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( v • V , ^ 1 ) ) - Mv • V x p) = -7>(v • VxP<2)) , J at e \ ai,a2) corresponds to the collision operator for the Maxwellians M(vtai) and M(v,ot2)
(4.1.96)
V
^ L at
+ I T ? ( V • Vxh&) = -V(v ■ V x (/' + 1 >), e
(4.1.9c)
132
M. Lachowicz
for j = 2 , 3 , . . . . Now Eq. (4.1.9a) together with (4.1.8a) result in the following equation for (u,p):
(4.1.10a) (4.1.10*)
£g-0, 1=1
duj
1 Y^
^ + iE".^ t1 = 1i
duj
= --dx^ + ^Ea^. • ' ^LtdiA 1=1 J J
1=1
1 2 i> = =1,2,3. . ,3.
(4.1.106) (4-1.106)
%
*
This hydrodynamic equation contains the singular terms (with respect o e). In order to avoid this difficulty, one can assume that U u = e£ u '' ,,
(4.1.11a)
ep' p = ep'
(4.1.116) (4.1.116)
and (u',p') satisfies the I N - S E (2.3.4). Such a type of assumption was proposed in [DM1]. Note that the initial layer equations are similar to those of Section 3.4. Moreover, the equation for the remainder has the analogous form and can be treated exactly in the same way as that in Section 3.5. Thus one has: T h e o r e m 4.1.1. Let to G]0,+oo[ be such that on the time interval [0,to] There exists a solution (u',p') to the I N - S E (2.3.4) and (0, u',T) satisfies Assumption 2.4.1, where g = g0 = const andT = T0 = const. Let the initial data (4.1.16) be such that
F =M MQ0 + G, G,
(4.1.12)
where r Mo0 = Af M[0o,eu [go, €u' , |t=o' t = o ,Tb] °l
and G satisfies the smallness condition (3.4.5) and G G Ho D Y^k with a and k being large enough. If 0 < e < e 0 , where e 0 = £o(to) is a critical value, then a solution f of Eq. (4.1.1) with q=l exists in L ^ O , ^ ; Y+°'fc°), for some e*o > 0, k0 > 0 and sup 1| f(t) M[eo,eu',T «/w (£\ 0](t) 0](t)--- /<°> / ( * ) --- M[eo,eW,T fm ( 1 ) -- «/W
€[0,to]
(?) U/
(?) Ve 2 y
2 ,:o < I ^°' »•■*• Cto cetoe2,
(4.1.13)
THE HYDRODYNAMIC LIMIT where cto is a constant (depending ont0).
133 Moreover,
f e C o ([0,
(4.1-14)
Estimate (4.1.13) for G = 0 (and so that for /W) = 0 for j = 0,1,...) was obtained in [DM1]. Consider now the case of q = 2 , 3 , . . . in Eq. (4.1.1). Then the following result can be formulated (cf. [DM1]): Remark 4.1.1. If (u',p') is a smooth solution of the IEE (2.3.3) then the theorem analogous to Theorem 4.1.1 can be formulated for Eq. (4.1.1) with q = 2,3,... . Theorem 4.1.1 leads to the conclusion that putting aside the initial layer the solution to Eq. (4.1.1) for q = 1 can be represented as /(*) = u + ef'(t),
(4.1.15)
where u is a global Maxwellian and / ' is an unknown function (nonsingular with respect to e). Therefore, one can consider the problem (4.1.1) with the initial data F = LJ + EF',
(4.1.16)
where F' is assumed to be independent of e. In the paper [BA3] the connection between the classical solution for the Boltzmann equation in the whole space 1R3 (due to Ukai [UK4]) for F' sufficiently small but independent of e with the classical solution of the I N SE for small initial data was studied and the strong convergence of / ' as e I 0 was proved. Some useful estimates regarding the dependence of the solution of Eq. (4.1.1) which is represented according to formula (4.1.15) on the parameter e can be found in the book by Maslova [MS2]. 4.2. Level of Weak Solutions The existence of a (time) global weak solution to the IN-SE (with large initial data, but corresponding to finite kinetic energy) was proved by Leray [LEI]. On the other hand, a (time) global solution (the renormalized solu tion) of the Boltzmann equation (with large initial data, but corresponding to finite mass, total energy and entropy) was obtained by Di Perna and
M. Lachowicz
134
Lions [DL1]. Both theorems have a similar nature as (cf. the discussion in [G02]) they allow certain global quantities (kinetic energy in the case of the IN—SE and total energy in the case of the Boltzmann equation) not to increase (in time) as well as to have a dissipation rate higher than expected. Both theorems do assert neither regularity nor uniqueness of the solutions. The first steps towards the mathematical description of the relation be tween the Di Perna and Lions renormalized solutions and Leray weak solu tions were done in [BA 1,2,5] - see also [GO2]. Consider the more general representation than that of (4.1.15) f(t)=u
+ e«'f'(t),
(4.2.1)
for q' > 1. The following (formal) result was formulated in [BA2] (see also [BA1,5] and [G02]) Theorem 4.2.1. Let f be a non-negative solution of Eq. (4.1.1) such that, when it is written according to formula (4.2.1), / ' converges in the sense of distribution and almost everywhere to a function h! as e tends to zero. Furthermore, assume that / /'(*, x, v) dv ,
/ Vif'(t, x, v) dv,
y « < |v| 2 /'(*,x l v)dv 1
/ ViVjf'(t} x, v) dv,
/'ay{v)»*/'(* 1 x f v)dv l
/nw(v)J(/',/')(*, x,v)dv, y,Si(v)^/'(i,x,v)dv,
ySi(v)J(/'J//)(t5x,v)dv
converge in the sense of distributions to / /i'(*,x,v)dv,
/ Viti(t,x,v)dv,
/
ViVjti{t,x,v)dv,
/ ^|v| 2 /i'(£,x,v)dv, /'ny(v)i; Jfc fc'(t,x l v)dv J
/^(v)J(/i',/i')(*,x,v)dv,
THE HYDRODYNAMIC LIMIT
y 3,(v)vift'(tlx,v)dv>
135
/ H i ( v ) J(/i',/*')(', x , v ) d v ;
for i,j, k = 1,2,3; where flij and Sj are £/ie unique solutions to the following equations: J(Lj,ni:j)(v)
= (viVj - -\v\A u(v)
(4.2.2a)
and J(w,3<)(v) = ( i|v| 3 ti, - 5 V i )
W(V).
(4.2.26)
Moreover, assume that all formally small terms in e vanish. Then the lim iting h' has the form
/i'(i,x,v)=a;(v)^,x)+v.u(t,x)+Q|v| 2 -0r(t,x)) , (4.2.3) where the density and temperature fluctuations g and T satisfy the Boussinesq relation (2.3.5a) and (g,u,T) is a weak function of: (i) the I N - S E (2.3.4) together with (2.3.5) for q = 1 and q' = 1; (ii) the SE (2.3.6) for q = 1 and q' > 1; (iii) the I E E (2.3.3) together with (2.3.56) with 0 instead of fiy for q > 1 and a7 = 1; (iv) £/ie trivial equations (2.3.6) tu^/i 0 instead of both ^iv and fi*H for q > 1 and q' > 1. The program by Bardos, Golse Levermore ([BA1,2,5] and [G02]) of find ing the connection between the Leray solutions of the I N - S E (the case (i)) or of weak solutions of the SE (the case (ii)) and the renormalized Di Perna and Lions solutions of the Boltzmann equation is not yet completed in the rigorous way. The hydrodynamic limits are based on the fundamental prin ciple of dynamics and then are strictly related to the local (in the space variable x) conservation laws. However, the only conservation law known to be satisfied by the renormalized solutions is that of mass and the ques tion whether the renormalized solutions satisfy local momentum and energy conservation is still open (cf. [DL1] and [BA5]). In [BA5] - Theorems 2.5 and 6.2 it is shown that if the family of renormalized solutions satisfies the local momentum conservation then the limit at the level of SE (the case (ii)) holds. At the level of the I N - S E (the case (i)) additional assumption are re quired to gain some weak time regularity for the moments f Vif'(t, x, v) dv
136
M. Lachowicz
(i = 1,2,3) as well as to avoid the concentration phenomena as e I 0 (see [BA1] - Theoreme 2, [BA2] - Section 5 as well as [G02] and [BA5] - As sumption (H2)). With these assumptions one can show (cf. [BA2,5]) the convergence at the level of I N - S E (the case (i)). One can hope (cf. Con clusions in [BA5]) that local conservation of momentum and energy for the renormalized solutions of the Boltzmann equation are only needed in the limit e —► 0. In such a case the assumption on conservation of momentum could be dropped and the Bardos, Golse and Levermore program would be completed at the level of the SE (the case (ii)).
Acknowledgments The content of this lecture was prepeared mostly when I enjoyed the hospi tality of the Politecnico di Torino (Italy) with the support derived from the Commission of the European Communities, Grant ERB-CIPA-CT-92/2245 p. 3623. The final stages of the research were partially supported by the Polish Research Council under Grant No. 2P 301 027 06.
THE HYDRODYNAMIC LIMIT
137
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[Mil] MIKA J. and PALCZEWSKI A., Application of the asymptotic expan sion method for singularly perturbed equations of the resonance type in the kinetic theory, Arch. Mech., 35 (1983), 395-408. [MI2] MIKA J. and PALCZEWSKI A., Asymptotic analysis of singularly per turbed systems of ordinary differential equations, Computers Math. Appl, 21 1991, 13-32. [MMl]MAMEDOV J A . D . , AsiROV S., and ATDAEV S., Inequalities The orems, Izdat. "YL'YM", Ashabad (1980), in Russian. [MNl] MATSUMURA A. and NISHIDA T., The initial value problem for the equations of motion of viscous and heat-conductive gases, J. Math. Kyoto Univ., 20 (1980), 67-104. [MN2] MATSUMURA A. and NISHIDA T., The initial value problem for the equations of motion of viscous and heat-conductive fluids, II, Proc. Japan Acad., 55 (1979), 337-342. [MOl] MORGENSTERN D., Analytical studies related to the MaxwellBoltzmann equation, Arch. Rational Mech. Anal. 4 (1955), 533-555. [MSI] MASLOVA N. and ROMANOVSKY J., Foundation of the Hilbert me thod in the theory of kinetic equations, Zh. Vychisl. Mat. i Mat. Fiz., 27, n. 11 (1987), 1680-1695, in Russian. [MS2] MASLOVA N., Nonlinear Evolution Equation. Kinetic Ap proach, Advances in Mathematics for Applied Sciences, 10, World Sci. (1993). [MUl] MURMANN M., On the derivation of hydrodynamics from molecular dynamics, J. Math. Phys., 25 (1984), 1356-1363. [Nil] NISHIDA T., Asymptotic behavior of solutions of the Boltzmann equation, in Trends in Applications of Pure Mathematics to Mechanics, vol. Ill, Ed. R.J. Knops, Pitman (1981), 190-203. [NI2] NISHIDA T., Fluid dynamical limit of the nonlinear Boltzmann equa tion to the level of the compressible Euler equation, Comm. Math. Phys., 61 (1978), 119-148. [OE1] OELSCHLAGER K., On the connection between Hamiltonian manyparticle systems and the hydrodynamical equations, Arch. Rational Mech. Anal, 115 (1991), 297-310. [OM1] O ' M A L L E Y R.E. J R . , Singular Perturbation Methods for Or dinary Differential Equations, Springer (1991).
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A., Exact and Chapman-Enskog solutions for the Carleman model, Math. Methods Appl. Sci., 6 (1984), 417-432.
[PA2]
A., Spectral properties of the space nonhomogeneous linearized Boltzmann operator, Transp. Theory Statist. Phys., 13, n. 3 and 4 (1984), 409-430.
[PE]
V.I., and MALYSHEV P.V., Math ematical Foundations of Classical Statistical Mechanics, Gor don and Breach (1989).
[PIl]
PiNSKY M.A., Asymptotic analysis of the linearized Boltzmann equation, SIAM-AMS Proc. vol. 10, R.E. O'Maller Jr. Ed. (1976), 119-130.
PALCZEWSKI
PALCZEWSKI
P E T R I N A D . Y A . , GERASIMENKO
[PI2] PiNSKY M.A., Lecture N o t e s on R a n d o m Evolution, World Sci. (1991). [POl]
The Boltzmann equation in the kinetic theory of gases, Amer. Math. Soc. Transl, 47 (1962), 193-216.
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T., Formation of singularities in three dimensional com pressible fluids, Comm. Math. Phys., 101 (1985), 475-485.
[SHI]
M., Local validity of the Boltzmann equation, Math. Methods Appl. Sci., 6 (1984), 539-549.
POVZNER A . Y A . ,
SIDERIS
SHINBROT
[SKI] SKOROHOD A.V., Stochastic Equation for Complex Systems, Nauka (1983) (in Russian) and Reidel Pub. Co. (1988). [SL1]
M. and TZAVARAS A.E., Remark on a self similar fluid dy namic limit for the Broadwell system, in Nonlinear Kinetic The ory and Mathematical Aspects of Hyperbolic Systems, Eds. V.C. Boffi, F. Bampi, and G. Toscani, Advances in Mathematics for Applied Sciences, 9, World Sci. (1992), 233-241.
[SOl]
Y., Asymptotic theory of flow of a rarefied gas over a smooth boundary I, in Rarefied Gas Dynamics, Eds. Trilling and Wachman, Academic Press (1969), 243-253.
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Y. and AOKI K., Steady gas flows past bodies at small Knudsen numbers - Boltzmann and hydrodynamic systems, Transp. The ory Statist. Phys., 16 (1987), 189-199.
SLEMROD
SONE
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[ST1] SHIZUTA Y., On the classical solutions of the Boltzmann equation, Comm. Pure Appl. Math., 36 (1983), 705-754. [SZ1]
A.S., Equations de type de Boltzmann, spatialement homogenes, Z. Wahrsch. Verw. Gebiete, 66 (1984), 559-592. SZNITMAN
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[TAl] TANAKA H., Probabilistic treatment of the Boltzmann equation of Maxwellian molecules, Z. Wahrsch. Verw. Gebiete, 46 (1978), 67105. [TR1] TRUESDELL C. and MUNCASTER R., Fundamentals of Maxwell's Kinetic Theory of a Simple Monoatomic Gas, Academic Press (1980). [UCl] UCHIYAMA K., Derivation of the Boltzmann equation from particle dynamics, Hiroshima Math. J., 18 (1988), 245-297. [UK1] UKAI S., P O I N T N., and GHIDOUCHE H., Sur la solution globale du probleme mixte de l'equation de Boltzmann non-lineaire, J. Math. Pures AppL, 57 (1978), 203-229. [UK2] UKAI S. and ASANO K., The Euler limit and initial layer of the nonlinear Boltzmann equation, Hokkaido Math. J., 12 (1983), 311332. [UK3] UKAI S. and ASANO K., On the fluid dynamical limit of the Boltz mann equation, in Recent Topics in Nonlinear PDE, Eds. M. Mimura and T. Nishida, North-Holland and Kinokuniya (1984), 120. [UK4] UKAI S., Solutions of the Boltzmann equation, Patterns and Waves, Studies in Math, and AppL, North-Holland and Ki nokuniya, 18 (1986), 37-96. [UK5] UKAI S., The incompressible limit and the initial layer of the com pressible Euler equation, J. Math. Kyoto Univ., 26 (1986), 323-331. [VAl] VASIL'EVA A.B. and BUTUZOV V.F., Asymptotic Expansions of Solutions of Singularly Perturbed Equations, Nauka (1973), in Russian. [VA2] VASIL'EVA A.B. and BUTUZOV V.F., Singularly Perturbed Eq uations in Critical Cases, Moscow University Press (1978), in Russian. [VII] VlSHIK M. and FURSIKOV A., Mathematical Problems of Sta tistical Hydrodynamics, Nauka (1980), (in Russian) and Kluwer (1988). [VK1] VON KARMAN T., Z. Angew. Math. Mech., 3 (1923), 395-396. [VOl] VORONINA V., A stochastic methods of solving an initial-boundaryvalue problem for the Boltzmann equation, Zh. Vychisl. Mat. i Mat. Fiz., 32 (1992), 576-586, in Russian.
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[VZl] VALLI A. and ZAJACZKOWSKI W., Navier-Stokes equations for com pressible fluid: global existence and qualitative properties of the solu tions in the general case, Comm. Math. Phys., 103 (1986), 259-296. [WAl] WAGNER W., A stochastic particle system associated with the spa tially inhomogeneous Boltzmann equation, Transp. Theory Statist. Phys., 23 (1994), 455-478. [WA2] WAGNER W., A convergence proof for Bird's Direct Simulation Mon te Carlo Method for the Boltzmann equation, J. Statist. Phys., 66 (1992), 1011-1044. [XI]
XlN Z., The fluid-dynamic limit of the Broadwell model of the non linear Boltzmann equation in the presence of shocks, Comm. Pure Appl. Math., 44 (1991), 679-713.
[ZI1] ZIEREP J., Similarity Laws and Modeling, M. Dekker (1971).
Lecture 3 AN INTRODUCTION TO KINETIC THEORY OF DENSE GASES
J. Polewczak
1.
Introduction
The Boltzmann equation describes well temporal behavior of a gas in a dilute gas regime. It can be formally derived from the BBGKY-hierarchy equations by taking the low density limit (the Boltzmann-Grad limit, e.g., [LN1], [CE1]) when the initial ensemble of the system possesses certain fac torization property. One of the most important and attractive properties of the kinetic theory based on the Boltzmann equation has been its Hfunction, and the corresponding ^-theorem. Monotonicity in time of H(t) together with its property of being equal to the equilibrium entropy when the ensemble is in equilibrium, makes Boltzmann's H-function an excellent candidate for the non-equilibrium entropy, at least in the case of the ideal gas. These facts establish an important bridge between macroscopic irre versible processes and microscopic dynamics. When we pass to moderately dense gases, the Enskog equation [EN1], [FE1] plays an important role in describing temporal behavior of a gas consisting of hard spheres. The ad vantage of considering only hard sphere system resides in two facts: the collisions are instantaneous and influence of multiple collisions (i.e. simul taneous encounters of more than two spheres) is negligible. In moderately dense gases the molecular diameter is no longer small compared with the 149
KINETIC THEORY OF DENSE GASES
151
conservation of energy. Furthermore, in contrast to the Boltzmann and the Enskog equations the square-well kinetic theory in [KRl] consists of two coupled equations for the one-particle distribution function fi(t, xi, vi) and the potential energy density up(t,xi). The function up(t,xi) is given in terms of the two-particle distribution function / 2 by *fp(*,Xl) = -
/
^ S W ( | X i - X 2 | ) / 2 ( « , X i , V i , X 2 , V 2 ) d V i d v 2 d X 2 . (1.2)
fixR3xR3
In this lecture, I want to present the above-mentioned square-well kinetic theory. Although this theory is well-established in statistical physics, it is relatively unknown in the mathematical community, even by mathemati cal physicists working on rigorous results for the Boltzmann and Enskog equations. Section 2 reviews the revised Enskog equation and will serve as a com parison for the more advanced kinetic theory developed in Section 3. In ad dition to many physical concepts underlying the theory, I will also present several properties of the square-well kinetic theory that seems to be im portant in obtaining existence and stability results for the corresponding system of equations. As the two preceding lectures show, several mathe matical theorems have been obtained for the Boltzmann equation and some simplifications of the Enskog equations. Among these are stability and global existence results and various hydrodynamical limits for these equa tions. None of these theorems has yet been proven for the square-well kinetic equation. In addition, the method of maximization of ensemble entropy that is used in derivation of the square-well kinetic theory is interesting in itself and, in principle, could be used to obtain still more advanced models of kinetic theory. The author hopes that the material presented here will raise interest in these directions. Parts of this lecture are based on the works of Polewczak [POl] and Polewczak and Stell [P02]. 2. The Revised Enskog Equation Consider a fluid consisting of hard spheres of diameter a and, for simplicity, mass m = 1. The state of the fluid is described by the one-particle distribu tion function / i ( t , x i , Vi) which changes in time due to free streaming and collisions. The function / i ( t , x i , v x ) repesents at time t the number density of particles at point xi with velocity vx. When two particles, with positions
J. Polewczak
152
at xi and x 2 , collide, their velocities Vi, v 2 take postcollisional values v[ = v i - n(n, vi - v 2 ) ,
v 2 = v 2 + n(n, vi - v 2 ) .
(2.1)
Here, (•, •) is the inner product in R 3 , and n is a vector along the line passing through the centers of the spheres at the moment of impact, i.e. n G §2+ = {n E M3 : |n| = 1, (vi - v 2 , n) > 0} . The exact rate of change of the distribution /i(t,Xi,Vi) is given by the equation
"gr
+ V l
^r
=
/
rfx
2^v2^12/2(*,Xi,Vi,X2,V2),
(2.2a)
where ^12/2 =a2 / [ / 2 ( t , X i , v i , x 2 , v 2 ) J ( x ! - x
2
-an)
-/2(i,xi,vi,x2,v2)(5(xi - x 2 +an)](n,vi - v2)dn.
(2.26)
The density of pairs of particles in collisional configurations is described by the two-particle distribution function / 2 . Expressions for the fn are given and discussed in terms of closed systems in section 3. We note that in the case of the gas considered in a spatial domain Q, ^ R3, equation (2.2a) with (2.2b) needs to be supplemented with suitable boundary conditions. Equation (2.2a) with (2.2b) is one way of writing the exact first BBGKY hierarchy equation for a hard sphere system, for which the matching condi tion /2(^,xi,v / 1 ,x 2 ,v 2 ) = / 2 ( t , x i , v i , x 2 , v 2 )
(2.3)
is satisfied for all v i , v 2 , and x i , x 2 with |xi - x 2 | = a + , where v i and v 2 are post-collisional velocities. The matching condition is typically lost when one introduces an approximate / 2 into (2.2a) and (2.2b), which be come irreversible. The usual way of introducing an approximate / 2 is by expressing it as a functional of f\ that is assumed to be independent of
J. Polewczak
150
mean free path between collisions. As the collision frequency is increased by the presence of other spheres, Enskog introduced an additional factor in the collision operator that is responsible for this increase. An impor tant consequence of this is that the transport of momentum and energy during collisions (negligible in the Boltzmann-Grad limit, and consequently in the Boltzmann equation) takes place over distances comparable to the separation of the molecules. In spite of its success in well predicting the transport coefficients (correct within 5% error for densities up to 3/4 of the close-packing density, see, for example, [BJ3]), in its original version, the standard Enskog theory (SET) suffers from several drawbacks. It is not known whether the kinetic theory based on the SET exhibits an if-function (see, however, [HU1] and [GM1] for partial results in this direction). Also, the SET does not drive a system with an external stationary force to the correct equilibrium distribution, and finally, in the case of mixtures, Onsager's reciprocity relations are not satisfied. The revised Enskog theory (RET) (see, [BJ1] and [RE1]) rectifies these drawbacks. In addition to the one-particle distribution function / i , description of dense gases and liquids, even on the hydrodynamical scale, requires the knowledge of the two-particle distribution function ji- Indeed, the expres sion for the potential energy density involves fa. (In the case of hard spheres system the potential energy density is zero.) This together with the fact that real molecules are not hard spheres has led many in search of a gener alization of the RET to the kinetic equations with more realistic potentials. Since smooth potentials can be approximated by a sequence of step func tions, the square-well potential
for r < a
(l.l)
for r > R .
Recently, for the potential
KINETIC THEORY OF DENSE GASES
153
boundary conditions. For our purposes it is convenient to do this by first writing f2 in the form /2(*,xi,vi,x2,v2) = G(i,xi,v1,x2,v2)/i(Mi,Vi)/i(*,X2,v2).
(2.4)
Next, let us observe that f2 and hence G enters the kinetic equation only for arguments that characterize the precoUisional conditions of binary hard sphere impact, i.e., for x12 = |xi - x 2 | = a+ and (vx - v 2 ,n> > 0. This is obvious for the second / 2 in (2.2b). The first / 2 is evaluated for primed velocities but at x 2 = xi — on, which makes it "precoUisional" also. I shall denote G for such precoUisional variables as Y. The way in which one approximates the exact two-particle correlation function G at impact gives rise to the different kinetic equations found in the literature. The Boltzmann equation is obtained by assuming that Y = 1 and that the change of /i(£,Xf,Vi), i = 1,2, over a length a for arbitrary t and Vi is negligible, so that /i(£,x;, v^) w fi(t,x.i + an,Vi). This choice for Y is adequate in the low density limit. For more general Y, the dilutegas limit is achieved when Y —> 1. In the homogeneous case (/i does not depend on a position) Y —>■ 1 is implied by pa3 —> 0. In nonhomogeneous situations, however, Y —> 1 is formally implied by the local mass estimate /
pit, y) dy -> 0
JB(x:,a)
for x 6 fl, where /o(t,xi)= /
/i(*,xi,vi)dvi,
J5(x,o) = {y € ft: |y - x| < a} ,
and Q C IR3 is a spatial domain where the fluid is confined. We observe that in the homogeneous case the local mass estimate is equivalent to pa3 — ► 0. An interesting generalization of the Boltzmann equation (in principle it is adequate to describe the dilute-gas limit no matter how rapid is the spatial change in / i , and hence in p, on the length scale of particle diameter) follows from making only the assumption Y = 1. In the literature this model is known under the name of the Boltzmann-Enskog equation. In the standard Enskog theory (SET) (see, [EN1] and [FE1]) Y is given by
YSET(t, X!, x2) = g2 ( V I p(t, 5 ± £ ) ) ,
(2.5)
154
J. Polewczak
where p(t, x) is the local density, and #2(^12 | p) is the pair correlation function at particle separation x\2 in an uniform equilibrium state at density p. In the revised Enskog theory (RET) (see, [BJ1] and [RE1]) Y is taken to be the "contact value" of the pair correlation function g2 for a nonuniform system at equilibrium with local density p(x) in which the correlations depend upon p(x) and the excluded volume of the spheres. In particular, there are no correlations between velocities in the system. In this case one can write RET YRET (t,x = 92(Xl, g2x(x2 l,x \p(tr•)) )) (t, uxX2)l , x 2 ) = I 2p(t,
•
(2.6) (2.6)
x12=a+ xi2=a+
The term "revised" points to the fact that in the revised Enskog equation g2 describes correlations of a nonuniform rather than a uniform equilibrium state, so that p2(xi,X2 | /?(•)) is a functional of p(-) rather than simply a function of the uniform density p. In terms of the formal Mayer cluster expansion, g2 has the form [ST1], HS 02(xi,x g2(xux2\p)2 \p) = eexp x p ((-P
(2.7) (2.7)
where 00
1
f
■■Jdxdx p(3) . .... p(k) X(xi,x = l1 + +^ J T^ — dx 3 ■• V(12 | 3 — Jb). p(ib)V(12|3...ik). k k p(3) X ( x 1 , X22 |\p) p) = _ 21 ) —! yy dx 3 • k =3 3 =
Q
Q
Here, p(k) = p(t>xk), and j3 = l/kBT, V(12 | 3 . . . k) is the sum of all graphs of k labeled points which are biconnected when the Mayer factor 5 /12 / 1 2 = eexxpp[[--^^5 ((|| xX 1l -- xx 2 | )) ]]--- l1
is added. The function (pHS is the hard spheres interaction potential given by HS
{l o ,
( • 00 0 0 ,,
0,
for for r < a for r > a .. for
(2.8)
In the case of the hard sphere system, the Mayer factor / 1 2 = 0 1 2 — 1, where 0 i 2 = @(|xi - x 2 | - a), and 0 is the Heaviside step function. As an
KINETIC THEORY OF DENSE GASES
155
example, I provide below the expressions of 1/(12 | 3 ... k) for k = 3,4 V(12|3) V(1213) =(l)/i — ( l ) / l83/28, /23,
(2.9a)
y(12|34) = ( 2 ) /1l 33//3344/24 /24 + V(U | 34) =(2)/ + (2)/i; (2)/l3/34/24/23 + (2)/i 3 //34/l4/24 $/3< l / 2 4 / 2 3 3
(2.9b) (2.%)
The numbers in parentheses represent the corresponding symmetry factors. This is precisely the above algebraic structure of g2 that plays a fundamental role in obtaining various a priori estimations leading to existence and stability results for the revised Enskog equation (RET). With the help of (2.4), (2.6) and (2.7) equation (2.2) assumes the form r»f f\to revised r o t r i c o H Enskog TT'.nclrrkcr equation omiafion of the ^+^=E(f) %+v!x~=E{f)
= E+(f)-E-(f), -E+{f) - E~{f)'
(2 io) (2.10) -
with
E+(f) = = a2 E+(f)=a2
/
R 3 xS2_ I
2 E'(f) == a
/
E-(f)=a2
f
Y ' i ? £ ; T / ( ^ x , v ' ) / ( t , x - a n , w , ) ( n , v - w ) d n d w , (2.10a) YRETf(t,x,v')f(t,x-an,w')(n,v-w)dndw,
(2.10a)
y ^ r / ( t , x , v ) / ( t , x + a n , w ) ( n , v - w ) d n d w , (2.106) YRETf(t,x,v)f(t,x
+ an,w)(n,v-w)dndw,
3
(2.106)
ET R x S 2 .RET where Y±RET = Y (t,-x.,x ± an). Here, for simplicity, the indices were where Y = YRET(t,x,x ± an). Here, for simplicity, the indices were dropped in /1 and in the independent variables, as well as V2 was replaced dropped in f\ and in the independent variables, as well as V2 was replaced by w. by w. Note that equation (2.10) becomes the Boltzmann equation with the Note that equation (2.10) becomes the Boltzmann equation with the hard spheres potential when YRET is replaced by one and the expressions hard spheres potential when YRET is replaced by one and the expressions x qF an, in (2.10a) and (2.10b), are replaced by x. x qF an, in (2.10a) and (2.10b), are replaced by x. The revised Enskog collision operator E(f) exhibits two important propThe revised Enskog collision operator E(f) exhibits two important properties. The first one is an analog of the corresponding collision invariants for erties. The first one is an analog of the corresponding collision invariants for the Boltzmann collision operator. The second states that the RET possess the Boltzmann collision operator. The second states that the RET possess an //"-function that formally drives the system to equilibrium. an //"-function that formally drives the system to equilibrium. 3 3 3 and f(t) G C0(n x M3), for t € [0,T], one For ip measurable on fl x E For ip measurable on fl x E and f(t) G C (n x M ), for t G [0,T], one 0
J. Polewczak
156 has the identity [P03], [P04]
j
= ±a2
i;(x,v)E(f)dvdx
QxR3
J
V>(x, v') + >(x + an, w')
QxR 3 xR 3 x§2_
■0(x, v) - ?/>(x + an, w) / ( £ , x , v ) / ( £ , x + a n , w ) x yKiii(i,x,x + an)(n,v- w)dndwdvdx,
(2.11)
where, at this stage, integrabihty conditions were ignored (e.g., it is enough to assume that YRET is bounded). Observe that for ip = 1, ip = v, and ip = |v| 2 , the left-hand side of identity (2.11) vanishes; this property corre sponds to conservation of the mass, momentum, and energy. Furthermore, in contrast to the case of the Boltzmann collision operator, for identity (2.11) to be true we had to integrate over position domain f l C R 3 . For / , a non-negative solution of (2.10), and for HRET(t) defined by [MAI] HRET(t)=
J
/(*,x,v)log/(t,x,v)dvdx
fixR3
" E ^ / k 2
~
d x i
■•• /<*KkP(2)...p(*)V(l...*) > (2.12)
Q
Q
where V(l...fc) is the sum of all irreducible Mayer graphs which doubly connect k particles, we have dHRET dt
<0.
As an illustration, I provide the expressions of V(1...
(2.13) k) for k = 2,3,4
ni2)=(l)/i2, V(123) = ( l ) / i 2 / 2 3 / i 3 ,
(2.14a) (2.146)
V(1234) = ( 3 ) / 1 2 / 2 3 / 3 4 / l 4 + ( 6 ) / i 2 / 2 3 / 3 4 / l 4 / l 3 + (l)/l2/23/34/l4/l3/24 •
(2.14c)
KINETIC THEORY OF DENSE GASES
157
As before, / y = 0 ( | x ; - Xj\ - a) are the Mayer factors and the numbers in parentheses represent the corresponding symmetry factors. In the case of the Boltzmann equation the corresponding Boltzmann //-function is given by the first term on the right-hand side of (2.12). Next, equality in (2.13) holds if and only if [RE1] /(*, x, v')/(*, x + an, w') = /(*, x, v)/(*, x + an, w ) ,
(2.15)
for all x, v, w and n such that (n, v - w) > 0. As pointed out by Resibois in [RE1], the last condition can be relaxed. Following the analysis in [RE1] together with the requirement that / ( £ , x , v ) be integrable with respect to v one obtains /(t,x,v)=p(^,x)(^)3/2exP(-^(v-uW)2),
(2.16)
where u ( t ) is fluid velocity and (5{t) = l/kBT(i) with T(t) fluid kinetic temperature. We observe that the form of / in (2.16) is very different from local equilibrium solutions of the Boltzmann equation, for which u and j5 can be functions of positions. In the case of the Boltzmann equation the if-function is constant in time if and only if the solution has the form /(«,x,v)=p(«,x)(^)3/2exp(-^(v-u(t,x))2).
(2.17)
Furthermore, due to the non-local character of the revised Enskog collision operator E(f)y the / which satisfies (2.13) with equality sign (i.e., / given in (2.16)) does not make the collision operator E(f) vanish. This fact is in contrast to the Boltzmann theory, where / given in (2.17) makes the Boltz mann collision operator vanish. Thus, relaxation processes in a dense fluid, as described by the RET, are more complicated as compared to the relax ation processes in dilute gases. Finally, after substituting / from (2.16) into (2.10), the stationary solutions (i.e., with df/dt = 0) satisfy the following equation [BJ2] Vlogp(x)= /
-£MX(x,x2|p)dx2,
(2.18)
where x i s given in (2.7) and the term / i 2 = 0 ( | x - x 2 | - a) is the Mayer factor. Equation (2.18) is the first member of the BBGKY equilibrium
J. Polewczak
158
hierarchy for the system of hard spheres. Since g i > 3, 0 2 ,i(xi,x 2 |p(*,-)) =exp{-/3(/>HS(\x1
1+
-x2|))
E ( F ^ / d X 3 - ' ' / d X f c p ( 3 ) " ' ' p w v r ( 1 2 | 3 " ' ' A : ) '(2,19) k = 3
Q
Q
are non-negative for / > 0. Indeed, non-negativity of <72,i|x12=a+ is crucial in obtaining the H-theovem for the corresponding kinetic equation [P04], [BL1]. While it is well known that #2 given in (2.7) is non-negative, at present except for i = 3, it is not known whether non-negativity of / implies 92,i\x =a+ > 0, for i > 4. In [BL1], this problem (i > 4) was formally resolved by removing from (2.19) all the terms containing odd numbers of fij (i.e., all non-positive terms). Due to lack of physical importance, this procedure is unsatisfactory. Equation (2.10), with p2)3 replacing the original pair correlation function #2, exhibits the following if-function H(t)=
j
/(t,x,v)log/(t,x,v)dvdx
f2xR 3
2 / / /i2p(*,xi)p(t,x 2 )dxidx ; Q
n
KINETIC THEORY OF DENSE GASES
-g / /
fi2f23fi3p(tyXi)p(tix2)p(t1X3)dxidx2dx3.
159
(2.20)
n Q Q
Let us note that whenever g2ti\x = a + > 0, for i > 4, the corresponding ^-function is expressed by the expression (2.12), with the infinite series truncated at k = i. The arguments developed in [DPI], [AK1], and [BL1], yield the follow ing global existence theorem for equation (2.10), with YRET replaced by 22'3*12=a+-
T h e o r e m 2.1. For vRET _ _ 1
and an initial value /(0,x,v) = / o ( x , v ) > 0 satisfying I
(l + |v| 2 + |x| 2 + | l o g / o ( x , v ) | ) / 0 ( x , v ) d v d x < o o ,
(2.21)
fixR 3
there exists a non-negative renormalized solution f(t,x,v) [0,T],T > 0, with the property
of (2.10) on
sup / (l + |v| 2 + |x| 2 + | l o g / ( i , x , v ) | ) / ( ^ , x , v ) d v r f x < C ( T ) . (2.22) te[o,T] J nxR3 Here, Q is the whole M3, or a three-dimensional torus. Further details on renormalized solutions can be found in [DPI] and [BL1]. I end this section with a remark regarding the physical interpretation of p2,i given by (2.19). The function #2,1 is the truncation (at k = i) of the Mayer cluster expansion (2.7), which at equilibrium is of order pl in the number density p, and thus yields the equation of state correct to order pi+1. We recall that the equation of state (written in terms of the virial coefficients Bk (T, p)), 00
pkBT
= l + YlPkBk+i(T,p),
(2.23)
160
J. Polewczak
:onsidered for hard spheres of diameter a contains virial coefficients inde pendent of the temperature T. For example, the second virial coefficient [k = 1) is equal to 2/37ra3, and the corresponding equation of the state is a;iven by
= l + ?7ra3/9,
(2.24)
pksT 3 which is the equilibrium equation of state of the fluid governed by equation (2.10) with YRET = 1. Successive approximations of the equilibrium equa tion of state, correct to order pi+1, are obtained by considering the equation (2.10) with YRET = g2,* i i 2 = a + 3.
The Square-Well Kinetic Equation
In this section I consider the kinetic equation with the square-well potential
(f>sw(r) r
oo,
(j)sw(r) = I - 7 , ,0,
for r < a for a < r < R
(3.1)
for r > R.
Here, as in section 2, particles have mass m = 1. The "collisions" are understood to be instantaneous and take place at the points where <j)SW is discontinuous. There are four different types of collisions that can be distinguished in the case of the square-well potential: (1) a collision at the hard core (at r = a + ) , (2) a collision entering the square-well (at r = i?~), (3) a collision leaving the square-well (at r = -R + ), and (4) a collision rebounding at the inner side of the square-well (at r = R~). The last type of collision occurs when the radial relative velocity is too small for escape from the well, i.e., is smaller than |v e s c | = y/^y. Observe (see, [BJ3]) that the collision here was defined as a single passage through the square-well edge, or a rebound from the hard core, or the inside of the square-well edge. At low densities a full two-body collision consists of a sequence of either entering, hard core and leaving collision, or an entering and a leaving collision. Furthermore, one has bound states consisting of either type (1) and type (4) collisions, or a sequence of type (4) collisions. Therefore, the partial collisions of one full collision are correlated. This is not the case for high densities. Indeed, at high densities the mean free path is small as compared to the square-well width R, and thus, between
KINETIC THEORY OF DENSE GASES
161
two successive partial collisions of any pair of particles the same pair of particles undergoes a large number of collisions with other particles. In the square-well kinetic theory, presented below, partial collisions will be assumed to be not correlated. Consequently, the regime of applicability of the theory is restricted to high density. As in the case of hard sphere systems one can derive an evolution equation, similar to the pseudo-Liouville equation, that governs the exact dynamics of the system interacting with the square-well potential (f)SW, as well as the corresponding analog of the BBGKY hierarchy for hard sphere systems [BJ3], [ER1], and [KR2]. The first hierarchy equation for the oneparticle distribution function / has the form ++ vv == QSW % t £ % § £ QSW(M(M
Qi +Qs Q4 /2) (3 (3.2) 2) == Q1U2) + Q»(h) + 0 (/ ) + Q4U2), 3 2 ^ + *•(/*) ^ + < - -
where Qi, for i = 1,2,3,4, are the collisions operators corresponding, respectively, to the four types of collisions mentioned above. The collision operators Qi(f2) = Qtih) ~ Q t 7 (/2), for i = 1,2,3,4, are given as follows 22 + w')(n, w)) ddn, Qi~(/2)=a ' ) ( n ,vv - w n , ddw w ,, Qtih) ■■= a // / 2 ( i£, ,xx, v, v, x, x -- aa+ n , w
(3.3a)
E 2 + Qiif2) c xx,) vv,, xx + n , v --ww) ) < idn n ddw w ), = a / / f22f (t, -1- a n ,, w w)) ((n, Qi(f2) ■■=
(3.36)
E 2 2 _ Q+(f2)=R ) d) dn nddww, , Qtih) ■■= R I/ / 2 ( £* ,, xx,,vv' t, ,xx- - i ?r nn, ,wwt' ) ( nn,,vv -- w w
(3.4a)
E 2 2 Q2(f2)=R ? ++ nn,,ww) )( n( n, v, v-- ww) )ddnnddww,, Q2U2) ■-= R / / 2/ 2((*£,,xx,,vv , x + i. R
(3.46) (3.46)
E 22
Q + ( / 2■■ ) ==J RR Qtih)
/ / /2 2((**,,xx,, v tJ , x + . R +fl+n,wt)(n,v-w)0 n , w i ) ( n , v - w )3dndw, 0 3 d n d w :, (3.5a) (3.5a) E
2 Q~(f = R2 / / /22((*£ , x ,,vv, ,xx -- i irtnT,nw, w) )( (nn,,vv - -w )wG) 30d3 dn nd dww, , 2)=R Q3U2) ■■
(3.56)
E
gQt(h) + ( / 2 ) ■==J RR22 / / 2/ 2((t*, x, x, ,vv,',,xx + i J?R- n" n, w , w' )' () n( n, v, v- -ww) )004 4ddnnddww,, (3.6a) E
J. Polewczak
162 Q-{f2)=R2
//2(*,x,v,x-irn,w)(n,v-w)04dndw.
(3.66)
E
Here, £ = R3 x S i , f2 is the two-particle distribution function, 63 = 0 ( ( n , v - w ) - | v e s c | ) , and 04 = 0 ( | v e s c | - ( n , v - w ) ) . The prime velocities in Q^ and Q% are given by v' = v — n(n, v - w ) ,
w' = w + n(n, v - w ) ,
(3.7)
while the dagger and double dagger velocities in Q^ and Q~£ are defined by v 1i = v
1 n (n, v — w) -a+ 2
+
1 (n, v —w) — a+ , (3.8) w = w + -n 1
with a+ = y ((n, v - w ) ) 2 + |v e s c | 2 and by
t = vV -
n (n, v — w) — a'
V1" =
t
1 (n, v — w) — a , (3.9) w = w + -n +
with
= V «n'
a
wr\y _ | v
12
The notation a+ and i? + in $1 above indicates that the function has to be evaluated just outside the hard core and the square-well, respectively; this evaluation is usually obtained by taking a suitable one-sided limit. The notation R~ indicates the evaluation taken just inside the square-well. The first important distinction, as compared to the hard sphere system, is the fact that, although the pairs of velocities in (3.8) and (3.9) obey conservation of the momentum, they do not obey conservation of the kinetic energy. A part of the kinetic energy is exchanged with the potential energy Df square-well. Indeed, we have vf2
+
w
f2
=
v2 +
w
2
+
2^
v$2 +
w$2 =
v2 +
w
2 _
2 7
^
^.1Q)
where |v e s c | = \flq. Equation (3.2) for / involves the unknown f2. As indicated in section 1, the closure on the one-particle distribution level is
KINETIC THEORY OF DENSE GASES
163
not viable due to the fact that / alone cannot describe the potential energy density of the system with a square-well potential. Since the closure on the level of the two-particle distribution function / 2 is too complex, instead, one closes equation (3.2) using an additional equation for the potential energy density up(t,x) (expressed in terms of / 2 , see, (1.2)), and then one tries to express / 2 as a functional of / and up. This last step is achieved through a maximization of the ensemble entropy subject to the constraints that at given t, the one particle distribution function /(£,x,v) and up(t,x) are reproduced correctly. First, from the second hierarchy equation (see, for example, [BJ3]) the equation for up(t,x) has the form —u p (t,x) + - —
/
05M/(|x-x2|)/2(i,x,v,x2,w)dwdvdx2
fixR3xR3
jR2
/
/2(*,x,v,x-i?
n,w)(n,v-w)
R3xR3xS*.
x 0((n, v - w) —
7#
\vesc\)dndwdv
/ 2 (£,x, v , x + R+n, w)(n, v - w)dndwdv.
/
(3.11)
R 3 xR 3 xS2_
Now, the maximum entropy procedure is used to make equations (3.2) and (3.11) the closed system of equations for / ( t , x , v) and u p (t,x). Sim ilarly to the case of the revised Enskog equation [RE1], one constructs an (appproximate) ensemble fff that maximizes the ensemble entropy (defined here up to an additive constant) S(fN)
= -kB
/ fN^i,.
■. ,zN)\og[N\fN(zu
... ,zN)] dz1---dzN,
(3.12)
under two constraints. The first one expresses the fact that fjjf reproduces correctly the one-particle distribution function / , i.e., f(t,z)=
f
N
226(z-Zi)fjjf(zu...,zN)dz1"-dxN.
(3.13)
164
J. Polewczak
Here, z = (x, v), z^ = (x^, v;), for i = 1 , . . . , JV, where JV denotes the number of particles, and fw is the normalized TV-particle distribution function, i.e., ffsfdz\ •• ••••dz;v dzpi == 11.. // /iV^Zl I point out that in the case of the hard sphere potential (2.8), constraint (3.13) alone generates RET's f$f as a functional of / , so RET's closure relation is attained at the level of the first hierarchy equation. Here, in order to simplify notation /w was considered only in a canonical ensemble. The second constraint expresses the fact that fj^f reproduces correctly the potential energy density up(t,x), i.e.,
r N \6(x-
/*
uupp(t,x) (t,x) = = Y Y, J
I
N
-
1
SW
S(X-^)-J2^
(\^-^J\)
-x,|)
i=l
^ z i • •dzAT. (3.14) fffdzi-'-dzN. (3.14)
/JV
Next, one maximizes S(/N) (see, for example, [KR1] and [BJ3]) under constraints (3.13) and (3.14). In doing so, we use the method of undetermined Lagrange multipliers. This results in the following variation with respect to IN
r /• " log /N+ A(t, z) 2_^ $fN |\ // /IN fN + / X(t, Y <5(z
JV N
-
+y*/3(*,x) + /W.xJ^^x-xOr^^dxi-Xj-Ddx J
1ml
i 1
dzi
j*i
.
(3.15)
}
where A(£, z) and /3(x, t) are Lagrange multipliers corresponding to the constraints for / ( £ , x , v ) and up(t,x), respectively. Equation (3.15) yields
A(£, z, ) / */*{log/jv + l + ]£ A(t,zO
J
^ ^
^
1i
»=i »=i N N
+ ^(t,x )^^(|x + 2 ^ ( * ' X * )i ] C ^ S W ( I X *i "-XxJ,I| ))
n Idzi • = 0. f d z 1 - - -•d•zdz;v A r = 0.
(3.16) (3.16)
KINETIC THEORY OF DENSE GASES
165
The solution of (3.16) has the form fM
JN —
-.
1 E(t)N\ ° X P
N
N
N
-£A(t,z,-)--EE^ S H / (|xi- -Xil)
.
(3.17)
Here,
fly i9(t,x<*)] + 0{t,: \[m*i) 4) + i )] N == |[)8(*,x and E(£) is the normalization constant depending on A(£,x;,v;) and (3^. The field /?(£, x) can be interpreted as the inverse of the local potential energy temperature that in equilibrium coincides with the kinetic energy temperature. Furthermore, in equilibrium, A = |/?|v| 2 and E(t) (modulo a multiplicative constant) reduces to the canonical partition function. As in the case of the corresponding approximate ensemble for the RET [RE1], the velocity dependence in (3.17) appears only in the factors exp(—A(i,Xi, v^)). This means that velocity correlations are neglected (partial collisions at the square-well edge are assumed to be uncorrelated). As indicated in the beginning of this section, this approximation is good for high densities. The expression (3.17) for fjif yields the following formulas for
//,,.^( t, ,xx, v, ,vj -) =p(*,x)exp[-A(*,x,v)] ^ x ) e ^f;(-t xx y) ' x - v ) ' ,
(3.18) (3.i8)
where £(t,x) is the local fugacity, C(t, x) = / exp[-A(t, C(t,x)= exp[-A(*,x,v)]dv, x, v)] dv,
(3.19)
and / 22 (i,z ( i , z 1i ,,zz 22 ) = / ( i , x i1 , v 11 ) / ( i ,,xx22,,vv22))pp22((xxi1,,xx22 | p (\p{t,-),(3(t,-)). f,-),^,-))-
(3.20) (3-20)
Both, the local fugacity ( and the pair correlation function g2l are functional of p(t, x) and /3(t, x), which may be expressed in terms of the Mayer expansion [ST1], where each vertex is weighted by the density field p(t,x) and the Mayer factors assume the form w f/i:j„ = exp =exp{-0 {-0n^ij
(3.21)
J. Polewczak
166
In particular,
^2(x1,x2|/9,^)=exp(-^5iy(|x1-x2|))x(x1,x2|p,/3),
(3.22)
where X= l +
f^j^-^jdx3--*=3
Q
JdxkP(3)...p(k)V(12\S...k). Q
Here, as in expansion (2.7), p(k) = p(t, xk), K(12 | 3 . . . k) is the sum of all graphs of k labeled points which are biconnected when the Mayer factor /12=exp[-/W5^(|xi-x2|)]-l is added. Except for a different expression of the Mayer factors fij, the above expansion has the same algebraic structure as the Mayer expansion (2.7) of g2 in the RET. A noteworthy property of p 2 in (3.22) is its discontinuity at the squarewell edge: g2(xi,x2+R~x12\p,/3)
= exp(/3i 2 7)p 2 (xi,x 2 -I- R+xi2
| p,(3),
(3.23)
where x i 2 = (xi — x 2 ) / | x i — x 2 |. Discontinuities at a and R are the sources of collisional transfer of momentum and energy that in turn generate strong exchange between kinetic and potential energy. Now, from (3.14) (see also (1.2)), up(t, x) is also a functional of p(t,x) and /3(t,x), and by formally inverting this relation, one can express j3(t,x) as a functional of up(t,x) and p(t,x). Thus, inserting (3.20) and (3.22) into (3.2) and (3.11) yields the square-well kinetic theory consisting of the coupled equations for / and up. Finally, I point out that instead of f(t, x, v) and up(t,x), one has an option of switching to / ( t , x , v) and /3(£,x) as the unknown functions appearing in equations (3.2) and (3.11). One of the important features of the square-well kinetic equation based on (3.2) and (3.11) is its if-theorem. For the ensemble (3.17), with (xi, v x ) replaced by (x, v), the entropy (3.12) has the form ^Wj5f)(t)=log(EWAr!) + | / ( t , x 1 , v 1 ) A ( t , x l j v 1 ) d v 1 d x 1
KINETIC THEORY OF DENSE GASES + J0(t / 0(t,xi)u p(t,x.i)dx.i 1x1)up(t,x 1)dxi.
167 (3.24)
.
Using the fact that the normalization of fff yields --log(EJV!) log(SiV!) + yf /f-± / pu^dx! dxx = 0, — ddw d xl i ++ fu p^ V ldx
(3.25)
one obtains
i1 dS(fff) rfS(/ff) r df dv\dx.i = x dt dt kB i;^^ j -mdVidXi +
-I'
r ,dudu p T, dx\ . J -drdtd*1-
*{, 0
(3.26) (326)
Next, using equations (3.2) and (3.11) together with the property (3.23) (for more details, see [KR1] and [BW1]), one has 1 dS(fff) dS(fM) k dt dt kB
X
=
1 4 f f w\ An, 2 ^ \ l ^ ( x , xx + ADin n | p\p,0l , / ? ) //(*,x, ( t , x ) vv)/(t,S ) / ( t , x :++ D W1 i n,w) i=l i=\
v
p
*-
//(*,x,v)/(t, ( * , x , v ) / ( t , xx + AAnn,,ww) ) .j (i))/(t,x + D ( i ) ) exp(-£; e x p ( - J Ei ;[/3(i,x) ^,x + An)]/2) ~°&S / /((tt, ,xx,,vv(0)/(*,x A inn,, w w(0) p(t,x i [ / 3 ( ^ x+) +
-- / (/ ft c, xx, , vv)/(t, ) / ( t ) xx + ) + ( t , xx,) vv^))/(t, W ) / ( t ) xx + D 1nn,) wW) +A A nn ,, ww) + //(t, +A w
r = nn>x RR33 xx ER33 xxSs2 2+ +, , " R++,, --R-, i ? - , - i 2-RA = a+, a+, R and Ei ===0,0,--- 77,, 77, 0 £<
(3.27) (3.27)
J. Polewczak
168
for i — 1,2,3,4, respectively. Here, v (i)
_ v'5
v
t jv t ?
w ( l ) = w', w t ,
v',
w
t , w',
and 0 ^ ( r ) = a 2 0 ( r ) , R2Q(r),
R20(r
- |v e s c |),
fl20(|vesc|
- r),
for i = 1,2,3,4, respectively. Since g2 > 0 for / > 0, the inequality zflogrc - logy) > x - y, for x,y > 0, applied to the terms within the square brackets of (3.27) for i = 1,2,3,4 implies dS(fff)/dt>0.
(3.28)
In other words, the kinetic theory based on the coupled equations (3.2) and (3.11) possesses an H-functional (equal to -S(fj!f)). Next, applying the fact that x(\ogy — logx) —y - x only when x = y to the terms within the square brackets of (3.27), for i — 1,2,3,4, we get the functional form of stationary points of S(fj!f)(t) /.,(t,x,v) = p ( ( , x ) ( ^ ) 3 / 2 e x p ( - ^ ( v - u ( t ) ) 2 )
(3.29)
and
Mt x)=
(3 30)
' k£®-
-
Thus, the macroscopic parameters p, T and u completely determine the ensemble fjlf which satisfies dS(f}f)/dt = 0. As in the case of the RET, a stationary solution of (3.2) and (3.11) for which dS(fff)/dt = 0 yields the following equation for p(x.)
Vlogp(x) = j \j^J n
X(x,x 2 \p,{3eq)dx2
,
(3.31)
where x is given in (3.22). Here, the Mayer factor has the form /12 = exp [-Peq
(3.32)
KINETIC THEORY OF DENSE GASES
169
and - ^
= {S(x - x 2 - a+) + [1 - exp(/3 e ,7)] <*(* - x 2 - R+} x ,
(3.33)
where x = (x - x 2 ) / | x - x 2 |. Equation (3.31) is the first member of the BBGKY equilibrium hierarchy for the system with the square-well potential (3.1). Hence, at equilibrium, fjlf reduces to the usual canonical ensemble. Inequality (3.28) shows that one can construct a kinetic theory for strongly interacting particles that is nonlocal in character and has built in mechanisms of conservation of the total energy, as well as trend to equi librium. Furthermore, its equilibrium state is in full agreement with the equilibrium statistical mechanics of the system interacting with square-well potential (3.1). Similarly to the revised Enskog theory, the nonlocality is manifested in the fact that dS(fj{f)/dt = 0 is a necessary, but not sufficient condition for Qsw(f) = 0. The above kinetic is the third in succession version of the kinetic variational theory introduced in [ST2]. It is usually referred to as KVTIII. Next, I present some additional properties of the KVTIII that are important in obtaining existence and stability results for the coupled equations (3.2) and (3.11). I start with an analog of Boltzmann's collision invariants. P r o p o s i t i o n 3 . 1 . Let f € C0(Q x R 3 ) and f2 E C0{Q x E 3 x 17 x R3). Then, for all tft measurable functions o n f i x l 3 ,
J 0(x,v)Qi(/)dvdk
(3.34)
fixR3 1 2 a
= 2
I
V>(x, v') -I- ^ ( x + an, w') - ip(x, v) - ^ ( x + an, w)
QxR 3 xR 3 xS^_
x /2(£,x,v,x + a+n, w)(n,v - w ) d n d w d v d x ,
/ fixR 3
^ ( x , v ) Q2(f) + Q*U) dvdx
(3.35)
J. Polewczak
170 -R2
>(x, v t ) + ^ ( x + i t a , w t ) - ^ ( x , v) - V ( x +
j
Rn w
, )
fixR3xR3xS2_
x /2(t,x,v,x + #+n,w)(n,v - w)dndwdvdx
+ -R2
/
^(x.v-t) + V > ( x - # n , w t ) - - 0 ( x , v ) - ^ ( x - i ? n , w )
nxR3xR3xS2.
x / 2 (*,x, v , x - i? n , w ) ( n , v - w)@((n, v - w) - |v e s c |) d n d w d v d x , and |
V>(x,v)Q 4 (/)dvdx
(3.36)
QxR 3
ifl2
/
L ( x , v') + ^ ( x - Rn, w') - 0(x, v) - ^ ( x - Rn, w)
fixR3xR3xS2_
x / 2 (£,x, v , x — i2~n, w)(n, v — w ) 0 ( | v e s c | — (n, v — w)) d n d w d v d x , where / 2 is provided in (3.20) with g2 given by (3.22). In order to avoid any problems with convergence of the integrals in (3.34), (3.35), and (3.36), the functions / and / 2 were assumed to be con tinuous and with compact supports. The proposition also holds under more general conditions on / and / 2 that make the above integrals well defined. Proof: The proof of identities (3.34) and (3.36) is very similar to the proof of identity (2.11) for the RET (see, for example, [REl] or [BLl]). In order to show (3.35), observe that the Jacobians of the transformations (v, w) \-¥ ( v t , w t ) and (v,w) (->• (v+,w+) are (n,v - w ) / a + , and ( n , v - w)/o: _ , respectively (with a+ and a - defined in (3.8) and (3.9)). Furthermore, it is easy to see that (n,vt - w t ) = a+ and (n, v+ — w+) = a~. Next, the change of variables of integration, (v,w) -» ( v t , w t ) , in Q j ( / ) together with the fact that in this process v (as a function of v t and w t ) becomes
KINETIC THEORY OF DENSE GASES
171
v+, yields dvdx = Jj 0(x, iP(x,v)Q+(f)dvdx =■i» ±R v)<# 2
j
(/)
fixR33
?/>(x, V ( x ,Vv+t))//22( (t ,tX, x, X, x- - iJJT- nn,w) ,w)
/
3 j
3
n x
x (n,v - w ) 0 ( ( n , v - w) - |v csc |) dndwdvdx.
(3.37)
Similarly, after the change of variables of integration, (v, w) -¥ (v+,w+), in Qt(f) ( m this process v becomes v ' ) one obtains /
(3.38)
T/;(x,v)g+(/)dvdx iP(x,v)Q$(f)dvdx
ftxR3 fixR
= -R = - i l22
//
^(x, w)(n, v — - w) w)dn dndwdvdx dw dv dx . . ^ ( x , vv 't ))/2(i,x, / 2 ( t , x , vv ,, xx + + iln, i2n,w)(n,v-
3 3 32 O x R3xR x RxSx+S 2 QxU
Finally, after the change of variables of integration, v ^ w and n —>■ —n, in the sum of (3.37) and (3.38) one obtains (3.35). ■ An immediate consequence of Proposition 3.1 is Corollary 3.2. Suppose f G C0(ft x E 3 ) and f2 e C0(Q x E 3 x O x R 3 ). Then, for ip — 1 and ip = v, SW /f ipQ i>QSW (f) dv dv dx dx = = 0, (f)
(3.39)
QxU3
and for ip = |v| 2 , /
+ sw \\v\ n,w) i | v2|Q2 SW Q (f)dvdx=^J\f '(/)
QxR Q x R3 3
(3.40)
r
dv dx , n , v --- w) dn dw dndwdvdx, - / 2/ 2((*t ,>xx, ,vv, ,xx - i 2R~n,n , w)0((n, w ) 0 ( ( n ,vv --- w) -—|v esc csc|) ((n, where T = Q x M3 x M3 x S 2 .
172
J. Polewczak
In contrast to the RET, identity (3.40) implies that, for solutions of (3.2) and (3.11), the kinetic energy
1
1, 2 2 f(t,x,v)dvdx v) dv dx -l |-\v\ v | /(*,x, 3 JQxR 3 ./Ov R 2
/
is not conserved. For solutions of equations (3.2) and (3.11), identity (3.40) yields the following conservation of the total energy
d 2 / i-\v\ = 00. . | v | 2f(t,x,v)dvdx+ / ( * , x , v ) ( i v d x + / u p (utp,(t,x)dx x)dx = dt at [ J 3 2 J QXR n
—
fixR3
(3.41)
Q
Let us note that when the depth 7 of the square-well potential (3.10) approaches zero and R -¥ a (i.e., when <j>sw {r) -> 4>HS(r)), formally at least, fnup(t,x)dx —>• 0, and equation (3.41) reduces to the conservation of kinetic energy for the RET. This is in agreement with the fact that for systems interacting with hard spheres potential (2.8), the potential energy density up(t,x) (see (1.2)) is zero. Although inequality (3.28) shows that KVTIII possesses a monotonic functional, the form of S}f is not very operative. One would like to express an if-function directly in terms of / and up. Consider the functional sw Hsw (f,f3)(t) x,v)log/(£,x,v) ivdx H (f,P)(t)== J /(t,x,v)log/(«,x,v)dvdx J Ht,
(3.42)
QxR 3
dXi
-^h.J
~ Yl if / k=2
Q
dxi
-hit,
x)u (t,: p(«, K) dx, dxkp(l)...p(k)V(l. . . * ) - k) - f fi(t '■' •• •/ / fokpil) ■ ■ ■ p(k) V(1... x) dx, t px)ix n n
where V ( l . . . k) is the sum of all irreducible Mayer graphs, given in (3.21), which doubly connect k particles. The following result holds [P02] Proposition 3.3. For / ( t , x , v ) > 0 and up(t,x), equations (3.2) and (3.11),
jjtt[H [Hswsw u,mt)
solutions of the coupled
(3.43) (3.43)
Furthermore, ft[Hsw (f,(3))(i) = 0 if and only iff is given by (3.28) (for any p(t,x), u(t), and T(t)) and P(t,x) = l/kBT(t).
KINETIC THEORY OF DENSE GASES
173
Note that the first two terms of Hsw have the same algebraic form as the ^-functional for the RET. Here, however, the Mayer factors j { j appearing in V(l... k) correspond to the square-well potential <j>sw. Due to the lack of convergence properties for the infinity sum in (3.42) the above result is rather formal. Similarly to the case of the RET, one can consider a truncation of the infinite series for g2 in (3.22) at k = i. As before, one can show that as long as the contact values of the truncated g2 are non-negative (for / > 0), the corresponding coupled equations (3.2) and (3.11) (i.e., with Qi replaced by the truncated series at k = i) exhibit an if-function given by (3.42), with the infinite sum truncated at k = i > 3. Next, by recognizing that the second term of (3.42) evaluated at feq is equal to PeqAeXcess, where Aexcess is the (non-uniform) equilibrium nonideal part of free energy density of the system with the potential <j>sw, one can write Hj?qw in the form Hsw e «
= — kBT
— kBT'
(3 44) {6AV
where A is the Helmholtz free energy and U = / w p (t,x)o?x is the internal energy. The classical equilibrium thermodynamics identity
A=
U-TS,
where S is the equilibrium entropy, shows that, modulo an additive constant, the right hand side of (3.44) is equal to -S/ksI also point out that the expression for —Hsw coincides, up to an ad ditive constant, with the formula for the entropy given in [BW1] as well as with the expression for Sj§. In this section I have considered the square-well kinetic equation. Its success depends in part on how well it describes various transport properties (and in particular, the density and temperature dependence of the transport coefficients they predict, see [BJ3] and [KR2]) and also in part on possibility of proving existence and stability theorems for them. I end this section with the estimation that is crucial in proving existence and stability results. Due to enormous mathematical complexity of the kinetic equations presented
J. Polewczak
174
here, I consider a simple model of the KVTIII that arises when one retains only the first term of gi expansion given in (3.22). Consider equations (3.2) and (3.11) with gi given by
fO,
for Ixi — X2I < a
g2 = e x p ( - / W ^ ( | x 1 2 | ) ) = < exp[7& 2 ], for a < |xi - x 2 | < R (3.45)
U,
for Ixi — X2I > R,
where x i 2 = xi — X2 and 1
& 2 = -[/?(*, xx)+/?(*, x2)] The corresponding if-function has the form: Hsw(f,{3)(t)=
J
/(t,x,v)log/(t,x,v)dvdx
fixR 3
p(t, Xi)p(t, x 2 ) dx 2 dxi
/
(3.46)
Jix(nn{o<|xi-x2|
[70i2 - l]p(*,xi)p(«,x 2 )exp[7/3i2]dx 2 rfxi .
/
fix(nn{a<|xi-x2|?}) The following theorem holds [P02] Theorem 3.4. If an initial value /o > 0 and (30 satisfy
j
(l + |v| 2 + | l o g / o ( x , v ) | ) / 0 ( x , v ) d v d x < C 0 < o o
(3.47)
nxR3 and [\up(0,x)\dx
(3.48)
KINETIC THEORY OF DENSE GASES respectively, then, smooth solutions f(t,x,v)
175 > 0 and /?(*,x) satisfy
f (l + |v| 2 + | l o g / ( * , x , v ) | ) / ( * , x , v ) d v d x < C
(3.49)
JlxR 3
and / |up(t,x)|dx
(3.50)
Q
uniformly in t e [0, oo). Here, Q = [0, L{\ x [0, L2] x [0, L3] with the periodic boundary conditions. Theorem 3.4 provides the estimations that are essential in obtaining global existence theorems for (3.2) and (3.11). Work on these problems is in progress. An important area of research not mentioned in this lecture is study of the hydrodynamic limit for the KVTIII. Formally (see, [BJ3] and [KR2]), the hydrodynamic equations are derived by applying the Chapman-Enskog procedure to the system of kinetic equations (3.2) and (3.11). In this case, the procedure needs some modifications in order to accommodate nonvanishing potential energy density. As the result of this limiting process, one obtains not only macroscopic equations for the fluxes of mass, momentum, and energy, but in addition, explicit expressions for the transport coeffi cients such as viscosity, conductivity, and diffusivity. Although the trans port coefficients appear explicitly in hydrodynamics equations, they cannot be computed on the basis of the macroscopic description alone. That is why the hydrodynamic limits of kinetic equations play an important role in understanding the gap between the atomic structure of matter and its continuum-like behavior at the macroscopic level.
J. Polewczak
176
References [AKl]
L. and CERCIGNANI C , Global existence in L1 for the Enskog equation and convergence of solutions to solutions of the Boltzmann equation, J. Statist. Phys., 59 (1990), 845-867.
[BJ1]
H. and E R N S T M.H., The modified Enskog equa tion, Physica, 68 (1973), 437-456.
[BJ2]
H., Equilibrium distribution of hard sphere systems and revised Enskog theory, Phys. Rev. Lett, 51 (1983), 1503-1505.
[BJ3]
H., Kinetic theory of dense gases and liquids, in Fun d a m e n t a l P r o b l e m s in Statistical M e c h a n i c s V I I , H. van Bei jren Ed., Elsevier (1990), 357-380.
[BL1]
BELLOMO N., LACHOWICZ M., POLEWCZAK J., and TOSCANI
ARKERYD
VAN B E I J E R E N
VAN B E I J E R E N
VAN B E I J R E N
G.,
M a t h e m a t i c a l Topics in N o n l i n e a r K i n e t i c T h e o r y I I : T h e Enskog E q u a t i o n , Advances in Mathematics for Applied Sciences n. 1, World Sci. (1991). [BW1]
J. and STELL G., Local //"-theorem for a kinetic variational theory, J. Statist. Phys., 56 (1989), 821-840.
[CE1]
CERCIGNANI C., T h e o r y a n d A p p l i c a t i o n of t h e B o l t z m a n n E q u a t i o n , Springer (1988).
[DAI]
H.T., R I C E S.A., and SENGERS J.V., On the kinetic theory of dense fluids. IX. The fluid of rigid spheres with a square-well attraction, J. Chem. Phys., 35 (1961), 2210-2233.
[DPI]
R. and LlONS P.L., On the Cauchy problem for the Boltzmann Equation: Global existence and weak stability results, Annals of Math., 130 (1990), 1189-1214.
[EN1]
ENSKOG D., Kinetische Theorie, Kungl. Svenska Vetenskaps Akademiens Handl., 63, No. 4 (1921), English transl. in S. Brush, Kinetic T h e o r y , Vol. 3, Pergamon Press (1972).
[ER1]
E R N S T M.H.,
BLAWZDZIEWICZ
DAVIS
DIPERNA
DORFMAN J.R.,
H O E G Y W.,
and
VAN LEEUWEN
J.M.J., Hard sphere dynamics and binary-collision operators, Physica, 45 (1969), 127-146. [FEl]
J.H. and K A P E R H.G., M a t h e m a t i c a l T h e o r y of T r a n s p o r t P r o c e s s e s , North-Holland (1972). FERZIGER
KINETIC THEORY OF DENSE GASES
177
[GMl] GRMELA M. and GARCIA-COLIN L.S., Compatibility of the Enskog kinetic theory with thermodynamics. I, Phys. Rev. A, 22 (1980), 1295-1304. [HU1] HUBERT D., tf-theorem for the Enskog kinetic equation, Phys. Chem. Liq., 6 (1977), 71-98. [KR1]
KARKHECK J.,
VAN BEIJEREN H.,
DE SCHEPPER I., and
STELL
G., Kinetic theory and H theorem for a dense square-well fluid, Phys. Rev. A, 32 (1985), 2517-2520. [KR2] KARKHECK J., Irreversible processes, kinetic equations, and ensem bles of maximum entropy, in Flow, Diffusion, and R a t e P r o cesses, Advances in Thermodynamics Vol. 6, S. Sieniuticz and P. Salamon Eds., Taylor & Francis (1992), 23-57. [LN1]
O.E., Time evolution of large classical systems, in Dy namical Systems, Theory and Applications, J. Moser Ed., Lecture Notes in Physics, Vol. 38, Springer (1975), 1-111. LANFORD
[MAI] MARESCHAL M., BLAWZDZIEWICZ J., and PIASECKI J., Local en tropy production from the revised Enskog equation: General for mulation for inhomogeneous fluids, Phys. Rev. Lett., 52 (1984), 1169-1172. [POl]
J., Global existence in L1 for the generalized Enskog equation, J. Stat. Phys., 59 (1990), 461-500.
[P02]
POLEWCZAK
[P03]
J., Global Existence in L1 for the modified Nonlinear Enskog Equation in M?, J. Stat. Phys., 56 (1989), 159-173.
[P04]
POLEWCZAK
[RE1]
P., //"-theorem for the (modified) nonlinear Enskog equa tion, J. Statist. Phys., 19 (1978), 593-609.
[ST1]
G., Cluster expansions for classical systems in equilibrium, in T h e Equilibrium Theory of Classical Fluids, H. Frisch and J. Lebowitz Eds., Benjamin (1964).
[ST2]
G., KARKHECK J., and H. VAN BEIJEREN, Kinetic mean field theories: Results of energy constraint in maximizing entropy, J. Chem. Phys., 79 (1983), 3166-3167.
POLEWCZAK
J. and STELL G., On some mathematical and physical aspects of the if-theorems in various kinetic theories, to appear. POLEWCZAK
J. and STELL G., New properties of a class of gener alized kinetic equations, J. Statist. Phys., 64 (1991), 437-464.
RESIBOIS
STELL
STELL
Lecture 4 COMPUTATIONAL METHODS FOR THE BOLTZMANN EQUATION
W. Walus
1.
Introduction
The Boltzmann equation describes an evolution of a rarefied substance whose particles during a flow undergo binary interactions g + v V
x
/ = J(/,/),
(1.1)
where f(t, x, v) is the distribution function of the particles. The distribution function depends on the time t € IR+, the position x € IR and the velocity v eIR 3 . The mathematical analysis of the Boltzmann equation (1.1) for a wide range of important models is well developed at present (e.g. existence and uniqueness, analysis of asymptotic expansions, correlation with fluid dy namics) as presented in [BE1], [AB1], and [LAI]. The equation (1.1) de scribes physical phenomena which are often of great engineering and tech nological importance (in aerospace industry, or currently in semiconductor design). For that reason, analytical and computational methods of solving (1.1) have been studied extensively since the first computer hardware mak ing these calculations feasible. In general, the computational techniques for the Boltzmann equation can be divided into two categories: deterministic 179
180
W. Walus
methods and stochastic methods. In this lecture we shall concentrate on the deterministic methods giving fairly detailed description of the methods and in some cases relevant mathematical framework. Most of the deterministic and stochastic methods for nonstationary flows use the so-called splitting method (see e.g. [MK1] for general formulation and applications to problems in mathematical physics). The splitting method in kinetic theory, as a procedure to approximate solutions of the Boltzmann equation, was suggested by Grad in Principles of the kinetic theory of gases in 1958 ([GR1], pp. 246-247). In this method during each time step two consecutive stages are carried out: one corresponding to the free flow prob lem and the other one corresponding to the spatially uniform relaxation. In the context of simulation methods the method is phrased as the decoupling principle of physical processes, while used in numerical schemes to solve the Boltzmann equation it leads to the actual splitting of the equation. In Sec tion 2 we describe the splitting method applied to the Boltzmann equation and we present the convergence result due to Bogomolov [BOl]. The deterministic methods combine finite difference, finite element or finite volume approximations of the free flow equation with an appropriate evaluation method for the collision operator. Relevant numerical schemes for the Boltzmann equation are described in Section 3. In these schemes the substantive difficulty is the evaluation of the collision operator. These evaluation methods can be divided into two groups: statistical quadratures and regular quadratures. In the first group the Monte Carlo quadratures are applied to evaluate the collision operator. This approach was initiated by Nordsieck in 1955 as described in [NH1], and then generalized and improved by e.g. Hicks and Yen [HY1], Yen and Lee [YL1], and by Tcheremissine in [TR1-5]. In the second group the collision operator is evaluated analytically or numerically (using regular quadratures) for particular discretizations of the distribution function, as was done e.g. by Aristov [AR1-3] and Tan et al. [TA1]. Recently, more progress in this direction was achieved by: Bobylev et al. [BP1-3], Buet [BT1], Michel and Schneider [MSI] and Ohwada [OH1]. The evaluation methods for the collision operator are presented in Section 4. A correction technique that enforces the fulfillment of the (discretized) conservation laws for the numerical solutions is presented in Section 5. Fi nally, in Section 6 we describe briefly a few other deterministic methods for the Boltzmann equation that do not accord with our previous classification or apply in special cases.
COMPUTATIONAL METHODS
181
The stochastic methods constitute the other important area within com putational techniques for solving the Boltzmann equation. Flow simulation methods, known as Direct Simulation Monte Carlo (DSMC) methods, were initiated by Bird [BR1]. Since then his method was undergoing subsequent improvements and modifications, see e.g. [BR2-3], [KR1], [KR2], [DN1-2], and [ER1]. A few years later similar simulation algorithms, based on the Kac master equation, were given by Belotserkovskiy and Yanitskiy [BY1,2], Yanitskiy [YA1,2], Ivanov and Rogasinsky [IR1-3], and by Deshpande [DEI]. The simulation method derived from the Boltzmann equation was presented by Nanbu in the series of his papers [NB1-4]. The essential modifications of the Nanbu method, that reduced its high computational complexity and that made the algorithm applicable, were done by Babovsky [BA1]. Further developments of simulation schemes were given in [BA3-5], [BS1], [LC1-2], [WL1]. Comparative discussion of the schemes was presented e.g. in [BR5-8], [GN1], [IN1], [IR1-2], [NB7], [NG1], [PS1], [SSI], while theoretical analysis can be found in [IR1-3], [IR4], [NB5-6], [PR1], [YA3-5]. The new edition of the monograph by Bird [BR9] gives an excellent exposition of DSMC methods (see also [BR4]). In addition, it provides demonstration simula tion programs. The DSMC methods proved to be very successful in solving complex flows of rarefied gases, e.g. in computations for the space shuttle re-entry. Wide spectrum of applications of the DSMC methods is given, for instance, in the Proceedings of the Rarefied Gas Dynamics Symposia. The validity of the DSMC methods, i.e. the convergence of the solutions obtained via the relevant algorithms to the solutions of the Boltzmann equa tion was an open problem for a long time. The first convergence proof was given by Babovsky and Illner [BA2], [BI1] for the Nanbu method, and only recently by Wagner [WG1] for the Bird method. Another stochastic approach to solve the Boltzmann equation was in troduced by Arsen'ev [AS1,2]. The simulation method follows from refor mulation of the Boltzmann equation into the form of the Ito's stochastic differential equation. This approach was further developed by Lukshin and Smirnov [LS1,2], Smirnov [SMI], and Voronina [V01,2]. We conclude this introduction by giving some basic expressions and for mulas to which we shall refer in the course of this lecture. The differential part on the left-hand side of (1.1) is usually called the free flow (or stream ing) operator, while the right-hand side «/(/, / ) is the collision operator that corresponds to the particle interaction (the collisions). In the rarefied gas dynamics the collision operator has the following form
182
W. Walus
J ( / , / ) ( v ) = [/ J(fJ)W=
3
/
B ( f f , c o B «B(q,cosO)(f(V)f(w')-f(v)f(w))dndw. )(/(v')/(w,)-/(v)/(w))Aidw.
Jm. Js
2
(1.2)
+
In the above formula v' and w' are the post-collision velocities and w' w' == w w -- n(n n ( n ••qq) ), , v' = v + -1- n(n • q) and
(1.3) (1.3)
where n is the unit vector in the direction of the apse-line bisecting q = w - v and v' - w'. Moreover, q = |q| and qcosO = n • q. The symbol dn denotes the integration over the hemi-sphere S^ {nG (w- -v )v) >> 0 0} }. . S^. = {n eE 1R33 : |n| = 1, n -■( w If 6 e [0,7r/2] is used as the azimuth angle and e G [0, 2TT] as the polar angle on the hemi-sphere, then dn = sin 0d9de . The kernel of the collision operator B(q, z) > 0 is determined by the intermolecular potential. It is often assumed to be expressed in the form B(q, co*e)=qyj3(0),
(1-4)
with a smooth function ft and 0 < 7 < 1. For example, for the power potential 0(r) ~ r~K B(q,z) = q1-^"/3(z), (1.5) where the function (5{z) is continuous on [0,1] and C\ < /3(z)z~1 < c2 for some positive constants C\ and c^. In the formal limit « -> 00 one obtains the hard sphere model for which B takes particularly simple form B(q,z) = d2qz
(1.6)
where d is the diameter of the spheres. The hard sphere model, when taken as the intermolecular potential, lessens technical difficulties inherent in the Boltzmann equation but at the same time leads to gas parameters that disagree with these observed in real gases (e.g. the viscosity coefficient). In order to overcome this deficiency of the hard sphere model while retaining its advantages, the variable hard sphere (VHS) model was introduced by Bird [BR6] for which B(q,z) CKql-i'«z, B(q,z)=C=Kq1-*/"z, (17) (1.7)
COMPUTATIONAL METHODS
183
where K is the exponent in the potential and CK = 3\/2(2 - s ) _ s / r ( 4 _ s) with 5 = 2/AC. There are also other, alternative to (1.2), expressions for the collision operator. Using the impact parameter b and the polar angle e to describe the particle interactions, we have J(/./)(v) = /
/ * / """ ( Z ( v ' ) / ( W ) -f(y)f(w))qbdb
JJR3 JO
(1.8)
JO
for the intermolecular potential with finite range bmax. In the case of the hard sphere model bmax = d. For finite range intermolecular potentials the collision operator J ( / , / ) can be decomposed
JU,f) = JiVJ)-Mf,f)
(1.9)
into the gain term J\(f,f) and the loss term J 2 ( / , / ) = / K / ) > D 0 t n terms having the obvious definitions which follow from (1.8). For infinite range potentials (e.g. the power potential) the integration with respect to the impact parameter b in (1.8) extends to oo. It is well known that this causes mathematical difficulties. For instance, the total cross-section is infinite and in general the decomposition (1.9) of the integral (1.8) is not possible as J i ( / , / ) and v(f) diverge. Therefore, one often introduces a cut-off that limits the impact parameter, say by bmax. Then for potentials with such a cut-off, the expression (1.8) is valid and the splitting (1.9) holds as well. Note, that if the collision operator is written in the form (1.2), a cut-off removes the singularity of the kernel B at 9 = J . In what follows we shall assume that either the potential has finite range or a cut-off has been introduced. In (1.8) the post-collision velocities are computed using the formulas v' = v c + - q ' and w ' = v c - - q ' ,
(1.10)
where v c = | ( v + w) and q' stands for the relative velocity after the colli sion. If x denotes the scattering angle, i.e. the angle between q and q', the components of the vector q' in the original co-ordinate system are , q'x = q x c o s x ,
q' = q2 cosx
9i93 s i.n <7l2 9293
X c o s e "I
.
sinxcose
12 q'z = 93 cos x + 9i2 sin x cos e,
. 929 s i n. 12 QiQ .
Xsin e >
sinxsine,
<7l2
184
W. Walus
where #12 === y/qf + q%. #2- The Theangle anglexx depends dependson onq,q, andthe the intermolecular intermolecular , bband A2+ potential 4>(r) <j>(r)
_ xX =*
n
p bdu Jo -^(j){uJo y/\-b v"1 2-u2b2u2 - l4<)lmq £( u2"-l)/mq2
'
where m is the mass of the molecule and UQ is the smallest positive root of 1l-b-2ub2 2u2 -A^u-^/mq - ±
The Splitting M e t h o d in Kinetic Theory
The major approaches to obtain approximate solutions of the Boltzmann equation for nonstationary problems are based on the splitting method. In the case of the deterministic methods the splitting procedure decouples the Boltzmann equation on each time step into two equations: the spatially homogeneous Boltzmann equation and the collisionless transport equation, which are then solved numerically by the appropriate schemes. In the case of the DSMC methods this procedure is presented as the decoupling of the physical processes undergoing in the course of the evolution of the gas. During each time step the gas molecules first undergo collisions in each spatial cell obtaining new velocities, and then the molecules are moved freely over the computational domain according to their instantaneous velocities. The simulation of the collision process is compatible with the spatially homogeneous Boltzmann equation. In both cases the approximate solution of the Boltzmann equation is constructed in the following routine. Suppose that the time interval [0,T] has been divided into TV equal subintervals of length r = T/N, and suppose that the (constant) value fk of the approximate distribution function fT on the time interval ((fc-l)r, kr] has been computed where k = 1 , . . . , N - 1 (/° = f0 [s the initial value of the distribution function). Then fk+1, the value of the distribution function on the next time interval (kr, {k + l)r), is obtained in two steps. In the first
COMPUTATIONAL METHODS
185
step, one solves the spatially uniform relaxation problem %-
= J(f',n
on
(fer, (* + l ) r ] ,
r(kr) = f.
(2.1)
The solution of (2.1) evaluated at the endpoint (k + l ) r serves then. as as the initial value for the second step which corresponds to the free flow problem roblem ^ + v V
x
/ " = 0
on
(*r, (* + 1)T] ,
r*(kr) = } ' ((* + 1)T).
(2.2)
Finally, using the solution of (2.2) one sets / * + i = /••((* + i ) r ) . Hence, the approximation fT on the time interval (kr, (k + l)r] is defined by fr{t)=fk+l for t e ( f c r , ( H l ) r ] . In the routine just described the word solve has to be understood properly depending on the context. In the deterministic methods it means further discretization of the position and velocity variables and solving the resulting algebraic systems for the values of the distribution function at the grid points. In DSMC methods it means to simulate a stochastic process based on (2.1) with finite number of molecules distributed over the cells covering the spatial domain. In the case of an initial boundary value problem the appropriate bound ary conditions have to be taken into account when solving the free flow stage (2.2) of the splitting procedure. Let us also note that the order in which the two steps of the splitting procedure are preformed can be reversed, as was done for example in the Aristov and Tcheremissine algorithms [AT1-6]. When suggesting the splitting method Grad [GR1] conjectured that the approximate distribution function fT converges to the solution of the Boltzmann equation as r —► 0. The convergence was established by Bogomolov [BOl]. Also, recently, a convergence of the splitting procedure towards the DiPerna-Lions solutions of the Boltzmann has been investigated by Desvillettes and Mischeler [DMlJ.
W. Walus
186
Below we shall present Bogomolov's convergence result. The result is limited to the initial value problem for the Boltzmann equation in the case of the hard power potentials with the cut-off (cf. Introduction for terminology and notation). For mathematical convenience, the convergence is established for the perturbation h of the distribution function / which is defined by the relation / = u) + CJ2 h
where UJ is the Maxwellian distribution u{v) = ( 2 7 r ) " e x p ( - - i ; 2 ) . Then, the perturbation function h satisfies the following equation
g+v.v,& = <j(M),
(23)
/i(0,x,v) = / i 0 ( x , v ) , where Q{h,h) = -Lh +
vr{h,h),
with L and vT defined by vY(h,h)
=
u~2j(u)2h,u%h),
Lh= -2u~$J(uj,Lj*h)
=vh-
Kh.
The properties of these operators are well documented, for example, in [BE1]. Bogomolov considered the splitting procedure for (2.3) in the reversed order which was presented in the beginning of this section: Let h° be the value of the perturbation of the initial distribution function, and assume that the constant value hT(t) = hk of the distribution function on ((k l)r,kr] has been computed where k = 1,...,N -1. Then, one solves — + v ■ V x /i* = 0 on dt h*(kr) = hk,
(kr, (k + l ) Jr ] ,
(2.4)
and dh** = Q(h*\h**) dt h**{kr) =fc*((fc + l ) r ) ,
on
fcr,fe
+ l)r], (2.5)
COMPUTATIONAL METHODS
187
which gives hT on the next time interval (kr, (k + l)r] hT(t) = hk+1 =h**((k + l)r)
for
te(kr,{k+l)r].
(2.6)
The convergence is established in the function space F? = {/ such that sup(l + v2)^ X,V
Y^ l^x/(x, v)| < 00}
(a > 0)
|fe|<m
with the norm | | / l k * = SUp(l+*, 2 )f Y, X V
'
I^x/(X,V)|.
|fc|<m
First we quote the existence and uniqueness result (cf. Theorem 6 in [MAI]) that provides solutions of (2.3) in the space F™ for the hard power potentials (1.5) (i.e. with K > 4): Theorem 2.1. Let a > 2. If ho € F™, then there exists T > 0 such that the initial value problem (2.3) has a unique solution h £ L oo ([0,T];F ( J x ). The convergence of the splitting procedure is asserted in the following the orem. Theorem 2.2. Suppose that ho € F% with Qi > a + 3 where a > 2. Let h be the unique solution of the initial value problem (2.3) on [0,T] (where T is as in Theorem 1^.1.) and let hT be the function defined in the splitting procedure (2.4)-(2.6). Then \\h - hT\\o,a =
0(r2),
uniformly on [0,T]. Outline of the proof: Let hk+1 — ST(hk) denote the solution of the one step of the splitting procedure with hk as the input. Then hT(t) = hn = S?(/io)
for
t € ((n - l)r, TIT] .
Moreover, let h(t) = Vt(ho) be the solution of the initial value problem (2.3). For t = nr we write as follows Vt(ho) - S?(h0) =V?~lVT(ho) - V?-lST(ho) +V?-2VT(hl) - VTn-2ST(hl) + • • • +V/- 1 V r (/i n - j ) - Vi-lST{hn-') +VT{hn~l) -
ST(hn~l).
+ •••
188 .
W. Walus
Each difference term above has the following form 1 nJ n n n 3 J (SUT-1)T (h(S ->)). vJVrlVAh vT-(h) -') -- vr'sAh"-') vrlST(hn-J) = =v V{3 -,1)r (vT(/i"- )) )) ---VU-1)TV )T(Vr(h r(h»-i)). 0_
Therefore, to estimate h - hr = Vt(h0) - S?{h0) one needs two arguments: (i) Lipschitz continuity of Vt with respect to the initial data: \\V - V Vt(ho) Vt(go)\\a ||ho0 --- gP0o\\lQi o, t(ho) -t(go)\\a < const \\h which holds for ho and go belonging to Hai, and (ii) a norm estimate of the difference between the solution of the initial value problem (2.3) on the time interval [0, r] and the function obtained in one step of length r of the splitting procedure if both problems have the same initial data: \\VTT(ho) {ho) - SSTT(ho)\\a (ho)\\a = 0 ( r 33 ) , which holds for ho satisfying the assumptions of Theorem 2.2. The full proofs of (i) and (ii) are given in [BOl]. Using these estimates, one obtains finally 3 \\V (h0) --- S?(Ao)|| Vt(ho) Sr ( M I U0 < ^ constnO(r ) =
3.
0(r2).
Numerical Schemes for the Boltzmann Equation
Numerical schemes for nonstationary problems As already mentioned in Section 2, the majority of numerical schemes for solving nonstationary problems for the Boltzmann equation
^+v-V V xx / = JJ((//,,//)),,
(3.1)
use the splitting method. The method was first applied in numerical procedures to solve (3.1) by Aristov and Tcheremissine [ATl-3,5-6]. Since the method decouples the equation (3.1) into the free flow equation and the spatially homogeneous Boltzmann equation, we shall describe the relevant numerical schemes for the two equations separately. Schemes for the free flow equation The equation of the free flow
df
§£ + v - V x / = 0
(3.2)
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189
can be solved numerically using the standard finite difference, finite element or finite volume methods for the hyperbolic advection equation. Finite difference
schemes
Let At be the length of the time step and denote tn = nAt and let Ax, Ay and Az be the mesh steps for the x, y and z variables, respectively. The value of the distribution function at the n-th time step tn = nAt and at the point Xijtk = (iAx,jAy,kAz) is denoted by /™ f t , i.e. fr,j,k(w)
=/(*n,Xi, i > f t ,v).
In one dimensional (ID) flows, when we can assume that the distribution function does not depend on y and z, we shall suppress the indices j and k in the above notation. Here, for simplicity, we shall present the schemes for ID flows (say, in the x direction). Initially, the first-order upwind scheme fn+l
fn — fn
_ fn A,
+«*-
At Ji
7
A^
=
A
0
lf
U
=0
if
vi<0,
l
> 0
>
Ax Ji
i+
+vi \
Ji
Ax
(33)
was used [AT1-6,TR3-5,TA,YN1,YT]. In (3.3), vl denotes the component of the velocity v in the x direction. Recently, higher order schemes have been applied. For example, in [TV1], the following centered fourth-order scheme was employed /f + 1
= a_ 2 /f_ 2 + a - i / J L i + a0f? + ai/f + 1 + a2f?+2 ,
(3.4)
where
a0=i(l-c2)(4-c2), a±l=i(-l±c)(-4
+ c2),
D
a ± 2 -^(-2±c)(l-c 2 ), and
€ = *■£.
(3.5)
The schemes (3.3) and (3.4) are solved pointwise for each velocity v belonging to some finite velocity lattice V. They require the CourantPriedrichs-Lewy condition ensuring in this case the stability max Id < 1. vev
(3.6)
W. Walus
190
The CFL condition limits the maximum allowable time step, and therefore one might be tempted to use an implicit scheme that is unconditionally stable. However, solutions at tn+1 of an implicit scheme at interior points of the computational domain depend also on the boundary values of the distribution function at tn. This means that particles from the boundary at tn would influence an interior point at tn+\ without undergoing collisions during this single time step and that is incompatible with the splitting procedure. Finite volume schemes In higher dimensions the finite difference schemes might pose technical prob lems during solution procedures. To overcome these problems a directional splitting might be necessary. However, this kind of splitting often has un pleasant side effects. Therefore, in 2D or 3D flows finite volume schemes are preferable. Moreover, they provide easier handling of complex computa tional domains and possess good conservation property. An introduction to finite volume methods applied in fluid dynamics is given in [HR1] (Volume 1, Chapter 6). Here, following Buet [BT1], we present finite volume scheme for 2D flows governed by the advection equation. Let M denote the partitioning of the computational domain into quadri laterals. Let M e M be a control cell having the vertices A, B, C, D. We denote by nAB the unit outward normal to the side AB, by \AB\ its length, by SAB the midpoint of AB, and finally by MAB the cell adjacent to the side AB. Similar notation is also used for the same concepts for each of the other sides. Moreover, \M\ stands for the area of the cell M and S M for its center. In what follows we shall suppress in the notation the explicit dependence of / on the velocity variable. Let f]fr be an approximation of
fitn x)dx
w\L ' ' and let g be a function defined on the computational domain such that its restriction QM to the cell M satisfies
f =
9M{x)dx
" w\L
-
Let qAB be the flux through the side AB defined as follows . qAB
~
f w ■ nAB 9%\AB\, \VUAB9TB\ABI
ifv-nAB>0, ifv.nA5<0,
COMPUTATIONAL METHODS
191
where 9AB =
limc
0( x ) i
g%=
lim
S(x).
Likewise, we define the fluxes through the other sides of the cell M. The finite volume scheme for the free flow equation (3.2) is defined as follows /M
= / M ~ ~\M~\(qAB + QBC + QcD + qDA)-
(3.7)
The first order scheme corresponds to the choice gM (X) = fu
on the cell
M,
and the second order scheme is obtained with PM(X) = / ^ + ( V
X
/)^(X-5
M
)
for
xGM.
In the above formula (V x /) Jf denotes an approximation of the gradient of / on the cell M such that min(fMJMxY)
< gfy < m a x ( / ^ , / J ^ x y ) ,
where XY stands for the sides AB,... ,DA of the cell. The stability condition for the schemes (3.7) follows from the condition under which the schemes preserve positivity of /jjf. In the case of the first order scheme the condition is max max —— > maxfv • rij^y, 0)\XYI < 1. V<=VM(EM \M\ *-£
v
n
'
(3.8)
_
Note that in the case of ID flows (3.8) reduces to the CFL condition (3.6). The second order scheme preserves positivity, and hence is stable, under a stronger condition max max ——• max(max(v • n ^ y , 0)|Xy|) < - . v<EV MeM \M\ XY
(3.9)
4
Finite element schemes Finite element schemes might offer yet another method to solve the free flow equation (3.2). The formulation of the schemes depends on the com putational domain and the boundary condition associated with (3.1) which
W. Walus
192
in the splitting procedure is considered together with the equation (3.2). Recently, a finite element scheme in the case of 2D flow in ( - c o , 0] x IR with the specular reflection on the boundary of a two dimensional model gas (i.e. v 6 IR2) was used by Rogier and Schneider [RSI]. Schemes for the spatially homogeneous B o l t z m a n n equation The equation
(3-10)
% = Af,f) is solved numerically using the standard finite difference schemes: explicit fn+l _ fn = Jn, At
(3.11)
implicit fn+l _ J
fn J
= J? ~ fn+l"n
Af
,
(3.12)
exponent fn+i
_ fn
exp(
_ A t vn}
where, recall, J(f,f) — Ji(f,f) the exact integration of
+
A . (i _
- fv{f)-
exp
( - At vn)) ,
(3.13)
The scheme (3.13) is obtained by
df on the interval [tn,tn+i] with fn as the initial data. The equations (3.11)— (3.13) are solved pointwise at each grid point Xiyj,k (or for any cell M if a finite volume method is used for the free flow equation) and at each velocity vi from the relevant velocity lattice V in IR3. Therefore, in these equations fm = f%,k,x (m = n , n + 1) and J" denotes J ( / £ . fc>/£. J ( V l ) (with the likewise notation for JJ1 and vn). Note that during computation of Jn the values of the distribution function at all the velocity lattice points are used. Methods for evaluation of the collision operator J ( / , / ) are described in Section 4. Most of the computational effort on each time step of the splitting method is spent during the relaxation stage, since this stage involves eval uation of the collision operator. Therefore, in order to shorten computing time, one may modify the splitting scheme in the following way: during each cycle the free flow stage is performed m-times with a time step At
COMPUTATIONAL METHODS
193
allowed by the stability condition (3.6) or (3.8), and then the relaxation stage is done once over the time step of length mAi. However, the number of repetitions m of the free flow stage should be reasonably small to retain the order of the approximation of the scheme. Finally note that the splitting procedure is particularly well suited for parallel and multiprocessor computing. Suggestions for the organization of parallel codes using deterministic schemes were given by Yen and Lee [YL1], cf. also Aristov and Tcheremissine [AT5,6]. Numerical schemes for stationary problems There are two approaches to the numerical solution of the stationary Boltzmann equation v • V x / = J(/, / ) . (3.14) One approach is based on the preposition that a stationary solution of the Boltzmann equation is obtained as the asymptotic state of the nonstationary equation for large time. Then, one employs the methods for nonstationary equation performing sufficiently large number of time steps. In the other approach an iterative scheme is used. The simplest schemes correspond to ID flows. The following explicit one was used by Nordsieck An+l)
_ An+l) 7
vih
*~i
-, =
i(j<"> + jM)
for
Vl
>0,
(3.15)
where f. stands for the n-th iteration of distribution function evaluated at (xi, v). The iterations are computed pointwise at each v from a velocity lattice. Tcheremissine [TR1,2] employed the following implicit schemes An+l) „, [i
An+l) Ji-l _
T(n)
An+l)
(n)
/o -. fi\
and r(n+l)
Sj
An+l)
-—P^^ Ax
.,
= k4f - /ln+1)^n)+Ati - ftt^tl).
(3.i7)
for vi > 0. Recently, the scheme (3.17) was also exploited by Ohwada [OH1].
W. Walus
194
Yet another iterative scheme derived from the integral form of the equa tion (3.14) was proposed by Tcheremissine [TR1,2]
/!-> =to-p(-g^> + # u - «rf-£*i») l
~l
\
J{1\
. Ax (n)
X e x p (
-2^"'
)+
#)
(1_eXp(
J
(
"2^
(3.18)
Ax (n)
!/
'
'^
i
for vi > 0. Any of these iterative schemes needs an initialization - a function /**) defined at all spatial and velocity nodes which satisfies the relevant bound ary conditons. The same applies to the time-dependent approach, where one has to specify an auxiliary initial distribution function. Further modifications of the presented schemes are possible. For exam ple, when solving the flows where large spatial gradients of the distribution function might occur, one should use a variable space mesh Ax^ instead of the uniform one Ax. 4.
Numerical Evaluation of the Collision Operator
In this section we describe numerical methods for evaluation of the collision operator. At an early stage of the development of numerical procedures for the Boltzmann equation the collision operator was evaluated mostly by the Monte Carlo quadratures. Recently, since the advances of computer hardware, like parallel and fast computer units that nowadays make possible large scale and complicated computations, the so-called regular methods, i.e. the ones involving only analytical and numerical integrations serve as a prospective development. In the first subsection we describe the Monte Carlo integration methods, and in the second the regular methods. Before we go on to the description of the relevant methods, we shall make some comments on problems one encounters when evaluating numerically the collision operator. The first problem arises when one replaces the velocity space IR3 in the collision operator (1.2) (or (1.8)) by a bounded domain V C IR3. The domain has to be chosen in such a way that the contribution from the inte gration over the complement of V is negligible. This requires the knowledge of the support of the distribution function / in advance. For simple flows,
COMPUTATIONAL METHODS
195
when the distribution function is not far from the equilibrium, one can lo calize the support easily. Usually one assumes that the support is within the ball of radius equal to a few mean mass velocities of the flow. The replacement of IR by V imposes an artificial bound on the velocities of the particles of the gas, which contrast with the Monte Carlo simulation methods where the particles are allowed to have any velocity. In addition, no matter how we choose V, there will be pairs of velocities in V such that after a collision at least one of them falls outside V. It has been shown in numerical experiments that the portion of such collisions may be quite sig nificant (16% - as reported by Tcheremissine [TR1]). Therefore, unless one is sure that these post-collision velocities go out of the support of the distri bution function, one should employ an extrapolation technique to take into account the contribution of the distribution function at these post-collision velocities. The treatment of the velocity variable depends on the way one handles the evaluation of the integral defining the collision operator. In most of the proposed numerical schemes for solving (3.1), esspecially those that use the Monte Carlo quadratures for the collision operator, the velocity variable is discretized. Having chosen the bounded velocity domain V, one introduces a finite lattice V = {vi : i € 1} (4.1) in V where I is a finite subset of Z 3 . The value of the distribution function at a lattice point is then denoted by /i, i.e. we have /i(t,x) = /(*,X,Vj).
The choice of the velocity lattice depends on the properties of the flow under consideration and on types of approximation applied to represent the distribution function. Typically, one uses a regular lattice with the mesh step Av Vi = (Av)i where i = (ii,t2,*3) € I C Z 3 . (4.2) In the case of stationary ID flows, where the distribution function has the axial symmetry, i.e. when it depends on (vj, \Jv\ + vf), the velocity lattice shall be chosen in a relevant subspace of IR x [0,oo), see e.g. [NH1]. An example of a particular choice of the velocity lattice for ID shock wave problem is given in [OH1]. There are a number of technical aspects of the collision operator that make the numerical evaluation difficult and time consuming. Let us point
196
W. Walus
out some of them. The collision operator is defined by the five-fold integral. Therefore, direct quadrature formulas applied to this integral may lead to inefficient computations, unless one takes additional simplifying assump tions. The usual remedy is to employ the Monte Carlo quadratures. In this case, however, one has to face the calculations of the post-collision veloci ties. Since, in general, the post-collision velocities do not lay on the velocity lattice, in addition to already mentioned extrapolation, one needs an inter polation method to obtain the relevant values of the distribution function. Besides, in most of the methods one considers the distribution function at all velocity lattice points, even at the points where the distribution function is negligibly small (hence carrying no essential information). Recently Tan and Varghese [TV1] proposed a self-adopting method that overcomes some of the above mentioned difficulties. In their method, only these velocity lattice points at which the distribution function is greater than a prescribed threshold are considered and, moreover, the velocity lattice varies in time thus allowing the particles to have any velocity. Monte Carlo quadratures First we recall the formulas for the Monte Carlo quadratures. The reader unfamiliar with the topic is advised to consult e.g. [BUI], [KW1] or [HB1]. Let £ be n-dimensional random variable on Q C IRn with given proba bility density function V. Suppose that a function / is Lebesgue integrable on Q. The statistical Monte Carlo approximation of the integral
/1== /f f(u)du f(u)du Jn is defined by
7
1
N
11
^ = ^£^-y/te),
(4.3) (4.3)
where £ i , . . . , £N are randomly sampled points from Q obtained in TV inde pendent trials. In particular, for & uniformly distributed over the domain H, V(u) = l/m(ft) if u G H and 0 otherwise (here m(ft) denotes the Lebesgue measure of ft). In this case, the Monte Carlo approximation formula (4.3) for / reduces to its commonly used form
IMC /MC = = - N^
£ / ( ^f(€i). &)■ Z= i=l
l
(4.4)
COMPUTATIONAL METHODS
197
For the approximate formula (4.4) one can give an error estimate. Let C = m(f2)/(£), so that the expectation value of ( is just 7", and let Z)( denote the variance. Then the error estimate I-lKc\
(4.5)
holds with probability ~ p, where C depends on p. Observe, that the error of the Monte Carlo quadrature decreases as l/y/N and this feature does not depend on the dimension of the integral. One can also approximate the integral / applying the quasi Monte Carlo quadratures. For a Riemann integrable function / on Q — [0, l ] n the quasi Monte Carlo quadrature is given by 1
N
W = iv£ /(Ui) '
(4.6)
where the nodes u i , . . . , \IN are defined by a deterministic formula in such a way that the sequence {iij} is equidistributed in [0, l] n . For functions / that have finite variation Vf on [0, l ] n (in the sense of Hardy and Krause) one has the error estimate \I-IqMc\
(4.7)
where DN is the discrepancy of the sequence {u;}. Use of the quasi Monte Carlo quadratures is advantageous if one can provide points {u^} for which the error estimate (4.7) is better than (4.5). As a matter of fact, there are examples of finite sequences for which DN — 0(N~1 logn~ N). The examples of such sequences and the full exposition of the quasi Monte Carlo quadratures is given in the review paper by Niederreiter [NR1]. The Monte Carlo technique was introduced for the evaluation of the collision operator by Nordsieck in 1955 as first described in [NH1]. Since then it has been refined by many authors, see e.g. [HY1], [TR1-5], [YH1], [YN1,2] and [FP1]. Our description follows to some extend the exposition given by Aristov and Tcheremissine in [AT5,6]. Let us assume that the velocity space H 3 has been replaced by a bounded domain V and that a lattice V = {vj}iei in V has been introduced. We shall consider an approximation of the value of the collision integral at the fixed
W. Walus
198
point v k . The evaluation method described below applies to the collision operator expressed in the form (1.8) in which additionally the change of variable b -* k(r^—)2 n a s been performed and the multiplicative constant 2, V Umax
resulting from this substitution has been ignored. Let (wi, &», Cj), i - 1 , . . . , N be random points sampled from V x [0,1] x [0,27r] accordingly to the probability distribution function V(w,b,e). Then the Monte Carlo approximation of the collision frequency term is given by the following formula (cf. (4.3)) „(/)(vk)
S
* = I f
^ - ^ I v x
- w,|/(w.),
(4.8)
- w i |/(v k )/(wi).
(4.9)
1=1
and likewise for the gain term
J l ( /,/)(v k )
K
Jlk = I f ) ^ ^ y K 1=1
In general the randomly chosen velocity Wj in the formula (4.8) and the post-collision velocities vj^, wj in (4.9) do not belong to the velocity lattice V, and therefore one has to use an interpolation to obtain the values of / ( W J ) , / ( v [ J and /(wj). Let us also note that, although we have splitted the collision operator when giving the Monte Carlo approximations (4.8) and (4.9), both terms v^ and J i k are computed using the same samples of the random points (wi,6;,€j). This provides higher accuracy of the evaluation of the collison operator and lessens the computational effort. The various Monte Carlo formulas for the evaluation of the collision integral are obtained by defining the appropriate probability distribution function V and by applying special techniques to reduce the variance. Monte Carlo quadratures for one dimensional flows The simplest quadrature formula for the collision operator is obtained with the uniformly distributed random points (WJ, &»,€») {i = 1 , . . . , N) in V x [0,1] x [0,2TT], i.e. for V = l/(2irvol(V)). This formula was used at early stage of the development of the numerical integrations of the collision op erator, and was applied mostly to spatially one dimensional problems. In stationary ID flows (say, in the x direction), one could assume the symme try of the distribution function with respect to the v\ axis of the velocity variable, thus reducing the multiplicity of the collision integral. In such setting the Monte Carlo method was first used by Nordsieck [NH1].
COMPUTATIONAL METHODS _
_
^
. 199
Despite its simplicity, this quadrature has -obvious disad¥antages. In fact5 using the uniformly distributed random points, one does not take into account the fact that the distribution function decreases rapidly for velocities apart from the mean mass Yelocity. Moreover, basing on physical arguments, one can predict that in ID lows the distribution function evolves with respect to U2 and t% velocity components to a state close to the Maxwellian distribution much faster than with respect to v\ velocity component. Since the variance of the random variable used in Monte Carlo quadrature decreases when its probability density function is close to the (normalized) integrand, one can improve the accuracy of the Monte Carlo approximation using the random points for (102, W3) that have the normal probability distribution function 1
ml + twl
^P 233 (TU2,ttl3) ( ^ , » 3 ) == ^ e2 CXP{ x p ( - ^ 2 i )] f , 2fru
2CF
with suitably chosen parameter o~ (see [AT5,6]). In addition, one can further increase the accuracy, using group sampling technique with respect to w\ variable: first one divides the w%-domain into M equal length subintervals and then in each of them performs uniform sampling. The number of points sampled in the subintervals may vary from one subinterval to another, choosing more points in the subintervals where the integrand contributes significantly to the integral. Monte Carlo quadratures for two and three dimensional flows When calculating 2D or 3D fiows the accuracy of the quadratures for the collision operator and the computational effort become important factors. Therefore, the evaluation techniques for the collision integrals should compromise these factors. This can be achieved by using the group sampling technique and by employing the so-called symmetric points in the quadrature formula, or by passing to the quasi Monte Carlo quadratures. For example, in some calculations performed by Tcheremissine, the integration domain V x [0,1] x [0,2ir] (V is a bounded parallelepiped in JR3) is divided into 8 five-dimensional subdomains in the following way. The w\interval is divided into 4 intervals of equal length, and [0,2ir] is splitted into [0, w] and [TT, 2fr]. Then, in each of these subdomains, after having generated N (uniformly distributed) random points additional N points are obtained by the symmetric reflections with respect to the center. The reflected points have the same probability distribution as the randomly generated points.
W. Walul
200
Note that the number of points in the corresponding quadrature formula is a multiple of 16, and that further divisions of the intervals of the integra tion variables increases the minimal number of the points in the quadrature formula. The collision integral can also be approximated using the quasi Monte Carlo quadratures. On theoretical basis they provide better accuracy than the statistical Monte Carlo quadratures, A quasi Monte Carlo quadrature with the nodes forming the pamllelepipedal net was employed by Teheremissine in [TR5]. The parallelepipedal net in [0, l] 5 is defined as follows «* = ( { ^ } . " - . { ^ } )
f° r
k=
i,...,N,
where {•} stands for the fractional part of a number, and a i , . . . , a s are so-called optimal coefficients moduio TV (see Korobov [K02]). These coeffi cients depend on TV (in general also on the dimensionality of the integral), and are integers relatively prime with respect to TV. The algorithm for Inding at is given in [KOl], some indications are also in [K02]. Regular quadratures Regular quadratures for the collision operator are performed for distribu tion functions which have been suitably approximated, e.g. by (truncated) expansions with respect to some basis functions. Often, these approxima tions lead to a discretized Boltzmann equation which resembles equation! for discrete-velocity models (DVM) in kinetic theory. The idea of passing from the Boltzmann equation to a system of DVM equations was first em ployed in the context of regular quadratures for the collision operator by Aristov [AR1-3]. Similar approach, also based on a piecewise constant ap proximation of the distribution function, was presented by Tan et at, [TA1]. Recently this idea was further developed by Bobylev et al [BP1-3] and Buet [BT1]. First, we indicate the method proposed by Aristov. Assume that the velocity space 1R3 has been replaced by a bounded domain V and let V = fvi = (Av)i : i € 1}
(4.10)
be a finite and regular lattice in V (whence I C Z 3 is finite). Moreover, let Ai denote the cube with edge Av centered at vi and let x\ be the characteristic function of Ai. Suppose that the distribution function is
COMPUTATIONAL METHODS ^ ^ _ ^
. 201
approximated as follows / =
jf Jr
(4.11)
_j ^J *** ^ ^ \^ > » **
!l€;X €;* *\z*
Because of the the assumed form of the distribution function, it is sufficient sufficient to evaluate evaluate the to the collision collision operator operator at at v§. v§. Eecall Eecall that that the the collision collision operator involves two involves two integrations: integrations: one one over over the the velocity velocity domain domain and and the the other other one one F t.hf* U vci S Ci .# Using %JolOM. o# JLcl^wCfriJi&yLAiJfeJL Q U Uuadr c M X X dat v Uure I f j * IUIIXXULXc* U VP c*X lilXtS over XOX IXXUXc* ACJX ACJX lIjjlXl \l 5t i AXIIbciLJLcW. AXIIbciLX cW O velocity domain velocity domain V V,, we we obtain obtain U l J t l VJLA JtA\*?%.4k
JLV#Jk Jt Ji*s
\f#JL
«**%-#
\J& A O 1 U JL JL ^ # VJL lJ *.%#*■«
JL fJLJL JL %»# t^ JL\«r JL JL *
JL %S JliO
%J> J L * C * « Ctetj?%«JJL
JJ(/> ( / , //))((vv,i)) = A t » ) s/ 5 y^t/y J u ,i — ((Au) where
(4.12)
r
J u = / £(gy,cos0)(/(v|)/(vj) B(f i J 5 cos#)(/(vI)/(v])-/i/j)cfii (4.13) J..= - fifs)dn 2 is with gy = |vi withgy |vi-Vj[. — Vj[. It remains to evaluate the integrals Jy. Let It remains to evaluate the integrals Jy. Let njj11 = {n € S 22 | vj € Ak, v| € Ai} , njj = {n € S I vj € A k , vj € Ai} , and CM.!,*-* (4.14) rij(ft) = / B(qry, cos 0)dn r u ( n ) = Ja [ B(qlh ms0)dm (4.14) Jo : for 0 C S22. Then, the part of (4.13) that corresponds to flip crairi term can for 0 C S . Then, the part of (4.13) that corresponds to the gain term can be written as be written as (4.15)
Er«(°u1)^
k,i€i
(415)
k,i€l
and and the the part part that that corresponds corresponds to to the the loss loss term term becomes becomes 2 f. f. F..fc2\ rij(S )/i/j. 1 s m fJiJs •
(4.16)
vj j is if the sphere Sy centered at |(VJ §(vi + VJ) with radius | ||vV i| --- Vj| Note that, if n V v,j tnen yllcll contained iin (4.17) r (s 2 )=5]r (nH. 1 ), (4.17) ij
ij
| C 3,113 *
V. Using whereas (4.17) holds approximately if a part of Sy lays outside V. (4.17), we combine (4.12)-(4.16) to obtain the following approximation of the collision integral
j(/,/)(v,)= J(/,/)(vi)= £ JjlC IfcJl
rH'(/k/, - /i/j), rgUA-A/j),
(4.18) (4.18)
nnn £t\J£t
W. Walus
where r | ! = (Au) 3 rij(0| l ). The approximation described aboYe leads to a discretized Boltzmann equation having the form
M + V i .y x / i = J2 r| ! (Mi-/i/j)
foriei
(4.19)
J I l i t | # %Z M-
similar to equations for discrete-velocity models (DVM) in kinetic theory. Note that although it may seem difficult to evaluate the coefficients 1 Fy , once it has been accomplished they can be stored and then used in subsequent numerical computations. Some indications on how to compute these coefficients analytically for the hard sphere potential can be found in [AR1-2]. The method proposed by Tan et al. [TAl] is similar to the one by Aristov. Again the approximation (4.11) of the distribution function is assumed, however, the domain of integration in the collision integral is kept 1R . Then the value of collision operator at v§ for the assumed form of the tJLIo u l 1 0 U ItitJIl 1 LlIliL h I O i l
OtJC^UIlltJo
7(/,/)(vi) - J2 MXkiXiU^Mi
- ^KXk)(vi)/k/i -
(4.20)
Here, in contrast with Aristov's method, the coefficients in (4.20) are com puted numerically using standard weighted quadratures (see [TAl]). Next we present another approximation of the collision operator devel oped by Bobylev et al [BPl-3]. For this approximation consistency result was also established. It differs from Aristov's method mainly in the evalu ation of the integrals (4.13). Suppose now that the velocity lattice V is unbounded and can be iden tified with (Av)Z 3 V = {vj = (Av)i : i = (t 1 ,i 2 ,* 3 ) € Z 3 }. Again, the distribution function is discretized by (4.11) with 1 = Z 3 , Using a rectangular quadrature formula for the integral over R 3 in the i^vllloiljjiji l^O'tjJ, CAIJOJL * iTf%J OLJuclilll
. / ( / , / ) ( v , ) ~ ( 2 A t ; ) 3 J2 iei(i)
J
n>
(4.21)
COMPUTATIONAL METHODS _ _ _ ^ ^ _ _ _ _ ^ ^ _ _ ^
203
where I(i) = fj | i—j £ 2Z 3 }, so that the components of the relative velocity vi - vj are even integer multiples of Au and therefore we have (2Au) 3 factor at the sum. Clearly, as before, J
u
=/
B(f U 5 cos^)(/(vi)/(v])™/i/j)dn,
(4.22)
with fy = |vi — vj|. It remains to approximate the integrals Jy. Now, recall that the post-collision velocities vj and v | constitute an antipodal pair on the sphere oy ot radius — |v§ —■ Vj| and center at ovV| + vjj tor any n € o . Therefore, the integral in (4.22) can be approximated as follows
«% ~ w E ,J
4!(A/I
-m ,
(4.23)
(k,l)
where the sum is taken over all antipodal pairs (vk,vi) on Sy which be long to the velocity lattice and Py is the number of such pairs. By1 = B^ijjCOSpy1)) and the angle Off corresponds to the collision (vi,Vj) -» (vk,vi). Combining (4.22) and (4.23) we obtain the following approxima tion of the collision operator
J(fJ)(n)^MfJ)=
E j,k»i€Z
r«(AA-A/j),
(4-24)
3
where Ty1 = — By1(2Aw)3 if i — j € 2Z 3 and (vk, vi) is an antipodal pair on the sphere Sy, and Ty1 = 0 otherwise. Below we quote the theorem due to Bobylev, Palczewski and Schneider [BP2-3] which states a consistency result for the approximation (4.24), Let us denote by S& (n > 3/2 and * < n ~~ 3/2) the subspace of the Sobolev space U R (Il 3 ) which consists of functions / having the (finite) norm
ll/lki.fcHI/lln + Bup^M 1 J^ P a /( v )l» t=0
|aj=t
where || • || n is the norm in £P(IR 3 ). Thus functions belonging 5£fc, together with their derivatives up to the orderfc,decay at infinity faster than |v| z . T h e o r e m 4 . 1 . Assume that 0 in (1.4) is a bounded C$+a function and that f g SirTHen there « * . a constant C iepenMn, on a, s and 11/11 *+a,5,3 such that for any mesh step Av
\J{f,f)W-JiV,f)\
W. Walus
204
The proof of this theorem given in [BP2-3] uses deep results from number theory. As is indicated there, the error estimate in Theorem 3.1 can be improved to 0((Av)i^e) provided a certain conjecture in number theory is true. Besides the consistency the approximation (4.24) possess another im portant feature. Note that F has the following symmetries r»kl _ p k l _ -plk _ p i j 1 ij — l ji — i ij — L k l '
Therefore, the approximation (4.24) retains the conservation property of the collision operator ^^i(/,/)^(vi)=0, l€Z3
where #o(v) = 1, ^ ( v ) = u» for t = 1,2,3, and ^ ( v ) = |v|. This prop erty is essential for the performance of numerical schemes. In fact, the algorithms based on Monte Carlo quadratures for the collision operator, which do not retain this property, need an additional correction procedure to ensure accuracy of numerical results (cf. Section 5). An approximation similar to (4.24) was also proposed by Buet [BT1], Additionally, he developed acceleration procedures for evaluation of (4.24) which reduce its 0(N2) computational complexity (N denotes the number of the velocity lattice points). However, these acceleration procedures in troduce some stochasticity thus breaking the deterministic character of the method. In actual computations when one uses a inite velocity lattice, the pro cedure that yields the approximation (4.24) shall be modified accordingly the sum in (4.21) becomes finite and the delnition of T's changes slightly. The drawback of these approximations is that they involve a large vol ume of data (e.g. the coefficients rg 1 ). Even if symmetries of the coefficients are used (as in [AR2], [TA1]), the volume of the data remains large. On the other hand, these coefficients can be computed once in advance and saved. Moreover, the methods based on these approximations provide accurate numerical results (see [BT1] for report on some 2D calculations). The approximations described above lead to a discretized Boltzmann equation (4.19) that resembles equationsfordiscrete-velocity models (DVM)
COMPUTATIONAL' METHODS _
_
^
_
_
_
_
_
_
^
205
in kinetic theory. Therefore, these approximations may serve as a link between the Boltzmann equation and DVM equations. Yet another method of converting the Boltzmann equation to DVM equations was proposed by Nurlibayev [NU1]. The DVM equations (4.19) with large number of the discrete velocities were solved numerically by Inamuro and Sturtevant [ISl] using a deterministic (finite difference) method. The coefficients in the bilinear form on the right-hand side of (4.19) postulated in [ISl] agree with these obtained from formulas for the T coefficients in (4,24) for the hard sphere potential. Flows of discrete-velocity gases were also investigated by Goldstein et al. [GB1], [GOl] using a Monte Carlo simulation (called Integer Direct Simulation Monte Carlo Method) in parallel computing environment. 5. Correction Techniques c Since the Boltzmann equation is based on a balance principle and since the hydrodynamic equations for the macroscopic quantities have the form of the conservation laws, one may expect that the proper numerical scheme should in some sense reflect these properties. The free low stage of the splitting method is in the divergence form and therefore can be treated by conservative schemes. However, the schemes corresponding to the second stage (3.10) do not retain the basic property of the spatially homogeneous Boltzmann equation - the conservation of mass, momentum and energy. The main source of the error comes from the numerical evaluation of the gain and the loss terms of the collision integral. Additional errors are caused during interpolation procedures for evaluating the distribution function at post-collision velocities, and by use of the implicit schemes for solving (3.10). Ita^ Jfc 4t Jfc \ - ^ >-#
The necessity of a correction that would enforce conservativeness of the numerical schemes for the spatially homogeneous Boltzmann equation was noticed already by Nordsieck and Hicks [NH1] (see also [HY1], [YH1]). They used a mean square technique to correct the collision integrals evaluated by Monte Carlo integration. A different technique was proposed by Aristov and Tcheremissine (see [AT3,5,6]). The numerical solution / n obtained in the second stage of the n-th time step of the splitting procedure is corrected by adding a term _—^ / '
> a•iWi t=0
j
206
_
_
_ W. Walus
where #o(v) = 1, ^»(v) = % for % = 1,2,3, and ^ ( v ) = |v|. The numbers at are determined by requiring that the (discretized) conservation laws
Yl ^3 (vk)/k(l k€l 1
k)) + ^ o# t (v'k))
~ w
are satisfied tor j
=
t*=0 =0
::
k / /i k
kk e il
0,«.«, 4,
This correction technique was used successfully in a number of computations significantly improving the accuracy of the results (see [AT5,6]). However, it has been noticed that the correction may yield negative values of the distribution function for large velocities. Since, as observed in computations, these negative values are relatively small in magnitude, one may set the distribution function to zero at such velocities. 6. Other Methods In this section we shall describe a few selected methods which are based on other ideas than presented in the previous sections or are applicable in particular situations. We start with the method proposed by Chorin [CHI]. In this method a truncated Hermite series is employed to represent the distribution function. Use of Hermite series in kinetic theory comes from Grad (see [GR1] or [TM1] for full exposition of the topic). Let Hk(v) be the Hermite polynomial of order k. The set {e^v2^2Hk} forms the orthogonal base in L 2 (M). In order to make formulas compact we denote
HiiWHiti^Hbto), JJi(v) = H^MHiti^Hiilvz), where iI = (i*i,i (ui,tJ2»tJ ,tJ33). The approximation of the distri(*i ,12,13) 2,*3) and v = (tJi,tJ bution function at in = nAt is sought in the form Jr(x,v) 1 5 /=
1 1 ar(x)Hi(u)e 2 /—n f————— y cij |xjiii^iiije
^T^Pf g
"" •
,
(eu) (6.1)
where « u =: |u| and the vector u has components «m «- = ^
£
„ ^
(m = 1,2,3).
(6.2) (6-2)
COMPUTATIONAL METHODS
207
cj^ and s ^ may may Yary with Xrini6 time and As the notation shows, the numbers cj^ vary witn 3JIQ may also depend on the position x. A natural choice for these numbers is to take for c^ the components of the mean velocity and for sajj, j , the the directional temperatures at t n _ i . The summation in ^ t t l X Xtj*%j» out %J U t over I = {i = in (6.1) is tcarried : e orthogonality (*i»*2»*3) : 00 < L2,0 0<
i.*" «w%*s
J *
»*M- = op(x) V
X S
S
f/
S
? 2 3 •'R
3
i
1 UrJU&j|
tlJJU
n /rfrMt..)*, (x,v)fli(u)dv.
(6.3) (6.3)
Using the change of variable (6.2), we transform the integral (6.3) to the fr Y F l T l w /#11 /a[*(x) I- 1 V 1= *"— /1 ft I Y u)e~ 11W (6.4) ff(x, du (6.4) :
VIR 3
appropriate for the weighted Gaussian quadrature. In (6.4), 2
n tt 5 u + cj, Jti (6.5) ft u) —=: v ^y/s?s%s$f ? 5 j r ( xn(x,s?ui , s?t*i "T* + t'1 cf,ji sf ? ^2 + cJ,5Jli3 5 3 + § i (x, V ^ J **v + cj)ifi(u)e cJ)iIl(ll)e ,1 .. (6.5) 1
J*%*^
NTO 1,2,3), Then, for suitably chosen J¥ ,2,3),, of can be approximated by the m (m = 1. quadrature formula formula Wi Nt Ni
iV J¥ N222 JV N33
k k) (i) (i) i q ,«#\ t t ,tiu{ '3 / ^4M l 2 3 , > E E Etf(x.«[°. 2
W
W
w
(6.6) (6.6
t == 00 jjj=0 ==00 fe=0 fc=0
where u^, u^, «g are the roots of the polynomials HNX , #JV2 > flj¥3, respectively, and C4i|l)5 w^', wf5 are the corresponding quadrature weights. Prom (6.5) and (6.6) it follows that to compute the expansion coefficients (6.3) it is enough to evaluate the distribution function fn at the points fc)
((x,c? XjCi+ +S8?vP,<$ j W i » C 2+ + 5a?vg\<$ , C 3 i+ - Ss3|W 43 2 « 2
)J..
(6.7) (6.7)
This can be achieved using the Euler scheme for the Boltzmann equation
i i r(x, ) = Ar-^v) ++ Aa(rM f f - ?^r" f - )(x, ^ x jV)),, / n ( x ,V v ) = Afn~~l(^v)
(6.8) (6.8)
provided the distribution function at t n _i is known. The value of the collision operator at points (6.7) is approximated by a weighted Gaussian quadrature. One can also use Monte Carlo quadrature to evaluate the collision operator in (6.8) (see Section 4), Note that, if / " - 1 is expressed as
208 _ _ _ _ _ _ _ _ _ _ _ _ ^ _ _
—.
_ W. Walui
in (8.1) (with n replaced by n - 1), /""H** v ) c a n b e computed for every velocity v and hence there is no need for any interpolation during evaluation of the distribution function at post-collision velocities. Obviously, one computes / " at a discrete set of position points x. Then, the linear operator A in (6.8) is such that ( / n - _4/ n _ 1 )/Ai approximates the free low operator £>/ = | £ + v- V x / . Usually, A corresponds to the first order upwind scheme. The time step At and the mesh size of the position grid Ax must satisfy the CFL condition (see Section 3), Use of Hermite series to approximate a solution of the Boltzmann equation was developed further by Sod [SD1]. Below we indicate his method. it is based on the Hilbert expansion procedure (see [CE1],[LA1],[TM1]). Assume that the distribution function has the form of a (formal) power series
i%) + eSfW + _J_ . ..... .> // === /«>> /<°) + eef/ (D
Substituting it into the Boltzmann equation (in which the factor ~ has been introduced at the collision operator), one obtains a sequence of integral equations for f(mK The first one implies that /(°) j s a local Maxwellian. The equations for m = 1,2,... have the form TO — —11
ra
m l)
2J(/< >,/<°>) = D^ ~
- J2 J(f(t)Jim"l))
>
(6.9) (6.9)
i-a
Performing suitable transformations on (6.9), one can show that they lead to Rredholm integral equations of the Irst kind w)pmm^)(w)dw (w)dw = g^ (v), / JC(v, £(v,w)/( 0<m>(v), 3 Jm Jm?
(6.10)
with an explicit formula for the kernel K (in the case of the hard sphere potential), and where g^ depends on /<0 for J = 0 , . . . ,m — 1. Note that during the transformation to (6.10) the integration with respect to the angular variables in the collision operator in (6.9) has been carried out, thus reducing the dimensionality of the integrals. As in Chorin's method, / ( m ) at tn is sought in the form of a truncated Hermite expansion (6.1). Now, the values of f^ at the points (6.7) are obtained by solving a system of algebraic linear equations that results from the equation (6.10) by applying Gaussian quadrature formulas to both sides. The matrix of this system is ill-conditioned and therefore one is forced to use special methods to solve .
m -1} it. The values of fif^171 ~^1) at Cwv time u l l l l c t n _i D 1 Q 6 of OI this uUlb -1 enter into the right-hand side ; system of Df^^K , Clearly, one takes only few system through tnrougn the tne approximation approximation 01 ut% uiearly, one takes only tew lid.AJ,JU3 %jJL wXAtS Hilbert JTAlIOCJlij "expansion J L O & l l Q l O i l . %3%J terms of the to get get an an approximation approximation of of the distribution the distribution
o
* . I # & J L J L \ ^ Id J L \ J F JLJ. ■
There are also some special methods which have been developedforthe Boltzmann equation under additional simplifying assumptions either on the distribution function or on the intermolecular potential. due to TOKolyshkin j\oiybiiKin et Below we present a method due et al al [KE1] fKEll based on on ad« specific transformation of the homogeneous Boltzmann equation in L i l t ? case v^clat; in the i n r*f* i #™ITI JiJtC^AJt^C wv%Z assume Ct»oCSUlJlJ,JLC that the distributior of distribution -fin function. Hence we that the distribution of the the isotropic isotropic distribution function |v|. Let = |v|. Let functi / depends on the velocity v by v = Af (v, a) = ((-) - ) 3 / 22exp(~o;ii exp(-Q!V22), w at wJL t %f m \*M* §
A i m (m I " 1 stands ol^cWlUcifor JLUUL the uIlcJ mass H I C M J O of %Ji. molecules, IXlOlCl^utltJo| which becomes which becomes a a Maxwellian Maxwellian if if a a = = -^ T for the temperature and kforBoltzmann*s Boltzmann*s constant). Let Let (phea, tp be a (unique) (unique) y€#ro.por3rwiJiirc* strict 1 tor
ft i n f t i o n b i l U
that ,hat /*O0
v)= = / f(tt1v) Jo
M(v, a)
(6.11) (6.11)
Hence, the relation (6.11) means that / is the Laplace transform of the function ( a ) 3 / 2 ^ ( t 5 a ) at v 2 . Then the homogeneous Boltzmann equation is converted to the following equation for
dip dip
fOO
M(v1a2)) J(M(v,ai)tM{v,at2))
= /I
Jo Jo
M{v M(v,a)A(a,a a2)da. 1a)A(at1ctiiua2)da.
The kernel A can be expressed explicitly for the hard sphere and power potentials (see [KE1] for properties of A and the references cited therein for formulas). Since the inverse of a has the meaning of the temperature, we pass to the new variable T = If a. Using this change of variable and
210
-
—
W. Walus
2 2 A(1/T,l/T ,l/T denoting #^ ( T ) = tp(l/T)/T ip(l/T)/T2 and ^4(T, A(T,TUTi,T2) T2) === A(l/T, 1/TU 11/T we 2)/T 2)/T f ,ve obtain the following equation for ip /•OO f OO fkh f°° f°° = / / AFtTuTiWfaTxWtWdTKirn. ^/ AFtTuTiWfaTxWtWdTKirn. dt = JO JO dt Jo Jo Moreover, the moments of / and i/> are correlated by the formula /•OO r°°
/ Jo JO
2 2 ui?2fck(4xv (4
(6.13) (6.13)
(9k 4- Il)!! V f°°
{(2Jfe +
kk * '" / TTt/j(t,T)dT, i/>{t,T)dT. 2fc Jo ^ io
Therefore, the macroscopic parameters of the gas can be evaluated knowing only the function %p without the need of calculating the original distribution function / . To solve (6,13) numerically, we introduce a finite grid TQ < T% < . . . < TM in (0, oo) and then we approximate ip by N TV
W,T) = '£Mt)6(T-Tt'(t)),
(6.14)
where T*(t) belongs to the interval (Ti-i,!*). Clearly, &(*) == / #i(t)
JL jCLJL # i)(t,T)dT.
ipVb^
JTi-i JTi-1
Note that this approximation means that the distribution function / has been expressed in the form JV N
^ ^(t)M(v, 1 /T" £^WM(t;,i/r;(t)). ' ( * ) )
■
Substituting (6.14) into (6.13) and integrating over [!*_!,7*], we obtain for bubst: k = 1. ,.,N *w*
*w
™— JL | *
==
N
J2 ^mWumm, Aij (t)il>i(t)il>j(t)i, -Jr E dt CM-
, .
%**§ •"*■*"* A
where
where
k
%**§ •"*■*"* A
^i*(t
1
—
#
Jifc-1
Am(t)= /
/ » J\ //
4(r,r*(t),r;(t)).
(6.15) (6.i5)
COMPUTATIONAL METHODS ^ _ _
^ _ _ _ _
211
The system (6.15) Is solved using the explicit Euler scheme AT N
V£
+1
== # + At ^
^|fc#^| ■
= i tt », ji = i
To proceed to the next time step [i n + 1 , tn+2] we need also to determine the temperatures T*(in+i). For example, we may put T*(tn+1)=T*(t AT, = r;(t + Ar, n) n) + choosing AT the same for every % = 1 , . , , , N such that the energy of the system is conserved during each time step. Note that since N .Z........^
)) = = oo,
■>k(t
U— 1
the number density is also conserved. Another way of determining T*(tn+i) which also ensures the energy conservation is given in [KE1]. Another course of solving the Boltzmann equation for the case of the hard sphere potential and the isotropic distribution function was proposed by Kugerl [KG1]. It is based on the expansion of the distribution function in terms of generalized Laguerre polynomials. The Boltzmann equation is then transformed to the (infinite) system of nonlinear ordinary differential equations for the coefficients in the assumed expansion of the distribution function. All the parameters appearing in the quadratic term that replaces the collision operator are evaluated explicitly. The case of the one-dimensional stationary Boltzmann equation, where the distribution function has the axial symmetry (i.e. it depends on vi and vr = <sjv\ +1»!)» was considered by Ohwada [OH1]. Here, a (truncated) expansion of the distribution function in terms of the Laguerre polynomials with respect to u r variable combined with quadratic finite element basis functions with respect to v± variable is used. This expansion is subsequently converted to the form which allows its efficient evaluation once the values of the distribution function at lattice points have been determined and which is suitable for the evaluation of the collision operator. The lattice is uniformly spaced for v\ variable whereas for vr variable is taken as the square roots of zeros of the appropriate Laguerre polynomial. The collision operator is reduced to a quadratic expression with coefficients which can be computed
21 o
W. Walus
in advance. These coefficients - the values of the collision operator at the lattice points for certain basis functions - are computed for the case of the hard sphere potential using partially analytical and numerical quadratures. Moreover, symmetry properties of these coefficients are utilized to reduce the volume of the data. Finally, we remark that some methods were developed for the model Boltzmann equation in which R 2 is taken as the velocity space; see [MRl], [MRS1] and [RSI]. The method initiated in [MRSl] and [RSI] was subse quently extended to the case of K 3 velocity space in [MSI]. Acknowledgments This work was supported by the Commission of the European Communi ties, Grant ERR-CIPA-CT-92-2245 p. 3622. The author acknowledges the hospitality of the Politecnico di Torino (Italy) where substantial part of the work was carried out. Final stage of this research was also supported in part by the Polish Research Council under Grant N. 2P 301 027 06.
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213
References [ABl] ARLOTTI L. and BELLOMO N., Lecture 1: On the Cauchy Problem for the Boltzmann Equation, in Lecture Notes on t h e Mathe matical Theory of t h e Boltzmann Equation, World Sei. (1995). [ARlJ ARISTOV V.V., On solution of the Boltzmann equation for discrete velocities, Dokl. AJcad. Nmk USSR, 283, no. 4 (1985), 831-834 (in ■ttussian j . [AR2] ARISTOV V.V., The solution of the Boltzmann equation by the method of integration with respect to the collision parameters, Preprint, Computing Center of USSE Academy of Sciences, Moscow (1988) (in Russian). [Artijj ARISTOV V.V., JJevelopment ot trie regular metnod of solution ot the Boltzmann equation and nonuniform relaxation problems, P r o c . 17 t h Intern. Symp. on R G D , A. BeyJieh Ed., VCH Weinheim (1991), 879—883. [ASl] ARSEN'EV A. A,, On the approximation of the solution of the Boltz mann equation by solutions of the Ito stochastic differential equa tions, USSR Compui. Math. Math, Phys., 27(2) (1987), 51-59, and Zh. VychisL Mat. Mat. Fiz., 27 (1987), 400-410 (in Russian). [AS2] ARSEN'EV A.A., On the approximation of the Boltzmann equation by the stochastic differential equations, Zh. VychisL Mai, Mat, Fiz., 28 (1988), 500-567 (in Russian). [ATI] ARISTOV V.V. and TCHEREMISSINE F.G., The splitting of the nonhomogeneous kinetic operator in the Boltzmann equation, Dokl, Akad. Nmk USSR, 231, no. 1 (1976), 49-52 (in Russian). [AT2] ARISTOV V.V. and TCHEREMISSINE F.G., Solutions of nonstationary and stationary boundary Yalue problems for the Boltzmann equa tion using the splitting method, in Numerical M e t h o d s in Rar efied Gas Dynamics, Vol. 3, Computing Center of USSR Academy of Sciences, Moscow (1977), 117-140 (in Russian). [AT3] ARISTOV V.V. and TCHEREMISSINE F.G., The conserYatiYe split ting method for the solving of the Boltzmann Equation, USSR Cornput. Math. Math. Phys.t 20, no. 1 (1980) 208-225 and Zh. VychisL Mat. Mat. Fmn 20, no. 1 (1980), 191-207 (in Russian). [AT4] ARISTOV V.V. and TCHEREMISSINE E.G., Solution of the Euler and Navier-Stokes equations based on the operator splitting in the kinetic
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,
.
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•
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equation, Dokl. Akad. Nauk USSR, 272, no. 3 (1983), 555-559'(in Russian). [AT5] ARISTOV V.V, TAT51 V.V. and TCHEREMISSINE F.G., Solutions of one and two 1 ink JL %J 1
dimensional problems for the Bolt; equat ion, Prepriirf, ComTTOCR Academv nf outinff fin puting Center of USSR Academy of Sciences. Sciences, Moscow (19871 (1987) (in Ol U M H Russian). ?TT*I si in TI
Lf J. * * C*f•*• ■» JL JL
[AT6] ARISTOV V.V. and TCHEREMISSINE F.G., Direct Numerical Solutions of the Kinetic Boltzmann Equation, Computing Center of Russian Academy of Sciences, Moscow (1992) (in Russian). [BA1] BABOVSKY H., On a simulation scheme for the Boltzmann equation, Math. Methods Appl Appl. Sci., 8 (1988), 223-233. [BA2] BABOVSKY H., A convergence proof for Nanbu's Boltzmann simulation scheme, Em. J. Mech. B Fluids, 8(1) (1989), 45-55. [BA3] BABOVSKY H., Monte Carlo simulation schemes for steady kinetic equations, Transp. Theory Stat Siat, Phys., 23(1-3) (1994), 249^264. 249-264. [BA4] [BA4] BABOVSKY H., GROPENGIESSER F., NEUNZERT H., STRUCKMEIER J., and WEISEN B., LOW discrepancy methods for the Boltzmann equation, in P r o c . l i t h Intern, Symp. on R G D , Pasadena (1988), E.P. Muntz, D.P. Weaver Weaker and D.H. Campbell Eds., in Ser. Progr. Astronautics and Aeronautics Vol. 118, 85-99. [BA5] [BA5] BABOVSKY H., GROPENGIESSER F., NEUNZERT H., STRUCKMEIER J., and WEISEN B., Application of well-distributed sequences to the numerical simulation of the Boltzmann equation, J. Comp. Oomp. Appl Appl Math., 31 (1990), 15-22. [BE1] BELLOMO N., PALCZEWSKI A., and TOSCANI G., Mathematical Topics in Nonlinear Kinetic Theory, World Sci. (1988). [Bill [BI1] BABOVSKY H. and ILLNER R., A convergence proof for Nanbu's simulation method for the full Boltzmann equation, SIAM J. Numer. Anal, 26 (1989), 45^65. [BOl] BOGOMOLOV S.V., The convergence of the splitting method for the Boltzmann equation, Zh, Zh. VycMsL Mat Mai. Fiz., 28 (1988), 119-126 (in Russian). [BP1] BOBYLEV A.V., PALCZEWSKI A., and SCHNEIDER J., Discretisation of the Boltzmann equation; numerical methods and discrete-velocity models, to appear in Proc. 19 t h Intern, Symp. on R G D .
COMPUTATIONAL METHODS
_ ^ _ ^ _ ^ _ _ ^
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[BP2]
A,V,, PALCZEWSKI A., and SCHNEIDER J., A consis A.V., tency result for discrete-velocity schemes of the Boltzmann equation, Preprint (1994).
[BP3]
A.V., PALCZEWSKI A,, and SCHNEIDER J. On approxi mation of the Boltzmann equation by discrete models, Comp, Camp, Rend. Acad. Sci, to appear.
10*D ~\ 1 JjftlJ [[BE1]
G.A., Approach to translational equilibrium in a rigid sphere gas, Pbys. Fluids, 6 (1963), 1518-1519.
[BR2]
BOBYLEV
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L. and CERCIGNANI C , Global existence in L1 for the Enskog equation and convergence of solutions to solutions of the Boltzmann equation, J. Statist Phys., 59 (1990), 845-867, AEKERYD
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