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# Representations of Algebraic Groups andPrincipal Bundles on Algebraic Varieties

## 1. Some Definitions

We begin with some basic definitions:

Let $`V`$ be a vector bundle on a smooth projective curve $`X`$ of genus $`g`$ over an algebraically closed field (in any characteristic).

Definition 1.1: $`V`$ is *stable* ( *respectively semi-stable*) if for all subbundles $`W`$ of $`V`$, we have

$$\mu (W)\stackrel{=}{def}\text{deg}W/rkW<()$$

$$\mu (V)\stackrel{=}{def}\text{deg}V/rkV.$$

For integers $`r`$ and $`d`$ with $`r>0`$, one constructs the moduli spaces $`U^s(r,d)(U(r,d))`$ of stable (semistable) vector bundles of rank $`r`$ and degree $`d`$, using Geometric Invariant Theory (G.I.T.).

If the ground field is $``$, the complex numbers, one has the basic (genus $`X2`$):

Theorem 1.2: Let $`V`$ have degree $`0`$. Then $`V`$ is stable $`VV_\sigma `$, for some irreducible representation $`\sigma :\pi _1(X)U(n)`$.

This is due to Narasimhan-Seshadri. Note that $`HX`$ is a principal $`\pi _1(X)`$ fibration, where $`H`$ is the upper-half plane. Any $`\sigma :\pi _1(X)GL(n,)`$ gives a vector bundle of rank $`n`$ on $`X,V_\sigma =H\times ^{\pi _1(X)}^n`$.

Remark 1.3: It follows from Theorem 1.2 that if $`V`$ is a semistable bundle on a curve $`X`$ over $``$, then $`^n(V),S^n(V)`$, in fact any bundle induced from $`V`$ is again semistable. By Lefschetz, this holds for any algebraically closed field of characteristic $`0`$.

Remark 1.4: In general, a subbundle $`W`$ of a vector bundle $`V`$ is a reduction of the structure group of the principal bundle of $`V`$ to a maximal parabolic of $`GL(n),n=\text{rank}V`$. This is in turn equivalent to a section $`\sigma `$ of the associated fibre space:

$$E\times ^{GL(n)}GL(n)/P.$$

Now let $`X`$ be a smooth curve and $`E\stackrel{\pi }{}X`$ a principal $`G`$-bundle on $`X`$, where $`G`$ is a semisimple (or even a reductive) group in any characteristic.

Definition 1.5: $`E`$ is stable (semistable) $``$ maximal parabolics $`P`$ of $`G,`$ sections $`\sigma `$ of $`E(G/P)`$, we have degree $`\sigma ^\mathrm{\#}T_\pi >0(0)`$, where $`T_\pi `$ is the relative tangent bundle of $`E(G/P)\stackrel{\pi }{}X`$.

Over $``$, we have the following :

Theorem 1.6: $`EX`$ is stable $`EE_\sigma `$ for some irreducible representation $`\sigma :\pi _1(X)K`$, the maximal compact of $`G`$.

The analogue of Remark 1.3 is valid in this general situation.

Remark 1.7: One can analogously define stable and semistable vector bundles and principal bundles on normal projective varieties of dimension $`>1`$. Again, in characteristic $`0`$, bundles induced from semistable bundles continue to be semistable.

Remark 1.8: In characteristic $`p`$, bundles induced from semistable bundles need not be semistable, in general. In this lecture we shall examine some conditions when this does hold, and also discuss some applications to the moduli spaces of principal $`G`$-bundles on curves.

## 2. Low height representations

Here we introduce the basic notion of a low height representation in characteristic $`p`$. Let $`f:GSL(n)=SL(V)`$ be a representation of $`G`$ in char $`p`$, $`G`$ being reductive. Fix a Borel $`B`$ and a Torus $`T`$ in $`G`$. Let $`L(\lambda _i),1im`$, be the simple $`G`$-modules occurring in the Jordan-Holder filtration of $`V`$. Write each $`\lambda _i`$ as $`{\displaystyle \underset{j}{}}q_{ij}\alpha _j`$, where $`\{\alpha _j\}`$ is the system of simple roots corresponding to $`B`$ and $`q_{ij}Qi,j`$. Define $`ht\lambda _i={\displaystyle \underset{j}{}}q_{ij}`$. Then one has the basic :

Definition 2.1: $`f`$ is a low-height representation of $`G,`$ or $`V`$ is a low-height module over $`G`$, if $`2ht(\lambda _i)<pi`$.

Remark 2.2: If $`2ht(\lambda _i)<pi`$, then it easily follows that $`V`$ is a completely reducible $`G`$-module. In fact for any subgroup $`\mathrm{\Gamma }`$ of $`G,V`$ is completely reducible over $`\mathrm{\Gamma }\mathrm{\Gamma }`$ itself is completely reducible in $`G`$. By definition, an abstract subgroup $`\mathrm{\Gamma }`$ of $`G`$ is completely reducible in $`G`$ for any parabolic $`P`$ of $`G`$, if $`\mathrm{\Gamma }`$ is contained in $`P`$ then $`\mathrm{\Gamma }`$ is contained in a Levi component $`L`$ of $`P`$. These results were proved by Serre using the notion of a saturated subgroup of $`G`$.

In general, denote sup $`(2ht\lambda _i)`$ by $`ht_GV`$. If $`V`$ is the standard $`SL(n)`$ module, then $`ht_{SL(n)}^i(V)=i(ni),1in1`$. More generally, $`ht_G(V_1V_2)=ht_GV_1+ht_GV_2`$. The following theorem is the key link between low-height representations and semistability of induced bundles :

Theorem 2.3: *Let $`EX`$ be a semistable $`G`$-bundle, where $`G`$ is semisimple and the base $`X`$ is a normal projective variety. Let $`f:GSL(n)`$ be a low-height representation. Then the induced bundle $`E(SL(n))`$ is again semistable*.

The proof is an interplay between the results of Bogomolov, Kempf, Rousseau and Kirwan in G.I.T. on one hand and the results of Serre mentioned earlier on the other. The group scheme $`E(G)`$ over $`X`$ acts on $`E(SL(n)/P)`$ and assume that $`\sigma `$ is a section of the latter. Consider the generic point $`K`$ of $`X`$ and its algebraic closure $`\overline{K}`$. Then $`E(G)_{\overline{K}}`$ acts on $`E(SL(n)/P)_{\overline{K}}`$, and $`\sigma `$ is a $`K`$-rational point of the latter. There are 2 possibilities:

1. $`\sigma `$ is $`G.I.T`$ semistable. In this case, one can easily prove that deg $`\sigma ^\mathrm{\#}T_\pi 0`$.
2. $`\sigma `$ is $`G.I.T.`$ unstable, i.e., not semistable. Let $`P(\sigma )`$ be the Kempf-Rousseau parabolic for $`\sigma `$, which is defined over $`\overline{K}`$. For deg $`\sigma ^\mathrm{\#}T_\pi `$ to be $`0`$ it is sufficient that $`P(\sigma )`$ is defined over $`K`$. Note that since $`V`$ is a low-height representation of $`G`$, one has $`ph`$. One then has ().

Proposition 2.4:  *If $`ph`$, there is a unique G-invariant isomorphism log: $`G^u\underset{¯}{g}_{\mathrm{nilp}}`$, where $`G^u`$ is the unipotent variety of $`G`$ and $`\underset{¯}{g}_{\mathrm{nilp}}`$ is the nilpotent variety of $`\underset{¯}{g}=`$ Lie $`G`$*.

Proposition 2.4 is used in

Proposition 2.5: *Let $`H`$ be any semisimple group and $`W`$ a low-height representation of $`H`$. Let $`W_1W`$ and assume that $`X`$ Lie $`H,X`$ nilpotent such that $`X`$ Lie (Stab $`(W_1))`$. Then in fact one has $`X`$ Lie \[Stab $`(W_1)_{\mathrm{red}}]`$*.

Along with some facts from $`G.I.T`$, Proposition 2.5 enables us to prove that $`P(\sigma )`$ is in fact defined over $`K`$, thus finishing the sketch of the proof of Theorem 2.3. See also Ramanathan-Ramanan . One application of low-height representations is in the proof of a conjecture of Behrend on the rationality of the canonical parabolic or the instability parabolic. If $`V`$ is a nonsemistable bundle on a variety $`X`$, then one can show that there exists a flag $`V^{}`$,

$$0=V_0V_1V_2\mathrm{}V_n=V$$

of subbundles of $`V`$ with the properties:

1. Each $`V_i/V_{i1}`$ is semistable and $`\mu (V_i/V_{i1})>\mu (V_{i+1}/V_i),1in1`$.
2. The flag $`V^{}`$ as in (1) is unique and infinitesimally unique, i.e., $`V^{}`$ is defined over any field of definition of $`X`$ and $`V`$. Such a flag corresponds to a reduction to a parabolic $`P`$ of $`GL(n)`$ and properties (1) and (2) may be expressed as follows: the elementary vector bundles on $`X`$ associated to $`P`$ all have positive degree and $`H^0(X,E(\underset{¯}{g})/E(\underset{¯}{p}))=0`$, where $`\underset{¯}{g}=\text{Lie}GL(n)`$ and $`\underset{¯}{p}=\text{Lie}P`$.

One may ask whether there is a such a canonical reduction for a nonsemistable principal $`G`$ bundle $`EX`$. Such a reduction was first asserted first by Ramanathan , and then by Atiyah-Bott ,both over $``$ and both without proofs. It was Behrend \[ 5 \], who first proved the existence and uniqueness of the canonical reduction to the instability parabolic in all characteristics. Further, Behrend conjectured that $`H^0(X,E(\underset{¯}{g})/E(\underset{¯}{p}))=0`$.

In characteristic zero, one can check that all three definitions of the instability parabolic coincide and that Behrend’s conjecture is valid. In characteristic $`p`$, one uses low-height representations to show the equality of the three definitions and prove Behrend’s conjecture .

Theorem 2.6: *Let $`EX`$ be a nonsemistable principal $`G`$-bundle in char $`p`$. Assume that $`p>2dimG`$. Then all the 3 definitions coincide and further we have $`H^0(X,E(\underset{¯}{g})/E(\underset{¯}{p}))=0`$, where $`\underset{¯}{p}=\text{Lie}P`$ and $`P`$ is the instability parabolic*.

Theorem 2.6 is useful, among other things, for classifying principal $`G`$-bundles on $`^1`$ and $`^2`$ in characteristic $`p`$.

If $`V`$ is a finite-dimensional representation of a semisimple group $`G`$ (in any characteristic), then the G.I.T. quotient $`V//G`$ parametrizes the closed orbits in $`V`$. Now, let the characteristic be zero and let $`v_0V`$ have a closed orbit. Then Luna’s étale slice theorem says that $``$ a locally closed non-singular subvariety $`S`$ of $`V`$ such that $`v_0S`$ and $`S//G_{v_o}`$ is isomorphic to $`V//G`$, locally at $`v_0`$, in the étale topology. Here $`G_{v_0}`$ is the stabilizer of $`v_0`$. The proof uses the fact that $`G_{v_0}`$ is a reductive subgroup of $`G`$ (not necessarily connected!), hence $`V`$ is a completely reducible $`G`$ module. In characteristic $`p`$, one has to assume that $`V`$ is a low-ht representation of $`G`$. Then the conclusion of Luna’s étale slice theorem is still valid: to be more precise, let $`V`$ be a low-ht representation of $`G`$ and let $`v_0V`$ have a closed orbit. Put $`H`$ = Stab $`(v_0)`$. The essential point, as in characteristic 0, is to prove the complete reducibility of $`V`$ over $`H`$. Using the low-ht assumption, one shows that every $`X\text{Lie}H`$ with $`X`$ nilpotent can be integrated to a homomorphism $`G_aH`$ with tangent vector $`X`$. Now, under the hypothesis of low-ht, one shows that $`H_{\text{red}}`$ is a saturated subgroup of $`G`$ and $`(H_{\text{red}}:H_{\text{red}}^0)`$ is prime to $`p`$. This shows that $`V`$ is a completely reducible $`H_{\text{red}}`$ module. Further, one shows that $`H_{\text{red}}`$ is a normal subgroup of $`H`$ with $`H/H_{\text{red}}`$ a finite group of multiplicative type, i.e. a finite subgroup of a torus. Now the complete reducibility of $`V`$ over $`H`$ follows easily . Just as in characteristic zero, one deduces the existence of a smooth $`H`$-invariant subvariety $`S`$ of $`V`$ such that $`v_0S`$ and $`S//H`$ is locally isomorphic to $`V//G`$ at $`v_0`$. This result is used in the construction of the moduli space $`M_G`$ to be described in the next section.

## 3. Construction of the moduli spaces

The moduli spaces of semistable $`G`$-bundles on curves were first constructed by Ramanathan over $``$ , then by Faltings and Balaji-Seshadri in characteristic 0 . There are 3 main points in Ramanathan’s construction:

1. If $`EX`$ is semistable, then the adjoint bundle $`E(\underset{¯}{g})`$ is semistable.
2. If $`EX`$ is polystable, then $`E(\underset{¯}{g})`$ is also polystable.
3. A semisimple Lie Algebra in char 0 is rigid.

The construction of $`M_G`$ in char $`p`$ was carried out in . We describe the method of  first : points (1) and (2) are handled by Theorem 2.3 and the following  :

Theorem 3.1: *Let $`EX`$ be a polystable $`G`$-bundle over a curve in char $`p`$. Let $`\sigma :GSL(n)=SL(V)`$ be a representation such that all the exterior powers $`^iV,1in1`$, are low-height representations. Then the induced bundle $`E(V)`$ is also polystable*.

The proof uses Luna’s étale slice theorem in char $`p`$ and Theorem 2.3.

Now one takes a total family $`T`$ of semistable $`G`$ bundle on $`X`$ and takes the good quotient of $`T`$ to obtain $`M_G`$ in char $`p`$. Theorem 3.1 is used to identify the closed points of $`M_G`$ as the isomorphism classes of polystable $`G`$-bundles, just as in char 0. The semistable reduction theorem is proved by lifting to characteristic 0 and then applying Ramanathan’s proof (in which (3) above plays a crucial role). This construction follows Ramanathan very closely and, as is clear, one has to make low-height assumptions as in Theorem 3.1.

The method of  follows the one in  with some technical and conceptual changes. One chooses an embedding $`GSL(n)`$ and a representation $`W`$ for $`SL(n)`$ such that (1) $`G`$ is the stabilizer of some $`w_0W`$. (2) $`W`$ is a “low separable index representation” of $`SL(n)`$, i.e., all stabilizers are reduced and $`W`$ is low-height over $`SL(n)`$. The semistable reduction theorem is proved using the theory of Bruhat-Tits. Here also suitable low-height assumptions have to be made.

## 4. Singularities and specialization of the moduli spaces

We first discuss the singularities of $`M_G`$, assuming throughout that $`G`$ is simply connected. In char 0, $`M_G`$ has rational singularities, this follows from Boutot’s theorem. In char $`p`$, the following theorem due to Hashimoto  is relevant:

Theorem 4.1: *Let $`V`$ be a representation of $`G`$ such that all the symmetric powers $`S^n(V)`$ have a good filtration. Then the ring of invariant $`[S^{}(V)]^G`$ is strongly $`F`$-regular*.

Strongly $`F`$-regularity is a notion in the theory of tight closure in commutative algebra. We just note that if a geometric domain is strongly $`F`$-regular then it is normal,Cohen-Macaulay, $`F`$-split and has “rational-like” singularities. Now let $`tM_G`$ be the “worst point”, i.e., the trivial $`G`$-bundle on $`X`$.

The local ring $`(𝒪_{M_G},t)^{}`$ is isomorphic to $`(S^{}(W)//G)^{}`$, where $`W`$ = direct sum of $`g`$ copies of $`\underset{¯}{g}`$, with $`G`$ acting diagonally. If $`p`$ is a good prime for $`G`$ , then Hashimoto’s theorem implies that $`𝒪_{M_G,t}`$ is strongly $`F`$-regular. The other points of $`M_G`$ are not so well understood. This would require a detailed study of the automorphism groups of polystable bundles, both in char 0 and $`p`$, and of their invariants of the slice representations. This is necessary also to study the specialization problem, i.e., when $`M_G`$ in char 0 specializes to $`M_G`$ in char $`p`$. One has to show that the invariants of the slice representations in char 0 specialize to the invariants in char $`p`$. However for $`G`$=SL(n),the situation is much simpler. One can write down the automorphism group of a polystable bundle and its representation on the local moduli space. Consequently, one expects the moduli spaces to specialize correctly and that the local rings of $`M_G`$ are strongly $`F`$-regular in all positive characteristics.

We briefly discuss Pic $`M_G`$ in char 0. It follows from  that $`M_G`$ has the following properties in char 0:

1. Pic $`M_G`$.
2. $`M_G`$ is a normal projective, Gorenstein variety with rational singularities and with $`K`$ negative ample.

Now let $`X`$ be a normal,Cohen-Macaulay variety in char 0. It is proved in ,in response to a conjecture of Karen Smith, that if $`X`$ has rational singularities, then the reduction of $`X`$ mod $`p`$ is $`F`$-rational for all large $`p`$. This result together with 1 and 2 above imply that $`M_G`$ reduced mod $`p`$ is $`F`$-split for all large $`p`$. We cannot give effective bounds on the primes involved. One partial result is known in this direction.

Acknowledgement: I would like to thank my colleagues S. Ilangovan, A.J. Parameswaran and S. Subramanian for their help in preparing this report and T.T. Nayya and H for constant help and encouragement.


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# Transport Coefficients for Stochastic Rotation Dynamics in Three Dimensions

## I Introduction

In a series of recent papers ihle\_01 ; ihle\_02a ; ihle\_02b , a discrete-time projection operator technique was used to derive Green-Kubo relations for the transport coefficients of a new stochastic model—which we will call Stochastic Rotation Dynamics—for simulating fluctuating fluid dynamics male\_99 ; male\_00 . Explicit expressions for transport coefficients in two dimensions were derived, and it was shown how random shifts of the collision environment could be used to ensure Galilean invariance for arbitrary Mach number and temperature. In this paper, we extend our analytical and numerical analysis to three dimensions and consider two distinct collision rules. Expressions for the transport coefficients are derived and compared with simulation results. No assumptions are made regarding molecular chaos, and the correlations which can develop at small mean free path are explicitly accounted for. The only approximation we make is to neglect fluctuations in the number of particles in the cells which are used to define the collision environment. This amounts to neglecting terms of order $`\mathrm{e}^M`$, where $`M`$ is the average number of particles in a cell, and is therefore justified in all practical calculations, where $`M5`$.

In the Stochastic Rotation Dynamics (SRD) algorithm, the fluid is modeled by particles whose position coordinates, $`𝐫_i(t)`$, and velocities, $`𝐯_i(t)`$, are continuous variables. The system is coarse-grained into cells of a regular lattice, and there is no restriction on the number of particles in a cell. The evolution of the system consists of two steps: streaming and collision. In the streaming step, all particles are simultaneously propagated a distance $`𝐯_i\tau `$, where $`\tau `$ is the value of the discretized time step. For the collision step, particles are sorted into cells, and they interact only with members of their own cell. Typically, the simplest cell construction consisting of a hypercubic grid with mesh size $`a`$ is used. As discussed in Refs. ihle\_01  and ihle\_02a , a random shift of the particle coordinates before the collision step is required to ensure Galilean invariance. In our implementation of this procedure all particles are shifted by the same random vector with components in the interval $`[a/2,a/2]`$ before the collision step. Particles are then shifted back to their original positions after the collision. If we denote the cell coordinate of the shifted particle $`i`$ by $`𝝃_i^s`$, the dynamics is summarized by

$`𝐫_i(t+\tau )`$ $`=`$ $`𝐫_i(t)+\tau 𝐯_i(t)`$ (1)
$`𝐯_i(t+\tau )`$ $`=`$ $`𝐮[𝝃_i^s(t+\tau )]+𝝎[𝝃_i^s(t+\tau )]\{𝐯_i(t)𝐮[𝝃_i^s(t+\tau )]\},`$ (2)
where $`𝝎(𝝃_i^s)`$ denotes a stochastic rotation matrix, and $`𝐮(𝝃_i^s)\frac{1}{M}_{k𝝃^s}𝐯_k`$ is the mean velocity of the particles in cell $`𝝃^s`$. All particles in the cell are subject to the same rotation, but the rotations in different cells are statistically independent. There is a great deal of freedom in how the rotation step is implemented, and any stochastic rotation matrix consistent with detailed balance can be used. The dynamics of the SRD algorithm is explicitly constructed to conserve mass, momentum, and energy, and the collision process is the simplest consistent with these conservation laws. The algorithm is Galilean invariant, there is an $`H`$-theorem, and it yields the correct hydrodynamics equations with an ideal gas equation of state male\_99 ; ihle\_02a . SRD has been used to study flow around solid objects in both two lamu\_01 ; lamu\_02  and three alla\_02  dimensions, dilute polymer solutions male\_00a , binary mixtures male\_00b ; hash\_00 , amphiphilic mixtures saka\_00 ; saka\_02a ; saka\_02b , colloids inou\_01 ; inou\_02 , and cluster structure and dynamics lee\_01 .

In two dimensions, the stochastic rotation matrix, $`𝝎`$, is typically taken to be a rotation by an angle $`\pm \alpha `$, with probability $`1/2`$. Analytic expressions for the transport coefficients in this case were derived in Refs. ihle\_01 ; ihle\_02a ; ihle\_02b  and shown to be in excellent agreement with simulation results. In three dimensions, one collision rule that has been discussed in the literature male\_99 ; male\_00 ; alla\_02  consists of rotations by an angle $`\alpha `$ about a randomly chosen direction. All orientations of the random axis occur with equal probability. Note that rotations by an angle $`\alpha `$ do not need to be considered, since this amounts to a rotation by an angle $`\alpha `$ about an axis with the opposite orientation. The viscosity of this model has been measured using a Poiseuille flow geometry in Ref. alla\_02 . Analytical expressions for the transport coefficients in this case are only available in the limit of large mean free path, $`\lambda /a\mathrm{}`$, and for one rotation angle, $`\alpha =90^{}`$ male\_00 . In the following, we will refer to this collision rule as Model A. Another, computationally simpler collision rule, which we will refer to as Model B, involves rotations about one of three orthogonal rotation axes. In the implementation considered here, we take these to be $`x`$-, $`y`$\- and $`z`$-axes of a cartesian coordinate system. At each collision step one of these three axes is chosen at random, and a rotation by an angle $`\pm \alpha `$ is then performed, where the sign is chosen at random. This procedure is fast and easy to implement; furthermore, only six different rotation matrices are needed, which are sparse and contain fixed elements of $`1`$, $`\pm \mathrm{sin}(\alpha )`$, and $`\mathrm{cos}(\alpha )`$. Our simulations have shown that both collision rules lead to a rapid relaxation to thermal equilibrium characterized by the Maxwell-Boltzmann velocity distribution.

The outline of the paper is as follows. In Sec. II we briefly summarize the Green-Kubo relations for the transport coefficients. Secs. III and IV contain detailed descriptions of the two collision rules, as well as analytical and numerical calculations of the shear viscosity, thermal diffusivity and self-diffusion coefficient at both large and small mean free path. The work is summarized in Sec. V.

## II Hydrodynamics

The transport coefficients of a simple liquid are the kinematic shear and bulk viscosities, $`\nu `$ and $`\gamma `$, and the thermal diffusivity coefficient, $`D_T`$. Explicit expressions for the asymptotic (long-time limit) shear and bulk viscosities and thermal diffusivity of the SRD algorithm were derived in Ref. ihle\_02a  using a projection operator technique. In particular, it was shown that the kinematic viscosities can be expressed in terms of the reduced fluxes in $`k`$-space as

$$\nu \left(\delta _{\beta \epsilon }+\frac{d2}{d}\frac{k_\beta k_\epsilon }{k^2}\right)+\gamma \frac{k_\beta k_\epsilon }{k^2}=\frac{\tau }{Nk_BT}\underset{t=0}{\overset{\mathrm{}}{}}^{}I_{1+\beta }(\widehat{𝐤},0)|I_{1+\epsilon }(\widehat{𝐤},t),$$
(3)
while the thermal diffusivity is given by

$$D_T=\frac{\tau }{c_pNk_BT^2}\underset{t=0}{\overset{\mathrm{}}{}}^{}I_{d+2}(\widehat{𝐤},0)|I_{d+2}(\widehat{𝐤},t),$$
(4)
where $`d`$ is the spatial dimension, $`c_p=(d+2)k_B/2`$ is the specific heat per particle at constant pressure, and the prime on the sum indicates that the $`t=0`$ term has the relative weight $`1/2`$. Here and in the following we have set the particle mass equal to one. The thermal conductivity, $`\kappa `$, is related to $`D_T`$ by

$$\kappa =\rho c_pD_T.$$
(5)
The reduced fluxes in Eqs. (3) and (4) are (see Refs. ihle\_02a ; ihle\_02b  for details)

$$I_{1+\beta }(\widehat{𝐤},t)=\frac{1}{\tau }\underset{i}{}\left([v_{i\beta }(t)\widehat{𝐤}\mathrm{\Delta }𝝃_i(t)+\mathrm{\Delta }v_{i\beta }(t)\widehat{𝐤}\mathrm{\Delta }𝝃_i^s(t)]+\frac{\tau \widehat{k}_\beta }{d}v_i^2(t)\right),$$
(6)
for $`\beta =1,\mathrm{},d`$, and

$`I_{d+2}(\widehat{𝐤},t)`$ $`=`$ $`{\displaystyle \frac{1}{\tau }}{\displaystyle \underset{i}{}}([(v_i^2(t)/2c_vT)\widehat{𝐤}\mathrm{\Delta }𝝃_i(t)`$ (7)
$`+`$ $`{\displaystyle \frac{1}{2}}\mathrm{\Delta }v_i^2(t)\widehat{𝐤}\mathrm{\Delta }𝝃_i^s(t)]+\tau k_BT\widehat{𝐤}𝐯_i(t)),`$
where $`c_v=dk_B/2`$ is the specific heat per particle at constant volume of an ideal gas, $`\mathrm{\Delta }v_j^2=v_j^2(t+\tau )v_j^2(t)`$, $`\mathrm{\Delta }𝝃_i(t)=𝝃_i(t+\tau )𝝃_i(t)`$, and $`\mathrm{\Delta }𝝃_i^s(t)=𝝃_i(t+\tau )𝝃_i^s(t+\tau )`$, where $`𝝃_i(t+\tau )`$ is the cell cooridinate of particle $`i`$ at time $`t+\tau `$ and $`𝝃_i^s(t+\tau )`$ is the corresponding shifted particle cell coordinate. Since $`\mathrm{\Delta }𝐫_i(t)=\tau 𝐯_j(t)`$, $`I_1(\widehat{𝐤},t)=0`$ to this order in $`k`$.

#### II.0.1 Shear viscosity

In three dimensions, the shear viscosity can be obtained if, for example, one takes $`\widehat{𝐤}`$ in the $`z`$-direction and $`\beta =ϵ=1`$, in the Green-Kubo relation, Eq. (3), so that

$$\nu =\frac{\tau }{Nk_BT}\underset{t=0}{\overset{\mathrm{}}{}}^{}I_2(\widehat{𝐳},0)|I_2(\widehat{𝐳},t).$$
(8)
There are two contributions to the reduced fluxes, namely kinetic and rotational, so that

$$I_2(\widehat{𝐳},t)=I_2^{kin}(\widehat{𝐳},t)+I_2^{rot}(\widehat{𝐳},t)$$
(9)
where

$$I_2^{kin}(\widehat{𝐳},t)=\frac{1}{\tau }\underset{i}{}v_{ix}(t)\mathrm{\Delta }\xi _{iz}(t)$$
(10)
and

$$I_2^{rot}(\widehat{𝐳},t)=\frac{1}{\tau }\underset{i}{}\mathrm{\Delta }v_{ix}(t)\mathrm{\Delta }\xi _{iz}^s(t).$$
(11)
Contributions to $`I_2^{kin}`$ come from the streaming step, whereas the collisions and shifts contribute to $`I_2^{rot}`$. There are corresponding kinetic, rotational, and mixed contributions to the shear viscosity.

#### II.0.2 Thermal diffusivity

Similarly, setting $`d=3`$ and taking $`\widehat{𝐤}`$ in the $`z`$-direction in Eq. (4), one has

$$D_T=\frac{\tau }{c_pNk_BT^2}\underset{t=0}{\overset{\mathrm{}}{}}^{}I_5(\widehat{𝐳},0)|I_5(\widehat{𝐳},t).$$
(12)
Again, the reduced flux can be divided into the kinetic and rotational contributions, so that

$$I_5(\widehat{𝐳},t)=I_5^{kin}(\widehat{𝐳},t)+I_5^{rot}(\widehat{𝐳},t),$$
(13)
where

$$I_5^{kin}(\widehat{𝐳},t)=\frac{1}{\tau }\underset{i}{}\left\{\left(c_vT\frac{v_i^2(t)}{2}\right)\mathrm{\Delta }\xi _{iz}(t)+\tau k_BTv_{iz}(t)\right\}$$
(14)
and

$$I_5^{rot}(\widehat{𝐳},t)=\frac{1}{\tau }\underset{i}{}\frac{1}{2}\mathrm{\Delta }v_j^2(t)\mathrm{\Delta }\xi _{iz}^s(t).$$
(15)
## III Model A: rotation around a random axis

As discussed in the introduction, one choice of collision rule is a rotation by an angle $`\alpha `$ about a randomly chosen axis (see Fig. 1). This collision rule has been used in a recent study of Poiseuille flow and flow around a spherical obstacle, and was shown to yield excellent results alla\_02 . Denote the random vector by $`\widehat{𝐑}`$; the post-collision velocity of a particle at time step $`t+\tau `$ can then be written as

$$𝐯(t+\tau )=𝐮_{𝝃^s}(t)+𝐯_{}^r(t)\mathrm{cos}(\alpha )+(𝐯_{}^r(t)\times \widehat{𝐑})\mathrm{sin}(\alpha )+𝐯_{}(t)$$
(16)
where $``$ and $``$ denote the components of a vector that are perpendicular and parallel to the random axis $`\widehat{𝐑}`$; the relative velocity $`𝐯^r(t)=𝐯(t)𝐮_{𝝃^𝐬}(t)`$.

The relaxation to thermal equilibrium is characterized by the decay rate of the $`H`$-function ihle\_02a . However, a simpler procedure is to monitor the relaxation of the fourth moment, $`S_4=_i(v_{ix}^4+v_{iy}^4+v_{iz}^4)`$, of the velocity distribution. This was done in Ref. ihle\_02a  in two dimensions, where it was shown that $`S_4`$ relaxes exponentially to the equilibrium value given by the Maxwell-Boltzmann distribution with a relaxation time, $`\tau _R`$, which is essentially temperature independent. Furthermore, it was found that $`\tau _R`$ is proportional to the average number of particles in a cell, $`M`$, and depends strongly on the value of the rotation angle $`\alpha `$. It diverges approximately as $`\tau _R\alpha ^2`$ for $`\alpha 0`$, since there are no collisions in this limit, and thermal equilibrium cannot be achieved. As can be seen in Fig. 2, similar behavior is observed in three dimensions for both Models A and B.

### III.1 Large mean free path approximation

#### III.1.1 Shear viscosity

For large mean free path, $`\lambda /a\mathrm{}`$, the rotational contributions to the reduced flux, $`I_2^{rot}(\widehat{𝐳},t)`$, in Eq. (9) can be neglected, so that the shear viscosity can be expressed as

$$\nu =\frac{\tau }{Nk_BT}\underset{n=0}{\overset{\mathrm{}}{}}^{}C_n,$$
(17)
where

$$C_nI_2^{kin}(\widehat{𝐳},0)|I_2^{kin}(\widehat{𝐳},n\tau )=\frac{1}{\tau ^2}\underset{ij}{}v_{ix}(0)\mathrm{\Delta }\xi _{iz}(0)v_{jx}(n\tau )\mathrm{\Delta }\xi _{jz}(n\tau ).$$
(18)
As discussed in Ref. ihle\_02b , except for the $`t=0`$ contribution, $`C_0`$, it is a good approximation to replace $`\mathrm{\Delta }\xi _{iz}`$ by $`\tau v_{iz}`$ when evaluating $`C_n`$. In the following, we therefore first evaluate $`\nu `$ using this approximation, and then discuss the required correction term.

The relevant components of Eq. (16) can be written as

$`v_{ix}(t+\tau )`$ $`=`$ $`u_{\xi x}(t)+c[v_{ix}(t)u_{\xi x}(t){\displaystyle \underset{\beta }{}}(v_{i\beta }(t)u_{\xi \beta }(t))R_\beta R_x]`$
$`+s[(v_{iy}(t)u_{\xi y}(t))R_z(v_{iz}(t)u_{\xi z}(t))R_y]`$
$`+{\displaystyle \underset{\beta }{}}(v_{i\beta }(t)u_{\xi \beta }(t))R_\beta R_x,`$
$`v_{iz}(t+\tau )`$ $`=`$ $`u_{\xi z}(t)+c[v_{iz}(t)u_{\xi z}(t){\displaystyle \underset{\beta }{}}(v_{i\beta }(t)u_{\xi \beta }(t))R_\beta R_z]`$
$`+s[(v_{ix}(t)u_{\xi x}(t))R_y(v_{iy}(t)u_{\xi y}(t))R_x]`$
$`+{\displaystyle \underset{\beta }{}}(v_{i\beta }(t)u_{\xi \beta }(t))R_\beta R_z,`$
where $`c=\mathrm{cos}(\alpha )`$, $`s=\mathrm{sin}(\alpha )`$, $`𝐮_\xi =\frac{1}{M}_{k\xi }𝐯_k`$, and the sum runs over all particles in the cell occupied by particle $`i`$ at $`t=n\tau `$. Defining

$$A_n=\underset{ij}{}v_{ix}(0)v_{iz}(0)v_{jx}(n\tau )v_{jz}(n\tau ),$$
(21)
we have

$$A_0=\underset{ij}{}v_{ix}v_{iz}v_{jx}v_{jz}=\underset{i}{}v_{ix}v_{iz}v_{ix}v_{iz}=N(k_BT)^2,$$
(22)
so that there are only contributions from $`j=i`$. The second term in the series is

$$A_1=\underset{ij}{}v_{ix}v_{iz}v_{jx}(\tau )v_{jz}(\tau ),$$
(23)
where $`v_{jx}(\tau )`$ and $`v_{jz}(\tau )`$ are given by Eqs. (III.1.1) and (III.1.1), respectively. There are both diagonal ($`j=i)`$ and off-diagonal $`(ji)`$ contributions to $`A_1`$. Making use of the following averages over the random vector $`\widehat{𝐑}`$,

$$R_\beta ^2=1/3$$
(24)
and

$$R_\beta ^2R_\beta ^{}^2=1/15+2/15\delta _{\beta ,\beta ^{}},$$
(25)
the diagonal contribution is found to be

$$v_{ix}v_{iz}v_{ix}(\tau )v_{iz}(\tau )=(k_BT)^2\zeta _A,$$
(26)
where

$$\zeta _A=\frac{1}{3}\left[\left[c^2s^2+\frac{2}{5}(c1)^2\right]\left(\frac{1}{M}1\right)^2+2c\left(1\frac{1}{M^2}\right)+\frac{1}{M}\left(2+\frac{1}{M}\right)\right].$$
(27)
The off-diagonal contribution comes from particles $`j`$ which are in the same cell as particle $`i`$ at $`t=0`$. This contribution is equal to

$$v_{ix}v_{iz}v_{jx}(\tau )v_{iz}(\tau )=\eta _A,$$
(28)
where

$$\eta _A=\frac{2}{15M^2}(6c1)(c1).$$
(29)
Since there are $`M1`$ off-diagonal contributions, it follows that

$$A_1=N(k_BT)^2[\zeta _A+(M1)\eta _A].$$
(30)
The behavior over longer time intervals can be analyzed in a similar fashion. Consider $`A_2`$. Following the arguments of the last paragraph, there is a diagonal contribution proportional to $`\zeta _A^2`$, and an off-diagonal contribution proportional to $`2(M1)\eta _A\zeta _A`$, since at each time step, $`M1`$ particles become correlated with particle $`i`$, and particle $`j`$ can become correlated with particle $`i`$ at either of the two time steps. Note, however, there are now additional—higher order—contributions which arise, for example, when particle $`j`$ becomes correlated with particle $`k`$ which then becomes correlated with particle $`i`$. It is easy to see that these contributions carry additional factors of $`1/M`$ and are thus of higher order than the diagonal and direct off-diagonal contributions considered above. However, these higher off-diagonal contributions can be summed in the geometric series

$$A_n/N(k_BT)^2=[\zeta _A+(M1)\eta _A]^n\zeta _A^n+n(M1)\eta _A\zeta _A^{n1}+\mathrm{},$$
(31)
so that

$`\nu `$ $`=`$ $`k_BT\tau \left({\displaystyle \frac{1}{2}}+{\displaystyle \underset{j=1}{\overset{\mathrm{}}{}}}[\zeta _A+(M1)\eta _A]^j\right)`$ (32)
$`=`$ $`{\displaystyle \frac{k_BT\tau }{2}}\left({\displaystyle \frac{5}{(1\frac{1}{M})[2\mathrm{cos}(\alpha )\mathrm{cos}(2\alpha )]}}1\right).`$
As discussed above, there is an additional finite cell size correction to this result. It arises from the fact that the substitution $`\mathrm{\Delta }\xi _{iy}=\tau v_{iy}`$ in $`C_0`$ is not precisely correct. Rather, it can be shown that ihle\_02b

$$C_0A_0+N\frac{k_BT}{6}\frac{a}{\tau }^2=N(k_BT)^2\left[1+\frac{1}{6}(a/\lambda )^2\right]$$
(33)
for $`\lambda a`$. Using this result in (17), the corrected kinematic viscosity is

$$\nu =\frac{k_BT\tau }{2}\left(\frac{5}{(1\frac{1}{M})[2\mathrm{cos}(\alpha )\mathrm{cos}(2\alpha )]}1\right)+\frac{a^2}{12\tau }.$$
(34)
Note that although this additional term is in general negligibly small in three dimensions, it can dominate the viscosity in two dimensions ihle\_02b . In particular, for $`M\mathrm{}`$, the viscosity in Model A takes the minimum value

$$\nu _{min}^A=\tau k_BT\left[\frac{3}{10}+\frac{1}{12}\left(\frac{a}{\lambda }\right)^2\right]$$
(35)
at $`\alpha 104.48^{}`$. In contrast, in two dimensions, the minimum is at $`\alpha =90^{}`$ for $`M\mathrm{}`$, and

$$\nu _{min}^{2d}=\frac{\tau k_BT}{12}\left(\frac{a}{\lambda }\right)^2.$$
(36)
In this limit, the finite cell size correction provides the sole contribution to the viscosity in two dimensions. The viscosity for Model A is always larger than the viscosity in two dimensions. In order to determine the accuracy of (34), we have performed simulations using a system of linear dimension $`L/a=32`$, using $`\tau =1`$, and $`M=5`$ and $`20`$ particles per cell. Fig. 3a contains a plot of the normalized correlation function $`I_2(0)I_2(t)/N(k_BT)^2`$ as a function of time for two different collision angles, $`\alpha =30^{}`$ and $`150^{}`$. As expected, the correlations decay much faster for the larger collision angle. The resulting time dependent kinematic viscosity is shown in Fig. 3b, and the normalized asymptotic value of the viscosity, $`\nu /(\tau k_BT)`$, is plotted in Fig. 4a as a function of $`\alpha `$ for $`\lambda /a=2.309`$, and $`M=5`$ and 20, and in Fig. 4b for $`\lambda =1.02`$ and $`M=20`$. The agreement between the analytical result and simulation data is excellent. Fig. 5a contains a plot of the normalized kinematic viscosity, $`\nu \tau /a^2`$, as a function of $`(\lambda /a)^2`$ for $`\alpha =90^{}`$ and $`M=20`$. Also shown in Fig. 5a are data ($``$) for the viscosity obtained by fitting the one-dimensional velocity profile of forced flow between parallel plates in three dimensions alla\_02 . Again, the agreement between both sets of data and theory is excellent.

#### III.1.2 Thermal diffusivity

As discussed in the previous section, for large mean free path, the rotational contributions to the thermal diffusivity in Eq. (12) can be neglected. Furthermore, finite cell size corrections of the type discussed in the last section do not occur in the calculation of the thermal diffusivity, so that $`\mathrm{\Delta }\xi _{iz}`$ can be replaced by $`\tau v_{iz}`$. The thermal diffusivity can therefore be expressed as

$$D_T=\frac{\tau }{c_pNk_BT^2}\underset{n=0}{\overset{\mathrm{}}{}}^{}B_n,$$
(37)
where $`B_nI_5^{kin}(\widehat{𝐳},0)|I_5^{kin}(\widehat{𝐳},n\tau )`$ with

$$I_5^{kin}(\widehat{z},t)=\underset{i=1}{\overset{N}{}}\left(c_pT\frac{v_i^2(t)}{2}\right)v_{iz}.$$
(38)
Since

$$c_pT(c_pT\frac{v_i^2}{2})v_{iz}v_{jz}(n\tau )=0$$
(39)
for any value of $`n`$, it can be shown that

$$B_0=\frac{5}{2}N(k_BT)^3.$$
(40)
The next term in the series is

$$B_1=\frac{N}{4}v_i^2v_i^2(\tau )v_{iz}(\tau )v_{iz}\frac{Nc_pT}{2}v_i^2(\tau )v_{iz}(\tau )v_{iz}.$$
(41)
In Appendix A it is shown using quaternion algebra that

$$B_1=\frac{5}{2}N(k_BT)^3\mathrm{\Theta },$$
(42)
where

$$\mathrm{\Theta }=\left(\frac{\gamma _1}{3}+\frac{\gamma _2}{3M}\left[1\frac{2}{M}\right]+\frac{\gamma _3}{15M^3}\right)$$
(43)
and

$`\gamma _1`$ $`=`$ $`(1+2c),`$ (44)
$`\gamma _2`$ $`=`$ $`{\displaystyle \frac{2}{5}}(c1)(8c3),`$ (45)
$`\gamma _3`$ $`=`$ $`{\displaystyle \frac{128}{5}}(1c)^2.`$ (46)
Using quaternion algebra (see Appendix B), it can be shown in the $`M\mathrm{}`$ limit that the sum in Eq. (37) is a geometric series. Furthermore, direct calculations in two dimensions ihle\_02b  and for Model B (see Sec. IV.1.1) suggests that this remains true in general. Assuming this is true here, the diagonal contributions to the thermal diffusivity are given by

$$B_n=\frac{5}{2}N(k_BT)^3\mathrm{\Theta }^n,$$
(47)
so that carrying out the sum in Eq. (37),

$`D_T`$ $`=`$ $`k_BT\tau \left({\displaystyle \frac{1}{2}}+{\displaystyle \underset{j=1}{\overset{\mathrm{}}{}}}\mathrm{\Theta }^j\right)`$ (48)
$`=`$ $`{\displaystyle \frac{k_BT\tau }{2}}\left({\displaystyle \frac{75M^3\mathrm{csc}^2(\alpha /2)}{2\left[64+5M\left(6+M\left[3+5M\right]\right)+8\left(8+5\left[2+M\right]M\right)\mathrm{cos}(\alpha )\right]}}1\right)`$
$`=`$ $`k_BT\tau \left[{\displaystyle \frac{1}{2}}\left({\displaystyle \frac{2+\mathrm{cos}(\alpha )}{1\mathrm{cos}(\alpha )}}\right)+{\displaystyle \frac{3}{M}}\left({\displaystyle \frac{4}{5}}{\displaystyle \frac{1}{4}}\mathrm{csc}^2(\alpha /2)\right)+O\left({\displaystyle \frac{1}{M^2}}\right)\right].`$ (49)
Data for the normalized thermal diffusivity, $`D_T\tau /a^2T`$, as a function of $`(\lambda /a)^2`$ for $`\alpha =90^{}`$ and $`M=20`$ is compared with (48) in Fig. 5b. The agreement is excellent. Fig. 6a contains a plot of the various contributions to the time dependent correlation function $`2I_5(0)I_5(t)/5N(k_BT)^3`$, and Fig. 6b shows the corresponding data for the time dependent thermal diffusivity for $`\alpha =30^{}`$ (filled symbols) and $`\alpha =150^{}`$ (unfilled symbols). Note that for large collision angles, stress correlations decay very rapidly, so that only the first couple of terms in the time series are needed. Finally, the normalized thermal diffusivity, $`D_T/\tau k_BT`$, is plotted as a function of the collision angle in Fig. 7 for $`M=5`$ and $`M=20`$. Again, the results are in excellent agreement with theory. It should be emphasized that only the diagonal contributions to $`D_T`$ have been considered here. Although off-diagonal contributions to the thermal diffusivity are generally small, better agreement can be achieved for $`M10`$ if they are included. In particular, these off-diagonal contributions are $`O(1/M^2)`$. They have been calculated explicitly in two dimensions in Ref. ihle\_02b , and for Model B in Sec. IV.1.2 of this paper.

#### III.1.3 Self-Diffusion Coefficient

The self-diffusion constant $`D`$ of particle $`i`$ is defined by

$$D=\underset{t\mathrm{}}{lim}\frac{1}{2dt}[𝐫_i(t)𝐫_i(0)]^2.$$
(50)
The position of the particle at time $`t=n\tau `$ is

$$𝐫_i(t)=𝐫_i(0)+\tau \underset{i=0}{\overset{n1}{}}𝐯_i(k\tau ),$$
(51)
so that

$$[𝐫_i(t)𝐫_i(0)]^2=\tau ^2\underset{j=0}{\overset{n1}{}}\underset{k=0}{\overset{n1}{}}𝐯_i(j\tau )𝐯_i(k\tau ).$$
(52)
The sums can be rewritten as

$`{\displaystyle \underset{j=0}{\overset{n1}{}}}{\displaystyle \underset{k=0}{\overset{n1}{}}}`$ $`𝐯_i(j\tau )𝐯_i(k\tau )={\displaystyle \underset{j=0}{\overset{n1}{}}}𝐯_i^2(j\tau )+2{\displaystyle \underset{j=0}{\overset{n2}{}}}{\displaystyle \underset{k=j+1}{\overset{n1}{}}}𝐯_i(j\tau )𝐯_i(k\tau )`$ (53)
$`=`$ $`ndk_BT+2{\displaystyle \underset{j=1}{\overset{n1}{}}}j𝐯_i(0)𝐯_i(nj)\tau ).`$
Expression (53) can be evaluated using the same approximations as were used to determine the viscosity and thermal diffusivity. Setting $`d=3`$ and using Eq.(16), one gets

$$𝐯_i(0)𝐯_i(k\tau )=3k_BT\gamma ^k,$$
(54)
where

$$\gamma =[2\mathrm{cos}(\alpha )+1]/32[\mathrm{cos}(\alpha )1]/(3M).$$
(55)
Substituting Eq.(54) into Eq.(53), one gets

$`D`$ $`=`$ $`\underset{n\mathrm{}}{lim}k_BT\tau \left[{\displaystyle \frac{1}{2}}+{\displaystyle \frac{1}{n}}{\displaystyle \underset{j=1}{\overset{n1}{}}}j\gamma ^{nj}\right]`$ (56)
$`=`$ $`{\displaystyle \frac{k_BT\tau }{2}}\left[{\displaystyle \frac{1+\gamma }{1\gamma }}\right],`$
or, explicitly, as a function of $`M`$,

$$D=\frac{k_BT\tau }{2}\left[\frac{3}{1\mathrm{cos}(\alpha )}\left(\frac{M}{M1}\right)1\right].$$
(57)
The diffusion coefficient was measured for $`M=5`$ and $`20`$ and $`\lambda /a=2.309`$; the results are shown in Fig. 8.

### III.2 Shear viscosity at small mean free path approximation

Simple kinetic arguments can be used to calculate the rotational contribution to the kinematic viscosity ihle\_02a . Consider a collision cell of linear dimension $`a`$ and divide the cell by the plane $`z=h`$. Since the particle collisions occur in a shifted cell coordinate system, they result in a transfer of momentum between neighboring cells in the unshifted reference frame. The plane $`z=h`$ represents a cell boundary in the unshifted frame. Consider now the momentum transfer in the $`z`$-direction, and assume a homogeneous distribution of particles in the cell. The mean velocities in the lower and upper partitions are

$$𝐮_1=\frac{1}{M_1}\underset{i=1}{\overset{M_1}{}}𝐯_i$$
(58)
and

$$𝐮_2=\frac{1}{M_2}\underset{i=M_1+1}{\overset{M}{}}𝐯_i,$$
(59)
respectively, where $`M_1=M(ah)/a`$ and $`M_2=Mh/a`$. The $`x`$-component of the momentum transfer resulting from the collision is

$$\mathrm{\Delta }p_x(h)\underset{i=1}{\overset{M_1}{}}[v_{i,x}(t+\tau )v_{i,x}(t)].$$
(60)
Using Eq. (III.1.1) and averaging over the orientation of the vector $`\widehat{𝐑}`$ then yields

$$\mathrm{\Delta }p_x(h)=\frac{2}{3}(c1)M_1(u_{1,x}u_x).$$
(61)
Since $`M𝐮=M_1𝐮_1+M_2𝐮_2`$,

$$\mathrm{\Delta }p_x(h)=\frac{2}{3}(1c)M(u_{2,x}u_{1,x})\frac{h}{a}\left(1\frac{h}{a}\right),$$
(62)
so that and averaging over $`h`$—which corresponds to averaging over the random grid shift—one has

$$\mathrm{\Delta }p_x=\frac{1}{9}(1c)M(u_{2,x}u_{1,x}).$$
(63)
Since the dynamic viscosity $`\eta `$ is defined as the ratio of the tangential stress, $`P_{zx}`$, to $`u_x/z`$, we have

$$\eta =\frac{\mathrm{\Delta }p_x/(a^2\tau )}{u_x/z}=\frac{\mathrm{\Delta }p_x/(a^2\tau )}{(u_{2,x}u_{1,x})/(a/2)},$$
(64)
so that the kinematic viscosity, $`\nu =\eta /\rho `$, is

$$\nu =\frac{a^2}{18\tau }[1\mathrm{cos}(\alpha )]$$
(65)
in the limit of small mean free path.

We have measured both the rotational and total contributions to the kinematic viscosity for $`\lambda /a=0.0361`$. The results are shown in Fig. 9. As can be seen, multi-particle collisions provide the dominant contribution to the viscosity for small mean free path. Furthermore, Eq. (65) provides an accurate approximation for the viscosity in this regime. The systematic deviations for small $`\alpha `$ are due to kinetic contributions (see Fig. 4).

## IV Model B: Rotation around orthogonal axes

The second collision rule we will consider involves rotations about one of three orthogonal axes. In the implementation considered here, we take these axes to be the $`x`$-, $`y`$-, and $`z`$-axes of a cartesian coordinate system. At each collision step, one of these axes is chosen at random, and a rotation by an angle $`\pm \alpha `$ is then performed about this axis. The sign of $`\alpha `$ is chosen with equal probability. Rotations about the $`x`$-, $`y`$-, and $`z`$-axes are described by the rotation matrices

$$M_x=\left(\begin{array}{ccc}1& 0& 0\\ 0& c& s\\ 0& s& c\end{array}\right),M_y=\left(\begin{array}{ccc}c& 0& s\\ 0& 1& 0\\ s& 0& c\end{array}\right),M_z=\left(\begin{array}{ccc}c& s& 0\\ s& c& 0\\ 0& 0& 1\end{array}\right),$$
(66)
where $`c=\mathrm{cos}(\alpha )`$ and $`s=\pm \mathrm{sin}(\alpha )`$, depending on the sign of $`\alpha `$. In the following, we will refer to this collision rule as Model B. The rate of approach to thermal equilibrium for this model is almost identical to that of Model A. This can be seen in Fig. 2, which shows the angular dependence of $`\tau _R/M`$ for two values of $`\lambda /a`$, 1.15 ($``$) and 0.0361 ($`\mathrm{}`$). As in two dimensions, the relaxation rate is essentially independent of temperature.

An advantage of Model B is that the analytical calculations are comparatively simple and resemble those for the model in two dimensions. However, as will be shown in the following section, there are new finite cell size corrections which are unique to this collision rule. As will be shown, they occur because rotations are performed about one of the symmetry axes of the cell lattice.

### IV.1 Large mean free path approximation

#### IV.1.1 Shear viscosity

For large mean free path, we proceed as in Sec. III.1.1. In order to determine the shear viscosity in this regime, we need to evaluate temporal correlation functions of the type

$$A_n=\underset{ij}{}v_{ix}(0)x_{iy}(0)v_{jx}(n\tau )v_{jy}(n\tau ).$$
(67)
$`A_0`$ has the same value as in Model A. For $`n0`$, there are again both diagonal ($`j=i`$) and off-diagonal ($`ji`$) contributions to $`A_n`$. Using the definition of the rotation matrices, Eq. (66), it is easy to show the diagonal contributions to $`A_1`$ are

$$A_1^x=N(k_BT)^2\zeta _1,$$
(68)
$$A_1^y=N(k_BT)^2\zeta _1,$$
(69)
and

$$A_1^z=N(k_BT)^2(\zeta _1^2\zeta _2^2),$$
(70)
for rotations around the $`x`$, $`y`$ and $`z`$-axes, respectively, where $`\zeta _1=1/M+c(11/M)`$ and $`\zeta _2=s(11/M)`$. Averaging over the three rotation axes, it follows that the total diagonal contribution is

$$\frac{1}{3}(A_1^x+A_1^y+A_1^z)=N(k_BT)^2\zeta _B,$$
(71)
where

$$\zeta _B=(2\zeta _1+\zeta _1^2\zeta _2^2)/3.$$
(72)
The off-diagonal contributions, which come from particles $`j`$ which are in the same cell as particle $`i`$ at $`t=0`$, can be evaluated in a similar fashion. The result is

$$N(k_BT)^2(M1)\eta _B,$$
(73)
where $`\eta _B=2c(c1)/(3M^2)`$, so that

$$A_1=N(k_BT)^2[\zeta _B+(M1)\eta _B].$$
(74)
The off-diagonal contribution is three times smaller than in two dimensions ihle\_02b . Note that the leading diagonal contribution is $`O(1)`$, while that of the off-diagonal contribution is $`O(1/M)`$.

The behavior over longer time intervals can be analyzed in a similar fashion, and as for Model A, one finds

$$A_n=N(k_BT)^2[\zeta _B+(M1)\eta _B]^n$$
(75)
so that

$$\nu =\frac{k_BT\tau }{2}\left(\frac{1+\zeta _B+\eta _B}{1\zeta _B\eta _B}\right)+w_B(c,\frac{a^2}{\tau }).$$
(76)
The last term on the right hand side of Eq. (76) is a finite cell size correction. In two dimensions and for Model A, $`w_A=a^2/(12\tau )`$ ihle\_02b . As discussed in Sec. III.1.1, it occurs because the substitution $`\mathrm{\Delta }\xi _{iy}=\tau v_{iy}`$ in the first term on the sum on the right hand side of Eq. (8) is not precisely correct. In the present case, however, there are additional corrections because the rotation matrices always leave one component of the velocity unaltered. As a result, there are contributions to $`C_1`$ that have projections on $`C_0`$.

Finite cell size correction: In order to simplify the discussion of the finite cell size corrections, the following calculations are performed in the limit $`M\mathrm{}`$. In this case, the time evolution equations reduce to

$`v_{ix}(\tau )`$ $`=`$ $`v_{ix}(0)`$
$`v_{iy}(\tau )`$ $`=`$ $`cv_{iy}(0)+zsv_{iz}(0)`$ (77)
for rotations around the $`x`$-axis,

$`v_{ix}(\tau )`$ $`=`$ $`cv_{ix}(0)+zsv_{iz}(0)`$
$`v_{iy}(\tau )`$ $`=`$ $`v_{iy}(0)`$ (78)
for rotations around the $`y`$-axis, and

$`v_{ix}(\tau )`$ $`=`$ $`cv_{ix}(0)+zsv_{iy}(0)`$
$`v_{iy}(\tau )`$ $`=`$ $`cv_{iy}(0)zsv_{ix}(0)`$ (79)
for rotations around the $`z`$-axis, where as before, $`c`$ and $`s`$ are the cosine and the sine of the rotation angle $`\alpha `$. $`z=\pm 1`$ specifies the sign of $`\alpha `$.

When calculating $`C_1`$, we have to consider rotations about the three symmetry axes separately. As can be seen from Eqs. (79), rotations about the $`z`$-axis mix both the $`x`$\- and $`y`$-components of the velocity, so that the situation is similar to that considered in Sec. II B 4 of Ref. ihle\_02b . Although the same techniques can be used to evaluate $`C_1^z`$ as in Ref. ihle\_02b , we know from the results of that paper that there are no finite cell size corrections in this case.

The situation is different for rotations about the $`x`$\- and $`y`$-axes. For rotations about the $`x`$-axis, one has

$$\tau ^2C_1^x=k_BT\underset{i}{}\mathrm{\Delta }\xi _{iy}(0)\mathrm{\Delta }\xi _{iy}(\tau ),$$
(80)
so that $`\mathrm{\Delta }\xi _{iy}(0)\mathrm{\Delta }\xi _{iy}(\tau )`$ needs to be evaluated. Using the approach described in Sec. II B 4 of Ref. ihle\_02b , we have

$$\tau ^2C_1^x/Nk_BT=a_0^a𝑑y_0\underset{n,m=\mathrm{}}{\overset{\mathrm{}}{}}_{(nay_0)/\tau }^{[(n+1)ay_0]/\tau }𝑑v_y_{b_0}^{b_1}𝑑v_znmw(v_x)w(v_z),$$
(81)
where all velocities are at equal time, so that we have dropped the argument $`(0)`$. Note that the average over $`z=\pm 1`$ has already be performed. The limits on the inner integral are

$$b_0=[(m+n)ay_0v_y(1+c)\tau ]/(s\tau )$$
(82)
and

$$b_1=[(m+n+1)ay_0v_y(1+c)\tau ]/(s\tau ).$$
(83)
$`w(v_x)`$ is the Boltzmann distribution,

$$w(v_x)=\frac{1}{\sqrt{2\pi k_BT}}\mathrm{exp}\left\{\frac{v_x^2}{2k_BT}\right\}.$$
(84)
Eq. (81) looks very similar to Eqs. (18) and (41) in ihle\_02b  and can be evaluated in an analogous fashion. We therefore only sketch the main steps of the analysis, referring to ihle\_02b  for details.

The Poisson sum formula mors\_53

$$\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}g(n)=\underset{m=\mathrm{}}{\overset{\mathrm{}}{}}_{\mathrm{}}^{\mathrm{}}g(\varphi )\mathrm{e}^{2\pi im\varphi }𝑑\varphi $$
(85)
is first used twice to transform the double sum over $`m`$ and $`n`$ in Eq. (81). Partial integrations over $`v_x`$ and $`v_z`$ are then performed. The temperature independent part of the resulting expression can be determined by evaluating the $`\overline{m}=\overline{n}=0`$ contribution of the remaining sums. The final result of these calculations is

$$\tau ^2C_1^x/Nk_BT=\frac{a^2}{12}+O(k_BT).$$
(86)
For rotations about the $`y`$-axis, one has

$$\tau ^2C_1^y=k_BTc\underset{i}{}\mathrm{\Delta }\xi _{iy}(0)\mathrm{\Delta }\xi _{iy}(\tau ).$$
(87)
In this case, $`v_{iy}(\tau )=v_{iy}(0)`$, and the calculation of $`\mathrm{\Delta }\xi _{iy}(0)\mathrm{\Delta }\xi _{iy}(\tau )`$ can be performed using the methods outlined above. The final result is

$$\tau ^2C_1^y/Nk_BT=c\frac{a^2}{12}+O(k_BT).$$
(88)
Averaging over all three different rotation axes, it follows that

$$\tau ^2C_1/Nk_BT=\frac{a^2}{36}(1+c)+O(k_BT).$$
(89)
Adding this to the contribution from $`C_0`$, the final approximation for the finite cell size correction for Model B is

$$w_B(c,a^2/\tau )=\frac{a^2}{18\tau }\left(1\frac{c}{2}\right).$$
(90)
Although this result is obtained for $`M\mathrm{}`$, and neglects contributions from $`C_n`$ with $`n2`$, it reproduces the behavior of the viscosity over rotation angles between $`10^{}`$ and $`140^{}`$ and $`\lambda /a>0.5`$ with an error smaller than $`2\%`$.

For $`M\mathrm{}`$, the off-diagonal contributions to the viscosity vanish, and the kinematic viscosity has a minimum at $`\alpha =120^{}`$ for $`\lambda /a\mathrm{}`$. For this value of $`\alpha `$,

$$\nu _{min}^B=\tau k_BT\left[\frac{1}{6}+\frac{5}{72}\left(\frac{a}{\lambda }\right)^2\right].$$
(91)
This is significantly smaller than the minimum value given in Eq. (35) for Model A, but still larger than the minimum value in two dimensions, Eq. (36).

Fig. 10 contains a plot of the normalized kinematic viscosity, $`\nu /(\tau k_BT)`$, as a function of $`\alpha `$ for $`\lambda /a=1.15`$ and $`M=20`$. Data for the the kinetic ($`\times `$) and rotational ($`\mathrm{}`$) contributions, as well as the total ($``$) viscosity, are plotted and compared with the theoretical prediction, Eqs. (76) and (90). The agreement is excellent. Note, in particular, that the finite cell size contribution to the total viscosity is not negligible, particularly for large rotation angles. In Fig. 11, the normalized viscosity $`\nu /(\tau k_BT)`$ is plotted as a function of $`M`$ for $`\alpha =90^{}`$ and $`\lambda /a=1.15`$. Again, the agreement between theory and simulation is excellent. Finally, Fig. 12 shows the normalized total shear viscosity, $`\nu \tau /a^2`$, as a function of $`(\lambda /a)^2`$ for $`M=20`$ and $`\alpha =90^{}`$. Note in particular that the both the $`M`$ dependence of the viscosity as well as the size of the finite cell size correction—given by the intercept—are accurately described by theory.

#### IV.1.2 Thermal diffusivity

The kinetic part of the reduced flux for the calculation of the thermal diffusivity is given by Eq. (38), where again, $`B_nI_5^{kin}(\widehat{𝐳},0)|I_5^{kin}(\widehat{𝐳},n\tau )`$. The calculation of the thermal diffusivity simplifies considerably if we utilize relation (39) and the following relations,

$$\left(c_pT\frac{v_i^2(t)}{2}\right)v_{ix}^m=0\mathrm{for}m=1,2,\mathrm{and}3,$$
(92)
$$\left(c_pT\frac{v_i^2(t)}{2}\right)v_{ix}^4=3(k_BT)^3,$$
(93)
and

$$\left(c_pT\frac{v_i^2(t)}{2}\right)v_{ix}^2v_{iy}^2=(k_BT)^3.$$
(94)
$`B_0`$ is the same as in Model A, namely

$$B_0=\frac{5}{2}N(k_BT)^3.$$
(95)
$`B_1`$ (including off-diagonal terms) is

$$B_1=\frac{5}{2}N(k_BT)^3\left[\gamma \gamma _4+(M1)\gamma _5\right],$$
(96)
where $`\gamma `$ is given given in Eq. (55),

$$\gamma _4=[1+2(\zeta _1^2+\zeta _2^2)]/3,$$
(97)
where $`\zeta _1`$ and $`\zeta _2`$ are defined in the text following Eq. (70), and

$$\gamma _5=\frac{16}{15}\frac{(1c)^2}{M^3}.$$
(98)
The coefficients $`B_n`$ form a geometrical series, because successive rotations are uncorrelated. This can be seen by first performing an average over the rotation angle and then performing the thermal average. In particular,

$$B_n=\frac{5}{2}N(k_BT)^3\left[\gamma \gamma _4+(M1)\gamma _5\right]^n,$$
(99)
so that the thermal diffusivity is

$$D_T=\frac{k_BT\tau }{2}\left[\frac{1+\gamma \gamma _4+(M1)\gamma _5}{1\gamma \gamma _4(M1)\gamma _5}\right].$$
(100)
Note that the off-diagonal contribution is of order $`1/M^2`$; it is therefore less important than for the shear viscosity.

#### IV.1.3 Self-Diffusion Coefficient

The diffusion constant can be determined as in Sec. III.1.2 for Model A. The final result is

$$D=\frac{k_BT\tau }{2}\left(\frac{1+\gamma }{1\gamma }\right),$$
(101)
which is the same as for Model A \[see Eq. (57)\]. It is interesting to note that

$$\frac{D_T}{D}1\mathrm{for}M\mathrm{},$$
(102)
for both Model A and B as well as in two dimensions.

### IV.2 Small mean free path approximation: shear viscosity

A detailed calculation of the shear viscosity in this limit can be performed following the arguments used in Sec. III.1.2 for Model A and in Ref. ihle\_02b  for two-dimensions. However, for Model B, the following simple argument gives the same result. Consider the momentum transfer across a plane perpendicular to the $`z`$-axis. Only rotations about the $`x`$\- and $`y`$-axes produce a nonzero momentum transfer, and since the momentum transfer—and therefore the resulting viscosity—from each of these rotations is equal to that calculated two-dimensions ihle\_02b , one finds that

$$\nu _{3D}=\frac{2}{3}\nu _{2D}=\frac{a^2}{18\tau }[1\mathrm{cos}(\alpha )].$$
(103)
Note that this expression is identical to the one obtained for Model A. Data for the $`\alpha `$ dependence of the normalized viscosity, $`\nu \tau /a^2`$, at $`\lambda /a=0.0361`$ is plotted in Fig. 13. Note in particular the importance of kinetic contributions to the viscosity for small $`\alpha `$, even for this small value of $`\lambda /a`$.

## V Summary

In this paper we have presented a comprehensive analytical and numerical study of the stochastic rotation dynamics model for fluid dynamics in three dimensions for two collision rules. The first collision rule (Model A) consists of a rotation by an angle $`\alpha `$ about a randomly chosen axis. It was introduced in Refs. male\_99  and male\_00  and used in Ref. alla\_02  to study channel flow and flow about a spherical object. A new, simpler collision rule (Model B), in which collisions involve rotations by an angle $`\pm \alpha `$ about one of three orthogonal axes, was also discussed. Calculations involving this model are particularly simple, since the rotations about the individual axes are very similar to those in two dimensions. In particular, it was possible using this model to calculate the off-diagonal contributions to the thermal diffusivity; a similar calculation for Model A was prohibitively tedious. Since both models are comparable with regard to their computational efficiency, i.e. relaxation rates, range of viscosities, etc., the simplicity of Model B can have advantages in specific applications.

Discrete time Green-Kubo relations originally derived in Refs. ihle\_01  and ihle\_02a  were used to determine explicit expressions for the shear viscosity, the thermal diffusivity, and the self-diffusion constant. The kinetic, collision, and mixed contributions to the transport coefficients were analyzed individually, and no assumptions regarding molecular chaos were made. This enabled us to determine correlation induced finite cell size corrections to the shear viscosity which persist even in the limit of large mean free path. In Ref. ihle\_02b  it was shown that these corrections can, under certain circumstances, such as collisions with $`\alpha =90^{}`$ and large particle density, provide the dominant contribution to the shear viscosity in two dimensions. In three dimensions, we showed here that corrections of this type, while not entirely negligible, are rather small for Model A. However, as discussed in Sec. IV.1.1, for Model B, where collisions involve rotations about one of three previously defined orthogonal axes, there are additional finite cell size corrections which make non-negligible contributions to the viscosity for a wide range of densities and rotation angles. It is important to note that corrections of this type are only important for the shear viscosity.

It was also shown how quaternion algebra can be used to simplify calculations of kinetic contributions to the transport coefficients. In particular, the appendicies describe the calculation of the thermal diffusivity in Model A using quaternions. Finally, simulation results for the viscosity, thermal diffusivity, and the self-diffusion coefficient for range of simulation parameters were presented and compared to the analytical approximations. In all cases, agreement was excellent; furthermore, the comparisons showed that the finite cell size corrections described above are necessary in order to achieve quantitative agreement.

###### Acknowledgements.

Support from the National Science Foundation under Grant No. DMR-0083219, the donors of The Petroleum Research Fund, administered by the ACS, the Deutsche Forschungsgemeinschaft under Project No. 214283, and Sonderforschungsbereich 404 are gratefully acknowledged. We thank E. Allahyarov and G. Gompper for providing results of their viscosity measurements published in Ref. alla\_02 .

## Appendix A

The calculation of correlation functions of the reduced fluxes can be simplified by rewriting the time evolution equations for the velocities using quaternions. Two arbitrary quaternions, P  and Q , are defined by

P $``$ $`(p,𝐏)`$ (104)
Q $``$ $`(q,𝐐),`$ (105)
where {$`p`$,$`q`$} are the scalar parts and {$`𝐏`$,$`𝐐`$} the corresponding vector parts of the quaternions. If the scalar part is zero, the quaternion is an ordinary vector and is called as a “pure” quaternion. The multiplication rule of two quaternions is given by altm\_86

$$\text{}\text{}(pq𝐏.𝐐,p𝐐+q𝐏+𝐏\times 𝐐).$$
(106)
It follows that for two pure quaternions, $`\text{}(0,𝐑)`$ and $`\text{}(0,𝐒)`$,

$$\text{}\text{}\text{}=(0,|𝐑|^2𝐒).$$
(107)
Defining

$$\text{}(t)(0,𝐯(t)),$$
(108)
$$\text{}(0,𝐮_𝝃),$$
(109)
and

$$\text{}^r(0,𝐯^𝐫)\text{}(0)\text{},$$
(110)
The time evolution equation for the velocities, Eq. (16), can be written as

$$\text{}(\tau )=\text{}\text{}^r\text{}^{}+\text{}.$$
(111)
where

$$\text{}=(\mathrm{cos}(\alpha /2),\widehat{𝐑}\mathrm{sin}(\alpha /2)).$$
(112)
The first term in Eq. (111) corresponds to the rotation of the relative velocity vector around the random axis $`\widehat{𝐑}`$. Using the multiplication rule given in Eq. (106), it is easy to see that Eq. (111) is equivalent to Eq. (16). Similarly, using Eq. (107) it can be shown that

$$(\text{}^3(\tau ))_z=v^2(\tau )v_z(\tau ).$$
(113)
Dropping the index $`i`$, $`B_1`$ given by Eq. (41) can be written as

$$\frac{B_1}{N}=\underset{B_1^{}}{\underset{}{\frac{1}{4}v^2v^2(\tau )v_z(\tau )v_z}}\underset{B_1^{\prime \prime }}{\underset{}{\frac{c_pT}{2}v^2(\tau )v_z(\tau )v_z}},$$
(114)
or by using Eq. (113), as

$$\frac{B_1}{N}=\frac{1}{4}(\text{}^3(\tau ))_zv_z(v_x^2+v_y^2+v_z^2)\frac{c_pT}{2}(\text{}^3(\tau ))_zv_z.$$
(115)
Using the multiplication rule for quaternions, and the fact that $`\text{}\text{}^{}=1`$, it can be shown that

$`\text{}^3(\tau )=`$ A $`(\text{}^r)^3\text{}^{}+\text{}^2\text{}\text{}^r\text{}^{}+\text{}\text{}^r\text{}^{}\text{}\text{}\text{}^r\text{}^{}+\text{}\text{}(\text{}^r)^2\text{}^{}`$ (116)
$`+`$ $`\text{}(\text{}^r)^2\text{}^{}\text{}+\text{}^3+\text{}\text{}^r\text{}^{}\text{}^2+\text{}\text{}\text{}^r\text{}^{}\text{}.`$ (117)
Simplifying terms and using energy conservation,

$$\underset{\alpha }{}[v_\alpha ^r(\tau )]^2[v_\alpha ^r]^2=0,$$
(118)
one obtains

$`B_1^{}`$ $`=`$ $`{\displaystyle \frac{1}{4}}(v_x^2+v_y^2+v_z^2+2u_{𝝃x}(v_x(\tau )v_x)+2u_{𝝃y}(v_y(\tau )v_y)+2u_{𝝃z}(v_z(\tau )v_z))(v_x^2+v_y^2+v_z^2)v_z(\tau )v_z`$ (119)
$`=`$ $`{\displaystyle \frac{(k_BT)^3}{12}}\left\{35(1+2c)+{\displaystyle \frac{2(1c)}{M}}\left[3116c+{\displaystyle \frac{20}{M}}(2c1)\right]+{\displaystyle \frac{576(1c)^2}{5M^3}}\right\},`$ (120)
and

$`B_1^{\prime \prime }`$ $`=`$ $`{\displaystyle \frac{c_pT}{2}}(v_x^2+v_y^2+v_z^2+2u_{𝝃x}(v_x(\tau )v_x)+2u_{𝝃y}(v_y(\tau )v_y)+2u_{𝝃z}(v_z(\tau )v_z))v_z(\tau )v_z`$ (121)
$`=`$ $`{\displaystyle \frac{5(k_BT)^3}{12}}\left[5(1+2c)+{\displaystyle \frac{10}{M}}(1c){\displaystyle \frac{16}{5M^2}}(1c)^2(1{\displaystyle \frac{4}{M}})\right],`$ (122)
which then yields Eq. (42) when substituted into Eq. (114).

## Appendix B

In the limit $`M\mathrm{}`$, $`\text{}0`$, and Eq. (111) can be written as

$$\text{}(\tau )=\text{}\text{}\text{}^{},$$
(123)
where we have dropped the superscript “r”, so that $`\text{}\text{}(0)`$. The cube of $`\text{}(\tau )`$ is then simply

$$\text{}^3(\tau )=\text{}\text{}^3\text{}^{},$$
(124)
where

$$\text{}^3=(0,|𝐯|^2𝐯).$$
(125)
This means that $`\text{}^3(\tau )`$ is the rotation of the vector $`|𝐯|^2𝐯`$ around a random axis $`\widehat{𝐑}`$. Eqs. (124) and (125) can be used to evaluate the second term in Eq. (114), namely

$$E_1\frac{2B_1^{\prime \prime }}{c_pT}=v^2(\tau )v_z(\tau )v_z=(\text{}\text{}^3\text{}^{})_zv_z,$$
(126)
which can be shown to equal

$$E_1=5(k_BT)^2\left[\frac{2\mathrm{cos}(\alpha )+1}{3}\right].$$
(127)
Similarly, for $`t=2\tau `$,

$$\text{}(2\tau )=\text{}^{}\text{}(\tau )\text{}^{},$$
(128)
where prime denotes a different random vector then in Eq. (112). Using energy conservation and the commutator

$$[\text{}^{},\text{}]=(0,2\mathrm{sin}(\alpha /2)\widehat{𝐑^{}}\times 𝐯),$$
(129)
$`\text{}^3(2\tau )`$ can be written as

$`\text{}^3(2\tau )`$ $`=`$ $`|𝐯(2\tau )|^2\text{}(2\tau )`$ (130)
$`=`$ $`|𝐯(\tau )|^2\text{}^{}\text{}(\tau )\text{}^{}`$ (131)
$`=`$ $`|𝐯(\tau )|^2(\text{}\text{}^{}+[\text{}^{},\text{}])\text{}^{}`$ (132)
$`=`$ $`|𝐯(\tau )|^2\text{}|𝐯(\tau )|^2(0,2\mathrm{sin}{\displaystyle \frac{\alpha }{2}}\widehat{𝐑^{}}\times 𝐯)\text{}^{},`$ (133)
so that

$$(\text{}^3(2\tau ))_z=v^2(\tau )v_z(\tau )\left[\frac{2\mathrm{cos}(\alpha )+1}{3}\right].$$
(134)
Since

$$E_2v^2(2\tau )v_z(2\tau )v_z=(\text{}^3(2\tau ))_zv_z,$$
(135)
one gets finally,

$$E_2=\left[\frac{2\mathrm{cos}(\alpha )+1}{3}\right]E_1=5(k_BT)^2\left[\frac{2\mathrm{cos}(\alpha )+1}{3}\right]^2.$$
(136)
so that the terms $`B_n^{\prime \prime }`$ form a geometric series. It can also be shown that the $`B_n^{}`$ are terms in a geometric series, with the same angular dependence. The difference of these two terms is therefore also a geometric series.