Shear flow in the two-body Boltzmann gas. II. Small and large γ expansion of the shear viscosity

In two and three dimensions, the relaxation time Boltzmann equation can be solved analytically for the distribution function for a system of two hard particles subject to isothermal shear. The previous solutions of Morriss, and Ladd and Hoover are shown to be formally equivalent. The integral representation for the average of each of the elements of the pressure tensor in the steady state is obtained for both sllod and dolls tensor equations of motion. Rigorous equations are derived which relate the viscosity and the normal stress differences in these two methods. We obtain asymptotic expansions for each element of the pressure tensor for both small and large. For high shear rates, the viscosity is found to vanish as ^–2 log in both two and three dimensions.     

Hard-sphere heat conductivity via nonequilibrium molecular dynamics

We use an Evans-Gillan driving forceF ^d, together with isokinetic and isoenergetic constraint forcesF ^c, to drive steady heat currents in periodic systems of 4 and 32 hard spheres. The additional driving and constraint forces produce curved trajectories as well as additional streaming and collisional contributions to the momentum and energy fluxes. Here we develop an analytic treatment of the collisions so that the simulation becomes approximately ten times faster than our previous numerical treatment. At low field strengths, for less than 0.4, where is the hard-sphere diameter, the 32-sphere conductivity is consistent with Alder, Gass, and Wainwright's 108-sphere value. At higher field strengths the conductivity varies roughly as ^1/2, in parallel with the logarithmic dependence found previously for three hard disks.     

Equilibrium molecular dynamics simulation of shear viscosity of two-dimensional complex (dusty) plasmas

Shear viscosity is examined throughout the entire range of strongly coupled states of two-dimensional complex (dusty) plasma liquids (CDPLs). We have employed equilibrium molecular dynamics (EMD) simulation to compute the shear viscosity coefficients of CDPLs. In the strongly coupled liquid region, the values of valid viscosity coefficient can be estimated only in order of magnitude. The variations in the valid viscosity coefficients with screening strength (κ) and Coulomb coupling strengths (Γ) are observed. A systematic dependence of shear viscosity on κ is observed for an intermediate and higher Γ. The investigations showed that the position of the minimum viscosity coefficient shifts towards higher Γ as κ increases. The computational results for the entire range of liquid states of the strongly coupled dusty plasma obtained using the shear autocorrelation functions are in good agreement with the available simulation results and experimental data. It is shown that new simulations extended the range of plasma states (Γ, κ) used in our earlier simulation results for the existence of a finite minimum possible viscosity coefficient and it is also dependent on plasma states.     

On the Boltzmann equation for the Lorentz gas

We consider the Boltzmann-Grad limit for the Lorentz, or wind-tree, model. We prove that if is a fixed configuration of scatterer centers belonging to a set of full measure with respect to the Poisson distribution with parameter >0, then the evolution of an initial a.c. particle density tends in the Boltzmann-Grad limit to the solution of the Boltzmann equation for the model. As an intermediate step we prove that the process of the free path lengths and impact parameters induced by the Lebesgue measure on a small region tends to a limiting independent process.     

Canonical ensemble and nonequilibrium states by molecular dynamics

We present a new technique to simulate the contact of a molecular dynamics system with a thermal wall. A canonical ensemble is obtained, and its statistical and thermodynamic fluctuations are studied. The values of the specific heat found by simulation agree with the experimental data. By means of thermal walls at different temperatures, thermal gradients are obtained. The values of the thermal conductivity are consistent with the experimental data.This work was supported in part by the Commissariat à l'Énergie Atomique (France).     

Transient time correlation function calculation of the viscosity of a molecular fluid at low shear rates: a comparison of stress tensors

Shear viscosity of n-decane was computed using the molecular stress transient time correlation function (TTCF) formalism for the wide range of shear rates from 1.7 × 10¹⁰ s^?1 to 2.13 × 10⁴ s^?1. In earlier work calculations were presented for the shear viscosity of n-decane using the atomic stress formalism of the TTCF method (G. Pan and C. McCabe, J. Chem. Phys. 125(19), 4527 (2006)) in which we were able to close the gap between the lowest shear rates accessible by direct nonequilibrium molecular dynamics (NEMD) simulations and the highest shear rates possible in experimental studies. Here it is shown that the application of the molecular stress approach within the TTCF formalism, as an alternative to the atomic stress method, significantly reduces the number of NEMD trajectories necessary to obtain the shear viscosity.     

Homogeneous periodic heat flow via nonequilibrium molecular dynamics

Two nonequilibrium methods for simulating homogeneous periodic heat flow are applied to 108 three-dimensional soft spheres in both the fluid and face-centered cubic solid phases. Both nonequilibrium methods use irreversible thermodynamics to express heat conductivity in terms of the work required to generate heat flow. The Evans-Gillan method, derived from Green-Kubo theory, correctly reproduces Ashurst's heat conductivities. An approach based on Gauss' principle of least constraint, in which the heat flow is constrained to a fixed value, fails this test. Heat flow is an inhomogeneous, nonlinear function of particle velocities and coordinates. Thus, Gauss' principle cannot be relied upon for treating inhomogeneous nonlinear nonholonomic constraints.Work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract #W-7405-Eng-48. Work performed at U.C. Davis-Livermore with the support of the Army Research Office and the Air Force Office of Scientific Research.     

Order and fluctuations in nonequilibrium molecular dynamics simulations of two-dimensional fluids

Finite systems of hard disks placed in a temperature gradient and in an external constant field have been studied, simulating a fluid heated from below. We used the methods of nonequilibrium molecular dynamics. The goal was to observe the onset of convection in the fluid. Systems of more than 5000 particles have been considered and the choice of parameters has been made in order to have a Rayleigh number larger than the critical one calculated from the hydrodynamic equations. The appearance of rolls and the large fluctuations in the velocity field are the main features of these simulations.     

基于量子修正的石墨烯纳米带热导率分子动力学表征方法

本文提出了基于量子修正的非平衡态分子动力学模型,可用于石墨烯纳米带热导率的表征.利用该模型对不同温度下,不同手性及宽度的石墨烯纳米带热导率进行了研究,结果发现:相较于经典分子动力学模型给出的热导率随温度升高而单调下降的结论,在低于Debye温度的情况下,量子修正模型的计算结果出现了反常现象.本文研究还发现,石墨烯纳米带的热导率呈现出明显的边缘效应及尺度效应:锯齿型石墨烯纳米带的热导率明显高于扶手椅型石墨烯纳米带;全温段的热导率及热导率在低温段随温度变化的斜率均随宽度的增加而增大.最后,文章用Boltzmann声子散射理论对低温段的温度效应及尺度效应进行了阐释,其理论分析结果说明文章所建模型适合在全温段范围内对不同宽度和不同手性的热导率进行精确计算,可为石墨烯纳米带在传热散热领域的应用提供理论计算和分析依据.     

Correlation dimension of the sheared hard-disk Lorentz gas

The correlation dimension for the isokinetic Lorentz gas is calculated for hard disks using nonequilibrium molecular dynamics simulation. The trajectories are confined to a strange attractor embedded in a four-dimensional phase space—the additional degree of freedom having not been included properly until this work. This degree of freedom accounts for the explicit time dependence of the system (as quantified by the moving periodic cells under shear) and is significant because the collisions tend to synchronize with the periodic change of symmetry of the lattice at high shear rates.     

Molecular dynamics calculations of shear viscosity time-correlation functions for hard spheres

The time-correlation function for shear viscosity is evaluated for hard spheres at volumes of 1.6 and 3 times the close-packed volume by a Monte Carlomolecular dynamics technique. At both densities, the kinetic part of the timecorrelation function is consistent, within its rather large statistical uncertainty, with the long-timet ^–3/2 tail predicted by the mode-coupling theory. However, at the higher density, the time-correlation function is dominated by the cross and potential terms out to 25 mean free times, whereas the mode-coupling theory predicts that these are asymptotically negligible compared to the kinetic part. The total time-correlation function decays roughly ast ^–3/2, with much larger than the mode-coupling value, similar to the recent observations by Evans in his nonequilibrium simulations of argon and methane. The exact value of the exponent is, however, not very precisely determined. By analogy with the case of the velocity autocorrelation function, for which results are also presented at these densities, it is argued that it is quite possible that at high density the asymptotic behavior is not established until times substantially longer than those attainable in the present work. At the lower density, the cross and potential terms are of the same magnitude as the kinetic part, and all are consistent with the mode-coupling predictions within the relatively large statistical uncertainties.Work performed under the auspices of U.S. Department of Energy.     

基于混合液晶分子动力学模拟比较液晶分子旋转黏度大小

提高液晶波前校正器的响应速度是增加液晶自适应光学系统校正带宽的关键, 而研究设计低旋转黏度的液晶分子是提高液晶波前校正器响应速度的根本方法. 利用原子水平上的分子动力学方法获得了目标分子的液相、向列相以及近晶相, 给出了理论计算液晶分子序参数以及旋转黏度的方法. 与此同时, 结合实验方法, 提出利用混合液晶分子动力学模拟来比较液晶分子旋转黏度的大小, 通过多次模拟、多起始点数据处理最大限度消除了因边界尺寸效应带来的数据波动, 最后给出了两种高性能液晶分子的具体比较结果. 这种分子动力学模拟方法能够探查分子结构细微差别对液晶相态以及旋转黏度的影响, 为设计低旋转黏度的液晶分子提供了理论支持, 必将为快速响应液晶材料的设计提供帮助.     

Heat conductivity of three periodic Hard Disks via nonequilibrium molecular dynamics

We use a driving field, of the type first suggested by Evans, to generate a steady heat current in the simplest possible system, a two-dimensional periodic fluid of three hard disks. Hard-disk motion equations can be conveniently derived from repulsive constant-force or linear-force potentials by considering the infinitely repulsive limit of these potentials. We show that the isoenergetic and isokinetic forms of the nonequilibrium equations of motion generate steady-state heat conductivities differing by terms of order 1/N, whereN is the number of particles. The resulting conductivities appear to vary as the logarithm of the driving field strength. Even at low fields, the three-body periodic-system results lie well below Enskog's infinite-system prediction.     

The shear viscosity of hard-sphere fluid via non-equilibrium molecular dynamics

The periodic boundary condition was generalized to maintain the stationary Couette flow. The shear viscosity and its shear-rate dependence were calculated from the temperature increase and the pressure tensor beyond the solid-fluid transition point.     

A modified equation of state for Xe at high pressures by molecular dynamics simulation

The exact equation of state （EOS） for the fission gas Xe is necessary for the accurate prediction of the fission gas behavior in uranium dioxide nuclear fuel, However, the comparison with the experimental data indicates that the applicable pressure ranges of existing EOS for Xe published in the literature cannot cover the overpressure of the rim fission gas bubble at the typical UO2 fuel pellet rim structure. Based on the interatomic potential of Xe, the pressure-volume-temperature data are calculated by the molecular dynamics （MD） simulation. The results indicate that the data of MD simulation with Ross and McMahan＇s potential [M. Ross and A. K. McMahan 1980 Phys. Rev. B 21 1658] are in good agreement with the experimental data. A preferable EOS for Xe is proposed based on the MD simulation. The comparison with the MD simulation data shows that the proposed EOS can be applied at pressures up to 550 MPa and 3 GPa and temperatures 900 K and 1373 K respectively. The applicable pressure range of this EOS is wider than those of the other existing EOS for Xe published in the literature.     

Surface-driven instability and enhanced relaxation in the dynamics of a nonequilibrium interface

We determine the stability of a nonequilibrium interface between two coexisting solid phases in the presence of a weak external field. Starting at the coarsegrained (Cahn-Hilliard) level, we use the method of matched asymptotics to derive the macroscopic interfacial dynamics. We then show that the external field leads to an instability due to flux along the interface, in contrast with the more common Mullins-Sekerka type instability, which involves fluxes normal to the interface. We also find that the external field produces an important modification of the Gibbs-Thomson relation. With these results, we perform the linear stability analysis for an approximately flat interface. If the field is tangent to the interface, the modification of the Gibbs-Thomson relation is important and the interface is stabilized. If the field is normal to the interface, the surface flux is important, and the effect can be stabilizing or destabilizing, but the orientational dependence is opposite what would be obtained if the Mullins-Sekerka instability dominates. Numerical simulations are performed to study the effect of the surface current and are in agreement with our analytical results.     

The runaway effect in a Lorentz gas

The Lorentz gas of charged particles in a constant and uniform electric field is studied. The gas flows through the medium of immobile, randomly distributed scatterers. Particles with velocity v suffer collisions with frequency proportional to ¦v¦ ⁿ . Forn < 0 runaway of the gas is forced by the field: the mean velocity of the flow increases without bounds. By a simple physical argument an integral relation is established between the probability of collisionless motion and the velocity distribution. It is then shown that whenn < –1 a fraction of particles moves as if the scattering centers were absent. The detailed discussion of this uncollided runaway is presented. Some qualitative features of the velocity distribution are illustrated on rigorous solutions in one dimension.     

Thermal transport property of Ge34 and d-Ge investigated by molecular dynamics and the Slack’s equation

In this study,we evaluate the values of lattice thermal conductivity κ L of type II Ge clathrate (Ge 34) and diamond phase Ge crystal (d-Ge) with the equilibrium molecular dynamics (EMD) method and the Slack's equation.The key parameters of the Slack's equation are derived from the thermodynamic properties obtained from the lattice dynamics (LD) calculations.The empirical Tersoff's potential is used in both EMD and LD simulations.The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values.The predictions of the Slack's equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge.In a temperature range of 200-1000 K,the κ L value of d-Ge is about several times larger than that of Ge 34.     

Calculations of thermal conductivity of complex (dusty) plasmas using homogenous nonequilibrium molecular simulations

The heat conductivity of three-dimensional Yukawa dusty plasma liquids (YDPLs) has been investigated by employing a homogenous nonequilibrium molecular dynamics (HNEMD) technique at a low normalized force field strength (F*). The obtained results for plasma heat conductivity with suitable normalizations are measured over a wide range of various plasma states of the Coulomb coupling (Γ) and screening length (κ) in a canonical ensemble (NVT). The calculations for lattice correlations (Ψ) show that our YDPLs system remains in a nonideal strongly coupled regime for a complete range of Γ. It has been shown that the presented Yukawa system obeys a simple analytical temperature demonstration of λ₀ with a normalized Einstein frequency. The employed HNEMD algorithm is found to have a more efficient method than that of different earlier numerical methods and it gives more satisfactory results for lower to intermediate Γ with small system sizes at low F*. The obtained simulation results at nearly equilibrium F* (=?0.002) are in reasonable agreement with different earlier numerical results and with the present reference set of data showed deviations within less than ±15% for most of the present data points and generally underpredicted the λ₀ by 2–22%, depending on (Γ, κ).