Abstract
A nonequilibrium molecular dynamics method is presented for the study of free-molecule, rarefied gas flows in complex geometries. Simulation results for a system of N rigid spheres in a rarefied gas are given, including particle friction tensor and force autocorrelation function. For single spheres, simulation results are shown to agree with known analytical results. For a two-sphere system, computational results are presented that indicate the two-sphere friction tensor is nonsymmetric, as opposed to the symmetric behavior in continuum and near continuum fluids. The nonsymmetric behavior can be traced to geometric shielding effects and leads to an effective attractive force between two spheres in free-molecule flows. It is possible to use the nonequilibrium molecular dynamics method given here to determine the many-sphere friction behavior for combined use in Langevin dynamics. Such a procedure, in principle, could allow for a rigorous, long-term dynamical analysis of particles in complex fluid systems.
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