Anisotropic bead models for molecular hydrodynamics

摘要

Some qualitative effects of slip hydrodynamic boundary conditions can be incorporated into bead models by replacing the scalar friction constant of a bead with a friction tensor. Translational and rotational diffusion coefficients are calculated analytically and exactly for polygons, analytically but approximately for spherical shells, and numerically by the method of Bloomfield and de la Torre. The calculated diffusion constants of benzene agree with experiment; such agreement isnotpossible using scalar friction constants. Some comments are made about the transition from overall slip to stick hydrodynamic behavior when tensor friction constants are used.