A comparison of the static and dynamic properties of a semi-flexible polymer using lattice-Boltzmann and Brownian dynamics simulations

摘要

The aim of this paper is to compare results from lattice-Boltzmann andBrownian dynamics simulations of linear chain molecules. We have systematicallyvaried the parameters that may affect the accuracy of the lattice-Boltzmannsimulations, including grid resolution, temperature, polymer mass, and fluidviscosity. The effects of the periodic boundary conditions are minimized by ananalytic correction for the different long-range interactions in periodic andunbounded systems. Lattice-Boltzmann results for the diffusion coefficient andRouse mode relaxation times were found to be insensitive to temperature, whichsuggests that effects of hydrodynamic retardation are small. By increasing theresolution of the lattice-Boltzmann grid with respect to the polymer size,convergent results for the diffusion coefficient and relaxation times wereobtained; these results agree with Brownian dynamics to within 1--2%.