Comparison of the static and dynamic properties of a semiflexible polymer using lattice Boltzmann and Brownian-dynamics simulations.
The aim of this paper is to compare results from lattice Boltzmann and Brownian-dynamics simulations of linear chain molecules. We have systematically varied the parameters that may affect the accuracy of the lattice Boltzmann simulations including grid resolution, temperature, polymer mass, and fluid viscosity. The effects of the periodic boundary conditions are minimized by an analytic correction for the different long-range interactions in periodic and unbounded systems. Lattice Boltzmann results for the diffusion coefficient and Rouse mode relaxation times were found to be insensitive to temperature, which suggests that effects of hydrodynamic retardation are small. By increasing the resolution of the lattice Boltzmann grid with respect to the polymer size, convergent results for the diffusion coefficient and relaxation times were obtained; these results agree with Brownian dynamics to within 1%-2%.
Ladd
Anthony J C
AJ
Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611-6005, USA.
Kekre
Rahul
R
Butler
Jason E
JE
D000465:Algorithms; D003198:Computer Simulation; D004058:Diffusion; D055119:Elastic Modulus; D008956:Models, Chemical; D008968:Molecular Conformation; D011108:Polymers / Q000737:chemistry*; D012212:Rheology / Q000379:methods*
D011108:Polymers