Analysis of the lattice kinetic Monte Carlo method in systems with external fields.

Abstract

The lattice kinetic Monte Carlo (LKMC) method is studied in the context of Brownian particles subjected to drift forces, here principally represented by external fluid flow. LKMC rate expressions for particle hopping are derived that satisfy detailed balance at equilibrium while also providing correct dynamical trajectories in advective-diffusive situations. Error analyses are performed for systems in which collections of particles undergo Brownian motion while also being advected by plug and parabolic flows. We demonstrate how the flow intensity, and its associated drift force, as well as its gradient, each impact the accuracy of the method in relation to reference analytical solutions and Brownian dynamics simulations. Finally, we show how a non-uniform grid that everywhere retains full microscopic detail may be employed to increase the computational efficiency of lattice kinetic Monte Carlo simulations of particles subjected to drift forces arising from the presence of external fields.

DOI: 10.1063/1.4972052

Cite this paper

@article{Lee2016AnalysisOT, title={Analysis of the lattice kinetic Monte Carlo method in systems with external fields.}, author={Young ki Lee and Talid Sinno}, journal={The Journal of chemical physics}, year={2016}, volume={145 23}, pages={234104} }