Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations.

Abstract

We develop a meshless discretization scheme for particle-field Brownian dynamics simulations. The density is assigned on the particle level using a weighting kernel with finite support. The system's free energy density is derived from an equation of state (EoS) and includes a square gradient term. The numerical stability of the scheme is evaluated in terms of reproducing the thermodynamics (equilibrium density and compressibility) and dynamics (diffusion coefficient) of homogeneous samples. Using a reduced description to simplify our analysis, we find that numerical stability depends strictly on reduced reference compressibility, kernel range, time step in relation to the friction factor, and reduced external pressure, the latter being relevant under isobaric conditions. Appropriate parametrization yields precise thermodynamics, further improved through a simple renormalization protocol. The dynamics can be restored exactly through a trivial manipulation of the time step and friction coefficient. A semiempirical formula for the upper bound on the time step is derived, which takes into account variations in compressibility, friction factor, and kernel range. We test the scheme on realistic mesoscopic models of fluids, involving both simple (Helfand) and more sophisticated (Sanchez-Lacombe) equations of state.