Hybrid Particle-Continuum Simulations Coupling Brownian Dynamics and Local Dynamic Density Functional Theory

TL;DR

This paper introduces a multiscale hybrid simulation method that combines Brownian dynamics and local density functional theory, allowing particles to adaptively switch resolution for efficient modeling of soft matter systems.

Contribution

It develops an adaptive coupling scheme enabling particles to switch between particle and field representations dynamically based on system geometry.

Findings

Successfully models interfacial broadening in polymer blends

Validates hybrid scheme against pure Brownian and local dynamics

Demonstrates efficient multiscale simulation capabilities

Abstract

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.