Combining Molecular Dynamics with Lattice-Boltzmann: A Hybrid Method for the Simulation of (Charged) Colloidal Systems

TL;DR

This paper introduces a hybrid simulation method combining molecular dynamics and lattice-Boltzmann techniques to effectively model charged colloidal systems, capturing hydrodynamics and electrostatic interactions.

Contribution

The paper develops and applies a novel hybrid MD-LB method for simulating colloids, including charged systems, with detailed coupling and fluctuation modeling.

Findings

Accurate measurement of Stokes friction for colloids in LB fluid

Observation of long-time tails in velocity autocorrelations

Estimation of macroion effective charge from counterion dynamics

Abstract

We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the hydrodynamic mass and momentum transport through the solvent. The colloidal particles are propagated via MD and they are coupled to the LB fluid by viscous forces. With respect to the LB fluid, the colloids are represented by uniformly distributed points on a sphere. Each such point (with a velocity V(r) at any off-lattice position r is interacting with the neighboring eight LB nodes by a frictional force F=\xi_0(V(r)-u(r)) with \xi_0 being a friction force and u(r) being the velocity of the fluid at the position r. Thermal fluctuations are introduced in the framework of fluctuating hydrodynamics. This coupling scheme has been proposed recently for polymer systems by Ahlrichs and D"unweg [J. Chem. Phys. 111, 8225 (1999)]. We investigate several properties of a single colloidal particle in a LB fluid, namely the effective Stokes friction and long time tails in the autocorrelation functions for the translational and rotational velocity. Moreover, a charged colloidal system is considered consisting of a macroion, counterions and coions that are coupled to a LB fluid. We study the behavior of the ions in a constant electric field. In particular, an estimate of the effective charge of the macroion is yielded from the number of counterions that move with the macroion in the direction of the electric field.