Long range correction for wall-fluid interaction in molecular dynamic simulations
Author(s)He, Gang; Hadjiconstantinou, Nicolas G.
A new method is proposed for correctly modeling the long range interaction between a fluid and a bounding wall in atomistic simulations. This method incorporates the molecular structure of the solid substrate while allowing for a finite interaction cutoff by making a proper estimation of long range correction for the fluid-wall interaction. The method is then applied to a molecular dynamic simulation of a spreading droplet. Conparison to simulations using several other previously used methods shows that the long range correction can be significant in some circumstances.
High Performance Computation for Engineered Systems (HPCES);
wall-fluid interaction, long range correction, molecular dynamic simulation, spreading droplet