Long range correction for wall-fluid interaction in molecular dynamic simulations
Name
HPCES010.pdf
Size
119.6 KB
Format
Adobe PDF
Checksum (MD5)
2462aa5daa63496a4284ea8f38b3fb26
Author(s)
He, Gang
Hadjiconstantinou, Nicolas G.
Date Issued
January 2004
Series/Report no.
High Performance Computation for Engineered Systems (HPCES);
Abstract
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.
Subjects
wall-fluid interaction
long range correction
molecular dynamic simulation
spreading droplet
Persistent DSpace Link
