Efficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation

TitleEfficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation
Publication TypeJournal Article
Year of Publication2000
AuthorsG Arya, EJ Maginn, and H-C Chang
JournalThe Journal of Chemical Physics
Volume113
Start Page2079
Issue6
Pagination2079 - 2087
Date Published08/2000
Abstract

A technique to determine shear viscosity of Newtonian fluids using molecular dynamics simulation is presented. This technique requires thermostated simulation box and decaying coarse-grain Gaussian velocity profile. The method requires short simulation time as compared to the existing MD methods. Parallel flow of the Newtonian fluids in one direction is analyzed considering velocity profile in two-dimensional Cartesian coordinates. Periodic boundary conditions with the localized velocity profile allow computations in a periodic box with least phonon feedback because of periodicity.

DOI10.1063/1.482019
Short TitleThe Journal of Chemical Physics