Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics.

Abstract

The thermostats in molecular dynamics (MD) simulations of highly confined channel flow may have significant influences on the fidelity of transport phenomena. In this study, we exploit non-equilibrium MD simulations to generate Couette flows with different combinations of thermostat algorithms and strategies. We provide a comprehensive analysis on the… (More)
DOI: 10.1063/1.4792202

Topics

Cite this paper

@article{Yong2013ThermostatsAT, title={Thermostats and thermostat strategies for molecular dynamics simulations of nanofluidics.}, author={Xin Yong and Lucy Zhang}, journal={The Journal of chemical physics}, year={2013}, volume={138 8}, pages={084503} }