Slip and stress from low strain-rate nonequilibrium molecular dynamics: The transient-time correlation function technique
File(s)5.0088127.pdf (4.91 MB)
Published version
OA Location
Author(s)
Type
Journal Article
Abstract
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using nonequilibrium molecular dynamics simulations, we then apply the TTCF formalism to the computation of the shear stress and the slip velocity for atomistic fluids at realistic low shear rates, in systems under constant pressure and constant volume. We show that, compared to direct averaging of multiple trajectories, the TTCF method dramatically improves the accuracy of the results at low shear rates and that it is suitable to investigate the tribology and rheology of atomistically detailed confined fluids at realistic flow rates.
Date Issued
2022-05-10
Date Acceptance
2022-04-18
Citation
The Journal of Chemical Physics, 2022, 156 (18), pp.1-11
ISSN
0021-9606
Publisher
American Institute of Physics
Start Page
1
End Page
11
Journal / Book Title
The Journal of Chemical Physics
Volume
156
Issue
18
Copyright Statement
© 2022 Author(s).
Sponsor
Royal Society
Royal Academy Of Engineering
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://aip.scitation.org/doi/10.1063/5.0088127
Grant Number
IES\R3\170233
RF\201920\19\269
EP/N025954/1
Subjects
cond-mat.soft
cond-mat.soft
cond-mat.mes-hall
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status
Published
Date Publish Online
2022-04-18