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@article{Ewen:2022:10.1063/5.0088127,
author = {Ewen, J and Maffioli, L and Smith, E and Daivis, P and Dini, D and Todd, B},
doi = {10.1063/5.0088127},
journal = {The Journal of Chemical Physics},
pages = {1--11},
title = {Slip and stress from low strain-rate nonequilibrium molecular dynamics: The transient-time correlation function technique},
url = {http://dx.doi.org/10.1063/5.0088127},
volume = {156},
year = {2022}
}
TY - JOUR
AB - 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.
AU - Ewen,J
AU - Maffioli,L
AU - Smith,E
AU - Daivis,P
AU - Dini,D
AU - Todd,B
DO - 10.1063/5.0088127
EP - 11
PY - 2022///
SN - 0021-9606
SP - 1
TI - Slip and stress from low strain-rate nonequilibrium molecular dynamics: The transient-time correlation function technique
T2 - The Journal of Chemical Physics
UR - http://dx.doi.org/10.1063/5.0088127
UR - https://aip.scitation.org/doi/10.1063/5.0088127
UR - http://hdl.handle.net/10044/1/96882
VL - 156
ER -