Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

Equilibrium molecular dynamics is often used in conjunction with a Green–Kubo integral of the pressure tensor autocorrelation function to compute the shear viscosity of fluids. This approach is computationally expensive and is subject to a large amount of variability because the plateau region of th...

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Veröffentlicht in:	Journal of chemical theory and computation 2015-08, Vol.11 (8), p.3537-3546
Hauptverfasser:	Zhang, Yong, Otani, Akihito, Maginn, Edward J
Format:	Artikel
Sprache:	eng
Schlagworte:	Computation Integrals Mathematical analysis Molecular dynamics Running Shear viscosity Standard deviation Trajectories
Online-Zugang:	Volltext
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