Determining the shear viscosity of model liquids from molecular dynamics simulations

Berk Hess

OnderzoeksoutputAcademicpeer review

502 Citaten (Scopus)
1325 Downloads (Pure)

Samenvatting

Several methods are available for calculating shear viscosities of liquids from molecular dynamics simulations. There are equilibrium methods based on pressure or momentum fluctuations and several nonequilibrium methods. For the nonequilibrium method using a periodic shear flow, all relevant quantities, including the accuracy, can be estimated before performing the simulation. We compared the applicability, accuracy and efficiency of this method with two equilibrium methods and another nonequilibrium method, using simulations of a Lennard-Jones fluid and the SPC and SPC/E [(extended) simple point charge] water models. 

Originele taal-2English
Pagina's (van-tot)209-217
Aantal pagina's9
TijdschriftJournal of Chemical Physics
Volume116
Nummer van het tijdschrift1
DOI's
StatusPublished - 1-jan-2002

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