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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 28294.0, MPI für Polymerforschung / MPI Polymerforschung
The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics
Authors:Bordat, P.; Müller-Plathe, Florian
Language:English
Date of Publication (YYYY-MM-DD):2002-02-22
Title of Journal:Journal of Chemical Physics
Journal Abbrev.:J. Chem. Phys
Volume:116
Issue / Number:8
Start Page:3362
End Page:3369
Review Status:No review
Audience:Not Specified
Abstract / Description:The reverse nonequilibrium molecular dynamics [F. Muller- Plathe, Phys. Rev. E 49, 359 (1999)] presented for the calculation of the shear viscosity of Lennard-Jones liquids has been extended to atomistic models of molecular liquids. The method is improved to overcome the problems due to the detailed molecular models. The new technique is besides a test with a Lennard-Jones fluid, applied on different realistic systems: liquid nitrogen, water, and hexane, in order to cover a large range of interactions and systems/architectures. We show that all the advantages of the method itemized previously are still valid, and that it has a very good efficiency and accuracy making it very competitive. (C) 2002 American Institute of Physics.
Comment of the Author/Creator:Date: 2002, FEB 22
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
Identifiers:ISI:000173853600023 [ID No:1]
ISSN:0021-9606 [ID No:2]
LOCALID:P-02-16
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