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The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics

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Bordat,  P.
MPI for Polymer Research, Max Planck Society;

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Müller-Plathe,  Florian
MPI for Polymer Research, Max Planck Society;

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Bordat, P., & Müller-Plathe, F. (2002). The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics. Journal of Chemical Physics, 116(8), 3362-3369.


Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-6681-3
Abstract
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.