Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: the information and the noise
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Accepted version
Author(s)
Heyes, DM
Dini, D
Smith, ER
Type
Journal Article
Abstract
The shear viscosity, η, of model liquids and solids is investigated within the framework of the viscuit and Fluctuation Theorem (FT) probability distribution function (PDF) theories, following Heyes et al. [J. Chem. Phys. 152, 194504 (2020)] using equilibrium molecular dynamics (MD) simulations on Lennard-Jones and Weeks–Chandler–Andersen model systems. The viscosity can be obtained in equilibrium MD simulation from the first moment of the viscuit PDF, which is shown for finite simulation lengths to give a less noisy plateau region than the Green–Kubo method. Two other formulas for the shear viscosity in terms of the viscuit and PDF analysis are also derived. A separation of the time-dependent average negative and positive viscuits extrapolated from the noise dominated region to zero time provides another route to η. The third method involves the relative number of positive and negative viscuits and their PDF standard deviations on the two sides for an equilibrium system. For the FT and finite shear rates, accurate analytic expressions for the relative number of positive to negative block average shear stresses is derived assuming a shifted Gaussian PDF, which is shown to agree well with non-equilibrium molecular dynamics simulations. A similar treatment of the positive and negative block average contributions to the viscosity is also shown to match the simulation data very well.
Date Issued
2021-02-21
Date Acceptance
2021-01-19
Citation
Journal of Chemical Physics, 2021, 154 (7)
ISSN
0021-9606
Publisher
American Institute of Physics
Journal / Book Title
Journal of Chemical Physics
Volume
154
Issue
7
Copyright Statement
© 2021 Author(s). Published under license by AIP Publishing. . This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics and may be found at https://aip.scitation.org/doi/10.1063/5.0040106
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000630521500003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Grant Number
EP/N025954/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Publication Status
Published
Article Number
ARTN 074503
Date Publish Online
2021-02-17