Comment on "Relationship between McQuarrie and Helfand equations for the determination of shear viscosity from equilibrium molecular dynamics"
نویسنده
چکیده
In a recent paper, Chialvo, Cummings and Evans Phys. for the calculation of shear viscosities in molecular dynamics simulations. We point out that their analysis does not correspond to the simulation algorithm they actually use, that the system-size dependence they derive and the extrapolation procedure they propose are incorrect, and that they have established no relation between their analysis and the shear viscosity. Our own analysis explains the simulation results in terms of the artiicial way that periodic box boundary crossings are handled. We nd no support for a link between the McQuarrie formula and any valid statistical mechanical expression for the shear viscosity.
منابع مشابه
Comment on "Use of the McQuarrie equation for the computation of shear viscosity via equilibrium molecular dynamics"
In a recent paper, Chialvo and Debenedetti Phys. for the calculation of shear viscosities in molecular dynamics simulations. We point out an error in the discussion of origin independence in this paper, and show that the prescriptions set out in it are not related to the shear viscosity.
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ورودعنوان ژورنال:
- Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics
دوره 50 4 شماره
صفحات -
تاریخ انتشار 1994