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Title: The method of planes pressure tensor for a spherical subvolume

Various formulas for the local pressure tensor based on a spherical subvolume of radius, R, are considered. An extension of the Method of Planes (MOP) formula of Todd et al. [Phys. Rev. E 52, 1627 (1995)] for a spherical geometry is derived using the recently proposed Control Volume formulation [E. R. Smith, D. M. Heyes, D. Dini, and T. A. Zaki, Phys. Rev. E 85, 056705 (2012)]. The MOP formula for the purely radial component of the pressure tensor is shown to be mathematically identical to the Radial Irving-Kirkwood formula. Novel offdiagonal elements which are important for momentum conservation emerge naturally from this treatment. The local pressure tensor formulas for a plane are shown to be the large radius limits of those for spherical surfaces. The radial-dependence of the pressure tensor computed by Molecular Dynamics simulation is reported for virtual spheres in a model bulk liquid where the sphere is positioned randomly or whose center is also that of a molecule in the liquid. The probability distributions of angles relating to pairs of atoms which cross the surface of the sphere, and the center of the sphere, are presented as a function of R. The variance in the shear stressmore » calculated from the spherical Volume Averaging method is shown to converge slowly to the limiting values with increasing radius, and to be a strong function of the number of molecules in the simulation cell.« less
Authors:
; ; ;  [1]
  1. Department of Mechanical Engineering, Imperial College London, Exhibition Road, South Kensington, London SW7 2AZ (United Kingdom)
Publication Date:
OSTI Identifier:
22255162
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CONTROL; LIMITING VALUES; LIQUIDS; MOLECULAR DYNAMICS METHOD; PROBABILITY; SHEAR; SIMULATION; STRESSES; SURFACES; TENSORS