Publikationsdatum:
2014-02-05
Beschreibung:
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. E52, 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. E85, 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 stress 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.
Print ISSN:
0021-9606
Digitale ISSN:
1089-7690
Thema:
Chemie und Pharmazie
,
Physik
