Evaluation of Pressure Tensor in ConstantVolume Simulations of Hard and Soft Convex Bodies.pdfVIP

Evaluation of Pressure Tensor in Constant-Volume Simulations of Hard and Soft Convex Bodies Michael P. Allen Department of Physics and Centre for Scientific Computing 6 University of Warwick, Coventry CV4 7AL, UK 0 0 A method for calculating the pressure tensor in constant-volume Monte Carlo simulations of con- 2 vex bodies is presented. In contrast to other approaches, the method requires only an isotropic r scaling of the simulation box, and the counting of simple geometric quantities characterizing over- a lapping pairs. Non-sphericity presents no special difficulties. The result is expressed as a sum of pairwise contributions, and can therefore be used to compute pressure tensor profiles in a conven- M tional way. 1 PACS numbers: 05.10.Ln, 05.20.Jj, 61.20.Ja ] h c I. INTRODUCTION ponents for such systems, and hence the surface e tension, may be calculated by a simple extension m of the standard approach of counting overlaps pro- - The purpose of this brief paper is to explain in t duced by an isotropic volume scaling. In fact, this a detail a procedure to calculate the pressure tensor method has already been used to determine the t in constant-volume computer simulations of hard s