Published May 15, 1992 | Version v1
Journal article

Monte Carlo calculation of chemical potential for the Stockmayer fluid

  • 1. Richard B. Wetherhill Laboratory of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States)
  • 2. Lilly Hall of Life Sciences, Purdue University, West Lafayette, Indiana, 47907 (United States)

Description

The chemical potential of the Stockmayer fluid is computed by the canonical ensemble Monte Carlo methods of Widom, Bennett, and Han. Both spherical cutoff and metallic Ewald sum techniques are employed. For the states studied it is found that the Ewald sum provides little improvement over the simpler spherical cutoff, that Bennett's and Han's methods produce essentially the same results, and that for certain states Widom's method is less accurate than Bennett's or Han's. The accuracy of the chemical potential calculated via the three methods was verified with Adams' version of the grand canonical ensemble Monte Carlo method

Additional details

Publishing Information

Journal Title
Journal of Chemical Physics
Journal Volume
96
Journal Issue
10
Journal Page Range
p. 7867-7868.
ISSN
0021-9606
CODEN
JCPSA6

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
24003262
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
ACCURACY; CANONICAL DIMENSION; DIPOLES; FLUIDS; MONTE CARLO METHOD; THERMODYNAMIC PROPERTIES
Descriptors DEC
CALCULATION METHODS; MULTIPOLES; PHYSICAL PROPERTIES; SCALE DIMENSION