TITLE

Absolute entropy and free energy of fluids using the hypothetical scanning method. II. Transition probabilities from canonical Monte Carlo simulations of partial systems

AUTHOR(S)
White, Ronald P.; Meirovitch, Hagai
PUB. DATE
December 2003
SOURCE
Journal of Chemical Physics;12/15/2003, Vol. 119 Issue 23, p12096
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A variant of the hypothetical scanning (HS) method for calculating the absolute entropy and free energy of fluids is developed, as applied to systems of Lennard-Jones atoms (liquid argon). As in the preceding paper (Paper I), a probability P[sub i] approximating the Boltzmann probability of system configuration i, is calculated with a reconstruction procedure based on adding the atoms gradually to an initially empty volume, where they are placed in their positions at i; in this process the volume is divided into cubic cells, which are visited layer-by-layer, line-by-line. At each step a transition probability (TP) is calculated and the product of all the TPs leads to P[sub i]. At step k, k-1 cells have already been treated, where among them N[sub k] are occupied by an atom. A canonical metropolis Monte Carlo (MC) simulation is carried out over a portion of the still unvisited (future) volume thus providing an approximate representation of the N-N[sub k] as yet untreated (future) atoms. The TP of target cell k is determined from the number of visits of future atoms to this cell during the simulation. This MC version of HS, called HSMC, is based on a relatively small number of efficiency parameters; their number does not grow and their values are not changed as the number of the treated future atoms is increased (i.e., as the approximation improves); therefore, implementing HSMC for a relatively large number of future atoms (up to 40 in this study) is straightforward. Indeed, excellent results have been obtained for the free energy and the entropy. © 2003 American Institute of Physics.
ACCESSION #
11567952

 

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