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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 20, Number 7
BKCSDE 20(7)
July 20, 1999 

 
Title
Calculation of the Free Energy from the Average of the Modified Effective Acceptance Ratio for the Two-Center-Lennard-Jones Liguid
Author
Seung Do Hong
Keywords
Abstract
The method of calculating the excess Helmholtz free energy from the averaged effective acceptance ratio for the Lennard-Jones fluid and the inverse twelve fluid has been slightly modified and applied to the two-center-Lennard-Jones liquid. The excess Helmholtz free energy is calculated directly from the average of the modified effective acceptance ratio through a single Metropolis Monte Carlo simulation. Therefore this method does not need any reference system. The results of the present method were satisfactory compared with those of the perturbation theories and the overlap ratio method.
Page
815 - 818
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