Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Calculation of the Free Energy from the Average of the Modified Effective cceptance Ratio for the Two-Center-Lennard-Jones Liquid

  • Published : 1999.07.20
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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.

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References

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