Title of article
Calculation of excess free energy from the averaged effective acceptance ratio for the Lennard-Jones fluid and the inverse twelve fluid
Author/Authors
Do Hong، نويسنده , , Seung and Shik Jhon، نويسنده , , Mu، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
4
From page
79
To page
82
Abstract
The method of calculating the excess Helmholtz free energy from the averaged effective acceptance ratio is applied to the Lennard-Jones fluid and the inverse twelve fluid. The excess entropy is calculated directly from the average of the effective acceptance ratio through the Metropolis Monte Carlo simulation. This method does not need any reference system. This method is easy to implement. This method is an efficient method for calculating the free energy. The results of this method were satisfactory compared with other methods. This method can be applied directly to molecular dynamics simulation.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1781373
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