• 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