Thermodynamic scaling Monte Carlo study of the liquid-gas transition in the square-well fluid

Journal of Chemical Physics

Volumn 108, Issue 3, 1998, Pages 1115-1122

  Brilliantov, Nikolai V ^a,b   Valleau, John P ^a  

^a UNIVERSITY OF TORONTO   (Canada)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001581533     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475473     Document Type: Article

References (32)

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25. In principle, one could cover the whole density range of interest in a single Monte Carlo run, but to speed the computations, the initial density interval can be divided into subintervals (Ref. 4). Indeed, due to the diffusive nature of MC sampling, the computation time necessary to cover some density interval grows eventually as the square of the interval length. Therefore, the time required to cover two large density intervals in two different runs is only two times larger then the time required for one interval, while performing a single run covering the doubled interval would require four times the computation time. However, it is not reasonable to use many very small density intervals, since every density "seam," where these intervals must be matched together, introduces some extra errors into the resulting values of the relative excess free energies.
26. Generally, one can use different grids in calculations of the sampling function and of the relative excess free energy (Ref. 4). In the present study we use the same grid for both calculations.
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