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  4. Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems
 
research article

Controlling the Long-Range Corrections in Atomistic Monte Carlo Simulations of Two-Phase Systems

Goujon, Florent
•
Ghoufi, Aziz
•
Malfreyt, Patrice
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2015
Journal of Chemical Theory and Computation

The long-range correction to the surface tension can amount to up to 55% of the calculated value of the surface tension for cutoffs in the range of 2.1-6.4 sigma. The calculation of the long-range corrections to the surface tension and to the configurational energy in two-phase systems remains an active area of research. In this work, we compare the long-range corrections methods proposed by Guo and Lu (J. Chem. Phys. 1997, 106, 3688-3695) and Janecek (J. Phys. Chem. B 2006, 110, 6264-6269) for the calculation of the surface tension and of the coexisting densities in Monte Carlo simulations of the truncated Lennard-Jones potential and the truncated and shifted Lennard-Jones potential models. These methods require an estimate of the long-range correction at each step in the Monte Carlo simulation. We apply the full version of the Guo and Lu method, which involves the calculation of a double integral that contains a series of density differences, and we compare these results with the simplified version of the method which is routinely used in two-phase simulations. We conclude that the cutoff dependencies of the surface tension and coexisting densities are identical for the full versions of Guo and Lu and Janecek methods. We show that it is possible to avoid applying the long-range correction at every step by using the truncated Lennard-Jones potential with a cutoff r(c) >= 5.5 sigma. The long-range correction can then be applied at the end of the simulation. The limiting factor in the accurate calculation of this final correction is an accurate estimate of the coexisting densities. Link-cell simulations performed using a cutoff r(c) = 5.5 sigma require twice as much computing time as those with a more typical cutoff of r(c) = 3.0 sigma. The application of the Janecek correction increases the running time of the simulation by less than 10%, and it can be profitably applied with the shorter cutoff.

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Type
research article
DOI
10.1021/acs.jctc.5b00377
Web of Science ID

WOS:000362921700007

Author(s)
Goujon, Florent
Ghoufi, Aziz
Malfreyt, Patrice
Tildesley, Dominic J.  
Date Issued

2015

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

11

Issue

10

Start page

4573

End page

4585

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC-GE  
Available on Infoscience
December 2, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/121183
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