Long-range interactions in Monte Carlo simulation of confined water

Jorge, M and Seaton, N A (2002) Long-range interactions in Monte Carlo simulation of confined water. Molecular Physics, 100 (13). pp. 2017-2023. ISSN 0026-8976 (https://doi.org/10.1080/00268970110099585)

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Abstract

We investigate methods for the treatment of long-range interactions in the context of grand canonical Monte Carlo (GCMC) simulations of water adsorption in slit-shaped activated carbon pores. Several approaches, ranging from the simple minimum image convention to the more complex two-dimensional Ewald summations, are implemented and compared with respect to accuracy and speed of computation. The performance of some of these methods in GCMC is found to be significantly different from that in molecular dynamics applications. Of all the methods studied, one proposed by Heyes and van Swol was the most promising, providing the best balance between accuracy and speed. In our application, it was shown to be about 2 times faster than the fastest of the two-dimensional Ewald methods. We expect this conclusion to apply in general to systems that are periodic in two dimensions and finite in the third.

ORCID iDs

Jorge, M ORCID logoORCID: https://orcid.org/0000-0003-3009-4725 and Seaton, N A;
  • Item type:Article
    ID code:42546
    Dates:
    Date
    Event
    July 2002
    Published
    Notes:This is an Accepted Manuscript of an article published in Molecular Physics An International Journal at the Interface Between Chemistry and Physics in 2002, available online: http://www.tandfonline.com/10.1080/00268970110099585.
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 13:48
    Last modified:11 Nov 2024 10:19
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42546
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