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    A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC
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    † Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
    ‡ Process & Energy Department, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands
    *E-mail: [email protected]
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2014, 10, 3, 942–952
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    https://doi.org/10.1021/ct4009766
    Published February 3, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    Two state-of-the-art simulation methods for computing adsorption properties in porous materials like zeolites and metal–organic frameworks are compared: the configurational bias Monte Carlo (CBMC) method and the recently proposed continuous fractional component Monte Carlo (CFCMC) method. We show that CFCMC is a very significant improvement over CBMC, and we can recommend it as our preferred method of choice. It is faster, more reliable, and (in contrast to CBMC) provides insight on whether or not the results are properly equilibrated. We also show that it is possible to combine the methods in a new CB/CFCMC hybrid method and derive the acceptance rules. This method achieves even higher insertion acceptance ratios.

    Copyright © 2014 American Chemical Society

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    Supporting Information

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    We derived the acceptance rules for CB/CFCMC and present the validation data. This includes single component and mixtures isotherms for alkanes in Fe2(BDP)3 and tables with the vapor–liquid coexistence densities for Lennard–Jones chains and octane computed in Gibbs ensemble. Details on the λ histograms for xylenes in MTW and plots for the biasing factors of small gases in MgMOF-74 and alkanes in Fe2(BDP)3 and a general description on the use of grids for calculating the energies are also included. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2014, 10, 3, 942–952
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ct4009766
    Published February 3, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

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