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Continuous fractional component Monte Carlo simulations of high-density adsorption in metal–organic frameworks

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journal contribution
posted on 2015-10-08, 14:32 authored by Benjamin J. Sikora, Yamil J. Colón, Randall Q. Snurr

The continuous fractional component Monte Carlo method, which was designed to overcome difficulties with insertions and deletions of molecules, is modified to include configurational bias Monte Carlo methods and is further extended to binary systems. The modified method is shown to correctly predict adsorption of Ar in silicalite, Xe and Kr in HKUST-1, and enantiomers in a homochiral metal–organic framework. The modified method is also found to be approximately an order of magnitude more efficient in inserting and deleting molecules than traditional configurational bias grand canonical Monte Carlo simulations in dense systems.