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A reaction volume bias Monte Carlo trial for sampling chemisorption in confinement

Sharlin, Samiha et al.
arXiv (All) · Papers
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chemical-physics
Molecular modeling of chemisorption with Monte Carlo requires the development of new trial moves to efficiently sample complex fluids such as water in Bronsted acid zeolites. Here, we develop a reaction volume bias (RxVB) Monte Carlo trial for modeling chemisorption by combining identity-switch and
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