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Abstract
We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as zeolites and metal–organic frameworks. Conventional MC is discussed and compared to advanced techniques such as reactive MC, configurational-bias Monte Carlo and continuous fractional MC. The latter technique overcomes the problem of low insertion probabilities in open systems. Other modern methods are (hyper-)parallel tempering, Wang–Landau sampling and nested sampling. Details on the techniques and acceptance rules as well as to what systems these techniques can be applied are provided. We highlight consistency tests to help validate and debug MC codes.
Acknowledgements
The authors thank T.J.H. Vlugt for comments on the manuscript and detailed discussions on CBMC, coupled–decoupled CBMC and CFMC and Steven Nielsen for very helpful discussions regarding nested sampling. This material is supported by the Netherlands Research Council for Chemical Sciences (NWO/CW) through a VIDI grant (David Dubbeldam) and the National Science Foundation CAREER Award 0969261 and PECASE Award ARO W911-10-0079 (Krista S. Walton).