title: A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC.
abstract: 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.
authors.affiliation: Van't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098 XH Amsterdam, The Netherlands.
authors.forename: Ariana
authors.initials: A
authors.lastname: Torres-Knoop
authors.affiliation: Process & Energy Department, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
authors.forename: Sayee Prasaad
authors.initials: SP
authors.lastname: Balaji
authors.affiliation: Process & Energy Department, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.
authors.forename: Thijs J H
authors.initials: TJ
authors.lastname: Vlugt
authors.affiliation: Van't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098 XH Amsterdam, The Netherlands.
authors.forename: David
authors.initials: D
authors.lastname: Dubbeldam