Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material

The Journal of Chemical Physics
Caroline Desgranges, Jerome Delhommelle

Abstract

We propose to apply expanded Wang-Landau simulations to study the adsorption of atomic and molecular fluids in porous materials. This approach relies on a uniform sampling of the number of atoms and molecules adsorbed. The method consists in determining a high-accuracy estimate of the grand-canonical partition function for the adsorbed fluids. Then, using the formalism of statistical mechanics, we calculate absolute and excess thermodynamic properties relevant to adsorption processes. In this paper, we examine the adsorption of argon and carbon dioxide in the isoreticular metal-organic framework (IRMOF-1). We assess the reliability of the method by showing that the predicted adsorption isotherms and isosteric heats are in excellent agreement with simulation results obtained from grand-canonical Monte Carlo simulations. We also show that the proposed method is very efficient since a single expanded Wang-Landau simulation run at a given temperature provides the whole adsorption isotherm. Moreover, this approach provides a direct access to a wide range of thermodynamic properties, such as, e.g., the excess Gibbs free energy and the excess entropy of adsorption.

References

Dec 12, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·F Wang, D P Landau
Jun 21, 2002·Nature·Mark E Davis
Jan 7, 2003·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·M Scott ShellAthanassios Z Panagiotopoulos
Jun 13, 2003·Nature·Omar M YaghiJaheon Kim
Oct 2, 2003·Chemical Society Reviews·Stuart L James
Apr 29, 2004·Angewandte Chemie·Susumu KitagawaShin-ichiro Noro
Apr 20, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Tina DürenRandall Q Snurr
Jul 20, 2005·Angewandte Chemie·Jesse L C Rowsell, Omar M Yaghi
Aug 27, 2005·Science·Jesse L C RowsellOmar M Yaghi
Oct 4, 2005·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Chenggang Zhou, R N Bhatt
Dec 22, 2005·Journal of the American Chemical Society·Andrew R Millward, Omar M Yaghi
Feb 14, 2006·The Journal of Chemical Physics·Charlles R A Abreu, Fernando A Escobedo
Mar 16, 2006·Journal of the American Chemical Society·Antek G Wong-FoyOmar M Yaghi
Mar 18, 2006·The Journal of Chemical Physics·Fernando A Escobedo, Charlles R A Abreu
May 12, 2006·The Journal of Physical Chemistry. B·Houston FrostRandall Q Snurr
Jun 14, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Jianwen Jiang, Stanley I Sandler
Jul 21, 2006·The Journal of Physical Chemistry. B·Qingyuan Yang, Chongli Zhong
Jul 21, 2006·The Journal of Physical Chemistry. B·Giovanni GarberoglioJ Karl Johnson
Jan 11, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Ravichandar BabaraoStanley I Sandler
Oct 24, 2007·The Journal of Chemical Physics·Georg Ganzenmüller, Philip J Camp
Nov 13, 2007·The Journal of Chemical Physics·Fernando A Escobedo, Francisco J Martínez-Veracoechea
Dec 25, 2007·Journal of the American Chemical Society·Krista S WaltonRandall Q Snurr
Feb 20, 2008·The Journal of Chemical Physics·Jutta Luettmer-StrathmannKurt Binder
Jul 25, 2008·Journal of the American Chemical Society·David DubbeldamRandall Q Snurr
Dec 3, 2008·The Journal of Chemical Physics·Fernando A Escobedo, Francisco J Martinez-Veracoechea
Apr 23, 2009·Chemical Society Reviews·Tina DürenRandall Q Snurr
Jun 6, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·David FarrussengRandall Q Snurr
Jul 2, 2009·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Mar 9, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Ruichang XiongJames P Lewis
May 21, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A MalakisT Papakonstantinou
Jun 8, 2010·Physical Chemistry Chemical Physics : PCCP·Selvarengan ParanthamanAlain H Fuchs

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Citations

Nov 18, 2015·Journal of Chemical Theory and Computation·Caroline Desgranges, Jerome Delhommelle
Jul 28, 2015·Journal of the American Chemical Society·Nicolas Höft, Jürgen Horbach
May 27, 2016·The Journal of Physical Chemistry. B·Caroline DesgrangesJerome Delhommelle
Nov 23, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·C DesgrangesJ Delhommelle
Sep 3, 2017·The Journal of Chemical Physics·Nicolas HöftBeatriz Seoane
Aug 24, 2018·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Dec 3, 2016·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Aug 3, 2018·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Dec 18, 2016·The Journal of Chemical Physics·Caroline Desgranges, Jerome Delhommelle
Jun 18, 2021·Physical Review. E·Caroline Desgranges, Jerome Delhommelle
Nov 2, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Caroline Desgranges, Jerome Delhommelle
Oct 9, 2018·Journal of Chemical Theory and Computation·Matthew WitmanBerend Smit
Dec 4, 2020·The Journal of Physical Chemistry. B·Caroline Desgranges, Jerome Delhommelle

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