Grand canonical monte carlo simulation study of water adsorption in silicalite at 300 K

The Journal of Physical Chemistry. B
J Puibasset, Roland J-M Pellenq

Abstract

This molecular simulation work focuses on the adsorption of water in a priori hydrophobic silicalite-1, a microporous ordered silica. The water-water interactions are described with the SPC model, while water-silica interactions are calculated in the framework of the PN-TrAZ model. The water adsorption isotherm at 300 K, the configurational energies, and the isosteric heat of adsorption are calculated by the grand canonical Monte Carlo (GCMC) simulation method. The thermodynamic integration scheme allows one to calculate the grand potential along the adsorption isotherm. The adsorption results are compared with experiments, showing only qualitative agreement. Indeed, the simulations do not reproduce the expected hydrophobicity of silicalite (Eroshenko, V.; Regis, R.-C.; Soulard, M.; Patarin, J. C. R. Phys. 2002, 3, 111). This indicates that common models used to describe confined polar molecules are far from being operative. In this work, it is shown, on the basis of periodic ab initio calculations, that confined water molecules in silicalite have a dipole value roughly 10% smaller than that in the bulk liquid phase, indicating that the environment felt by a confined water molecule in silicalite pores is not equivalent to that ...Continue Reading

References

Aug 17, 2001·Journal of the American Chemical Society·V EroshenkoJ Patarin
Jul 5, 2002·Physical Review Letters·Christophe BicharaRoland J-M Pellenq
Mar 11, 2004·The European Physical Journal. E, Soft Matter·J Puibasset, R J-M Pellenq
Nov 18, 2004·Journal of Computational Chemistry·F Martin, H Zipse
Dec 27, 2005·The Journal of Physical Chemistry. B·Nicolas DesbiensIsabelle Demachy
Nov 18, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·François-Xavier CoudertAnne Boutin
Nov 23, 2006·Physical Chemistry Chemical Physics : PCCP·Angela Di LellaAlain H Fuchs
May 1, 2005·Journal of Chemical Theory and Computation·Matthieu Fleys, Robert W Thompson

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Citations

Dec 5, 2013·Chemical Reviews·Marc Pera-Titus
Jul 9, 2009·Journal of the American Chemical Society·Shikha Nangia, Barbara J Garrison
Mar 25, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·M Göktuğ Ahunbay
Oct 7, 2009·Proceedings of the National Academy of Sciences of the United States of America·Roland J-M PellenqFranz-Josef Ulm
Feb 12, 2014·The Journal of Chemical Physics·Mohammad Javad Abdolhosseini QomiRoland J-M Pellenq
Aug 18, 2012·The Journal of Chemical Physics·Patrick A BonnaudRoland J-M Pellenq
Feb 18, 2014·The Journal of Chemical Physics·Matías H FactorovichDamián A Scherlis
Sep 30, 2014·Chemical Reviews·Nicholas C BurtchKrista S Walton
Nov 28, 2014·Physical Chemistry Chemical Physics : PCCP·Dongshuai HouPeng Zhang
Aug 6, 2016·Proceedings. Mathematical, Physical, and Engineering Sciences·Robert SinkoSinan Keten
Jan 14, 2012·Journal of the American Chemical Society·Hegoi ManzanoRoland J-M Pellenq
Jun 28, 2012·Langmuir : the ACS Journal of Surfaces and Colloids·P A BonnaudK J Van Vliet
Mar 19, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Julian E SantanderScott M Auerbach
Jan 13, 2017·Physical Chemistry Chemical Physics : PCCP·Konstantin S Smirnov
Mar 11, 2017·The Journal of Physical Chemistry. a·Yamila A Perez SirkinDamián A Scherlis
Mar 15, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P A BonnaudR J-M Pellenq
Mar 15, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Konstantin S Smirnov, Daniel Bougeard
Feb 13, 2018·Proceedings. Mathematical, Physical, and Engineering Sciences·Robert SinkoSinan Keten
Sep 19, 2019·Angewandte Chemie·Brandon C BukowskiJeffrey Greeley
Aug 17, 2018·The Journal of Chemical Physics·Vadhana VaradarajanK G Ayappa
Aug 29, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·L NarasimhanPhilippe Brunet
Feb 8, 2011·Journal of the American Chemical Society·Mostafa YoussefBilge Yildiz

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