NDLI: Molecular simulations of water in hydrophobic microporous solids

Content Provider	Springer Nature Link
Author	Pellenq, Roland J. M. Roussel, Thomas Puibasset, Joël
Copyright Year	2008
Abstract	This work reports Grand Canonical Monte-Carlo molecular simulation (GCMC) results of water adsorption in a priori hydrophobic microporous solids such as silicalite, a purely siliceous zeolite (Øpore∼5 Å) and C-Y, a pure carbon replica of zeolite Y (Øpore∼1 nm). At a first step, in both cases, the water-water interactions are described with the SPC model (calibrated for bulk liquid water) while water-substrate interactions are calculated within the framework of the PN-TrAZ model. This adsorbate-zeolite potential decomposes into short range (repulsive, inductive and dispersive) interaction terms with transferable parameters plus, in the case of silicalite, an electrostatic interaction term based on SPC partial charges for water and ab initio charges for silicalite. With such a standard approach, we found that water fills the microporous volume in both materials at pressure value well below P 0; hence does not show a strong hydrophobic behaviour at variance with reference experiments (V. Eroshenko et al. in C. R. Phys. 3:111, 2002). This indicates that common models used to describe confined polar molecules are far from being operative. We show on the basis of periodic ab initio calculations that confined water molecules in silicate have a dipole value ∼10% smaller than that in the 3D liquid phase indicating that the environment felt by a confined water molecule in silicalite pores is not equivalent to that in the bulk liquid. This implies that classical simulations of polar molecules in ultra confining environment should rely on polarizable potentials (K.S. Smirnov, D. Bougeard in Chem. Phys. 292:53, 2003) if one wishes to capture the underlying physics. Reducing the SPC water dipole moment by 5% in GCMC calculations does allow reproducing experimental data.
Starting Page	733
Ending Page	742
Page Count	10
File Format	PDF
ISSN	09295607
Journal	Adsorption
Volume Number	14
Issue Number	4-5
e-ISSN	15728757
Language	English
Publisher	Springer US
Publisher Date	2008-06-20
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Grand canonical Monte-Carlo Ab initio periodic calculations Water Adsorption Silicalite Zeolite carbon replica Engineering Thermodynamics, Transport Phenomena Surfaces and Interfaces, Thin Films Industrial Chemistry/Chemical Engineering
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering Surfaces and Interfaces

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