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Monte Carlo molecular simulation of the hydration of Na–montmorillonite at reservoir conditions

J. Chem. Phys. 120, 939 (2004); doi:10.1063/1.1631440

Issue Date: 8 January 2004

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L. de Pablo
Instituto de Geología, Universidad Nacional Autónoma de México, 04510 México, D. F. Mexico

M. L. Chávez
Facultad de Química, Universidad Nacional Autónoma de México, 04510 México, D. F. Mexico

A. K. Sum and J. J. de Pablo
Department of Chemical Engineering, University of Wisconsin–Madison, Madison, Wisconsin 53706
The hydration of Na-saturated Wyoming-type montmorillonite is investigated by Monte Carlo simulations at constant stress in the NPzzT ensemble and at constant chemical potential in the µVT ensemble, at the sedimentary basin temperature of 353 K and pressure of 625 bar, equivalent to 2–4 km depth. The simulations use procedures established in Chávez-Páez et al. [J. Chem. Phys. 114, 1405 (2001)]. At these conditions, simulations predict a single stable form of 1,2-water layer Na–montmorillonite, containing 164.38 mg/g or 53.37 molecules/layer of adsorbed water and having a spacing of 12.72 Å. The corresponding density is 0.32 g/ml. Sodium ions are coordinated with six molecules of water separated 2.30–2.33 Å. Water molecules are closer to the central interlayer plane and the spacing is larger than that at 300 K and 1 bar. The interlayer configuration consists of two symmetrical layers of oriented water molecules 1.038 Å from the central plane, with the hydrogen atoms in two outermost layers, 3.826 Å apart, and the sodium ions on the central plane located between the water layers. The interlayer configuration can be considered to be a stable two-layer intermediate between the one- and two-layer hydrates. Our simulations do not predict formation of other hydrates of Na–montmorillonite at 353 K and 615 bar. ©2004 American Institute of Physics.
History: Received 20 June 2003; accepted 8 October 2003
Permalink: http://link.aip.org/link/?JCPSA6/120/939/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2004

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ISSN:
0021-9606 (print)   1089-7690 (online)
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