J Chem Phys. 2004 Sep 01;121(9):4266-75. doi: 10.1063/1.1778159.

Na-montmorillonite hydrates under ethane rich reservoirs: NPzzT and muPzzT simulations.

The Journal of chemical physics

G Odriozola, J F Aguilar, J López-Lemus

PMID: 15332974 DOI: 10.1063/1.1778159

Abstract

Na-montmorillonite hydrates in presence of ethane molecules are studied by means of hybrid Monte Carlo simulations in the NP(zz)T and muP(zz)T ensembles. The NP(zz)T ensemble allows us to study the interlaminar distance as a function of water and ethane content. These data show clear plateaus for lower ethane contents and mainly for water contents consistent with the formation of a single water layer. In addition, from this ensemble the structure for some of these interlaminar compositions were analyzed. For systems containing few ethane molecules and water enough to complete a single layer, it was observed that ethane mainly situates close to the interlayer midplane and adopts a nearly parallel arrangement to the clay surface. On the other hand, the muP(zz)T ensemble allows us to determine the interlaminar distance and water-ethane content for any specific reservoir. Here, some important findings are the following: the partial exchange of water by ethane molecules that enhances for decreasing the water vapor pressure; the obtention of a practically constant interlaminar space distance as a function of the water vapor pressure; the conservation of ion solvation shells; the enhancement of the water-ethane exchange for burial conditions; and finally, the incapability for a dehydrated clay mineral to swell in a dry and rich ethane atmosphere.

(c) 2004 American Institute of Physics

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• Journal Article