Monte Carlo simulations of Wyoming sodium montmorillonite hydrates

被引:165
作者
Chávez-Páez, M
Van Workum, K
de Pablo, L
de Pablo, JJ
机构
[1] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA
[2] Univ Nacl Autonoma Mexico, Inst Geol, Mexico City 04510, DF, Mexico
关键词
D O I
10.1063/1.1322639
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Monte Carlo simulations have been used to predict the interlayer basal separations of sodium-saturated Wyoming clays at constant stress (NPzzT ensemble) and at constant chemical potential (mu VT ensemble). These simulations use the Ewald summation technique to incorporate long-range Coulombic interactions in the calculation of the total potential energy and the pressure tensor. A comparison is made between the use of one, two, and three sheets of clay. It is shown that, for small separations, at least two separate clay sheets must be used to avoid system-size effects. The stable interlamellar separations are determined by combining results from isostress-isothermal and grand canonical simulations. It is shown that, consistent with experiments, at the temperature and pressure studied here, the cations in the interlayer are hydrated, except at the smallest basal separations. (C) 2001 American Institute of Physics.
引用
收藏
页码:1405 / 1413
页数:9
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