钙基蒙脱石水合物稳定性的计算机模拟研究
Stability of Ca-montmorillonite hydrates: A computer simulation study
摘要：
采用经典的模拟方法研究了钙基蒙脱石水合物的层间结构、溶胀曲线和稳定性。为此，对NPzzT$和MuPzzT集合进行地面采样，并给出埋藏条件。对于地平面条件，具有15.0 A基底间距的双层水合物是相对蒸气压（p/po）在0.6-1.0范围内的主要状态。对于p/po=1.0，还发现在17.9埃的层间距离上计数的三重水合物是稳定的。对于低蒸气压，该系统可以产生较少水合但仍具有13.5 A的双层状态或甚至具有12.2 A的层间距离的单层水合物。这取决于所建立的初始条件。另一方面，埋藏条件的影响是双向的。结果发现，它增强脱水的所有蒸汽压，除了饱和，其中溶胀是促进。
英文摘要：
Classic simulations are used to study interlayer structure, swelling curves, and stability of Ca-montmorillonite hydrates. For this purpose, NPzzT$ and MuPzzT ensembles are sampled for ground level and given burial conditions. For ground level conditions, a double layer hydrate having 15.0 A of basal spacing is the predominant state for relative vapor pressures (p/po) ranging in 0.6-1.0. A triple hydrate counting on 17.9 A of interlaminar distance was also found stable for p/po=1.0. For low vapor pressures, the system may produce a less hydrated but still double layer state with 13.5 A or even a single layer hydrate with 12.2 A of interlaminar distance. This depends on the established initial conditions. On the other hand, the effect of burial conditions is two sided. It was found that it enhances dehydration for all vapor pressures except for saturation, where swelling is promoted.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
