富乙烷储层下钠基蒙脱石水合物的NPzzT和MuPzzT模拟
Na-montmorillonite hydrates under ethane rich reservoirs: NPzzT and MuPzzT simulations
摘要：
采用混合蒙特卡罗模拟方法，在NPzzT和MuPzzT系综中研究了乙烷分子存在下钠基蒙脱土水合物的形成过程。NPzzT合奏使我们能够研究层间距离作为水和乙烷含量的函数。这些数据表明，乙烷含量较低，主要是含水量与形成单一水层一致，有明显的平台。此外，从这个系综的结构，这些层间组合物进行了分析。对于含有少量乙烷分子和水的系统，足以完成一个单一的层，据观察，乙烷主要位于接近层间中平面，并采取了几乎平行的安排粘土表面。另一方面，MuPzzT合奏使我们能够确定层间距离和水-乙烷含量为任何特定的水库。本文的一些重要发现是：乙烷分子对水的部分交换作用随水蒸气压的降低而增强，层间距随水蒸气压的变化几乎为常数，离子溶剂化壳层的守恒，埋藏条件对水-乙烷交换作用的增强;最后，脱水粘土矿物在干燥和富乙烷气氛中不能溶胀。
英文摘要：
Na-montmorillonite hydrates in presence of ethane molecules are studied by means of hybrid Monte Carlo simulations in the NPzzT and MuPzzT ensembles. The NPzzT 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 MuPzzT 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.
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