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化工学报  2015 

页岩中黏土矿物吸附特性分子模拟

DOI: 10.11949/j.issn.0438-1157.20141766, PP. 2118-2122

Keywords: 页岩,黏土矿物,Monte,Carlo模拟,分子模拟,吸附

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Abstract:

页岩的吸附解吸特性对页岩气资源开发具有重要意义。为深入了解页岩中黏土矿物微观吸附机理,利用MaterialStudio分子模拟软件构建了伊利石、蒙脱石和高岭石3种黏土矿物分子模型,采用巨正则MonteCarlo(GCMC)方法对3种模型的等温吸附量和吸附热进行了模拟计算。研究表明,在相同温度和压力条件下3种黏土矿物对CH4分子的吸附量大小顺序是伊利石>蒙脱石>高岭石;随压力增大3种黏土矿物对CH4分子的吸附量均有所增加,而且伊利石和蒙脱石对CH4分子的吸附量对压力变化更为敏感;3种黏土矿物的等量吸附热均小于42kJ·mol-1,对CH4的吸附为物理吸附;随着温度的升高,CH4分子的吸附热和吸附量均减小。

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