摘要
选取钠蒙脱石作为研究对象,通过分子模拟的方式来研究蒙脱石层间水对CH_4吸附的影响。首先,构建钠蒙脱石层间结构模型,采用分子力学方法对模型进行优化,然后对优化后的结构模型使用巨正则系综蒙特卡罗方法(GCMC)进行吸附模拟,将吸附模拟得到的模型结构进行分子动力学模拟。研究表明,当温度一定时,随着层间水含量的增加,CH_4的吸附量逐渐减小。钠蒙脱石层间水和CH_4存在竞争吸附。H_2O与钠蒙脱石层间结构容易形成氢键,故钠蒙脱石优先吸附H_2O。
Taking Na-montmorillonite as a research target,the influence of the interlayerwater of Na-montmorillonite on the adsorption behavior of methane was studied by molecular simulation. Firstly,the interlayer structure model of Na-montmorillonite was constructed,and it was optimized by using the molecular mechanics method. Then,the adsorption of the optimized structural model was simulated using GCMC method,and the molecular dynamics simulation was taken after adsorption simulation. Research shows that the adsorption capacity of Na-montmorillonite to methane is decreasing with the increase of the interlayer water content at the constant temperature.There is competitive adsorption between methane and Na-montmorillonite interlayer water. Hydrogen bond can be easily formed between water and Na-montmorillonite interlayer structure,which results in preferential adsorption of Na-montmorillonite to water.
出处
《西安石油大学学报（自然科学版）》
CAS
北大核心
2018年第1期110-115,121,共7页
Journal of Xi’an Shiyou University（Natural Science Edition）
基金
国家自然科学基金重大项目“页岩油气多尺度渗流特征与开采理论”(51490654)
国家自然科学基金重点项目“页岩气藏开采基础研究”(51234007)
国家自然科学基金国际合作项目“富有机质页岩压力波频率关键孔隙结构参数表征”(51711530131)
国家自然科学基金面上项目：“页岩油藏微观孔隙结构表征与微尺度效应对流动的影响机制”(51674280)
关键词
页岩气
分子模拟
蒙脱石
层间水
吸附实验
shale gas
molecular simulation
montmorillonite
interlayer water
adsorption experiment
