Molecular simulation of CH4 adsorption behavior in slit nanopores: Verification of simulation methods and models
Molecular simulation of CH4 adsorption behavior in slit nanopores: Verification of simulation methods and models
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DOI：
10.1002/aic.16733
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发表时间：
2019-07-30
期刊：
影响因子：
3.7
通讯作者：
Matsuoka, Toshifumi
中科院分区：
文献类型：
--
作者：
Cao, Jinrong;Liang, Yunfeng;Matsuoka, Toshifumi
本研究的目的是选择一种合适的方法，甲烷吸附在页岩气开发的有机纳米孔隙。进行了分子动力学（MD）和巨正则蒙特卡罗（GCMC）模拟。包括三个比较研究：（i）使用用于分散校正的不同方案比较油母岩纳米孔中的吸附行为，（ii）使用MD和GCMC模拟比较石墨纳米孔中的吸附行为，以及（iii）使用MD模拟比较油母岩和石墨纳米孔中的吸附行为。当使用粒子-网格Ewald方案或截止值>= 1.5 nm而不进行色散校正时，结果是可靠的。MD和GCMC模拟的模拟结果基本相同。对于石墨模型，纳米孔内的游离气体CH 4密度在类似于2nm处开始偏离体积密度，对于油母质模型，在类似于7-10 nm处开始偏离体积密度，而总CH 4密度在类似于20 nm处偏离体积密度。
The aim of this study is to select an appropriate method for CH4 adsorption in organic nanopores for shale-gas development. Molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations were performed. Three comparison studies were included: (i) comparison of the adsorption behavior in kerogen nanopores using different schemes for dispersion correction, (ii) comparison of the adsorption behavior in graphite nanopores using MD and GCMC simulations, and (iii) comparison of the adsorption behavior in kerogen and graphite nanopores using MD simulations. The result was reliable when using a particle-mesh Ewald scheme or a cut-off >= 1.5 nm without dispersion correction. The simulation results were essentially identical for the MD and GCMC simulations. The free-gas CH4 density inside the nanopores started to deviate from the bulk density at similar to 2 nm for the graphite model and at similar to 7-10 nm for the kerogen model, whereas the total CH4 density deviates from the bulk density at similar to 20 nm.