Sorption of Deep Shale Gas on Minerals and Organic Matter from Molecular Simulation

干酪根 吸附 吸附 油页岩 朗缪尔 伊利石 化学 范德瓦尔斯力 介孔材料 矿物学 粘土矿物 烃源岩 地质学 分子 有机化学 古生物学 构造盆地 催化作用
作者
Zhongqi Mu,Zhengfu Ning,Fangtao Lyu,Bei Liu
出处
期刊:Energy & Fuels [American Chemical Society]
卷期号:37 (1): 251-259 被引量:7
标识
DOI:10.1021/acs.energyfuels.2c03156
摘要

Deep shale gas is one of the key targets of China's natural gas exploitation in the future. Abnormally high reservoir pressures cause an unclear occurrence state of shale gas. In this paper, molecular modeling techniques are first used to establish slit-pore models of illite, quartz, and kerogen with different widths. Monte Carlo and molecular dynamics methods are second applied to simulate the sorption of methane under the geological conditions of deep reservoirs. Then, the gas distributions in the pores and changes of energies in sorption are analyzed. The applicability of the Langmuir model is also verified. The results show that (1) shale gas is approximately adsorbed as strong monolayers in a pore; the density of the adsorbed gas in mesopores is not sensitive to the pore size; (2) the Langmuir equation is applicable for the sorption of shale gas over a wide range of pressures; the surface excesses and maximum adsorbed amounts for the mesopores follow the order of illite > quartz > kerogen, which results from the different actual surface areas depending on the roughness and holes on the surfaces; (3) in a mesopore, total gas energy reduces more in adsorption under higher pressure; van der Waals force dominates gas adsorption, while electrostatic force affects weakly; under high pressure, the total gas energy for kerogen matrix decreases less when pressure increases, which is related to the extremely dense absorbed gas and nonmonotonic variation of van der Waals force with the distance between molecules; the interactions between shale gas and different types of pores follow the order of kerogen matrix > kerogen mesopore > illite > quartz. This study clarifies the sorbing behaviors of deep shale gas as well as the applicability of the Langmuir model, which can be a reference for developing the deep shale gas.
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