Deformation of Nanoporous Materials in the Process of Binary Adsorption: Methane Displacement by Carbon Dioxide from Coal
Deformation of Nanoporous Materials in the Process of Binary Adsorption: Methane Displacement by Carbon Dioxide from Coal
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DOI：
10.1021/acs.jpcc.1c07363
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发表时间：
2021-09-17
影响因子：
3.7
通讯作者：
Neimark, Alexander, V
中科院分区：
文献类型：
--
作者：
Corrente, Nicholas J.;Zarebska, Katarzyna;Neimark, Alexander, V
纳米多孔材料的吸附变形现象近年来引起了化学、材料和地球科学界的广泛关注。已经提出了各种理论和分子模拟方法来预测由单组分气体吸附引起的应力和应变。在这里，我们开发了一个热力学方法的基础上的概念的吸附应力来预测变形后的多组分吸附的影响。作为一个实际的重要例子，被认为是从微孔碳的二氧化碳置换甲烷的过程。这一过程是页岩和煤层气二次开采与二氧化碳封存的基础。理论预测与原始的实验数据CO2和CH4个人和二元吸附在煤样上，再加上在原位应变测量。通过对模型参数化和常温实验数据的验证，预测了高温高压地质条件下的吸附变形，其变形量随储层深度的增加而增加。所提出的方法可能有多方面的应用，在模拟纳米多孔地质材料，气体分离和能量存储在柔性吸附剂的碳氢化合物混合物的行为。
The phenomenon of adsorption-induced deformation of nanoporous materials has recently attracted a lot of attention in chemical, materials, and geoscience communities. Various theoretical and molecular simulation approaches have been suggested to predict the stress and strain induced by single component gas adsorption. Here, we develop a thermodynamic method based on the notion of the adsorption stress to predict the deformation effects upon multicomponent adsorption. As a practically important example, the process of the displacement of methane by carbon dioxide from microporous carbons is considered. This process is the foundation of secondary gas recovery from shales and coalbeds associated with carbon dioxide sequestration. Theoretical predictions are correlated with the original experimental data on CO2 and CH4 individual and binary adsorption on coal samples coupled with in situ strain measurements. With the model parametrized and verified against the experimental data at ambient temperature, the projections are made for the adsorption deformation at geological conditions of elevated pressure and temperature, which increase with the depth of the reservoir. The proposed approach may have multifaceted applications in modeling the behavior of hydrocarbon mixtures in nanoporous geomaterials, gas separations, and energy storage on flexible adsorbents.