CO2/CH4 Separation via Carbon-Based Membrane: The Dynamic Role of Gas-Membrane Interface.
CO2/CH4 Separation via Carbon-Based Membrane: The Dynamic Role of Gas-Membrane Interface.
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DOI：
10.1021/acs.langmuir.2c01333
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发表时间：
2022-09
期刊：
影响因子：
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通讯作者：
Shanshan Wang;Zhenru Cao;Licheng Li;Nanhua Wu;Liangliang Huang;Songlin Zuo;Xiaohua Lu
中科院分区：
文献类型：
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作者：
Shanshan Wang;Zhenru Cao;Licheng Li;Nanhua Wu;Liangliang Huang;Songlin Zuo;Xiaohua Lu
膜分离被认为是目前最有前途的CO2/CH4分离技术之一，因为它是一种安全、环保、经济的方法。然而，膜材料无法协调渗透性和渗透选择性之间的权衡，限制了其进一步的应用；此外，这一过程的机理尚不清楚，主要是由气体吸附和扩散的性能决定的。因此，本文通过评估基本的气体-膜和气体-气体相互作用来描述气体吸附和扩散对膜分离的影响。结合分子模拟方法（蒙特卡罗和分子动力学模拟）和称为“线性化非平衡热力学传递模型”的热力学模型，我们研究了五种碳基膜对CO2/CH4的渗透性和渗透选择性，并提出了筛选膜材料的通用方法。这项工作中衍生的相互作用主导机制为膜分离提供了新的见解，并有助于高性能膜材料的筛选。
Membrane separation is considered one of the most promising CO2/CH4 separation technologies currently available because it is a safe, environment-friendly, and economical method. However, the inability of membrane materials to reconcile the trade-off between permeability and permeation selectivity limits their further applications; moreover, the mechanism underlying this process is unclear, which is mainly determined by the performance of gas adsorption and diffusion. Therefore, this paper describes the effect of gas adsorption and diffusion on membrane separation by assessing the fundamental gas-membrane and gas-gas interactions. Combining molecular simulation methods (Monte Carlo and molecular dynamics simulation) and a thermodynamic model called "linearized nonequilibrium thermodynamic transfer model", we investigate the permeability and permeation selectivity for CO2/CH4 in five carbon-based membranes and propose a general method for screening membrane materials. The interaction-dominated mechanism derived in this work provides new insights into membrane separation and facilitates the screening of high-performance membrane materials.