Wang Shanshan, Cao Zhenru, Li Licheng, Wu Nanhua, Huang Liangliang, Zuo Songlin, Lu Xiaohua
Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, College of Chemical Engineering, Nanjing Forestry University, 210037 Nanjing, P. R. China.
Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology, School of Petrochemical Engineering, Changzhou University, 213164 Changzhou, P. R. China.
Langmuir. 2022 Sep 20;38(37):11274-11283. doi: 10.1021/acs.langmuir.2c01333. Epub 2022 Sep 7.
Membrane separation is considered one of the most promising CO/CH 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 CO/CH 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.
膜分离被认为是目前最有前景的CO/CH分离技术之一，因为它是一种安全、环保且经济的方法。然而，膜材料无法兼顾渗透率和渗透选择性之间的权衡，这限制了它们的进一步应用；此外，这一过程背后的机制尚不清楚，其主要由气体吸附和扩散的性能决定。因此，本文通过评估基本的气-膜和气-气相互作用，描述了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）以及一种名为“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中CO/CH的渗透率和渗透选择性，并提出了一种筛选膜材料的通用方法。这项工作中得出的以相互作用为主导的机制为膜分离提供了新的见解，并有助于筛选高性能膜材料。
