基于分子模拟的CO2分离用二维材料支撑离子液体膜优化设计

CO2分离捕获是当前的研究热点之一。膜分离技术具有低能高效、环境友好和可连续操作等优点被广泛应用。二维材料支撑离子液体膜（2D-SILM）作为一种新型CO2分离膜，具有制备简单和结构稳定等优点，极具工业应用前景，其分离性能取决于离子液体/二维材料类型及膜结构。如何从众多离子液体和二维材料中筛选和设计高效分离CO2的2D-SILM，成为当前亟待解决的关键问题。鉴于此，本课题结合分子模拟与实验研究，从离子液体和二维材料筛选、2D-SILM筛选和分离机制解析、2D-SILM优化设计及CO2分离实验研究开展工作；建立基于分子模拟的“离子液体CO2溶解性—2D-SILM稳定性—2D-SILM分离性能”的评价标准，模拟典型CO2工业分离环境，优选出高效分离CO2的2D-SILM；课题将为2D-SILM定向设计提供新的思路和方法，并将该思路逐步拓展应用于SO2、H2S等工业气体分离用2D-SILM设计。

The CO2 separation and capture of has become one hotspot of current research. Separation membrane technology is widely used contributed to their low energy cost and high efficiency, environmental friendliness, and continuous operation. As a new-type CO2 separation membrane, the two-dimensional material supported ionic liquid membrane (2D-SILM) has advantages of feasible preparation and structural stability, etc., and becomes a promising CO2 separation membrane with great industrial application prospects. The 2D-SILM separation performance depends on the types of ionic liquid and two-dimensional material and the membrane structural parameters. How to screen out 2D-SILMs from numerous IL and 2D materials and optimize its structure for high efficient CO2 separation has become a pivotal issue. Therefore, in this project, adopting a combination of molecular simulation and experimental methods, a systematical investigation is conducted step-by-step on screening of IL and two-dimensional material, screening of 2D-SILM and its CO2 separation mechanism, design and optimization of 2D-SILM structure, and experimental investigation on CO2 separation performance of 2D-SILM. A comprehensive theoretical evaluation criteria for CO2 solubility of ionic liquid, stability of 2D-SILM, CO2 separation performance of 2D-SILM, is expected to be built. Simulating typical industrial environment for gas separation, 2D-SILM with high efficiency CO2 separation performance is screened out. The project provides new insight and method to design 2D-SILMs for objective performance and application，and the ideas will be expanded to design of 2D-SILM for industrial gas separation, such as SO2, H2S, etc.