分子模拟评价离子液体作为萃取精馏中萃取剂

Molecular Simulation Evaluation of Ionic Liquid as Extraction Agent in Extractive Distillation

探索性地使用分子模拟软件Material Studio计算二元物系中溶剂分子(离子液体)与溶质分子间的混合能,并以两者的混合能差值评价萃取剂的优劣。计算了离子液体与溶质的二元物系的混合能差,并用文献中的无限稀释活度系数,得到选择性Ss以验证模拟计算结果。结果表明选择性与混合能差值之间有一定规律可循,为进一步深入研究打下基础。

The molecular simulation software Material Studio was used to evaluate the mixing energy between solvent（ionic liquid） and solute molecules in binary mixture, and extraction agents were evaluated based on the difference values of mixing energy. The infinite dilution activity coefficients from the literatures were used in order to obtain the selectivity Ss, and the simulation results were verified. The results show that there is certain law between the selectivity and the difference of mixing energy, which can lay the foundation for further research.