基于COSMO基团描述符的分离过程离子液体溶剂计算机辅助设计方法

发布时间：2018-04-11 01:38

本文选题：离子液体 + 计算机辅助分子设计　；参考：《华东理工大学》2016年硕士论文

【摘要】：离子液体具有特殊的物理化学性质,是一种新型的分离溶剂。由于其结构与分离效果的强相关性,针对特定分离体系的离子液体设计显得十分必要。本文发展了一种基于分子官能团屏蔽电荷密度描述符(COSMO基团描述符)的计算机辅助离子液体设计方法。为了快速预测离子液体的表面电荷密度分布(σ-profile)和空穴体积(VCOSMO),本文提出了一种基于COSMO基团描述符的COSMO-GC-IL方法,用于计算机辅助的分离过程离子液体设计。此方法充分考虑了基团所处的分子环境,将基团之间的相互作用转化成对基团描述符的拉升与平移,并能区分同分异构体。获得离子液体的σ-profile和VCOSMO后,采用COSMO-SAC模型计算得到活度系数,进而计算体系的热力学性质和分离过程效果,从而定量计算离子液体的分离效率。为了使分子设计的优化问题得到很好的收敛,本文结合遗传算法与模拟退火算法,发展了用于计算机辅助离子液体设计的模拟退火遗传算法。用树结构的形式表示离子液体包含的基团与基团之间的相对位置,方便了变异算符和交叉算符对离子液体结构的改变。分别以苯-环己烷、噻吩-庚烷和维生素E-亚油酸甲酯物系液液萃取过程为例,测试了计算机辅助离子液体设计程序,分别设计了相应的离子液体结构。相比于文献报道结果,所设计的离子液体具有更高的分离效果。
[Abstract]:Ionic liquids have special physical and chemical properties and are a new separation solvent.Because of the strong correlation between the structure and the separation effect, it is necessary to design ionic liquids for specific separation systems.In this paper, a computer-aided design method for ionic liquids based on the molecular functional group shielding charge density descriptor and COSMO group descriptor is developed.In order to rapidly predict the surface charge density distribution (蟽 -profile) and hole volume of ionic liquids, a COSMO-GC-IL method based on COSMO group descriptors is proposed for computer-aided design of ionic liquids in the separation process.In this method, the molecular environment of the groups is fully considered, and the interaction between the groups is transformed into the lifting and translation of the group descriptors, and the isomers can be distinguished.After obtaining 蟽 -profile and VCOSMO of ionic liquids, the activity coefficients were calculated by COSMO-SAC model, and the thermodynamic properties of the system and the effect of separation process were calculated, thus the separation efficiency of ionic liquids was calculated quantitatively.In order to achieve good convergence of the optimization problem of molecular design, a simulated annealing genetic algorithm for computer-aided ionic liquid design is developed by combining genetic algorithm with simulated annealing algorithm.The relative position between the groups contained in ionic liquids is expressed by tree structure, which facilitates the variation operator and crossover operator to change the structure of ionic liquids.Taking benzene cyclohexane, thiophene heptane and vitamin E linoleic acid methyl ester as examples, the computer aided design program for ionic liquids was tested and the corresponding ionic liquid structures were designed.Compared with the reported results, the designed ionic liquids have higher separation efficiency.
【学位授予单位】：华东理工大学
【学位级别】：硕士
【学位授予年份】：2016
【分类号】：O645.1;TP391.72

【相似文献】