本文選題：離子液體 + 計算機輔助分子設(shè)計　； 參考：《華東理工大學(xué)》2016年碩士論文

【摘要】：離子液體具有特殊的物理化學(xué)性質(zhì),是一種新型的分離溶劑。由于其結(jié)構(gòu)與分離效果的強相關(guān)性,針對特定分離體系的離子液體設(shè)計顯得十分必要。本文發(fā)展了一種基于分子官能團屏蔽電荷密度描述符(COSMO基團描述符)的計算機輔助離子液體設(shè)計方法。為了快速預(yù)測離子液體的表面電荷密度分布(σ-profile)和空穴體積(VCOSMO),本文提出了一種基于COSMO基團描述符的COSMO-GC-IL方法,用于計算機輔助的分離過程離子液體設(shè)計。此方法充分考慮了基團所處的分子環(huán)境,將基團之間的相互作用轉(zhuǎn)化成對基團描述符的拉升與平移,并能區(qū)分同分異構(gòu)體。獲得離子液體的σ-profile和VCOSMO后,采用COSMO-SAC模型計算得到活度系數(shù),進(jìn)而計算體系的熱力學(xué)性質(zhì)和分離過程效果,從而定量計算離子液體的分離效率。為了使分子設(shè)計的優(yōu)化問題得到很好的收斂,本文結(jié)合遺傳算法與模擬退火算法,發(fā)展了用于計算機輔助離子液體設(shè)計的模擬退火遺傳算法。用樹結(jié)構(gòu)的形式表示離子液體包含的基團與基團之間的相對位置,方便了變異算符和交叉算符對離子液體結(jié)構(gòu)的改變。分別以苯-環(huán)己烷、噻吩-庚烷和維生素E-亞油酸甲酯物系液液萃取過程為例,測試了計算機輔助離子液體設(shè)計程序,分別設(shè)計了相應(yīng)的離子液體結(jié)構(gòu)。相比于文獻(xiàn)報道結(jié)果,所設(shè)計的離子液體具有更高的分離效果。
[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.
【學(xué)位授予單位】：華東理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2016
【分類號】：O645.1;TP391.72

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