【作者】 李霞；

【导师】 宋??；

【作者基本信息】 天津大学 ， 化学工程， 2006， 硕士

【摘要】 本文针对近沸点或共沸物系萃取精馏溶剂的选择问题进行了计算机辅助分子设计。考虑到对环境的影响,设计中去掉了对环境有害的芳香官能团,所以本文以基团贡献法为基础,仅对于链状化合物和环状化合物以自适应的多目标遗传算法思想进行了设计。首先根据具体分离物系的要求利用溶剂的选择性对官能团进行预选,然后采用自适应的多目标遗传算法来解决分子的组合生成问题,能够有效地克服分子的“组合爆炸”问题。本文利用Matlab语言强大的数值计算功能编写了自适应多目标遗传算法的分子设计程序。文中还提出以相对挥发度、溶解性、熔点、沸点和分子摩尔质量为遗传算法的多个目标来设计萃取精馏溶剂分子。运用该法对甲醇-丙酮体系(馏出物为丙酮)、甲醇-乙酸甲酯体系(馏出物为乙酸甲酯)和苯-环己烷体系(馏出物为环己烷)进行了萃取精馏溶剂的分子设计。还安装调试了一套汽液平衡釜实验装置,与气相色谱联合用于萃取精馏溶剂的实验研究。以1,4-丁二醇和二甲基亚砜为溶剂对甲醇-丙酮体系以及以乙二醇和二甲基亚砜为溶剂对甲醇-乙酸甲酯体系利用此装置进行了汽液平衡数据的测定工作。实验结果表明,本文所提出的萃取精馏溶剂分子的设计方法是合理的,所编写的计算机程序是可靠实用的。更多还原

【Abstract】 A computer-aided molecular design (CAMD) approach of solvents for extractive distillation is established for the systems of close boiling compounds or azeotropes. Aromatic groups which have a harmful effect on environment are got rid of from Mod.UNIFAC groups. On the basis of group contribution method, chain hydrocarbons and ring compounds are designed with adaptive multiple objectives genetic algorithm (GA). Firstly according the requirements of the special problem, the lasted Mod.UNIFAC groups are preselected. And then resolve the problem how to combine the groups into the molecules with adaptive multiple objectives genetic algorithm. The method overcomes the combinatorial explosion in molecular design.The molecular design program based on adaptive multiple objectives GA is written with Matlab using its strong numerical calculation function. The multiple screening indexes of solvents for extractive distillation include relative volatility, molecular weight, freezing point, boiling point and solvent power. Slovents of extractive distillation for Methanol- acetone (distillate acetone), methanol-methyl acetate (distillate methyl acetate) and benzene-cyclohexane (distillate cyclohexane) systems are designed applying this method.A apparatus for vapor-liquid equilibrium is set up with the gas chromatography to study of solvents for extractive distillation. The vapor-liquid equilibrium of acetone-methanol and methanol-methyl acetate systems are measured with the solvents of 1,4-butanediol, DMFO and glycol, DMFO by the device respectively. The results indicate that the molecular design method is reasonable and the program is reliable and practical.更多还原