基于COSMO-RS理论的化工分离工程计算型实验教学设计  

Computational experiment design of chemical engineering separation course based on the COSMO-RS theory

作　　者：黄泽恩[1] 戚律 张霖宙 HUANG Zeen;QI Lyu;ZHANG Linzhou(School of Petrochemical Engineering,Changzhou University,Changzhou 213164,China;College of ChemicalEngineering and Environment,China University of Petroleum(Beijing),Beijing 102249,China)

机构地区：[1]常州大学石油化工学院,江苏常州213164 [2]中国石油大学(北京)化学工程与环境学院,北京102249

出　　处：《实验技术与管理》2024年第7期201-210,共10页Experimental Technology and Management

基　　金：国家自然科学基金项目(22378030);2020年常州大学教育教学研究课题(GJY2020018)。

摘　　要：将化工热力学溶液理论和化工流程模拟有机结合,设计了正己烷-甲基环戊烷萃取精馏计算型实验。通过类导体屏蔽电荷真实溶液模型(conductor-like screening model for real solvents,COSMO-RS)计算,基于溶解性、选择性指标筛选离子液体溶剂;通过量子化学计算及屏蔽电荷密度曲线分析溶剂和溶质分子相互作用,探究离子液体促进分离过程的机理;基于筛选的溶剂,利用Aspen Plus软件计算优化萃取分离工艺。该综合实验融合了化工热力学、化工原理和过程系统工程等专业课程内容,同时将学科理论知识与工程实践应用有机结合,强化了专业基本功训练,激发了研究兴趣,提升了创新能力。[Objective]Chemical engineering separation is a key course in the majors of chemical engineering and pharmaceuticals.However,several issues exist in its teaching.First,the teaching content is based on the classic mass transfer separation principle without introducing new theories and knowledge about novel chemical substances such as ionic liquids(ILs)and process intensification-assisted separation.Second,traditional experiment teachings focus only on phenomenon observations,data recording,and semi-empirical model fitting,lacking theoretical calculations and simulations at the microscopic scale to help students understand interactions and mechanisms in separation systems.Third,there are scarce combinations between theoretical knowledge and engineering issues,which hinders students’ability to solve practical engineering problems.To address these challenges,this work aims to combine basic knowledge with frontier theory and build a new framework of professional knowledge.An advanced engineering educational mode is explored in the context of new engineering majors.Using the case study of extractive distillation of methylcyclopentane(MCP)and heptane,computational experiments involving the theoretical screening of IL solvents,interpretations of IL-facilitated separation mechanisms,and process simulation and optimization are proposed to achieve course innovation.[Methods]In this article,we focus on three aspects of knowledge:extractive distillation principle,solvent screening method,and process simulation and optimization.These components form the basis of the new computational experiment,which is compared with traditional experiment teaching.For the extractive distillation principle,two additional physical quantities of solvable ability and relative volatility at infinitely diluted conditions are used to describe the solubility and separation factor of ILs,respectively.The COSMO-RS model was applied to complete the solvent screening,where sigma profiles,chemical potentials of surface segments of solute molecules,activ

关 键 词：COSMO-RS理论 萃取精馏 流程模拟 计算型实验 教学设计 

分 类 号：O6-39[理学—化学] G420[文化科学—课程与教学论]