Gaussian与Aspen Plus在化工原理课程设计中的应用*

在化工原理课程设计中将某药厂委托的科研项目“二甲硫醚、甲醇和水分离设计项目”转化为典型教学案例,结合现代计算机辅助技术,引入量化计算软件Gaussian和化工模拟软件Aspen Plus分别从微观和宏观上进行萃取精馏分离共沸物的设计。通过Gaussian软件,基于密度泛函理论证实了待分离体系中已有的组分水可改变二甲硫醚与甲醇二元共沸物的相对挥发度,消除2者之间的共沸。继而采用Aspen Plus软件对待分离混合液进行萃取精馏工艺模拟与优化,最后开展工业设计与设备选型。上述实际案例的设计过程,创造性地使用了混合液已有的组分作为萃取剂,通过萃取精馏工艺实现共沸物的分离,弥补了传统萃取精馏因引入萃取剂导致产品携带少量第三组分的缺点,极大地激发了学生学习的兴趣,丰富了课程教学内容,将复杂的萃取精馏过程讲解透彻,促进教学质量的提升,增强学生的工程设计能力,学生多次参加全国大学生化工设计竞赛并取得了优异成绩。

Application of Gaussian and Aspen Plus in Course Design of Chemical Engineering Principle

In the course design of chemical engineering principle,the scientific research project"dimethyl sulfide,methanol and water separation design project"entrusted by a pharmaceutical factory was transformed into a typical teaching case.Combined with modern computer-aided technology,the quantitative calculation software Gaussian and chemical simulation software Aspen Plus were introduced to carry out the design of the azeotrope separation by extractive distillation from the microscopic and macroscopic,respectively.Based on the density functional theory,it was confirmed that the existing component water could change the relative volatility of the binary azeotrope of dimethyl sulfide and methanol and eliminate the azeotrope via Gaussian software.Afterwards,the extractive distillation process for the azeotrope separation was further simulated and optimized using the Aspen Plus software.Finally,industrial design and equipment selection were carried out.The design of the above practical case creatively uses the existing components of the mixed liquid as the extractant,and realizes the separation of the azeotrope through the extractive distillation process,which makes up for the shortcomings of the product carrying trace third components in traditional extractive distillation.It greatly stimulates the students’interest in learning,enriches the teaching content of the course,and thoroughly explains the complex process of extractive distillation,which promotes the improvement of teaching quality and enhances the engineering design ability of students.The students participated in the National University Chemical Design Competition for many times and achieved excellent results.