摘要
通过Python语言开发了一款教学用自由基聚合反应数值模拟器FRPython。该程序通过对自由基聚合反应体系的常微分方程组进行数值模拟,得到引发剂自由基浓度、链自由基浓度、动力学链长,以及聚合度分布等信息。以聚甲基丙烯酸甲酯聚合体系的数值模拟为例,FRPython可直观有效地演示自由基聚合反应过程,同时避免了稳态假设、方程推演等较为深奥的内容,为药学专业高分子化学相关知识的教学提供有益参考。
A python based program FRPython was developed to perform computer simulation of free radical polymerization for the purpose of undergraduate education.FRPython integrates ordinary differential equations in free radical polymerization system,and calculates the concentra-tions of initiator.initiator radical,monomer,chain radical,kinetic chain length,and the distri-bution of polymerization degree.As an example,the polymerization kinetics of polymethyl meth-acrylate with the initiator benzoyl peroxide was simulated by FRPython.The results indicated the usefulness of using computer simulation as an alternative way to teach pharmacy students free radical polymerization in polymer chemistry course.
作者
汪泽
任娟
李莉
陈阳
WANG Ze;REN Juan;LI Li;CHEN Yang(Department of Pharmaceutical Sciences,Zunyi Medical University at Zhuhai Campus,Zhuhai 519041,China;National Engineering Research Center for Biomaterials,Sichuan University,Chengdu 610065,China)
出处
《化学教育（中英文）》
CAS
北大核心
2020年第12期86-90,共5页
Chinese Journal of Chemical Education
关键词
PYTHON
自由基链式聚合
反应机理
虚拟仿真
Python
free radical chain polymerization
reaction mechanism
numerical simulation
