大学化学 >> 2022, Vol. 37 >> Issue (7): 2110015.doi: 10.3866/PKU.DXHX202110015

化学实验 上一篇    下一篇

聚合物链状分子的构象统计——推荐一个高分子实验

陈彦涛1,*(), 胡惠媛1, 杨波1, 石玉磊2,*()   

  1. 1 深圳大学化学与环境工程学院, 广东 深圳 518071
    2 深圳浦华系统技术有限公司, 广东 深圳 518129
  • 收稿日期:2021-10-08 录用日期:2021-11-24 发布日期:2021-12-09
  • 通讯作者: 陈彦涛,石玉磊 E-mail:ytchen@szu.edu.cn;syl@puhuasys.com
  • 作者简介:Email: syl@puhuasys.com (石玉磊)
    Email: ytchen@szu.edu.cn (陈彦涛)
  • 基金资助:
    广东省高等教育教学改革项目;深圳大学混合式课程改革项目

Conformation Statistics of Polymer Chain: A Recommended Polymer Experiment

Yantao Chen1,*(), Huiyuan Hu1, Bo Yang1, Yulei Shi2,*()   

  1. 1 School of Chemical and Environmental Engineering, Shenzhen University, Shenzhen 518071, Guangdong Province, China
    2 Shenzhen Puhua System Tech Co., LTD, Shenzhen 518071, Guangdong Province, China
  • Received:2021-10-08 Accepted:2021-11-24 Published:2021-12-09
  • Contact: Yantao Chen,Yulei Shi E-mail:ytchen@szu.edu.cn;syl@puhuasys.com

摘要:

介绍了利用分子模拟对链状分子进行构象统计的实验设计。选取常见且结构简单的聚乙烯作为研究对象,利用软件Materials Studio对聚乙烯进行建模,模拟其运动过程,在微观层面重现了链状分子构象,验证了构象尺寸的标度理论,有利于学生对链构象建立形象化认知。该实验设计便于学生在个人电脑上操作,满足有限的实验课时要求。

关键词: 高分子实验, 聚合物链, 构象统计, 分子模拟

Abstract:

An experimental design on conformation statistics and analysis of polymer chains by means of molecular simulation is introduced in this paper. Polyethylene, which is commonly used and has a simple structure, was selected as the research object, and the "Materials Studio" software was used to construct the polyethylene chain, simulate its thermal relaxation, and verify the scaling theory of conformation size in combination with statistical methods. In this experiment, the latest molecular simulation software was used to reproduce the microscopic images of polymer chains at the microscopic level, which is helpful for students to achieve visual understanding of the concept of "random coils" and deepen their understanding of polymers. In addition, conditions such as vacuum and high temperature were chosen, which considerably accelerate the simulation process and help students quickly obtain reliable experimental results on personal computers and meet the time requirements of the experimental courses.

Key words: Polymer experiment, Polymer chain, Conformation statistics, Molecular simulation

MSC2000: 

  • G64