分子模拟技术在高分子科学实验中的应用  

Application of Molecular Simulation Technology in Polymer Science Experiments

作　　者：曲家利 李相元[1] 程珏[1] 李齐方[1] 

机构地区：[1]北京化工大学材料科学与工程学院,北京100029

出　　处：《高分子通报》2017年第5期69-72,共4页Polymer Bulletin

基　　金：教育部本科教学质量工程高分子科学与工程国家级教学示范中心建设项目(AZ0152);北京化工大学2014年本科教育教学改革立项资助(JG2014015)

摘　　要：分子模拟技术是一项成熟的、有潜力的计算机实验技术,计算机具备高速稳定的图形处理能力,可以将实验结果以数据和图形的形式呈现出来,数据库技术可以方便的提取和存储各种分子模型和聚合物片段,通过可视化的三维图形的让学生更容易理解高分子科学的抽象概念,分子动力学的计算方法以牛顿力学为基础,在一定力场下建立周期性边界条件模型,通过几何构型优化和动力学运算,直观地了解到高分子的近程结构和聚集态结构,计算得出普通高分子实验无法得到微观相态结构,丰富了实验内容,开拓了高分子科学实验的新领域。Molecular simulation technology is a mature and potential computer experimental technology. Experimental results can be presented in the form of data and graphics by computer with high-speed and stable graphics processing capabilities and database technology can easily extract and store a variety of molecular models and polymer fragments, that enables students to more easily understand the abstract concept of polymer science and the polymer structure and aggregation structure through the visualization of the three-dimensional graphics. The calculation method of molecular dynamics is based on Newtonian mechanics, and the periodic boundary condition model is established under a certain force field. Through the geometric configuration optimization and dynamic calculation. Also the computing data can obtain micro- phase structure which can not be obtained by ordinary polymer experiment. These enrich the experimental content and open up a new field of polymer science experiments.

关 键 词：分子模拟 高分子科学实验 聚集态结构 微观相态 

分 类 号：G642.4[文化科学—高等教育学] O63-4[文化科学—教育学]