Avogadro软件在分子模拟课程中的应用  

Applications of Avogadro Software in Course of Molecular Simulation

作　　者：何奕[1] 许楠 吴强[1] 施耀[1] 王盎然[1] HE Yi;XU Nan;WU Qiang;SHI Yao;WANG Ang-ran(College of Chemical and Biological Engineering,Zhejiang University,Zhejiang Hangzhou 310027,China)

机构地区：[1]浙江大学化学工程与生物工程学院

出　　处：《广州化工》2019年第18期177-179,共3页GuangZhou Chemical Industry

摘　　要：分子模拟是一种采用计算机分析、预测分子及体系性质的理论研究手段。近年来,分子模拟开始在化工教学中扮演着越来越重要的角色,国内外许多著名高校化工专业均开设了分子模拟及相关课程。分子模拟理论性较强,学习难度大。通过将Avogadro软件引入分子模拟课程教学,能够有效降低学生的学习难度。本文简要介绍了Avogadro软件的分子可视化建模功能,以及如何运用它计算反应热。采用该软件能显著改善课堂教学效果。Molecular simulation is a theoretical method that uses computer analysis to predict the properties of molecules and systems. In recent years, molecular simulation has begun to play an increasingly important role in Chemical Engineering teaching. Molecular simulation and its related courses have been offered in Chemical Engineering specialty of many top universities at home and abroad. Molecular simulation requires a good theoretical understanding and difficult to learn. By introducing Avogadro software into Molecular Simulation course, students can significantly reduce the learning difficulty. The molecular visualization and modeling capabilities of Avogadro software, and how it can be used to calculate the heat of a reaction were briefly introduced. Using this software can significantly improve the effectiveness of classroom teaching.

关 键 词：分子模拟 建模 Avogadro 反应热 

分 类 号：TQ31[化学工程—高聚物工业]