Materials Studio软件在计算化学和计算材料学课程教学中的应用

引用本文: 许真铭, 刘庆生, 陈江安. Materials Studio软件在计算化学和计算材料学课程教学中的应用[J]. 大学化学, 2024, 39(1): 332-339. doi: 10.3866/PKU.DXHX202305082 shu

Citation: Zhenming Xu, Qingsheng Liu, Jiangan Chen. Application of Materials Studio Software in the Course Teaching of Computational Chemistry and Computational Materials Science[J]. University Chemistry, 2024, 39(1): 332-339. doi: 10.3866/PKU.DXHX202305082 shu

Materials Studio软件在计算化学和计算材料学课程教学中的应用

许真铭 ^{1,
,} ,
刘庆生 ^2, ,
陈江安 ^3,

1.
南京航空航天大学材料科学与技术学院, 南京 210016;
2.
江西理工大学材料冶金化学学部, 江西赣州 341000;
3.
江西理工大学资源与环境工程学院, 江西赣州 341000

通讯作者: 许真铭,Email:xuzhenming@nuaa.edu.cn

摘要: 将Materials Studio软件使用引入计算化学和计算材料学等课程教学，采取“计算理论方法讲解 + 计算软件实践操作科研案例”模式进行高效课程教学，实现科研反哺高质量教学。让学生在软件实践操作中运用、巩固理论知识概念，实现理论方法水平和软件操作技能的双重提升。同时使课程教学内容变得形象具体，激发学生对计算化学和计算材料学课程的学习兴趣，培养学生的科研思维和探索能力，实现教学支撑高水平科研。

关键词:

English

Application of Materials Studio Software in the Course Teaching of Computational Chemistry and Computational Materials Science

1.
College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;
2.
Faculty of Materials, Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi Province, China;
3.
School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi Province, China

Corresponding author: Zhenming Xu, xuzhenming@nuaa.edu.cn

Received Date: 29 May 2023

Abstract: Introducing the Materials Studio software into the course teaching of computational theory, such as computational chemistry, computational materials science, and applying the mode of "computational theory explanation + practical operation of research case by computational software" can significantly improve the teaching efficiency, realizing scientific research feeding the high-quality teaching. Application of the Materials Studio software in the course teaching can make students to apply and consolidate the theoretical knowledge concepts in the practice operations of software, and improve students' theoretical method level and software operation skill level. Meanwhile, it makes the teaching content more vivid and specific, stimulates students' interest in the course teaching of computational chemistry and computational materials science, and cultivate students' scientific research thinking and exploration ability, realizing teaching supporting the high-level scientific research.

Key words:

1. [1]
  江建军, 缪灵, 张宝. 计算材料学——设计实践方法. 北京: 高等教育出版社, 2022.
2. [2]
  陈敏伯. 计算化学——从理论化学到分子模拟. 北京: 科学出版社, 2018.
3. [3]
  胡英, 刘洪来. 密度泛函理论. 北京: 科学出版社, 2020.
4. [4]
  周健, 梁奇锋. 第一性原理材料计算基础. 北京: 科学出版社, 2019.
5. [5]
  苑世领, 张恒, 张冬菊. 分子模拟. 北京: 化学工业出版社, 2022.
6. [6]
  Yao, N.; Chen, X.; Shen, X.; Zhang, R.; Fu, Z. H.; Ma, X. X.; Zhang, X. Q.; Li, B. Q.; Zhang, Q. Angew. Chem. Int. Ed. 2021, 60 (39), 21473.Yao, N.; Chen, X.; Shen, X.; Zhang, R.; Fu, Z. H.; Ma, X. X.; Zhang, X. Q.; Li, B. Q.; Zhang, Q. Angew. Chem. Int. Ed. 2021, 60 (39), 21473.
7. [7]
  Delley, B. J. Chem. Phys. 2000, 113 (18), 7756.Delley, B. J. Chem. Phys. 2000, 113 (18), 7756.
8. [8]
  Chen, S. P.; Lv, D.; Chen, J.; Zhang, Y. H.; Shi, F. N. Energy Fuels 2022, 36 (3), 1232.Chen, S. P.; Lv, D.; Chen, J.; Zhang, Y. H.; Shi, F. N. Energy Fuels 2022, 36 (3), 1232.
9. [9]
  Lee, H.; Kim, S.; Parmar, N. S.; Song, J. H.; Chung, K. Y.; Kim, K. B.; Choi, J. W. J. Power Sources. 2019, 434, 226713.Lee, H.; Kim, S.; Parmar, N. S.; Song, J. H.; Chung, K. Y.; Kim, K. B.; Choi, J. W. J. Power Sources. 2019, 434, 226713.
10. [10]
  Xu, J.; Chen, G. Physica B Condens. Matter. 2010, 405 (3), 803.Xu, J.; Chen, G. Physica B Condens. Matter. 2010, 405 (3), 803.
11. [11]
  Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C. Z. Kristallogr. Cryst. Mater. 2009, 220, 567.Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C. Z. Kristallogr. Cryst. Mater. 2009, 220, 567.
12. [12]
  Hubble, D.; Brown, D. E.; Zhao, Y. Z.; Fang, C.; Lau, J.; McCluskey, B. D.; Liu, G. Energy Environ. Sci. 2022, 15 (2), 550.Hubble, D.; Brown, D. E.; Zhao, Y. Z.; Fang, C.; Lau, J.; McCluskey, B. D.; Liu, G. Energy Environ. Sci. 2022, 15 (2), 550.
13. [13]
  Yao, N.; Chen, X.; Fu, Z. H.; Zhang, Q. Chem. Rev. 2022, 122 (12), 10970.Yao, N.; Chen, X.; Fu, Z. H.; Zhang, Q. Chem. Rev. 2022, 122 (12), 10970.
14. [14]
  Sun, H. J. Phys. Chem. B 1998, 102 (38), 7338.Sun, H. J. Phys. Chem. B 1998, 102 (38), 7338.
15. [15]
  Zeng, L. C.; Zhu, J. H.; Chu, P. K.; Huang, L. C.; Wang, J. H.; Zhou, G. M.; Yu, X. F. Adv. Mater. 2022, 34 (49), 2204636.Zeng, L. C.; Zhu, J. H.; Chu, P. K.; Huang, L. C.; Wang, J. H.; Zhou, G. M.; Yu, X. F. Adv. Mater. 2022, 34 (49), 2204636.
16. [16]
  Jeong, Y. C.; Lee, K.; Kim, T.; Kim, J. H.; Park, J.; Cho, Y. S.; Yang, S. J.; Park, C. R. J. Mater. Chem. A 2016, 4 (3), 819.Jeong, Y. C.; Lee, K.; Kim, T.; Kim, J. H.; Park, J.; Cho, Y. S.; Yang, S. J.; Park, C. R. J. Mater. Chem. A 2016, 4 (3), 819.
17. [17]
  Zhang, B. H.; Wu, J. F.; Gu, J. K.; Li, S.; Yan, T. Y.; Gao, X. P. ACS Energy Lett. 2021, 6 (2), 537.Zhang, B. H.; Wu, J. F.; Gu, J. K.; Li, S.; Yan, T. Y.; Gao, X. P. ACS Energy Lett. 2021, 6 (2), 537.
18. [18]
  Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A. III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114 (25), 10024.Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A. III; Skiff, W. M. J. Am. Chem. Soc. 1992, 114 (25), 10024.

扫一扫看文章

计量

PDF下载量: 4
文章访问数: 355
HTML全文浏览量: 22

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Materials Studio软件在计算化学和计算材料学课程教学中的应用

通讯作者: 许真铭,Email:xuzhenming@nuaa.edu.cn

English

Application of Materials Studio Software in the Course Teaching of Computational Chemistry and Computational Materials Science

Corresponding author: Zhenming Xu, xuzhenming@nuaa.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Materials Studio软件在计算化学和计算材料学课程教学中的应用

通讯作者: 许真铭,Email:xuzhenming@nuaa.edu.cn

English

Application of Materials Studio Software in the Course Teaching of Computational Chemistry and Computational Materials Science

Corresponding author: Zhenming Xu, xuzhenming@nuaa.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

文章相关

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs