Materials Studio软件在计算化学和计算材料学课程教学中的应用

doi:10.3866/PKU.DXHX202305082

Abstract

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: Computational simulation software, Structural modeling, Quantum chemical calculation, First principle calculation, Molecular dynamics simulation, Monte carlo simulation

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.

Figures/Tables 6

References 18

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	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	胡英, 刘洪来. 密度泛函理论, 北京: 科学出版社, 2020.
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	苑世领, 张恒, 张冬菊. 分子模拟, 北京: 化学工业出版社, 2022.
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. Ed2021,60(39),21473. doi: 10.1002/anie.202107657
7	Delley, B..J. Chem. Phys2000,113(18),7756. doi: 10.1063/1.1316015
8	Chen, S. P.; Lv, D.; Chen, J.; Zhang, Y. H.; Shi, F. N..Energy Fuels2022,36(3),1232. doi: 10.1021/acs.energyfuels.1c03757
9	Lee, H.; Kim, S.; Parmar, N. S.; Song, J. H.; Chung, K. Y.; Kim, K. B.; Choi, J. W..J. Power Sources2019,434,226713. doi: 10.1016/j.jpowsour.2019.226713
10	Xu, J.; Chen, G..Physica B Condens. Matter2010,405(3),803. doi: 10.1016/j.physb.2009.05.035
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. Mater2009,220,567.
12	Hubble, D.; Brown, D. E.; Zhao, Y. Z.; Fang, C.; Lau, J.; McCluskey, B. D.; Liu, G..Energy Environ. Sci2022,15(2),550. doi: 10.1039/D1EE01789F
13	Yao, N.; Chen, X.; Fu, Z. H.; Zhang, Q..Chem. Rev2022,122(12),10970. doi: 10.1021/acs.chemrev.1c00904
14	Sun, H..J. Phys. Chem. B1998,102(38),7338. doi: 10.1021/jp980939v
15	Zeng, L. C.; Zhu, J. H.; Chu, P. K.; Huang, L. C.; Wang, J. H.; Zhou, G. M.; Yu, X. F..Adv. Mater2022,34(49),2204636. doi: 10.1002/adma.202204636
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. A2016,4(3),819. doi: 10.1039/C5TA07818K
17	Zhang, B. H.; Wu, J. F.; Gu, J. K.; Li, S.; Yan, T. Y.; Gao, X. P..ACS Energy Lett2021,6(2),537. doi: 10.1021/acsenergylett.0c02527
18	Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A. Ⅲ; Skiff, W. M..J. Am. Chem. Soc1992,114(25),10024. doi: 10.1021/ja00051a040

序号	实验名称	计算案例耗时/min	课时安排
1	量子化学计算实验	15	0.5课时
2	密度泛函理论计算实验	24	1课时
3	分子动力学模拟实验	80	2课时
4	蒙特卡洛模拟实验	5	0.5课时

[1]	Xuefei Zhao, Xuhong Hu, Zhenhua Jia. Application of Theoretical and Computational Chemistry in Teaching of Friedel-Crafts Alkylation [J]. University Chemistry, 2025, 40(8): 360-367.
[2]	Xianfei Chen, Wentao Zhang, Haiying Du. Experimental Design of Computational Materials Science Based on Scientific Research Cases [J]. University Chemistry, 2025, 40(3): 52-61.
[3]	Yulian Hu, Xin Zhou, Xiaojun Han. A Virtual Simulation Experiment on the Design and Property Analysis of CO₂ Reduction Photocatalyst [J]. University Chemistry, 2025, 40(3): 30-35.
[4]	Zhenming Xu, Yibo Wang, Zhenhui Liu, Duo Chen, Mingbo Zheng, Laifa Shen. Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform [J]. University Chemistry, 2025, 40(3): 36-41.
[5]	Zhi Zhou, Yu-E Lian, Yuqing Li, Hui Gao, Wei Yi. New Insights into the Molecular Mechanism Behind Clinical Tragedies of “Cephalosporin with Alcohol” [J]. University Chemistry, 2025, 40(3): 42-51.
[6]	Xueli Mu, Lingli Han, Tao Liu. Quantum Chemical Calculation Study on the E2 Elimination Reaction of Halohydrocarbon: Designing a Computational Chemistry Experiment [J]. University Chemistry, 2025, 40(3): 68-75.
[7]	Aili Feng, Xin Lu, Peng Liu, Dongju Zhang. Computational Chemistry Study of Acid-Catalyzed Esterification Reactions between Carboxylic Acids and Alcohols [J]. University Chemistry, 2025, 40(3): 92-99.
[8]	Supin Zhao, Jing Xie. Understanding the Vibrational Stark Effect of Water Molecules Using Quantum Chemistry Calculations [J]. University Chemistry, 2025, 40(3): 178-185.
[9]	Jianfeng Yan, Yating Xiao, Xin Zuo, Caixia Lin, Yaofeng Yuan. Comprehensive Chemistry Experimental Design of Ferrocenylphenyl Derivatives [J]. University Chemistry, 2024, 39(4): 329-337.
[10]	Congying Lu, Fei Zhong, Zhenyu Yuan, Shuaibing Li, Jiayao Li, Jiewen Liu, Xianyang Hu, Liqun Sun, Rui Li, Meijuan Hu. Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation [J]. University Chemistry, 2024, 39(3): 283-293.
[11]	Ronghao Zhao, Zhiqian Huang, Yiying Yang, Rongxiu Zhu, Dongju Zhang. Application of Theoretical and Computational Chemistry in General Chemistry Curriculum: Ring-opening Reactions of 1,2-Epoxides [J]. University Chemistry, 2023, 38(8): 299-304.
[12]	Yu Liu, Jiming Zheng, Nayan Zongchen, Hong Wu, Wanqun Hu. Combining Infrared Spectroscopy Experiment with Quantum Chemical Calculations to Study Hydrogen Bond in Several Aliphatic Alcohol and CCl₄ Solutions [J]. University Chemistry, 2023, 38(8): 216-224.
[13]	Xin Chen, Hui Zhang. Application of Materials Studio and VESTA Software Packages in Electrochemistry Teaching [J]. University Chemistry, 2020, 35(9): 194-197.
[14]	Yuejie Ai. Exploration of the Computational Chemistry Assisted Teaching Model for Classroom Teaching of Inorganic Chemistry [J]. University Chemistry, 2020, 35(8): 122-128.

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

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 6

References 18

Related Articles 14

Metrics

Recommended 0