基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用

引用本文: 谢忻恬, 马思聪, 李晔飞, 商城, 刘智攀. 基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用[J]. 大学化学, 2025, 40(3): 140-147. doi: 10.12461/PKU.DXHX202405164 shu

Citation: Xintian Xie, Sicong Ma, Yefei Li, Cheng Shang, Zhipan Liu. Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design[J]. University Chemistry, 2025, 40(3): 140-147. doi: 10.12461/PKU.DXHX202405164 shu

基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用

谢忻恬 ^1, ,
马思聪 ^2, ,
李晔飞 ^1, ,
商城 ^1, ,
刘智攀 ^{1,2,
,}

1.
复旦大学化学系, 能源材料化学协同创新中心, 上海市分子催化和功能材料重点实验室, 计算物质科学教育部重点实验室, 上海 200433;
2.
中国科学院上海有机化学研究所, 金属有机化学国家重点实验室, 上海 200032

通讯作者: 刘智攀,E-mail:zpliu@fudan.edu.cn

基金项目:
国家自然科学基金(12188101,22033003,22122301,91945301,91745201)；中央高校基本科研基金(20720220011)；腾讯基金会科学探索奖

摘要: 为了更好地培养新时代化学人才，在本科生教育体系中设置相关模拟上机课程具有重要意义。本文以本课题组开发的模拟方法和软件为例，设计了两个模拟实验，即“H₂在Cu(111)表面解离反应势能面的构建”和“沸石分子筛表面酸性表征及模拟”,旨在加深化学与材料学科本科生对理论模拟的理解，感受人工智能技术带来的巨大进步。

关键词:

English

Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design

1.
Collaborative Innovation Center of Chemistry for Energy Material, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Ministry of Education, Department of Chemistry, Fudan University, Shanghai 200433, China;
2.
State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China

Corresponding author: Zhipan Liu, zpliu@fudan.edu.cn

Received Date: 27 May 2024
Revised Date: 14 August 2024
Available Online: 12 February 2025

Abstract: Integrating theoretical simulation courses into undergraduate education for chemistry and materials science is of great significance for cultivating modern chemistry talents. Using the simulation methods and software developed by our research group, we designed two simulation experiments: "Construction of the Potential Energy Surface for H₂ Dissociation on the Cu(111) Surface" and "Characterization and Simulation of Acidity on Zeolite Molecular Sieve Surfaces". These experiments aim to deepen the undergraduates’ comprehension of theoretical simulations and highlight the transformative advancements driven by artificial intelligence technology.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用

通讯作者: 刘智攀,E-mail:zpliu@fudan.edu.cn

English

Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design

Corresponding author: Zhipan Liu, zpliu@fudan.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用

通讯作者: 刘智攀,E-mail:zpliu@fudan.edu.cn

English

Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design

Corresponding author: Zhipan Liu, zpliu@fudan.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？

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