大学化学 >> 2025, Vol. 40 >> Issue (3): 36-41.doi: 10.12461/PKU.DXHX202403096

所属专题： 理论与计算化学在化学及其交叉学科教学中的应用

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基于Bohrium科学计算云平台的计算材料学和计算化学课程实验设计

许真铭1, 王一博2, 刘振辉1, 陈铎1, 郑明波1, 申来法1   

  1. 1 南京航空航天大学材料科学与技术学院, 南京 210016;
    2 北京深势科技有限公司, 北京 100089
  • 收稿日期:2024-03-27 录用日期:2024-05-28 发布日期:2025-03-19
  • 通讯作者: 申来法 E-mail:lfshen@nuaa.edu.cn
  • 基金资助:
    教育部产学合作协同育人项目(230807576291840)；江苏省学位与研究生教育教学改革课题(JGKT24_C006)；南京航空航天大学研究生教育教学改革研究项目(2024YJXGG25)；南京航空航天大学研究生教育教学改革专项(优质教学资源建设)项目(2024YJXGG-C08,2024YJXGGB11)

Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform

Zhenming Xu1, Yibo Wang2, Zhenhui Liu1, Duo Chen1, Mingbo Zheng1, Laifa Shen1   

  1. 1 College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;
    2 Beijing Shenshi Technology Co., Ltd., Beijing 100089, China
  • Received:2024-03-27 Accepted:2024-05-28 Published:2025-03-19
  • Contact: Laifa Shen E-mail:lfshen@nuaa.edu.cn

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摘要： Bohrium科学计算云平台具有易配置计算环境、易部署安装软件、易成员协作和计算资源充沛等优势，可解决传统计算模拟课程教学中的软件安装、理论和实践割裂等问题，为材料和化学计算模拟课程教学提供极大便利，可显著提高课程教学效率。本文重点介绍Bohrium平台的特色以及教学优势，并展示基于Bohrium平台的分子建模、分子动力学模拟等实验案例设计。

关键词: Bohrium计算平台, 计算模拟设计, 结构建模, 分子动力学模拟

Abstract: The Bohrium scientific computing cloud platform offers several advantages, including easily configurable computing environments, straightforward software installation, seamless member collaboration, and abundant computing resources. These features address common issues in traditional computational simulation courses, such as software installation difficulties and the disconnect between theory learning and practical application. The platform provides significant convenience for teaching computational simulations in materials science and chemistry, thereby greatly improving teaching efficiency. This paper highlights the features and educational advantages of the Bohrium platform, and demonstrates the design of experimental cases, including molecular modeling and molecular dynamics simulation based on the Bohrium platform.

Key words: Bohrium computing platform, Computational simulation design, Structural modeling, Molecular dynamics simulation