Molecular Modelling and Learning Through the Undergraduate Years

本科阶段的分子建模和学习

• 批准号: 9551312
• 负责人: C Peter Lillya
• 金额: $ 5万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-07-01 至 1997-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9551312&HistoricalAwards=false
• 关键词: Molecular; Modelling; Learning; Through; Undergraduate

This project is using the computational and graphic power of microcomputers and workstations to allow students in the chemistry curriculum to investigate molecular structure and dynamics. This activity is part of laboratory courses, and interactive software allows students to conduct their investigations as experiments. Beginning a coherent three-year program, the first year stresses learning how to think at the molecular level and becoming familiar with different representations of molecules. The second year, organic and inorganic laboratories focus on the development of sound knowledge of force-field models and energy minimization. Molecular orbital models are being introduced and used to investigate spectral properties. The third-year physical chemistry laboratory is introducing ab initio MO methods and integrating and comparison of the different models available. Learning about the limitations of the models and where and why they fail helps students appreciate the approximate nature of scientific models.

该项目利用微型计算机和工作站的计算和图形能力，让化学课程的学生研究分子结构和动力学。 这项活动是实验室课程的一部分，交互式软件允许学生将他们的调查作为实验进行。 开始一个连贯的三年计划，第一年强调学习如何在分子水平上思考并熟悉分子的不同表示。 第二年，有机和无机实验室重点发展力场模型和能量最小化的良好知识。 分子轨道模型被引入并用于研究光谱特性。 第三年的物理化学实验室正在引入从头开始的 MO 方法，并对可用的不同模型进行整合和比较。 了解模型的局限性以及它们失败的地点和原因有助于学生理解科学模型的近似性质。