CAREER: Theory of Transition-Metal Oxide and Carbide Surfaces and Nanocrystals and "Virtual Labs" for Undergraduates

职业：过渡金属氧化物和碳化物表面和纳米晶体理论以及本科生“虚拟实验室”

• 批准号: 0094199
• 负责人: Steven Lewis
• 金额: --
• 依托单位: University of Georgia Research Foundation Inc
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-04-01 至 2008-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0094199&HistoricalAwards=false
• 关键词: CAREER; Theory; Transition; Metal; Oxide

0094199LewisThis CAREER award focuses on three topics: (1) the study of the exchange of matter between the surface and bulk of transition-metal-oxides mediated by defect diffusion using density functional theory and kinetic Monte Carlo techniques, (2) ab inito molecular dynamics will be used to investigate the effect of lattice defects on transition-metal-oxide surface chemistry, and (3) the study of transition-metal-carbide and -oxide nanocrystals. The educational component involves developing "virtual labs" and introducing them into the undergraduate physics curriculum. Web-based software modules that provide a student friendly environment for simulating fundamental physical phenomena would be developed in three areas: (1) coupled oscillators, (2) activated processes, and (3) waves.%%%This is a CAREER award to support fundamental theoretical research and education on transition-metal-oxide surfaces and clusters of atoms, specifically transition-metal-carbide and -oxide clusters. Computational electronic structure methods together with atomistic simulation techniques would be used to carry out the research. The PI will also develop web-based simulation modules that illustrate fundamental physical principles. These will be integrated into the undergraduate curriculum.***

这个职业奖主要关注三个主题：(1)利用密度泛函理论和动力学蒙特卡罗技术研究由缺陷扩散介导的过渡金属氧化物表面和本体之间的物质交换；(2)利用分子动力学研究晶格缺陷对过渡金属氧化物表面化学的影响；(3)过渡金属碳化物和氧化物纳米晶体的研究。教育部分包括开发“虚拟实验室”，并将其引入本科物理课程。基于网络的软件模块为学生模拟基本物理现象提供了一个友好的环境，将在三个方面进行开发：(1)耦合振荡器，(2)激活过程，(3)波。这是一个CAREER奖，用于支持过渡金属氧化物表面和原子团簇的基础理论研究和教育，特别是过渡金属碳化物和-氧化物团簇。将采用计算电子结构方法和原子模拟技术进行研究。PI还将开发基于网络的模拟模块，以说明基本的物理原理。这些课程将被纳入本科课程