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

0094199刘易斯这个职业生涯奖侧重于三个主题：（1）利用密度泛函理论和动力学Monte Carlo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）从头算分子动力学将用于研究晶格缺陷对过渡金属氧化物表面化学的影响，过渡金属碳化物和氧化物纳米晶的研究。 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，提供了一个学生友好的环境，模拟基本的物理现象将在三个领域：（1）耦合振荡器，（2）激活过程，和（3）波。这是一个职业奖，以支持过渡金属氧化物表面和原子簇，特别是过渡金属碳化物和氧化物簇的基础理论研究和教育。 计算电子结构方法与原子模拟技术将被用来进行研究。 PI还将开发基于网络的模拟模块，以说明基本的物理原理。这些课程将纳入本科课程。*

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.***