CAREER: Theoretical Investigations of Chemical Processes in Bulk Crystals and on Surfaces

Mark Tuckerman获得了理论和计算化学计划颁发的职业奖，该计划利用从头算分子动力学和路径积分分子动力学研究强酸/碱水合物和天然气水合物晶体中的氢键和质子转移。他还将使用密度泛函理论方法研究半导体表面上碳氢化合物的脱水和Diels-Alders反应所涉及的表面化学。塔克曼的教学计划包括将他的研究和跨学科背景整合到研究生统计力学和本科新生化学课程的课程中。计算机模拟的图形可视化将用于本科生水平。研究生将学习模拟并将这些技术应用于实际问题。尽管大多数技术上重要的化学过程发生在凝聚相中，通常使用非均相催化剂，但人们对这些过程的详细分子性质知之甚少。直到最近，现代理论方法才被应用于凝聚相化学反应的微观细节。塔克曼的研究计划旨在使用现代从头计算方法，使用大规模并行计算机来研究这些过程，从而加深我们对此类系统分子细节的理论理解。

Mark Tuckerman is supported by a CAREER award from the Theoretical and Computational Chemistry Program to study hydrogen bonding and proton transfer in strong acid/base hydrates and gas hydrate crystals using ab initio molecular dynamics and path integral molecular dynamics. He will also use density functional theoretical methods to study the surface chemistry involved in dehydration and Diels-Alders reactions of hydrocarbons on semiconductor surfaces. Tuckerman's teaching plan involves an integration of his research and interdisciplinary background into the curricula of graduate statistical mechanics and undergraduate freshman chemistry courses. Graphic visualization of computer simulations will be used at the undergraduate level. Graduate students will be taught simulations and apply the techniques to realistic problems.Although most technologically important chemical processes occur in condensed phases, often with the use of a heterogeneous catalyst, little is known about the detailed molecular nature of these processes. Only recently have modern theoretical methods been applied to the microscopic details of chemical reactions in condensed phases. Tuckerman's research program is designed to use modern ab initio computational approaches, employing massively parallel computers, to study such processes thus deepening our theoretical understanding of the molecular details of such systems.