Theoretical Studies of Condensed Phase Chemical Processes

Glenn Martyna获得教师早期职业发展奖 从理论和计算化学计划，研究 在凝聚相中化学反应的微观方面， 理论方法和高速计算机。本研究的目的 是利用和测试这些现代计算建模方法， 并与实验结果进行比较。反应 许多不同的环境，从表面限定的几何形状到 将研究本体溶液。 特别是电子领域的问题 溶剂化，溶液中的化学反应，以及结构和功能 将研究沸石。 教育计划将包括 Martyna的部分研究作为第一学期的补充 研究生统计力学课程和本科第一学期 普通化学课程 在这两种情况下， 的计算机模拟将被用来补充标准 课程，提高学生对化学的兴趣。 研究凝聚态中的化学反应将很快成为可能。 相在微观水平上使用现代理论技术和高 高速计算机 反应性将在许多不同的 环境，包括表面、本体溶剂、受限几何形状 如在沸石和簇中发现的。 模拟的类型 被Martyna雇用最终会带来许多改善， 化工新材料的开发和生产。

Glenn Martyna is supported by a Faculty Early Career Development Award from the Theoretical and Computational Chemistry program to study the microscopic aspects of chemical reactions in the condensed phase using theoretical methods and high speed computers. The goal of this research is to exploit and test these modern computational modeling methods on large systems and to compare the results with experiment. Reactions in many different environments ranging from surface confined geometries to bulk solution will be studied. In particular, problems in electron solvation, chemical reactions in solution, and the structure and function of zeolites will be studied. The education plan will incorporate portions of Martyna's research as a supplement to both a first semester graduate Statistical Mechanics course and a first semester undergraduate General Chemistry course. In both cases, the visual microscopic nature of the computer simulations will be used to complement the standard curriculum and increase the student's interest in chemistry. It will soon become possible to study chemical reactions in the condensed phase on a microscopic level using modern theoretical techniques and high speed computers. Reactivity will be examined in many different environments including surfaces, bulk solvent, in confined geometries such as found in zeolites, and in clusters. Simulations of the type being employed by Martyna will ultimately lead to many improvements in the development and manufacturing of new chemical materials.