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Theoretical Studies of Chemical Processes in Clusters, in Solution, at Solid-Gas and Solid-Liquid Interfaces

团簇、溶液、固-气和固-液界面化学过程的理论研究

基本信息

批准号：
9817918
负责人：
Thanh Truong
金额：
$ 31.55万
依托单位：
University of Utah
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1999
资助国家：
美国
起止时间：
1999-03-01 至 2002-02-28
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9817918&HistoricalAwards=false
关键词：
Theoretical Studies Chemical Processes Clusters

项目摘要

Thanh Truong of the University of Utah is supported by the Theoretical and Computational Chemistry Program to understand how the structure, reactivity, and mechanism of a given physical or chemical process are affected in clusters, in solution, on surfaces, and at solid-liquid interfaces. Three complementary research directions are being pursued: microsolvation, solvation, and interfacial chemistry, along with projects in applications and methodological development in each. Applications include dissociation of sodium chloride in hydrated clusters, the role of aqueous solvent on organic reactions, and the adsorption mode of water at metal oxide surfaces. New techniques include perturbative Monte Carlo simulation within the Effective Fragment Method, the Generalized Conductor-like Screening Model, and the Combined Embedded Cluster at the Interface with Liquid Approach.This research plans to improve our fundamental understanding at the molecular level of environmental effects on important physical and chemical processes. A systematic series of theoretical and computational projects are pursued at increasing levels of complexity to address how reactions proceed in solution and at solid-liquid interfaces, and how they differ from those in the gas phase. The multidisciplinary nature of this research facilitates the training of new scientists by providing a broad background in theoretical chemistry and physics through a problem-solving orientation.

犹他州大学的Thanh Truong得到了理论和计算化学项目的支持，以了解给定物理或化学过程的结构，反应性和机制如何在团簇，溶液，表面和固液界面中受到影响。三个互补的研究方向正在进行：微溶剂化，溶剂化，和界面化学，沿着项目的应用和方法的发展。应用包括氯化钠在水合簇中的解离，水溶剂对有机反应的作用，以及水在金属氧化物表面的吸附模式。新技术包括有效碎片方法中的微扰蒙特卡罗模拟、广义类导体屏蔽模型和液体界面上的组合嵌入团簇方法。这项研究计划在分子水平上提高我们对重要物理和化学过程的环境效应的基本理解。一系列系统的理论和计算项目追求越来越复杂的水平，以解决反应如何在溶液中进行，并在固液界面，以及它们如何不同于那些在气相中。这项研究的多学科性质，通过解决问题的方向提供理论化学和物理学的广泛背景，促进了新科学家的培训。