MRI: Hardware for Computational Chemistry of Reaction Mechanisms Related to Energy and the Environment

MRI：与能源和环境相关的反应机制的计算化学硬件

基本信息

批准号：
1229406
负责人：
George Heard
金额：
$ 11.48万
依托单位：
University of North Carolina at Asheville
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2012
资助国家：
美国
起止时间：
2012-09-01 至 2017-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1229406&HistoricalAwards=false
关键词：
MRI Hardware Computational Chemistry Reaction

项目摘要

With this award from the Major Research Instrumentation Program, Professor George Heard from University of North Carolina Asheville and colleagues Bert Holmes and Sally Wasileski will acquire a 480-core computer cluster with a set of terminals. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) substituent effects for the 1,2-FCl interchange reaction; (b) computational investigation of the 1,2-interchange reaction of halogens and pseudo-halogens; (c) computational investigation of the Wagner-Meerwein rearrangement mechanism; (d) computational investigation of catalytic reaction mechanisms for hydrogen generation from alcohols; (e) 1,1-HX elimination reactions of halogenated ethanes; and (f) studies of the rearrangement and elimination processes using the Quantum Theory of Atoms In Molecules (QTAIM).Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at the University of North Carolina Asheville.

凭借重大研究仪器计划的这一奖项，北卡罗来纳大学阿什维尔分校的 George Heard 教授及其同事 Bert Holmes 和 Sally Wasileski 将获得一个带有一组终端的 480 核计算机集群。该提案旨在加强各级研究培训和教育，特别是在以下领域：(a) 1,2-FCl 交换反应的取代基效应； (b) 卤素和拟卤素的 1,2-交换反应的计算研究； (c) Wagner-Meerwein 重排机制的计算研究； (d) 醇类产氢催化反应机制的计算研究； (e) 卤代乙烷的 1,1-HX 消除反应； (f) 使用分子中原子量子理论 (QTAIM) 研究重排和消除过程。化学家和生物化学家使用计算机系统和计算机集群，利用理论模型和程序研究化学物质和材料的反应和性质。计算机计算通常与实验数据一起用于建模和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。该资源将用于北卡罗来纳大学阿什维尔分校的本科生和教师的研究和课程作业。