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Virtual Kinetic Laboratory

虚拟动力学实验室

基本信息

批准号：
0112306
负责人：
Thanh Truong
金额：
$ 20万
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：
2001
资助国家：
美国
起止时间：
2001-09-01 至 2003-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0112306&HistoricalAwards=false
关键词：
Virtual Kinetic Laboratory

项目摘要

Proposal Title: ITR: Virtual Kinetic LaboratoryProposal Number: CTS-0112306Principal Investigator: Thanh TruongInstitution: University Of UtahThe creation of an on-line Virtual Kinetic Laboratory (VKLab), an integrated web-based problem-solving environment with visualization and experimental data verification for research and education in reaction kinetics, is proposed. The specific objectives for the proposed period are 1) to design the VKLab server page and infrastructure; 2) to develop a chemical information management system for storage and retrieval of structural and thermodynamic properties of molecular species, and kinetic properties of chemical reactions; 3) to develop tools for calculating thermodynamic properties of individual molecules and reactions by using the user-supplied potential energy surface or group-additivity approach; 3) to develop ab initio dynamics tools for calculating both temperature and pressure dependent rate constants of elementary reactions; 4) to develop an automatic mechanism generation of complex reactions; 5) to interface VKLab with existing tools for mechanism sensitivity analysis and reduction. Successful development of VKLab will provide an environment in which researchers and students in science or engineering can perform research or learn computational methods in chemical thermodynamics and reaction kinetics, access information, and computational resources regardless of physical and geographic location, age, physical limitation, and personal schedule.

提案标题：ITR：虚拟动力学验证提案编号：CTS-0112306主要研究者：Thanh Truong机构： UtahThe创建一个在线虚拟动力学实验室（VKLab），一个集成的基于Web的问题解决环境与可视化和实验数据验证的研究和教育的反应动力学，提出。拟议期间的具体目标是：1）设计VKLab服务器页面和基础设施; 2）开发化学信息管理系统，用于存储和检索分子种类的结构和热力学性质以及化学反应的动力学性质; 3）开发计算单个分子和反应的热力学性质的工具，提供势能面或基团加和方法; 3）开发从头算动力学工具，用于计算温度和压力相关的基元反应速率常数; 4）开发复杂反应的自动机制生成; 5）将VKLab与现有工具连接，用于机制敏感性分析和还原。 VKLab的成功开发将为科学或工程领域的研究人员和学生提供一个环境，使他们可以在化学热力学和反应动力学方面进行研究或学习计算方法，访问信息和计算资源，而不受物理和地理位置，年龄，身体限制和个人日程安排的影响。