Virtual Kinetic Laboratory

建议标题：ITR：虚拟动力学实验室建议编号：CTS-0112306主要研究人员：TANH Truong研究所：犹他州大学建议建立一个在线虚拟动力学实验室(VKLab)，这是一个集成的基于网络的问题解决环境，具有可视化和实验数据验证，用于反应动力学的研究和教学。建议期间的具体目标是：1)设计VKLab服务器页面和基础设施；2)开发用于存储和检索分子物种的结构和热力学性质以及化学反应动力学性质的化学信息管理系统；3)开发使用用户提供的势能面或基团加和方法计算单个分子和反应的热力学性质的工具；3)开发用于计算基元反应的温度和压力依赖的速率常数的从头算动力学工具；4)开发复杂反应的自动生成机制；5)与现有的机制敏感性分析和还原工具接口。VKLab的成功开发将提供一个环境，在这个环境中，科学或工程领域的研究人员和学生可以进行化学热力学和反应动力学方面的研究或学习计算方法，获取信息和计算资源，而不受物理和地理位置、年龄、物理限制和个人时间表的影响。

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.