Virtual Kinetic Laboratory

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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.