A New Paradigm to Identify Reaction Pathways in Gas-phase
Final rept. 1 Feb 2013-30 Jan 2015
MICHIGAN UNIV ANN ARBOR DIV OF RESEARCH DEVELOPMENT AND ADMINISTRATION
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The complexity of the energy landscapes of hydrocarbon molecules during combustion processes, often composed by several hundreds of minima and even more barriers, makes the heuristic search of the most likely reactions an unfeasible task even with todays computer power. As a consequence, the main advancements in the field of combustion chemistry and kinetic mechanisms development are based on chemical intuition and trial and error procedures, which are error prone and hard to automate. In this proposal we present a new paradigm to determine reaction pathways for gas-phase species that relies on two major components molecular dynamics simulations and advanced sampling techniques. Molecular dynamics MD in conjunction with advanced sampling techniques, such as Metadynamics, are used to explore the energy landscapes of uni-molecular and bi-molecular reactions in gas phase. Starting from the fuel molecule and running several simulations from the various wells identified withMD, we can recover a network of reactions that includes a controlled number of reactions, allowing the construction of reaction pathways with the desired level of detail.
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy