REACTION MECHANISM GENERATION METHOD AND REACTION MECHANISM GENERATION DEVICE
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Feb 10, 2016
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Feb 19, 2015
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A reaction mechanism generation method comprises the steps of: carrying out the molecular dynamics calculation on atoms constituting each molecule in a reaction system in every time step; when a chemical reaction occurs in the reaction system before and after the time step, identifying a reaction molecule that contributes to the chemical reaction and a generated molecule; constituting an elementary reaction constituted by the reaction molecule and the generated molecule which are related to each other on the basis of the atom-level relation between the reaction molecule and the generated molecule; and calculating a reaction rate constant of the above-constituted elementary reaction.
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