18682237. SIMULATION DEVICE, SIMULATION METHOD, AND SIMULATION PROGRAM (RESONAC CORPORATION)

SIMULATION DEVICE, SIMULATION METHOD, AND SIMULATION PROGRAM

Organization Name

RESONAC CORPORATION

Inventor(s)

Teruo Hirakawa of Tokyo JP

Suguru Sakaguchi of Tokyo JP

Yoshishige Okuno of Tokyo JP

SIMULATION DEVICE, SIMULATION METHOD, AND SIMULATION PROGRAM

This abstract first appeared for US patent application 18682237 titled 'SIMULATION DEVICE, SIMULATION METHOD, AND SIMULATION PROGRAM

Original Abstract Submitted

A simulation device includes a determination unit configured to compute a distance between an atom forming a first molecule and an atom forming a second molecule while performing a molecular dynamics computation, and determine whether or not the first molecule and the second molecule are in close proximity of each other, an imparting unit configured to impart a parameter for increasing a reaction probability with respect to the first molecule and/or the second molecule in a case where the determination unit determines that the first molecule and the second molecule are in close proximity of each other, an elementary reaction generation unit configured to generate an elementary reaction in a transition state, based on a chemical reaction identified in the molecular dynamics computation, and a reaction rate constant computation unit configured to compute a reaction rate constant of the generated elementary reaction.