Title:
SIMULATION DEVICE, SIMULATION METHOD, AND SIMULATION PROGRAM
Document Type and Number:
WIPO Patent Application WO/2023/032658
Kind Code:
A1
Abstract:
The present invention makes it possible to more usefully analyze a reaction mechanism by means of molecular dynamics calculation. This simulation device comprises: a determination unit which calculates, during the execution of molecular dynamics calculation, the distance between atoms constituting a first molecule and atoms constituting a second molecule, and determines whether the first molecule and the second molecule are in proximity; an imparting unit which, when the first and second molecules are determined to be in proximity by the determination unit, imparts a parameter increasing a reaction probability to the first molecule and/or the second molecule; an elementary reaction construction unit which constructs an elementary reaction in a transition state on the basis of a chemical reaction specified in the molecular dynamics calculation; and a reaction rate constant calculation unit which calculates a reaction rate constant of the constructed elementary reaction.
Inventors:
HIRAKAWA TERUO (JP)
SAKAGUCHI SUGURU (JP)
OKUNO YOSHISHIGE (JP)
SAKAGUCHI SUGURU (JP)
OKUNO YOSHISHIGE (JP)
Application Number:
PCT/JP2022/030968
Publication Date:
March 09, 2023
Filing Date:
August 16, 2022
Export Citation:
Assignee:
RESONAC CORP (JP)
International Classes:
G16C10/00; G16Z99/00
Domestic Patent References:
| WO2016133002A1 | 2016-08-25 | |||
| WO2016133002A1 | 2016-08-25 |
Foreign References:
| JP2000107593A | 2000-04-18 | |||
| JP2007316976A | 2007-12-06 | |||
| JP2005034843A | 2005-02-10 | |||
| JP2021142374A | 2021-09-24 |
Other References:
MIURA, RYUJI; TSUBOI, HIDEYUKI; KOYAMA, MICHIHISA; ENDO, AKIRA; KUBO, MOMOJI; DEL CARPIO, CARLOS A.; MIYAMOTO, AKIRA: "Development and Application of a Classical Molecular Dynamics Calculation Program Implementing a Function to Express Chemical Reaction Processes", IEICE TECHNICAL REPORT, vol. 105 (SDM2005-185), no. 318, 30 September 2005 (2005-09-30), pages 27 - 29, XP009544287
Attorney, Agent or Firm:
ITOH, Tadashige et al. (JP)
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