Title:
INFORMATION PROCESSING DEVICE, INFORMATION PROCESSING METHOD, AND PROGRAM
Document Type and Number:
WIPO Patent Application WO/2024/053509
Kind Code:
A1
Abstract:
[Problem] To quickly optimize a structure when a plurality of molecules are present. [Solution] This information processing device comprises a memory and a processor. The processor defines a molecule model expressing a target molecular structure, and a solid surface model, executes a simulation in which the molecule model of a single molecule is arranged on the solid surface model, obtains an adsorption site and the location and angle at which the molecule model of the single molecule approaches the solid surface model, executes a simulation in which the plurality of molecule models are adsorbed to a plurality of the adsorption sites, and obtains the structure and adsorption energy distribution when the molecule model of the polymolecule is adsorbed to the solid surface model.
More Like This:
Inventors:
ONODERA TASUKU (JP)
Application Number:
PCT/JP2023/031492
Publication Date:
March 14, 2024
Filing Date:
August 30, 2023
Export Citation:
Assignee:
ENEOS CORP (JP)
International Classes:
G16Z99/00; G16C20/00
Foreign References:
| JPH08194684A | 1996-07-30 |
Other References:
DAISUKE OKANOHARA: "General-purpose atomic level simulator Matlantis using AI", NIKKEI ROBOTICS, no. 74, 1 September 2021 (2021-09-01), pages 36 - 39, XP009545361, ISSN: 2189-5783
MONTI SUSANNA, LI CUI, CARRAVETTA VINCENZO: "Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110)", THE JOURNAL OF PHYSICAL CHEMISTRY C, AMERICAN CHEMICAL SOCIETY, US, vol. 117, no. 10, 14 March 2013 (2013-03-14), US , pages 5221 - 5228, XP093147791, ISSN: 1932-7447, DOI: 10.1021/jp312828d
MONTI SUSANNA, LI CUI, CARRAVETTA VINCENZO: "Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110)", THE JOURNAL OF PHYSICAL CHEMISTRY C, AMERICAN CHEMICAL SOCIETY, US, vol. 117, no. 10, 14 March 2013 (2013-03-14), US , pages 5221 - 5228, XP093147791, ISSN: 1932-7447, DOI: 10.1021/jp312828d
Attorney, Agent or Firm:
SORIMACHI Hiroshi et al. (JP)
Download PDF: