SIMULATION DEVICE, SIMULATION METHOD, AND SIMULATION PROGRAM

    公开(公告)号:EP4398256A1

    公开(公告)日:2024-07-10

    申请号:EP22864243.5

    申请日:2022-08-16

    CPC classification number: G16Z99/00 G16C10/00

    Abstract: Measures are taken to perform a more useful analysis when analyzing a reaction mechanism by a molecular dynamics computation. 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.

    RECOMMENDATION DATA GENERATION DEVICE, CONTROL METHOD, AND NON-TRANSITORY COMPUTER-READABLE MEDIUM

    公开(公告)号:EP4310717A1

    公开(公告)日:2024-01-24

    申请号:EP22770965.6

    申请日:2022-02-14

    Abstract: A recommendation data generation apparatus (2000) acquires material specification information (10) representing a material specification of a material (60) and physical property information (20) representing a physical property of a product (70). The recommendation data generation apparatus (2000) generates a self-organizing map (30) by using the physical property information (20). Each node on the self-organizing map (30) is assigned a position in a map space and a physical property vector representing a physical property. The recommendation data generation apparatus (2000) assigns each node a specification vector representing the material specification by using the material specification information (10). The recommendation data generation apparatus (2000) acquires target information (80) representing a desired physical property, and detects a target node to which a physical property vector matching that physical property is assigned. The recommendation data generation apparatus (2000) generates, by using the specification vector assigned to the target node, recommendation data (90) representing the material specification with which a product (70) having a desired physical property can be generated.

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