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    Neural network force field computational training routines for molecular dynamics computer simulations
    2.
    发明授权
    Neural network force field computational training routines for molecular dynamics computer simulations 有权

    公开(公告)号：US12094580B2

    公开(公告)日：2024-09-17

    申请号：US17484448

    申请日：2021-09-24

    Applicant: Robert Bosch GmbH

    Inventor： Karthik Ganeshan ,  Karim Gadelrab ,  Mordechai Kornbluth ,  Jonathan Mailoa

    IPC: G16C20/70 ,  G06N3/08 ,  G16C60/00

    CPC classification number: G16C20/70 ,  G06N3/08 ,  G16C60/00

    Abstract: A computational method for training a neural network force field (NNFF) configured to simulate molecular and/or atomic motion within a material system. The method includes the step of receiving molecular structure data of a molecule in the material system. The method also includes optimizing a geometry of the molecule using the molecular structure data and a density functional theory (DFT) simulation to obtain DFT optimized geometry data. The method further includes optimizing the geometry of the molecule using the molecular structure data and a classical force field (FF) simulation to obtain FF optimized geometry data. The method also includes outputting NNFF training data comprised of the DFT optimized geometry data and the FF optimized geometry data. The NNFF training data is configured to train an NNFF for simulating molecular and/or atomic molecular and/or atomic motion within the material system.

    Fuel cell electrode catalyst layer coating
    7.
    发明授权
    Fuel cell electrode catalyst layer coating 有权

    公开(公告)号：US11145875B2

    公开(公告)日：2021-10-12

    申请号：US16544511

    申请日：2019-08-19

    Applicant: Robert Bosch GmbH

    Inventor： Soo Kim ,  Jonathan Mailoa ,  Mordechai Kornbluth ,  Yelena Gorlin ,  Georgy Samsonidze ,  Boris Kozinsky ,  Nathan Craig

    IPC: H01M4/92 ,  H01M8/1018

    Abstract: A fuel cell first and second electrode catalyst layers and a polymer electrolyte membrane (PEM) situated therebetween. A graphene-based material coated onto a first and/or second surface of the first and/or second electrode catalyst layers. The graphene-based material has a number of defects including a number of quad-vacancy (QV) defects formed by a vacancy of four adjacent carbon atoms in the graphene-based material. The number of QV defects are configured to mitigate dissolution of the first and/or second catalyst materials through the first and/or second surface of the first and/or second electrode catalyst layers.

    Catalyst materials for a fuel cell stack
    9.
    发明授权
    Catalyst materials for a fuel cell stack 有权

    公开(公告)号：US11894566B2

    公开(公告)日：2024-02-06

    申请号：US15930074

    申请日：2020-05-12

    Applicant: Robert Bosch GmbH

    Inventor： Soo Kim ,  Jonathan Mailoa ,  Ulrich Berner ,  Nathan Craig ,  Charles Tuffile

    IPC: H01M4/92 ,  H01M8/1004 ,  H01M8/0438 ,  H01M8/2483

    CPC classification number: H01M4/921 ,  H01M8/04388 ,  H01M8/04395 ,  H01M8/1004 ,  H01M8/2483

    Abstract: A fuel cell stack includes a first end region, a second end region, and a middle region. At least one of a first number of fuel cell units in the first end region is a first fuel cell unit including a membrane electrode assembly (MEA) with a first catalyst material on either or both an anode and a cathode of the first fuel cell unit. At least one of a second number of fuel cell units in the second end region is a second fuel cell unit including an MEA with a second catalyst material on either or both an anode and a cathode of the first fuel cell unit. The middle region is situated between the first and the second end region. At least one of a third number of fuel cell units in the middle region is a third fuel cell unit including an MEA with a third catalyst material on either or both an anode and a cathode of the first fuel cell unit. At least one of the first, the second, and the third catalyst material are different.

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