公开(公告)号：US20240371097A1

公开(公告)日：2024-11-07

申请号：US18312388

申请日：2023-05-04

Applicant: Dassault Systemes Americas Corp.

Inventor： Jaebeom Han ,  Lalitha Subramanian ,  Stephen Todd ,  Rafael Salazar-Tio ,  Ganapathi Raman Balasubramanian ,  Kwan Skinner ,  Sabine Schweizer

IPC: G06T17/20 ,  G01N15/08 ,  G06F30/25 ,  G16C20/80

Abstract: A pseudo micro computed tomography (CT-like) image of a porous material is produced. A chemistry-based 3D structure of a porous material system is generated, and a Connolly surface for the 3D structure is determined. A volume field of the 3D chemistry-based structure is calculated from the Connolly surface. A text-format file layer having layer by layer information of the volume field is generated. The text-format layer file is converted into a CT-like binary image file in the RAW format. The binary image file is converted to a black and white or grayscale images. A pore size analysis (PSA) simulation is performed to produce grain images and pore images for the porous material system.

公开(公告)号：US11442111B2

公开(公告)日：2022-09-13

申请号：US17184249

申请日：2021-02-24

Applicant: Dassault Systemes Americas Corp.

Inventor： Johan Carlsson ,  Kwan Skinner ,  Michael Doyle ,  Nick Reynolds ,  Lalitha Subramanian ,  Felix Hanke

IPC: G01R31/392 ,  G01R31/367 ,  H01M10/42 ,  H01M10/48

Abstract: An automated system and method to investigate degradation of cathode materials in batteries via atomistic simulations, and in particular by simulating the creation of atomistic defects in the cathode material, which occurs during charge cycling. A systematic procedure relates the degradation of battery performance metrics to underlying structural changes due to atomic rearrangements within the material, for example through density functional theory simulations. The performance metrics modeled with this approach include the Open Cell Voltage (OCV) as well as the discharge capacity curve.

公开(公告)号：US20240404644A1

公开(公告)日：2024-12-05

申请号：US18325787

申请日：2023-05-30

Applicant: Dassault Systemes Americas Corp.

Inventor： Johannes Alfred Hugo Schwöbel ,  Sabine Schweizer ,  Kwan Skinner ,  Lalitha Subramanian

IPC: G16C10/00 ,  G06N3/045 ,  G06N3/048 ,  G06N3/08 ,  G16C20/30 ,  G16C20/70

Abstract: Embodiments determine properties of a molecule in an environment. One such embodiment constructs one or more three-dimensional (3D) structure models that indicate positions of atoms of the molecule. For each of the constructed one or more 3D structure models: (i) a surface model is generated that represents the environment, where the surface model includes a plurality of segments and the generated surface model defines a relationship between the indicated positions of the atoms of the 3D structure model and the plurality of segments and (ii) using a machine learning model, charge (e.g., electric charge) and chemical potential of each segment of the plurality of segments are predicted based on the 3D structure model and the generated surface model. An embodiment further predicts, using a supplemental machine learning model, energy corresponding to the 3D structure model based on the 3D structure model and the generated surface model.

公开(公告)号：US20210286015A1

公开(公告)日：2021-09-16

申请号：US17184249

申请日：2021-02-24

Applicant: Dassault Systemes Americas Corp.

Inventor： Johan Carlsson ,  Kwan Skinner ,  Michael Doyle ,  Nick Reynolds ,  Lalitha Subramanian ,  Felix Hanke

IPC: G01R31/392 ,  H01M10/48 ,  H01M10/42 ,  G01R31/367

Abstract: An automated system and method to investigate degradation of cathode materials in batteries via atomistic simulations, and in particular by simulating the creation of atomistic defects in the cathode material, which occurs during charge cycling. A systematic procedure relates the degradation of battery performance metrics to underlying structural changes due to atomic rearrangements within the material, for example through density functional theory simulations. The performance metrics modeled with this approach include the Open Cell Voltage (OCV) as well as the discharge capacity curve.

公开(公告)号：US20240053524A1

公开(公告)日：2024-02-15

申请号：US17818469

申请日：2022-08-09

Applicant: Dassault Systemes Americas Corp.

Inventor： Sabine Schweizer ,  Kwan Skinner ,  Lalitha Subramanian

IPC: G02B5/30

CPC classification number: G02B5/3083 ,  G02B5/305

Abstract: Embodiments calculate birefringence of materials. One such embodiment builds one or more three-dimensional structure models of one or more compounds forming a material. Each built three-dimensional structure model is aligned along a molecular axis and one or more tilt angles are set for each aligned three-dimensional structure model. A molecular polarizability tensor for each three-dimensional structure model with the set tilt angles is then calculated. An embodiment accounts for anisotropy by measuring the width and length of each model with the set tilt angles to determine aspect ratios. To continue, birefringence of the material is calculated based on the determined molecular polarizability tensors of the one or more models. Embodiments can be employed for simulating, optimizing, and designing real-world objects, e.g., in an optimization to select a material for a phone display that conforms with performance/manufacturing requirements.

公开(公告)号：US12032192B2

公开(公告)日：2024-07-09

申请号：US17818469

申请日：2022-08-09

Applicant: Dassault Systemes Americas Corp.

Inventor： Sabine Schweizer ,  Kwan Skinner ,  Lalitha Subramanian

IPC: G02B5/30 ,  G01N21/21 ,  G01N21/23

CPC classification number: G02B5/3083 ,  G01N21/21 ,  G01N21/23 ,  G02B5/305

Abstract: Embodiments calculate birefringence of materials. One such embodiment builds one or more three-dimensional structure models of one or more compounds forming a material. Each built three-dimensional structure model is aligned along a molecular axis and one or more tilt angles are set for each aligned three-dimensional structure model. A molecular polarizability tensor for each three-dimensional structure model with the set tilt angles is then calculated. An embodiment accounts for anisotropy by measuring the width and length of each model with the set tilt angles to determine aspect ratios. To continue, birefringence of the material is calculated based on the determined molecular polarizability tensors of the one or more models. Embodiments can be employed for simulating, optimizing, and designing real-world objects, e.g., in an optimization to select a material for a phone display that conforms with performance/manufacturing requirements.