Dassault Systemes Americas Corp.

Lalitha Subramanian

Kwan Skinner

Felix Hanke

Sabine Schweizer

Nick Reynolds

Reinier Akkermans

Johan Carlsson

Michael Doyle

James Wescott

Embodiments generate computer based models, e.g., computer aided design (CAD) models, of materials. One such embodiment selects at least one section of a model representing a unit of a material. In turn, at least one physical or chemical property of the model is estimated based upon a proposed modification to the selected at least one section of the model and a proposed modification to a remainder of the model representing the unit of material. This selecting and estimating is iterated until the estimated at least one physical or chemical property conforms to a user specification of the at least one physical or chemical property. In this way, such an embodiment creates a model of a subject material that conforms to user specified physical and chemical properties.

Modeling and simulating material microstructures

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.

Refractive index calculations for materials

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.

System and method for determining degradation dependent open cell voltage for cathode materials

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Newtown, PA, United States of America

Lalitha Subramanian