Virtual testing for advanced battery material modeling

Powering the future with advanced batteries is no small feat. The key challenges lie in enhancing energy density to pack more power, enabling rapid charging to reduce downtime, and minimizing degradation to ensure long-lasting performance and reliability. Understanding the operation of a battery cell at the materials level is essential for creating new battery solutions. Battery manufacturers rely heavily on experimental techniques to determine battery material properties, which are time-consuming, resource-intensive, and often involve trial and error.

Virtually design new materials with desired properties using multiscale computational chemistry simulations

This webinar will explain how Simcenter Culgi employs virtual testing techniques to design the complete chemistry of a battery cell. Through industrial use cases on battery material formulations, our experts will demonstrate how to integrate materials information from detailed scale models, such as molecular-scale modeling, to the cell level or higher, including cell electrodes and electrolytes.

They will demonstrate how automated parameterization helps design innovative solutions, adapt to changes, and explore chemical space. They will also show how coarse-grained simulations and automatic molecule charge parameterization improve modeling accuracy.

Key topics and takeaways:

• Explore the power of computational chemistry in battery materials design and characterization
• Understand how to bridge the gap between length and timescale simulations
• Gain insights into material interactions and behaviors at usage conditions
• Benefit from an automated fragmentation and parametrization procedure

This battery material modeling webinar targets computational chemists, R&D material scientists, and chemical data engineers/scientists looking for a way to obtain parameters for battery models or to understand observed behaviors by leveraging on a molecular, detailed level of representation.