Scalable Molecular Simulation of Electrolyte Solutions with Quantum Chemical Accuracy

Explore a groundbreaking lecture on advancing molecular dynamics simulations of electrolyte solutions using Neural Network Potentials trained on Density Functional Theory calculations. Delve into the revolutionary approach that combines quantum chemical accuracy with computational efficiency to predict properties of electrolyte solutions. Learn about the application of this technique to lithium chloride, potassium chloride, and lithium bromide in water, revealing novel insights such as the formation of a previously unknown Li cation dimer. Discover how coarse-grained continuum solvent molecular simulations can access longer timescales and reproduce crystal phase behavior and infinite dilution pairing free energies. Gain valuable knowledge on the potential scalability of this approach for determining electrolyte solution properties across a wide range of conditions and compositions beyond experimental limitations.

- Intro + Background
- Workflow
- Experiments
- Implications + Conclusions
- Q+A