Toyota has been conducting research at the ALS since 2010 in an effort to gain insight into the chemistry of electrolytes for use in magnesium-ion batteries. However, there is a certain limit to what Toyota can do with liquid-based samples by just looking at the spectra obtained at the beamline. Toyota wants to accelerate the process by simulating what the spectra would look like and developing new ideas based on those simulations in order to add some validation to their ALS experimental research. To accomplish this, Toyota turned to the director of the Molecular Foundry’s Theory of Nanostructured Materials Facility, David Prendergast.
The Foundry’s Theory Facility is able to directly simulate many of the experiments at the ALS with predictive capabilities that enable scientists to revise experiments and complete their research more efficiently. These computationally intensive studies employ molecular dynamics and direct spectral simulations performed on Foundry computing resources and at the National Energy Research Scientific Computing Center (NERSC), another of Berkeley Lab’s DOE user facilities.