Applications of High Throughput Materials Simulations Methods for Developing Materials for Alternative Energy Applications

In recent years, the use of molecular modeling and simulation has increased in areas such chemicals, pharmaceuticals, polymers and composites, catalysis and more recently in alternative energy applications.  Quantum mechanics simulation methods allow researchers to better understand atomic structure, predict chemical reactivity, understand surface chemistry, and to interpret analytical spectroscopic data.  The Accelrys Enterprise platform allows researchers to create workflows in order to automate the setup, execution, and analysis of simulations in order to screen materials quickly.  The platform also provides methods to store simulation results and mine the data to identify correlations, build predictive models and gain knowledge of the systems of interest.  Statistical approaches such as multi-weighted optimization can be applied to mine the results of simulations to identify compounds or materials that satisfy a number of target objectives.  Examples of scientific workflows for screening new materials for fuel cell catalysts and lithium ion battier additives will be discussed, and results from the use of the platform for performing high throughput simulations for screening materials will be illustrated.