Computational Energy Sciences research at ORNL encompasses many important aspects of design and development of energy devices and materials. We focus on numerical methods development and implementation, verification and validation of multiscale (atomistic, micro, meso and continuum) and multiphysics (charge and mass transport, chemical and electrochemical kinetics, thermal transport and mechanics) models that are inherent to various energy materials and devices. We primarily work on computational models that utilize desktops, large clusters and also where needed scale to leadership class computing architectures. Another critical and unique effort is to integrate the modeling effort with ongoing experiments at ORNL and other places to have fully validated simulation capabilities. Sensitivity analysis, optimization and uncertainty quantification is playing a more important role in many of these applications as the forward models have more maturity and the modern computational infrastructure allows for multiple ensembles of these engineering simulations that were not earlier feasible. Below are See the project summaries below for highlights related to some of the applications.
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