The OPTImat© system (Optimization of Materials) is designed to bring cloud-based tools and techniques to materials and chemistry simulation scientists for performing sensitivity, uncertainty quantification, and optimization studies in the cloud.
Hosted on the Illinois Rocstar Simverse© cloud platform, http://simverse.com, OPTImat© will bring advanced, workflow-based user interfaces and an array of atomic, molecular, and continuum-based tools into play with the Dakota code from Sandia National Laboratories to improve the system’s handling of sensitivity, uncertainty quantification, and optimization studies. Illinois Rocstar is currently working to apply the OPTImat© system to battery modeling by interfacing with experts at the Texas A&M Engineering Experiment Station (TEES), who have years of expertise using quantum and molecular techniques to model battery materials.
Advanced modeling and simulation (M&S) techniques are often used as black-boxes, which can yield results that are of unknown quality for users who are not aware of the variable results that simulation tools can produce. Sensitivity analysis is a necessary precursor to efficient uncertainty quantification (UQ) in almost any simulation system and is generally the first step in understanding how to approach UQ for that system. What is important to the computational system must be understood before it is possible to understand what drives the uncertainty in the system. Dakota provides the system with a comprehensive set of techniques for application to the materials science and chemistry codes in the Simverse© cloud system. OPTImat© provides engineers with a guided, full-featured system for performing sensitivity, UQ, and optimization simulations necessary for materials science and chemistry design work.
