The Multiscale Simulation Application Suite

Scientific advances have made it possible to understand phenomena on the atomic, molecular, microscopic, and macroscopic scales. That increased understanding has led to the development of a variety of software packages that provide simulation capabilities on each of those scales. However, many new challenges in product developments require simulations at different scales and require functionality beyond what the current software packages offer. First, on the atomistic scale model generation capabilities are needed that allow to create models with large numbers of defects. Second, to effectively solve problems of that size, multiscale simulations have to be applied. This SBIR Phase II will provide technologies to: - effectively define atomic structure problems with large numbers of defects and provide effective mechanism to integrate the information from various atomic level simulation tools. - enable effective multiscale simulation, integrating models from the atomic scale through the macro-scale including the transferring information between the scales. The developed tools will allow other commercial companies to reduce the time to market for their end user multiscale modeling software. Universities and government research facilities will be able to use the modeling capabilities developed to perform more realistic simulations.