The ChemistryHUB.org: Web-enabled Multiscale Materials and Chemistry Hub

United States competitiveness will benefit from increasing the speed of delivery of new material and molecular systems for clean energy by enabling predictive modeling & simulation-based design of such systems prior to synthesis. These computational predictive capabilities are also important in the areas of atomic and molecular physics, chemistry and chemical biology, coherent control of chemical reactions, and materials sciences. Recent advances in theoretical descriptions and modeling software for materials and chemical science are yet to be widely available to the majority of the engineers and scientists in the United States, especially those in the commercial sector. A new design, research, and educational HUB, or web- based community site using existing open-source software, to enhance the rate of breakthroughs in complex materials design and chemistry will be developed during this project. Behind the web interface will lie a network of chemistry and materials modeling simulation tools for use by a community of users cultivated during the project. Most importantly, a new, existing open-source multiphysics application coupling toolkit will be leveraged to construct and facilitate assembly of important multiphysics/multiscale tools for use on the site. The resulting community-centered interface for chemistry and materials design and research, multiphysics tools, and standardized data formats will set the stage for the next advances in chemistry and materials multiphysics modeling and research. Illinois Rocstar’s application coupling toolkit, the core of ChemistryHUB.org, will be enriched with a set of tools to perform multiscale design and modeling of materials. One coupled atomistic-continuum multiscale application will be built and provided through ChemistryHUB.org. Commercial Applications and Other Benefits: Engineers, scientists, and educators, especially those in the commercial sector or at small academic institutions, need an integrated and collaborative system to catalyze formulation of new material- and molecular systems for clean energy. The proposed innovation delivers enhanced access to customized solutions to novice and expert users who now or soon will rely on simulation in their research and development environments. The web- based, advanced coupling toolset to be provided from this project would greatly facilitate “solving today’s problems through innovation, research, outreach, and education.”