The chemistryhub.org Multiphysics Chemical Modeling and Simulation Open-Source Project

Problem Being Addressed: United States competitiveness would benefit from increased 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. How This Problem is Being Addressed: A new design, research, and educational HUB (web-based community site using existing open-source software) to enhance the rate of breakthroughs in complex materials chemistry and design 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 tools for use on the site. The resulting community, centralized 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. 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 todays problems through innovation, research, outreach, and education. Key Words: chemistry, chemical physics, materials, multiphysics, web-based, HUB, data standardization, community, coupled applications Summary for Members of Congress (13th Congressional District of Illinois): Accessibility of chemistry and materials modeling and simulation capabilities is critical to advancing materials research and development that support United States industrial competitiveness. This project cultivates a new web-based community site for assembling, using, and building new tools that will produce a substantial advance in accessibility and speed of development.