Next-generation Chemical-kinetics, Transport, and Reacting-flow Software Tools

The purpose of this grant was to develop and articulate a vision for designing and implementing advanced chemically reacting flow modeling software. The focus is on chemistry and transport in three important technology areas: 1) high pressure gas-phase processes, 2) heterogeneous catalysis, and 3) electrochemistry. The general thrust is concerned with energy-conversion processes, such as high-pressure combustion, catalytic fuel conversion, fuel cells, and batteries. The results of the study are communicated in three documents: 1) A roadmap to guide future development, 2) A proposal to bring together a nationwide implementation team, and 3) An archival paper that articulates a vision for electrochemistry.