Uncovering Complex Reaction Networks from First Principles
Abstract
The project objective is develop and explore a discovery-based strategy using molecular dynamics simulation to discover new species and "harvest" large numbers of potential reactions. Covering a large swath of chemical space potentially leads to unimagined reactions and intermediates. This approach could elucidate complex chemical reaction networks in combustion including hundreds of species and thousands of inter-conversion pathways.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 23, 2016
- Source ID
- FA95501510416
Entities
People
- Todd Martinez
Organizations
- Air Force Office of Scientific Research
- Stanford University
- United States Air Force