Development of Reactive Molecular Dynamics (RMD) Simulation Software

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA8650-10-M-2029
Agency Tracking Number: F093-183-0507
Amount: $99,850.00
Phase: Phase I
Program: SBIR
Awards Year: 2010
Solicitation Year: 2009
Solicitation Topic Code: AF093-183
Solicitation Number: 2009.3
Small Business Information
2780 Skypark Drive, Suite 400, Torrance, CA, 90505
DUNS: 106823607
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: Y
Principal Investigator
 Naida Lacevic
 Principal Investigator
 (310) 626-8364
Business Contact
 Zoltan Feher
Title: Manager, Contracts and Pricing
Phone: (310) 626-8384
Research Institution
Phase I investigation will result in accurate parameterization of reactive molecular dynamics (MD) force fields for application to model hydrocarbon and catalyst systems with small amounts of promoters under high pressure. The Nextgen/Texas A&M team will obtain parameters using approaches developed in Prof. Cagin’s laboratory for test system generation, high fidelity quantum chemistry modeling of test systems, and optimization of appropriate reactive MD potential parameters for these systems using high dimensionality optimization techniques such as simulated annealing and genetic algorithms. Later phases may address automation of parameter optimization procedures and broader applicability. Commercialization strategies will focus on distribution and support of automated tools for parameter development. Optimized potential parameters for reactive molecular dynamics simulations will be made available to the Air Force for further research and evaluation. BENEFIT: Our approach includes the following benefits: (1) predictive capability with desired accuracy for e.g. heat of formation and barrier height for transition states as a function of hydrocarbon structure and composition and catalyst; (2) generality to a broad range of hydrocarbon and catalyst formulations including novel catalytic materials; (3) straightforward implementation and testing of reactive molecular dynamics force field parameters using current codes with reactive potentials. Our solution will provide the ability to evaluate novel catalyst systems including those containing alkali and transition metals. Also, computational exploration of fuel/catalyst system performance is intrinsically safer and less expensive compared to experiments.

* Information listed above is at the time of submission. *

Agency Micro-sites

SBA logo
Department of Agriculture logo
Department of Commerce logo
Department of Defense logo
Department of Education logo
Department of Energy logo
Department of Health and Human Services logo
Department of Homeland Security logo
Department of Transportation logo
Environmental Protection Agency logo
National Aeronautics and Space Administration logo
National Science Foundation logo
US Flag An Official Website of the United States Government