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Development of Reactive Molecular Dynamics (RMD) Simulation Software

Award Information

Agency:
Department of Defense
Branch:
Air Force
Award ID:
97478
Program Year/Program:
2010 / SBIR
Agency Tracking Number:
F093-183-0507
Solicitation Year:
N/A
Solicitation Topic Code:
AF 09-183
Solicitation Number:
N/A
Small Business Information
NextGen Aeronautics
2780 Skypark Drive Suite 400 Torrance, CA 90505-
View profile »
Woman-Owned: No
Minority-Owned: Yes
HUBZone-Owned: No
 
Phase 1
Fiscal Year: 2010
Title: Development of Reactive Molecular Dynamics (RMD) Simulation Software
Agency / Branch: DOD / USAF
Contract: FA8650-10-M-2029
Award Amount: $99,850.00
 

Abstract:

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.

Principal Investigator:

Naida Lacevic
Principal Investigator
3106268364
nlacevic@nextgenaero.com

Business Contact:

Zoltan Feher
Manager, Contracts and Pricing
3106268384
zfeher@nextgenaero.com
Small Business Information at Submission:

NextGen Aeronautics
2780 Skypark Drive Suite 400 Torrance, CA 90505

EIN/Tax ID: 030404178
DUNS: N/A
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No