Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic Liquids

Award Information
Agency:
Department of Defense
Branch
Air Force
Amount:
$749,926.00
Award Year:
2011
Program:
SBIR
Phase:
Phase II
Contract:
FA9300-11-C-3012
Agency Tracking Number:
F083-125-0153
Solicitation Year:
2008
Solicitation Topic Code:
AF083-125
Solicitation Number:
2008.3
Small Business Information
Wasatch Molecular Inc.
2141 St. Mary's Dr. Suite 102, Salt Lake City, UT, -
Hubzone Owned:
N
Socially and Economically Disadvantaged:
N
Woman Owned:
N
Duns:
800580933
Principal Investigator:
Dmitry Bedrov
VP of Research
(801) 673-7452
bedrov@wasatchmolecular.com
Business Contact:
James Smith
VP of Business Developmen
(801) 824-5414
jsmith@wasatchmolecular.com
Research Institution:
Stub




Abstract
ABSTRACT: Building on the demonstrated in Phase-I success of application of molecular dynamics (MD) simulations for investigation of hypergolic and non-hypergolic ionic liquid(IL)-based fuels, we propose to develop and validate a set of simulation tools and empirical correlations that will allow to predict hypergolicity of a wide variety IL/oxidizer combinations. The proposed simulation tools will include MD simulations that utilize fully atomistic reactive (ReaxFF) and polarizable non-reactive (APPLE & P) force fields. Utilization of both reactive and non-reactive force fields will allow efficient and accurate modeling of chemical reactions and thermophysical properties that can be subsequently used for establishing quantitative structure-property relationships (QSPR) with hypergolicity as well as direct modeling of hypergolic behavior. BENEFIT: Tools developed in this proposal will enhance and shorten the design cycle for the development of novel, IL-based hypergolic fuels. These tools will be also applicable for a variety of technological applications where reactions of IL play an important role. Examples of such technologies include pharmaceutical processes, biomass production, and energy storage (batteries and super capacitors).

* information listed above is at the time of submission.

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