Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic Liquids

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