Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic Liquids

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9300-11-C-3012
Agency Tracking Number: F083-125-0153
Amount: $749,926.00
Phase: Phase II
Program: SBIR
Awards Year: 2011
Solicitation Year: 2008
Solicitation Topic Code: AF083-125
Solicitation Number: 2008.3
Small Business Information
2141 St. Mary's Dr. Suite 102, Salt Lake City, UT, -
DUNS: 800580933
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
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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