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Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic…

Award Information

Department of Defense
Award ID:
Program Year/Program:
2011 / SBIR
Agency Tracking Number:
Solicitation Year:
Solicitation Topic Code:
Solicitation Number:
Small Business Information
Wasatch Molecular Incorporated
825 North 300 West Suite W003 Salt Lake City, UT 84103-0000
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Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
Phase 2
Fiscal Year: 2011
Title: Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic Liquids
Agency: DOD
Contract: FA9300-11-C-3012
Award Amount: $749,926.00


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).

Principal Investigator:

Dmitry Bedrov
VP of Research
(801) 673-7452

Business Contact:

James Smith
VP of Business Developmen
(801) 824-5414
Small Business Information at Submission:

Wasatch Molecular Inc.
2141 St. Mary's Dr. Suite 102 Salt Lake City, UT -

EIN/Tax ID: 203083065
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No