Force Fields for Modeling of Ionic Liquids

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-09-C-0110
Agency Tracking Number: F074-004-0312
Amount: $750,000.00
Phase: Phase II
Program: STTR
Awards Year: 2009
Solitcitation Year: 2007
Solitcitation Topic Code: AF07-T004
Solitcitation Number: N/A
Small Business Information
Wasatch Molecular Inc.
2141 St. Mary's Dr. Suite 102, Salt Lake City, UT, 84108
Duns: 800580933
Hubzone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Oleg Borodin
 Senior Scientist
 (801) 661-1397
 borodin@wasatchmolecular.com
Business Contact
 James Smith
Title: Vice President of Business Developm
Phone: (801) 824-5414
Email: jsmith@wasatchmolecular.com
Research Institution
 University of Utah
 Laurel Duncan
 1471 E. Federal Way
Salt Lake City, UT, 84102
 (801) 581-4913
 Nonprofit college or university
Abstract
The primary objective of the proposed work is to develop and validate a transferable force field that will allow for reliable, accurate and efficient prediction of thermodynamic (heat of vaporization, surface tension, density, melting temperature), transport (viscosity, ionic and thermal conductivity, self-diffusion coefficients) and structural properties for a wide variety of ionic liquids (ILs) with potential applications as hypergolic propellants, high energy explosives, insensitive munitions, and in non-energetic applications such as energy storage, gas storage, separations, lubrication and actuators.   Due to the demonstrated transferability of polarizable potentials, the core of our approach will be development of an atomistic polarizable force field applicable to a very broad set of ILs.  Because of the expense of many-body polarizable simulations compared to those using non-polarizable models (a factor of 2-4), a force field hierarchy for ILs will be developed via systematic parameterization of computationally less expensive two-body non-polarizable force fields and united atom non-polarizable force fields.  These force fields will be parameterized to reproduce as accurately as possible the structure, thermodynamics and transport properties of ILs obtained from simulations performed with highly accurate but more computationally expensive transferable potential. BENEFIT: Molecular Dynamics (MD) simulations utilizing the developed force fields will enable expedient and accurate prediction of IL properties resulting in acceleration of the development cycle for novel materials with potential applications in a variety of industries ranging from defense to energy production and storage to mitigation of climate change. The transferable polarizable potential will be incorporated into a force field database called Atomistic Polarizable Potential for Liquids, Electrolytes and Polymers (APPLE&P) that is currently being commercialized by Wasatch Molecular Inc.  This potential will be compatible with several commonly used simulation packages including Lucretius, AMBER, LAMMPS and TINKER, and will be marketed both alone and in conjunction with Lucretius.  Non-polarizable versions of the potential will be marketed in forms compatible with all major simulation packages.  We are actively seeking to develop marketing relationships for both APPLE&P and Lucretius with various modeling software firms.

* information listed above is at the time of submission.

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