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Force Fields for Modeling of Ionic Liquids

Award Information

Agency:
Department of Defense
Branch:
Air Force
Award ID:
85084
Program Year/Program:
2008 / STTR
Agency Tracking Number:
F074-004-0312
Solicitation Year:
N/A
Solicitation Topic Code:
N/A
Solicitation Number:
N/A
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 1
Fiscal Year: 2008
Title: Force Fields for Modeling of Ionic Liquids
Agency / Branch: DOD / USAF
Contract: FA9550-08-C-0003
Award Amount: $99,926.00
 

Abstract:

The objective of this proposal is to develop and validate a methodology for obtaining accurate, reliable and transferable force fields for a variety of ionic liquids (ILs) including those designed for lubrication, gas generation, energy storage and as energetic materials. The methodology involves development of a hierarchy of force fields through reduction of degrees of freedom in a statistical mechanically rigorous way incorporating the influence and effects of important but computationally expensive interactions (e.g., many-body polarization) via systematically parameterized, computationally less expensive representations. Atomistic polarizable force fields will serve as the foundation for the development of this hierarchy of force fields. These force fields are computationally the most expensive but are also the most transferable and accurate. Less expensive two-body nonpolarizable force fields with various levels of coarse-graining (reduction in the number of atomic degrees of freedom) will be parameterized by requiring these potentials to reproduce as accurately as possible the structure, thermodynamics and, if possible, transport properties of various ILs obtained from simulations performed with more detailed transferable potentials.

Principal Investigator:

Oleg Borodin
Senior Scientist, WMI
8015818991
borodin@wasatchmolecular.com

Business Contact:

Jim Smith
Vice President of Business Developm
8018245414
jsmith@wasatchmolecular.com
Small Business Information at Submission:

WASATCH MOLECULAR, INC.
2141 St. Mary's Dr. Suite 102 Salt Lake City, UT 84108

EIN/Tax ID: 203083065
DUNS: N/A
Number of Employees:
Woman-Owned: No
Minority-Owned: No
HUBZone-Owned: No
Research Institution Information:
UNIV. OF UTAH
122 S Central Campus Dr Rm304
Salt Lake City, UT 84112
Contact: Grant D. Smith
Contact Phone: (801) 585-3381
RI Type: Nonprofit college or university