Force Fields for Modeling of Ionic Liquids

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-08-C-0003
Agency Tracking Number: F074-004-0312
Amount: $99,926.00
Phase: Phase I
Program: STTR
Awards Year: 2008
Solicitation Year: 2007
Solicitation Topic Code: AF07-T004
Solicitation Number: N/A
Small Business Information
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, WMI
 (801) 581-8991
 borodin@wasatchmolecular.com
Business Contact
 Jim Smith
Title: Vice President of Business Developm
Phone: (801) 824-5414
Email: jsmith@wasatchmolecular.com
Research Institution
 UNIV. OF UTAH
 Grant D Smith
 122 S Central Campus Dr Rm304
Salt Lake City, UT, 84112
 (801) 585-3381
 Nonprofit college or university
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.

* Information listed above is at the time of submission. *

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