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STTR-Phase I: Force Fields for Modeling of Ionic Liquids 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. Development of a set of 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 is expected to help company efforts by significantly speeding up the novel ionic liquid development cycle. In addition the suite of tools for force field fitting and simulations will facilitate the application of this force field to many closely related applications. This is of interest to current US customers of Wasatch Molecular, Inc. as well as potential customers in other agencies in the department of defense, department of energy, NASA, and major US companies in the battery, automotive, and chemical industrial sectors. DOD link: http://www.sbirsttrmall.com/award/AwardDetails.aspx?pk=15088 |