Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction
STTR Report,30 Sep 2007,29 Jun 2008
Useful Bias Incorporated Edgewood United States
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Force Fields for Modeling of Ionic Liquids. A force field was developed for the systems 1-Ethyl-1-methylphospholinium Tricyanomethanide and 1-Ethyl-3-methylimidazolium Butanesulfonate using a combination of theoretical calculations and experimental data. The force field parameters simulation results are presented in this final report. In addition, experimental data on related ionic liquid systems is presented and discussed.
- Physical Chemistry