Accession Number:

AD1026633

Title:

Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction

Descriptive Note:

STTR Report,30 Sep 2007,29 Jun 2008

Corporate Author:

Useful Bias Incorporated Edgewood United States

Personal Author(s):

• Martin,Marcus G
• Maginn,Edward J
• Rogers,Robin D
• Voth,Greg
• Gordon,Mark S

Report Date:

2008-07-29

Pagination or Media Count:

23.0

Abstract:

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.

Descriptors:

• computational chemistry methods
• ionic liquids
• thermal stability
• geometry
• phase transformations

Subject Categories:

• Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE