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

Abstract

Report developed under STTR contract for topic AF07-T004: 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.

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Document Details

Document Type
Technical Report
Publication Date
Jul 29, 2008
Accession Number
ADA486185

Entities

People

  • Edward J. Maginn
  • Gregory A. Voth
  • Marcus G. Martin
  • Mark S. Gordon
  • Robin D. Rogers

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Body Weight
  • Computational Chemistry Methods
  • Diffusion Coefficient
  • Dihedral Angle
  • Electronic Structure Theory
  • Experimental Data
  • Geometry
  • Heat Energy
  • Ionic Liquids
  • Liquids
  • Materials
  • Mechanics
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Phase Transformations
  • Simulations
  • Thermal Stability

Fields of Study

  • Chemistry

Readers

  • Business Analytics
  • Quantum Chemistry