Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide.

@article{Vahid2015MonteCS,
  title={Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide.},
  author={Amir Vahid and Edward J. Maginn},
  journal={Physical chemistry chemical physics : PCCP},
  year={2015},
  volume={17 11},
  pages={
          7449-62
        }
}
  • A. Vahid, E. Maginn
  • Published 4 March 2015
  • Chemistry
  • Physical chemistry chemical physics : PCCP
Understanding fundamental solvation phenomena and mixture thermodynamic properties for organic molecules in ionic liquids is essential to the development of ionic liquids in many application areas. In the present work, molecular simulations were used to compute a wide range of properties for the pure ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide as well as mixtures of this ionic liquid with ethanol, 1-propanol, dimethylformamide, and dimethylsulfoxide. A new force field… 
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8 Citations

8 Citations

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Citation Type

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TLDR
This work is a continuation of the systematic study on thermodynamic properties of 1-n-alkyl-1-methylpiperdinium bis[(trifluoromethyl)sulfonyl]imides homologous series of ionic liquids and employs temperature-dependent binary correction fitted to experimental limiting activity coefficient of alcohol in ionic liquid.
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