Issue 2, 2002
From the journal:

Green Chemistry

Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations

Jindal K. Shah,a   Joan F. Brenneckea  and  Edward J. Maginna  

a Department of Chemical Engineering, University of Notre Dame, Notre Dame, Indiana, USA

Abstract

We report results from the first molecular simulation study of 1-n-butyl-3-methylimidazolium hexafluorophosphate [bmim][PF6], a widely studied ionic liquid. Monte Carlo simulations are carried out in the isothermal–isobaric (NPT) ensemble to calculate the molar volume, cohesive energy density, isothermal compressibility, cubic expansion coefficient and liquid structure as a function of temperature and pressure. A united atom forcefield is developed using a combination of ab initio calculations and literature parameter values. Calculated molar volumes are within 5% of experimental values, and a reasonable agreement is obtained between calculated and experimental values of the isothermal compressibility and cubic expansion coefficient. PF6 anions are found to preferentially cluster in two favorable regions near the cation.

Graphical abstract: Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations

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Article information

DOI
https://doi.org/10.1039/B110725A
Article type
Paper
Submitted
22 Nov 2001
First published
26 Mar 2002

Green Chem., 2002,4, 112-118

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Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations

J. K. Shah, J. F. Brennecke and E. J. Maginn, Green Chem., 2002, 4, 112 DOI: 10.1039/B110725A

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