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Volume 154, 2012
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Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations

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Abstract

Atomistic Monte Carlo simulations are used to compute vapour–liquid coexistence properties of a homologous series of [Cnmim][NTf2] ionic liquids, with n = 1, 2, 4, 6. Estimates of the critical temperatures range from 1190 K to 1257 K, with longer cation alkyl chains serving to lower the critical temperature. Other quantities such as critical density, critical pressure, normal boiling point, and accentric factor are determined from the simulations. Vapour pressure curves and the temperature dependence of the enthalpy of vapourisation are computed and found to have a weak dependence on the length of the cation alkyl chain. The ions in the vapour phase are predominately in single ion pairs, although a significant number of ions are found in neutral clusters of larger sizes as temperature is increased. It is found that previous estimates of the critical point obtained from extrapolating experimental surface tension data agree reasonably well with the predictions obtained here, but group contribution methods and primitive models of ionic liquids do not capture many of the trends observed in the present study

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Publication details

The article was received on 05 May 2011, accepted on 01 Jun 2011 and first published on 23 Sep 2011


Article type: Paper
DOI: 10.1039/C1FD00090J
Citation: Faraday Discuss., 2012,154, 53-69
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    Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations

    N. Rai and E. J. Maginn, Faraday Discuss., 2012, 154, 53
    DOI: 10.1039/C1FD00090J

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