New experimental density data and soft-SAFT models of alkylimidazolium ([CnC1im]+) chloride (Cl-), methylsulfate ([MeSO4]-), and dimethylphosphate ([Me 2PO4]-) based ionic liquids

N. Mac Dowell, F. Llovell, N. Sun, J. P. Hallett, A. George, P. A. Hunt, T. Welton, B. A. Simmons, L. F. Vega

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Abstract

Ionic liquids have been shown to have application in several areas of importance in the context of sustainable industrial activity. One application of particular interest is the ability of certain ionic liquids to dissolve biomass. This clearly marks them as useful materials with application within biorefineries. In this contribution, we present new coarse-grained soft-SAFT models and experimental density data of chloride (Cl-), methylsulfate ([MeSO4]-), and dimethylphosphate ([Me2PO 4]-) based ionic liquids which are relevant for biomass deconstruction processes. Model parameters were obtained by fitting to pure component temperature density data, and the models were subsequently tested by assessing their ability to accurately calculate viscosity and interfacial surface tension. We also developed models of mixtures of the ionic liquids with water and short-chain linear alcohols. We decomposed the contributions to the excess Gibbs energy of mixing to chemical and structural contributions, and used this to provide some insight into the driving forces for solubility of molecular species in these ionic liquids.

Original languageBritish English
Pages (from-to)6206-6221
Number of pages16
JournalJournal of Physical Chemistry B
Volume118
Issue number23
DOIs
StatePublished - 12 Jun 2014

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