New experimental density data and soft-SAFT models of alkylimidazolium ([C(n)C₁im]⁺) chloride (Cl⁻), methylsulfate ([MeSO₄]⁻), and dimethylphosphate ([Me₂PO₄]⁻) based ionic liquids.
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 ([Me2PO4](-)) 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.
Centre for Environmental Policy, Imperial College London , London SW7 1NA, United Kingdom.
N
N
Mac Dowell
F
F
Llovell
N
N
Sun
J P
JP
Hallett
A
A
George
P A
PA
Hunt
T
T
Welton
B A
BA
Simmons
L F
LF
Vega
D000438:Alcohols / Q000737:chemistry; D000838:Anions / Q000737:chemistry; D018533:Biomass; D002712:Chlorides / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry*; D008956:Models, Chemical; D009943:Organophosphorus Compounds / Q000737:chemistry*; D012995:Solubility; D013463:Sulfuric Acid Esters / Q000737:chemistry*; D013500:Surface Tension; D013696:Temperature; D014783:Viscosity; D014867:Water / Q000737:chemistry
D000438:Alcohols; D000838:Anions; D002712:Chlorides; D052578:Ionic Liquids; D009943:Organophosphorus Compounds; D013463:Sulfuric Acid Esters; D014867:Water; C007477:dimethyl phosphate; C033522:methyl sulfate