New Experimental Density Data and Soft-SAFT Models of Alkylimidazolium ([C_nC₁im]⁺) Chloride (Cl^–), Methylsulfate ([MeSO₄]⁻), and Dimethylphosphate ([Me₂PO₄]⁻) Based Ionic Liquids

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 ([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.

Thermophysical Characterization of Ionic Liquids Based on the Perfluorobutanesulfonate Anion: Experimental and Soft‐SAFT Modeling Results

“…The barrier energy parameter α increases through a linear relationship with the molecular weight, which is consistent with the concept that a molecular size increase will result in more energy to diffuse through other molecules. This type of behavior was also found in other imidazolium IL systems studied with the [BF 4 ] − , [Cl] − , and [MeSO 4 ] − anions, and also follows the same pattern observed for other families, such as those of n ‐alkanes and 1‐alkanols . The free‐volume overlap parameter, B , is found to slightly increase with the increment of the alkyl chain length of the cation although with a smoother trend, tending to reach a plateau.…”

“…The dilute gas term is typically neglected for molecules with negligible vapor pressure, such as is the case for FILs. The dense‐state term comes from two main assumptions.…”

Measurements and equation-of-state modelling of thermodynamic properties of binary mixtures of 1-butyl-1-methylpyrrolidinium tetracyanoborate ionic liquid with molecular compounds

“…Lattice theory-based models like non-random hydrogen-bond (NRHB) [24][25][26], ''cubic + association'' (CPA) model [27] and statistical associating fluid theory (SAFT) are the most widely studied ones. In particular, perturbed-chain SAFT (PC-SAFT) [25,26,[28][29][30][31][32][33][34][35][36][37][38][39][40][41][42], tPC-PSAFT [43][44][45] and soft-SAFT [46][47][48][49][50][51][52][53] have attracted most of the attention of community concerned with EoS modelling of ILs-based systems.…”

Effect of SO2 on The Viscosity of Tetrabutylammonium Bromide Aqueous Solution

“…High viscosity brings about high energy consumption and causes problems to production in the chemical industry. The viscosity of imidazole ionic liquid decreases with temperature increasing [6][7] and more sensitive than density at the same temperature and concentration [8][9][10]. Guo [11] In the manuscript, the viscosity of SO2 absorbed by TBAB aqueous solution was measured and correlated with Vogel-Fulcher-Tammann (VFT) equation.…”