Quantum chemical methods for the prediction of energetic, physical, and spectroscopic properties of ionic liquids

EI Izgorodina, ZL Seeger, DLA Scarborough… - Chemical …, 2017 - ACS Publications
The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

Predictive methods for the estimation of thermophysical properties of ionic liquids

JAP Coutinho, PJ Carvalho, NMC Oliveira - Rsc Advances, 2012 - pubs.rsc.org
While the design of products and processes involving ionic liquids (ILs) requires knowledge
of the thermophysical properties for these compounds, the massive number of possible …

Thermophysical characterization of ionic liquids able to dissolve biomass

MG Freire, ARR Teles, MAA Rocha… - Journal of Chemical & …, 2011 - ACS Publications
Among new potential solvents for lignocellulosic materials, ionic liquids (ILs) are attracting
considerable attention. Hence, the knowledge of the thermophysical properties of such fluids …

Thermal decomposition of carboxylate ionic liquids: trends and mechanisms

MT Clough, K Geyer, PA Hunt, J Mertes… - Physical Chemistry …, 2013 - pubs.rsc.org
The thermal stability of a series of dialkylimidazolium carboxylate ionic liquids has been
investigated using a broad range of experimental and computational techniques. Ionic …

Comprehensive refractive index property for room-temperature ionic liquids

S Seki, S Tsuzuki, K Hayamizu… - Journal of Chemical & …, 2012 - ACS Publications
Refractive index, an optical property, and liquid density were measured for 17 types of room-
temperature ionic liquids at various temperatures. Ab initio calculations were performed to …

Improved classical united-atom force field for imidazolium-based ionic liquids: tetrafluoroborate, hexafluorophosphate, methylsulfate, trifluoromethylsulfonate, acetate …

X Zhong, Z Liu, D Cao - The Journal of Physical Chemistry B, 2011 - ACS Publications
A cost-effective, classical united-atom (UA) force field for ionic liquids (ILs) was proposed,
which can be used in simulations of ILs composed by 1-alkyl-3-methyl-imidazolium cations …

X-ray photoelectron spectroscopy of pyrrolidinium-based ionic liquids: cation–anion interactions and a comparison to imidazolium-based analogues

S Men, KRJ Lovelock, P Licence - Physical Chemistry Chemical …, 2011 - pubs.rsc.org
We investigate seven 1-alkyl-1-methylpyrrolidinium-based ionic liquids,[CnC1Pyrr][X], using
X-ray photoelectron spectroscopy (XPS). The electronic environment for each element is …

Density and viscosity of three (2, 2, 2-trifluoroethanol+ 1-butyl-3-methylimidazolium) ionic liquid binary systems

J Salgado, T Regueira, L Lugo, J Vijande… - The Journal of Chemical …, 2014 - Elsevier
Densities and viscosities were determined for binary mixtures of 2, 2, 2-trifluoroethanol (TFE)
and 1-butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF 4]), 1-butyl-3 …

Linking the structures, free volumes, and properties of ionic liquid mixtures

NJ Brooks, F Castiglione, CM Doherty, A Dolan… - Chemical …, 2017 - pubs.rsc.org
The formation of ionic liquid (IL) mixtures has been proposed as an approach to rationally
fine-tune the physicochemical properties of ILs for a variety of applications. However, the …

Mixing enthalpy for binary mixtures containing ionic liquids

A Podgorsek, J Jacquemin, AAH Pádua… - Chemical …, 2016 - ACS Publications
A complete review of the published data on the mixing enthalpies of mixtures containing
ionic liquids, measured directly using calorimetric techniques, is presented in this paper. The …