A density functional theory based approach for predicting melting points of ionic liquids

A density functional theory based approach for predicting melting points of ionic liquids.

Accurate prediction of melting points of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low melting points and broadening their utilization in a wider temperature range. In this work, we present an ab initio approach to calculate melting points of ILs with known crystal structures and illustrate its application for a series of ...

Classical Density Functional Theory of Ionic Liquids

A density functional theory insight towards the rational design of ionic liquids for SO2 capture.

A systematic density functional theory (DFT) analysis has been carried out to obtain information at the molecular level on the key parameters related to efficient SO2 capture by ionic liquids (ILs). A set of 55 ILs, for which high gas solubility is expected, has been selected. SO2 solubility of ILs was firstly predicted based on the COSMO-RS (Conductor-like Screening Model for Real Solvents) me...

Quantitative Structure-Property Relationships for Melting Points and Densities of Ionic Liquids

Steven Trohalaki, Ruth Pachter, Greg W. Drake, and Tommy Hawkins Air Force Research Laboratory, Materials & Manufacturing Directorate, Wright-Patterson Air Force Base, OH 45433-7702 Air Force Research Laboratory, Propulsion Directorate, Edwards Air Force Base, CA 93524 The Anteon Corporation, 5100 Springfield Pike, Dayton, OH 45431-1231 [email protected]

Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.

A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, appro...