Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids

A Simplified Perturbation Model for Prediction of Mean Ionic Activity Coefficient in Aqueous Electrolyte Solution

Room Temperature Ionic Liquids

The initial objective of this project was to carry out a fundamental study of the transport characteristics of a variety of gases and organic solutes in room temperature ionic liquids. The goal was to combine information collected from a number of different experimental measurements in order to develop a fundamental understanding of the interactions governing transport in ionic liquids. Measure...

Graph Memory Networks for Molecular Activity Prediction

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules are variable in size and structure. As a result, fixed-size fingerprint representation is poor in handling substructures for large molecules. Here we approa...

Dynamic Heterogeneity in Room-Temperature Ionic Liquids

Room temperature ionic liquids (RTILs) are comprised of bulky organic cations and anions (Holbrey & Seddon, 1999; Weingärtner, 2008). Because of the intricate interplay of various interand intramolecular interactions, RTILs have rich dynamical properties and have found diverse applications. In particular, negligible vapor pressure of RTILs makes them a green alternative of conventional organic ...

Electrochemical Applications of Room - Temperature Ionic Liquids

R3 R2 There is good evidence that the first room-temperature ionic liquid or RTIL was identified and characterized by Walden in 1914, who examined the electrical conductivity of ethylammonium nitrate.1 Thus, it would not be an exaggeration to say that the very beginnings of electrochemistry involved room-temperature ionic liquids! Although once considered to be a curious subset of the general c...