Sulfur containing compounds (SCC) in fuel oil is now becoming a worldwide concern as it
released sulfur dioxide, a toxic molecule which give detrimental impact towards human and …

Atmospheric water harvesting (AWH) has gained significant attention as an alternative
solution to tackle global water scarcity by capturing moisture present in the air. Unlike …

Ab initio molecular dynamics simulations at elevated temperature are carried out to
investigate the microscopic structure of liquid mixtures (deep eutectic solvents) composed of …

Many chemical processes rely extensively on organic solvents posing safety and
environmental concerns. For a successful transfer of some of those chemical processes and …

Choline and geranic acid (CAGE)-based ionic liquids have been recently developed for
applications in drug delivery. Understanding the microscopic structures of CAGE in the …

With the increasing application of template assisted syntheses in deep eutectic solvents and
successful application of hydrophobic deep eutectic solvents in extraction processes, where …

Magnetic ionic liquids (MILs) stand out as a remarkable subclass of ionic liquids (ILs),
combining the desirable features of traditional ILs with the unique ability to respond to …

In this study we compare the results of three different polarizable molecular dynamics force
fields with an ab initio trajectory of the aqueous mixture of 1-butyl-3-methylimidazolium …

We demonstrate a combined experimental and computational approach to probe the
electronic structure and atomic environment of an ionic liquid, based on core level binding …

OPLS-based force fields (FFs) have been shown to provide accurate bulk-phase properties
for a wide variety of imidazolium-based ionic liquids (ILs). However, the ability of OPLS to …