Molecular Modeling and Determination of Properties of Ionic Liquids

Ionic liquids (ILs) are an exciting class of
compounds with unique properties
that make them attractive for industrial
applications. Among their valuable
features, an immesurably low vapor pressure and a
liquid state at or near
ambient conditions are found at the top of the list.
In this book,
thermophysical and transport properties of ionic
liquids are theoretically
investigated by means of molecular simulation
techniques. Quantum calculations
are used as a supportive tool to force field
development work. This research
task is
guided and supported by experimental studies.
Studied cations include
imidazolium-, pyridinium- and
triazolium-based structures with different inorganic
anions such as hexafluorophosphate,
bis(trifluoromethanesulfonyl)imide, nitrate and
perchlorate. Static properties
computed include gravimetric densities, volumetric
expansivities, isothermal
compressibilities, heat capacities, cohesive energy
densities as well as the liquid
structure. Analysis of the dynamic properties of
ionic liquid systems is also carried
out yielding information on the rotational dynamics
and transport properties.