Molecular Modeling and Determination of Properties of Ionic Liquids

ISBN-13: 9783639108439 / Angielski / Miękka / 2009 / 204 str.

Cesar Cadena

Opis

Ionic liquids (ILs) are an exciting class of compounds with unique propertiesthat make them attractive for industrial applications. Among their valuablefeatures, an immesurably low vapor pressure and a liquid state at or nearambient conditions are found at the top of the list. In this book,thermophysical and transport properties of ionic liquids are theoreticallyinvestigated by means of molecular simulation techniques. Quantum calculationsare used as a supportive tool to force field development work. This researchtask is guided and supported by experimental studies. Studied cations include imidazolium-, pyridinium- andtriazolium-based structures with different inorganic anions such as hexafluorophosphate,bis(trifluoromethanesulfonyl)imide, nitrate and perchlorate. Static propertiescomputed include gravimetric densities, volumetric expansivities, isothermalcompressibilities, heat capacities, cohesive energy densities as well as the liquidstructure. Analysis of the dynamic properties of ionic liquid systems is also carriedout yielding information on the rotational dynamics and transport properties.

O autorze

Cesar Cadena is a versatile chemical engineer and an
enthusiastic leader with a flair for innovation. He is led
successful dynamic projects in chemical engineering and software
industries. Dr. Cadena holds MSc and PhD degrees in Chemical
Engineering from the
University of Notre Dame.