Philippe Hunenberger, Maria Reif

Single-Ion Solvation

Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities
Herausgeber: Thiel, Walter; Lim, Carmay; Jordan, Kenneth D

• Gebundenes Buch

Produktbeschreibung

This books aims to provide a clear picture of the concepts, definitions and difficulties underlying the problem of determining single-ion solvation free energies via experiment or theory. An overview of the various experimental and theoretical approaches employed to date is provided with strong focus on classical atomistic simulations. The author also gives an extensive and consistent compilation of experimental data regarding ionic salvation (in the restricted context of alkali and halide hydration). A comprehensive account (experimental and theoretical issues, methods, results, data and literature) of a relatively complex field with a long history this book, the only one of its kind, will be a key reference for graduates, postgraduates and professionals.

Produktdetails

• Verlag: RSC Publishing
• Seitenzahl: 664
• Erscheinungstermin: 18. April 2011
• Englisch
• Abmessung: 245mm x 164mm x 40mm
• Gewicht: 1125g
• ISBN-13: 9781847551870
• ISBN-10: 1847551874
• Artikelnr.: 30621431

Autorenporträt

Philippe Hünenberger, previously Assistant Professor, is now a Senior Scientist at the Institute of Physical Chemistry, ETH Zürich (ETHZ). He completed his undergraduate studies at the University of Lausanne and his PhD at ETHZ followed by a period of time at UCSD, San Diego as a post-doctoral fellow. He has received numerous undergraduate and graduate awards including the Ruzicka Prize in 2008 and has been awarded a number of research grants. With countless published papers and oral presentations at key international conferences, he is regarded as a world renowned expert in his field. Maria Reif is at the Institute of Physical Chemistry, ETH Zürich (ETHZ). She completed her Bachelor studies at the Technische Universitõt, München and her Master studies in Molecular Modelling in the Theoretical Chemistry Group at the University of Cardiff. She recently finished her PhD in the Group for Computer-Assisted Chemistry at ETHZ. Her research interests are in the properties of single ions in solution (free energies of solvation and its derivative properties); parameterisation of ions against (methodology-independent) hydration free energies; testing of ion parameter sets to validate a value for the proton hydration free energy; asymmetric solvation effects in different solvents and approximate-electrostatics artefacts on charge-charge interactions.

Inhaltsangabe

Chapter 1: Introduction
Chapter 2: Fundamental problems
Chapter 3: Concepts and definitions
Chapter 4: Methods
Chapter 5: Results
Chapter 6: Conclusion