Single Quality Factor for Enthalpy-Entropy Compensation,Isoequilibrium and Isokinetic Relationships |
| |
| Authors: | Prof. Dr. Ronald Griessen Dr. Christiaan Boelsma Herman Schreuders Prof. Dr. Chase P. Broedersz Dr. Robin Gremaud Prof. Dr. Bernard Dam |
| |
| Affiliation: | 1. Condensed Matter Physics, Faculty of Sciences, VU University Amsterdam, De Boelelaan 1081, 1081 HV Amsterdam, The Netherlands;2. Tata Steel, Research and Development, PO Box 10000, 1970 CA IJmuiden, The Netherlands;3. Materials for Energy Conversion and Storage, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology, Van der Maasweg 9, 2629 HZ Delft, The Netherlands;4. Arnold-Sommerfeld-Center for Theoretical Physics and Center for NanoScience, Ludwig-Maximilians-Universität München, 80333 Munich, Germany;5. ABB Switzerland Ltd, Corporate Research, Segelhofstrasse 1 K, 5405 Baden-Dättwil, Switzerland |
| |
| Abstract: | Enthalpy-entropy compensation (EEC) is very often encountered in chemistry, biology and physics. Its origin is widely discussed since it would allow, for example, a very accurate tuning of the thermodynamic properties as a function of the reactants. However, EEC is often discarded as a statistical artefact, especially when only a limited temperature range is considered. We show that the likeliness of a statistical origin of an EEC can be established with a compensation quality factor (CQF) that depends only on the measured enthalpies and entropies and the experimental temperature range. This is directly derived from a comparison of the CQF with threshold values obtained from a large number of simulations with randomly generated Van ‘t Hoff plots. The value of CQF is furthermore a direct measure of the existence of a genuine isoequilibrium or isokinetic relationship. |
| |
| Keywords: | Compensation hydrides kinetics statistics thermodynamics |
|
|
