Entropies of Condensed Phases and Complex Systems
A First Principles Approach
Authors: Spickermann, Christian
Free Preview- Increases our understanding of the nature of condensed phase thermodynamics
- Shows how the systematic improvement of calculated thermodynamics is possible using highly accurate quantum chemical data
- Nominated for a Springer Theses Prize by the Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry, Leipzig
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- About this book
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Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.
- Table of contents (7 chapters)
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Introduction
Pages 1-3
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From Atomistic Calculations to Thermodynamic Quantities
Pages 5-41
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Assessment of the Rigid Rotor Harmonic Oscillator Model at Increased Densities
Pages 43-119
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Liquid Phase Thermodynamics from the Quantum Cluster Equilibrium Model
Pages 121-175
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Phase Transitions
Pages 177-210
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Table of contents (7 chapters)
- Download Sample pages 2 PDF (672.8 KB)
- Download Table of contents PDF (65.6 KB)
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Bibliographic Information
- Bibliographic Information
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- Book Title
- Entropies of Condensed Phases and Complex Systems
- Book Subtitle
- A First Principles Approach
- Authors
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- Christian Spickermann
- Series Title
- Springer Theses
- Copyright
- 2011
- Publisher
- Springer-Verlag Berlin Heidelberg
- Copyright Holder
- Springer-Verlag Berlin Heidelberg
- eBook ISBN
- 978-3-642-15736-3
- DOI
- 10.1007/978-3-642-15736-3
- Hardcover ISBN
- 978-3-642-15735-6
- Softcover ISBN
- 978-3-642-26678-2
- Series ISSN
- 2190-5053
- Edition Number
- 1
- Number of Pages
- XVI, 225
- Topics
