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2011, ISBN: 3642157351

[EAN: 9783642157356], Neubuch, [SC: 0.0], [PU: Springer Berlin Heidelberg], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; F… Mehr…

NEW BOOK. Versandkosten:Versandkostenfrei. (EUR 0.00) AHA-BUCH GmbH, Einbeck, Germany [51283250] [Rating: 5 (von 5)]
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Christian Spickermann:

Entropies of Condensed Phases and Complex Systems - gebunden oder broschiert

2011, ISBN: 3642157351

[EAN: 9783642157356], Neubuch, [PU: Springer Berlin Heidelberg Jan 2011], MATHEMATIK / PHYSIK, CHEMIE; STATISTIK; DYNAMIK (PHYSIKALISCH) THERMODYNAMIK; WÄRMELEHRE ENTROPYCALCULATIONS; FIR… Mehr…

NEW BOOK. Versandkosten:Versandkostenfrei. (EUR 0.00) BuchWeltWeit Inh. Ludwig Meier e.K., Bergisch Gladbach, Germany [57449362] [Rating: 5 (von 5)]
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Entropies of Condensed Phases and Complex Systems - neues Buch

2014

ISBN: 9783642157356

[ED: Buch], [PU: Springer Berlin Heidelberg], Neuware - Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a… Mehr…

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Christian Spickermann:
Entropies of Condensed Phases and Complex Systems - gebunden oder broschiert

2011, ISBN: 9783642157356

[ED: Gebunden], [PU: Springer Berlin Heidelberg], Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Nominated by Wilhelm-Ostwald Institute o… Mehr…

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Christian Spickermann:
Entropies of Condensed Phases and Complex Systems - neues Buch

2011, ISBN: 3642157351

This thesis presents a compact and coherent introduction of basic theoretical features, which provides a foundation for the development of approaches for calculation of condensed phase en… Mehr…

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Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)

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.

Detailangaben zur CD - Entropies of Condensed Phases and Complex Systems: A First Principles Approach (Springer Theses)


EAN (ISBN-13): 9783642157356
ISBN (ISBN-10): 3642157351
Gebundene Ausgabe
Taschenbuch
Erscheinungsjahr: 2011
Herausgeber: Springer
225 Seiten
Gewicht: 0,554 kg
Sprache: eng/Englisch

CD in der Datenbank seit 2009-06-17T08:25:43+02:00 (Berlin)
Detailseite zuletzt geändert am 2023-11-13T11:13:20+01:00 (Berlin)
EAN: 9783642157356

EAN - alternative Schreibweisen:
3-642-15735-1, 978-3-642-15735-6
Alternative Schreibweisen und verwandte Suchbegriffe:
Autor der CD: spickermann, spick, christian
Titel der CD: system entropie, entropies condensed phases and complex systems first principles approach springer theses


Daten vom Verlag:

Autor/in: Christian Spickermann
Titel: Springer Theses; Entropies of Condensed Phases and Complex Systems - A First Principles Approach
Verlag: Springer; Springer Berlin
225 Seiten
Erscheinungsjahr: 2011-01-14
Berlin; Heidelberg; DE
Gedruckt / Hergestellt in Niederlande.
Sprache: Englisch
106,99 € (DE)
109,99 € (AT)
118,00 CHF (CH)
POD
XVI, 225 p.

BB; Hardcover, Softcover / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Chemie; Entropy calculations; First principles methods; Liquid phase thermodynamics; Liquid vapor phase transition; Quantum Cluster Equilibrium model; Rigid-rotor-harmonic-oscillator approximation; Solvent effects; Supramolecular Chemistry; Theoretical Chemistry; Complex Systems; Thermodynamics; Mathematical Applications in Chemistry; Theoretical, Mathematical and Computational Physics; Kybernetik und Systemtheorie; Thermodynamik und Wärme; Mathematische Physik; BC

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.
Nominated by Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry Leipzig, Germany, for a Springer Theses Prize Demonstrates how the systematic improvement of calculated thermodynamics is possible using highly accurate quantum chemical data and applying models and methods Increases our understanding of the nature of condensed phase thermodynamics Includes supplementary material: sn.pub/extras

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