Entropies of Condensed Phases and Complex Systems

A First Principles Approach

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Physics, General Physics
Cover of the book Entropies of Condensed Phases and Complex Systems by Christian Spickermann, Springer Berlin Heidelberg
View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart
Author: Christian Spickermann ISBN: 9783642157363
Publisher: Springer Berlin Heidelberg Publication: January 18, 2011
Imprint: Springer Language: English
Author: Christian Spickermann
ISBN: 9783642157363
Publisher: Springer Berlin Heidelberg
Publication: January 18, 2011
Imprint: Springer
Language: English

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.

View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart

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.

More books from Springer Berlin Heidelberg

Cover of the book Lehrmeister Ratte by Christian Spickermann
Cover of the book Tracking and Sensor Data Fusion by Christian Spickermann
Cover of the book Small Molecules in Oncology by Christian Spickermann
Cover of the book Surface Magnetism by Christian Spickermann
Cover of the book 3D Virtual Treatment Planning of Orthognathic Surgery by Christian Spickermann
Cover of the book Deformation and Flow of Polymeric Materials by Christian Spickermann
Cover of the book Psycho-Logic by Christian Spickermann
Cover of the book Semantic Applications by Christian Spickermann
Cover of the book The Establishment of Spermatogenesis in the Seminiferous Epithelium of the Pubertal Golden Hamster (Mesocricetus auratus) by Christian Spickermann
Cover of the book An Introduction to Chinese History and Culture by Christian Spickermann
Cover of the book Chemie für Biologen by Christian Spickermann
Cover of the book Alice in the Land of Plants by Christian Spickermann
Cover of the book Consciousness by Christian Spickermann
Cover of the book A Prehistory of Polymer Science by Christian Spickermann
Cover of the book Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems by Christian Spickermann
We use our own "cookies" and third party cookies to improve services and to see statistical information. By using this website, you agree to our Privacy Policy