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## Phenomenology and Computation

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Request a sales quote### Ulrich K Deiters

### Thomas Kraska

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1st Edition, Volume 2 - April 26, 2012

Authors: Ulrich K Deiters, Thomas Kraska

Language: EnglishHardback ISBN:

9 7 8 - 0 - 4 4 4 - 5 6 3 4 7 - 7

eBook ISBN:

9 7 8 - 0 - 4 4 4 - 5 6 3 5 4 - 5

The book begins with an overview of the phase diagrams of fluid mixtures (fluid = liquid, gas, or supercritical state), which can show an astonishing variety when elevated pr… Read more

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Immediately download your ebook while waiting for your print delivery. No promo code is needed.

The book begins with an overview of the phase diagrams of fluid mixtures (fluid = liquid, gas, or supercritical state), which can show an astonishing variety when elevated pressures are taken into account; phenomena like retrograde condensation (single and double) and azeotropy (normal and double) are discussed. It then gives an introduction into the relevant thermodynamic equations for fluid mixtures, including some that are rarely found in modern textbooks, and shows how they can they be used to compute phase diagrams and related properties. This chapter gives a consistent and axiomatic approach to fluid thermodynamics; it avoids using activity coefficients. Further chapters are dedicated to solid-fluid phase equilibria and global phase diagrams (systematic search for phase diagram classes). The appendix contains numerical algorithms needed for the computations. The book thus enables the reader to create or improve computer programs for the calculation of fluid phase diagrams.

- introduces phase diagram classes, how to recognize them and identify their characteristic features
- presents rational nomenclature of binary fluid phase diagrams
- includes problems and solutions for self-testing, exercises or seminars

Students of chemical engineering, chemical engineers and physical chemists specializing in fluids; companies involved in chemical engineering (separation processes, high-pressure operations) or in producing software for chemical engineers

1 Introduction 1.1 What are fluids?1.2 Why should you read this book?1.3 What is the scope of this book?1.4 Do you have to read the whole book? 1.5 Some conventions 2 Phenomenology of phase diagrams2.1 Basic considerations 2.2 Experimentally known binary phase diagram classes2.3 Phase diagrams of polymer solutions2.4 Rational nomenclature of phase diagram classes2.5 Phase diagram types of ternary mixtures3 Experimental observation of phase equilibria3.1 Warning3.2 Overview3.3 Synthetic methods3.4 Analytic methods 3.5 Transient methods4 Thermodynamic variables and functions4.1 Fundamentals4.2 Energy functions and the equation of state4.3 Residual, excess, and partial molar quantities4.4 Jacobian determinants4.5 Variables of historical interest5 Stability and equilibrium 5.1 Criteria of equilibrium5.2 Thermodynamic stability criteria and 2nd Law5.3 Phase equilibria of pure substances5.4 Critical points of pure fluids5.5 Phase equilibria of binary mixtures5.6 Critical curves5.7 3-phase curves5.8 Isochoric thermodynamics5.9 Heat effects of phase transitions6 Solid–fluid equilibrium 6.1 Thermodynamic functions of solids6.2 Equilibrium of a pure solid and a mixed fluid phase6.3 Remarks on phase diagrams of binary mixtures6.4 Impure solids7 Equations of state for pure fluids 7.1 Fundamentals7.2 The ideal gas7.3 Cubic equations of state7.4 Equations of state based on molecular theory7.5 Reference equations of state7.6 The corresponding-states principle7.7 Near-critical behaviour8 Equations of state for mixtures8.1 Fundamentals8.2 1-fluid theory8.3 Combining rules8.4 n-fluid theories8.5 The mean-density approximation8.6 Advanced theory8.7 GE-based mixing rules8.8 Fuzzy components9 Global phase diagramsAppendix:A Algebraic and numeric methodsB ProofsC Equations of state

- No. of pages: 370
- Language: English
- Edition: 1
- Volume: 2
- Published: April 26, 2012
- Imprint: Elsevier
- Hardback ISBN: 9780444563477
- eBook ISBN: 9780444563545

UD

Ulrich Deiters was born in 1953. He studied chemistry at the Ruhr University of Bochum (Germany), where he, under the supervision of Gerhard M. Schneider, obtained his doctorate in physical chemistry in 1979. He then joined the groups of Keith E. Gubbins and William B. Streett at the Cornell University, Ithaca (USA). After his return to Bochum he founded his own research group. He served for many years as chairman of the IUPAC Subcomittee on Thermodynamic Data. In 1993 he became a professor of physical chemistry at the University of Cologne, from where he formally retired in 2018. His main research fields are the thermodynamics and statistical thermodynamics of fluid mixtures, Monte Carlo simulation, prediction of thermodynamic data *ab initio *from quantum mechanical calculations, and the development of mathematical methods for the prediction of phase diagrams.

Affiliations and expertise

Institute of Physical Chemistry, University of Cologne, GermanyTK

Thomas Kraska was born in 1964. He studied chemistry at the Ruhr University of Bochum (Germany), where he, under the supervision of Ulrich K. Deiters, obtained his doctorate in physical chemistry in 1992. He then joined the group of Keith E. Gubbins at Cornell University, Ithaca (USA) for two years, followed by a research stay for 6 months in the group of Kenneth S. Pitzer at UC Berkeley (USA). He returned to Cologne University in Germany and founded his own research group. In 1999 he obtained his habilitation and continued in Cologne with research on molecular thermodynamics, MD simulation, and the nucleation and growth of metallic and pharmaceutical nanoparticles. At present he is active in the field of chemical education, fostering physical chemistry, mathematization, and molecular simulation in secondary chemistry education.

Affiliations and expertise

Institute of Physical Chemistry, University of Cologne, GermanyRead *High-Pressure Fluid Phase Equilibria* on ScienceDirect