**Thermodynamic Models: Fundamentals and Computational Aspects**

Author(s) : Michael L. Michelsen & Jorgen Mollerup.

ISBN : 87-989961-3-4

Second edition 2007, 2nd printing 2018, Tie-Line Publications

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**Abstract**

With this book the authors provide a solid framework for developing efficient and robust algorithms for calculation of phase equilibrium of non-ideal mixtures as related to the design and operation of complex processes in the chemical and petroleum

industry.

Starting from classical thermodynamics, the reader is introduced to the various

steps involved in calculating thermodynamic properties and their implication in state of the art phase equilibrium calculation methods, all in a clear and well organized

succession.

The material presented in this book is suitable for advanced graduate-level courses. It will also be an essential reference in the industry for scientific and engineering

development of efficient computational tools for multicomponent multiphase mixtures.

**Educational Software Included**

As a supplement to the book a Fortran source module for calculation of fugacity coefficients

and all associated derivatives from standard cubic equations of state can be downloaded for free on this web site (see below). The module which includes a small component data base provides the reader with a helpful starting point for implementing and applying the algorithms described in the text.

A list of exercises for some of the book chapters is also available on the publisher’s web site. In these exercises the students are expected to build programs of increasing

complexity based on the recommendations in the text.

The web site further more contains an executable file, capable of performing calculations

of two-phase and multiphase equilibrium at constant temperature and pressure

as well as calculating the phase envelope for a mixture, using the database

from the source module. The executable file enables the students to verify whether

their own programs function correctly.

Finally, a list of problems that has been used by the authors for exam problems over the years is included. This material will be updated on the web site (download).

**Contents (382 pages)**

Chapters:

1. An Outline of the Classical Thermodynamics (p1)

2. Calculation of Thermodynamic Properties (p61)

3. Thermodynamic Properties from a Cubic Equation of State (p73)

4. The Ultimate Two-Parameter Equation of State (p99)

5. Excess Gibbs Energy Models (p125)

6. Electrolytes – Ions and Zwitterions (p163)

7. Excess Gibbs Energy Models in Equations of State (p207)

8. General Equations of Phase Equilibrium (p221)

9. Stability Analysis and Critical Points (p231)

10. The Isothermal Two-Phase Flash (p251)

11. The Multiphase Isothermal Flash (p281)

12. Saturation Points and Phase Envelopes (p297)

13. Chemical Reaction Equilibrium (p327)

14. Other State Function Based Specifications (p357)

Appendix:

Numerical Methods (p365)

a1. Non-linear algebraic equations

a2. The Newton-Raphson method

a3. Other choices of A

a4. Successive substitution

a5. Quasi-Newton methods

a6. Unconstrained minimization

a7. Constrained minimization

a8. Eigenvalues and Eigenvectors

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