Course content

The course is given every second year, next time spring semester 2015.
Part I: Theoretical study of thermodynamics with emphasis on Euler-homogenous functions. Generalization of the concept of intensive and extensive variables. Exchange of variable sets using the theory of Legendre transforms. E.g. U(S,V,N) to A(T,V,N), and further on to G(T,p,N). Differentiation of the transformed functions. Extension to multicomponent mixtures. Thermodynamic state functions used in the calculation of phase and reaction equilibria. Computation of thermodynamic state diagrams. Direct substitution and Newton-Lagrange formulation, linear programming. Thermodynamic optimum and stability.

Part II: Individual or team-based project work. Possible topics include: Implementation of thermodynamic models, parameter fitting of experimental data, development of thermodynamic calculation programs.

Learning outcome

Knowledge:
The student knows about the Legendre transforms of thermodynamic energy functions and the minimization principle derived from these transforms leading to the criteria of thermodynamic equiilibrium – for both chemical reaction and multi-phase systems. She does also know about the several ways of modelling fluid phase equilibria in terms of chemical potentials, fugacity coefficients and activity coefficients.

Skills:
The student is able to implement a full thermodynamic framework based on either a Helmholtz residual function or an excess Gibbs energy modell including pertinent choices for the pure component standard states. She is also able to formulate ,and solve, the necessary equations that describe a chemical reaction problem, or phase equilibrium problem, in terms of expressions for the chemical potentials of the mixture.

General competence:
The student has a firm understanding of thermodynamic modelling principles and thermodynamic equilibrium theory including the criteria for local and global phase stability.

Learning methods and activities

Lectures (Part I) and individual project work (Part II). Compulsory colloquiums and student presentations in Part II.

Compulsory assignments

• Written essay

Recommended previous knowledge

Theoretical knowledge of thermodynamics for multicomponent systems, numerical methods and linear algebra. It is a big advantage that the student has some prior (practical) knowledge about mathematical modelling and programming.

Required previous knowledge

Thermodynamics, physcial chemistry and linear algebra.

Course materials

1) M. Modell and R. C. Reid "Thermodynamics and Its Applications", 2nd ed., Prentice-Hall, Chapter 9 (30 pp.)
2) H. Callen "Thermodynamics and an Introduction to Thermostatistics", 2nd ed., John Wiley (1985), Chapters 3 and 5 (40 pp.)
3) Private lecture notes (50 pp.)
4) Individually selected articles (ca. 30 pp.)

Credit reductions