Single-Course English 7.5 ECTS

Thermodynamic Models, Fundamentals and Computational Aspects

Overall Course Objectives

The course is of relevance for researchers engaged in the development and implementation of thermodynamic models for process simulation.

Learning Objectives

  • Derive thermodynamic properties from an Equation of State
  • Develop an efficient computer code for an Equation of State
  • Investigate whether a given Equation of State code is thermodynamically consistent
  • Use stability analysis in equilibrium calculations
  • Write a computer program for the multicomponent PT flash
  • Calculate phase envelopes
  • Write a computer code for calculation of chemical equilibrium
  • Apply chemical theory in models for physical properties
  • Learn thermodynamic models for different applications
  • Present the most popular thermodynamic models

Course Content

The state functions, the second law, conditions of equilibrium, derivation of thermodynamic properties, checking model expressions and model consistency. Equilibrium and stability, critical points, effects of gravitation, surface tension and thermal gradients. Chemical equilibrium. Equations of state, corresponding state models and excess Gibbs energy models. Mixing rules from excess Gibbs energy models. Chemical – and association models General equilibrium relations and material balances. The PT-flash: Successive substitution, the Rachford-Rice equation, acceleration, higher order methods and stability analysis. The multiphase flash. General state function based specifications. Dew- and bubble points, stability analysis and the calculation of critical point. Chemical equilibrium calculation.
Thermodynamic models (cubic equations of state, activity coefficient models, advanced mixing rules, association models).

Recommended prerequisites

Chemical Engineering Thermodynamics and a working knowledge of Fortran

Teaching Method

Lectures, class room problems and computer exercises (in teams of two) in the first two weeks. During the final week the participants complete and write a report on a major exam problem.

Limited number of seats

Minimum: 10, Maximum: 25.

Please be aware that this course has a minimum requirement for the number of participants needed, in order for it to be held. If these requirements are not met, then the course will not be held. Furthermore, there is a limited number of seats available. If there are too many applicants, a pool will be created for the remainder of the qualified applicants, and they will be selected at random. You will be informed 8 days before the start of the course, whether you have been allocated a spot.

See course in the course database.





3 weeks


Chemical Engineering


DTU Lyngby Campus

Course code 28909
Course type PhD
Semester start Week 32
Semester end Week 34
Days Mon-fri 8:00-17:00

15.900,00 DKK

Please note that this course has participants limitation. Read more