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Thermodynamic Models, Fundamentals and Computational Aspects


Technical University of Denmark


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

Learning objectives:
A student who has met the objectives of the course will be able to:
  • 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

Contents:
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).

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Course organizer
Georgios , Wei
Place/Venue
Anker Engelunds Vej 1
City
2800 Kgs. Lyngby
Country
Denmark
Workload
7.5
Link
http://kurser.dtu.dk/course/28909