Select Thermodynamic Models for SimulationGCA/THERMO

Who should attend?

  • This course leads to select and validate, through an efficient methodology, the right thermodynamic model for different processing conditions.
Audience :
  • Experienced chemical or process engineers involved in process simulation or design of new processes.

Level : Advanced

Course Content

  • PHYSICO-CHEMICAL PROPERTIES & CHARACTERIZATION OF PURE COMPONENTS

      • Ideal gas behavior and equations of states; the corresponding states principle (ex: the Lee&Kesler method).
      • Useful correlations for vapor pressure (ex: Antoine), liquid molar volume (ex: Rackett), heat capacity (ex: Aly & Lee), enthalpy of vaporization (ex: use of the Clapeyron equation).
      • Group contribution methods (ex: Joback).
      • Application: compute the normal boiling temperature, heat of vaporization and liquid molar volume of a complex compound.
  • VAPOR-LIQUID EQUILIBRIUM OF IDEAL MIXTURES

      • Phase diagrams (PT, isobaric, isothermal) and main laws (Raoult, Henry).
      • Computation principles (ex: Rachford-Rice).
      • Applications:
      • Calculate LPG entrainment using a liquid solvent.
      • Calculate the process conditions in a distillation column, using bubble or dew temperatures.
  • PHASE EQUILIBRIUM OF NON-IDEAL MIXTURES

      • Use of activity coefficient and significance of infinite dilution properties (relationship with Henry’s law).
      • Azeotropy and its molecular significance.
      • Parameter fitting using a simple model (ex: Margules).
      • Application: hexane + acetone mixture.
      • Liquid-liquid phase split with the example of water-hydrocarbon.
      • Application: recognize and read binary phase diagrams.
  • CURRENT & ADVANCED THERMODYNAMIC MODELS

      • Definition of fugacity; homogeneous and heterogeneous models.
      • Main activity coefficient models, their theoretical foundations and their parameters: Margules; Flory; Regular solutions; Flory-Hugins; NRTL; UNIQUAC; UNIFAC.
      • Cubic equations of state, their parameters and limitations (PengRobinson, SoaveRedlichKwong): alfa functions and mixing rules.
      • Some advanced models and their molecular significance.
  • CASE STUDIES FOR MODELS SELECTION

      • Case studies for chemistry and oil refining:
      • C4 distillation: comparison of the efficiency without and with a solvent (extractive distillation, butadiene or acetonitrile).
      • Biofuels: esterification process and separations of alcohol/ester systems.
  • RETURN OF EXPERIENCE OF AN OPERATIONAL ENGINEER

      • How to select and use a model for different applications?
      • Emphasis on the compulsory need for a relevant model.

Learning Objectives

  • Upon completion of the course, the participants will be able to:
  • gain a practical understanding of fluid behavior,
  • understand the link between molecular structures and fluid behavior,
  • identify and validate the best thermodynamic model applied to some of industry-based cases.

Ways & Means

  • Subjects are presented from a practical point of view.
  • Specific data file including data, diagrams, charts and correlations used in the different technical areas of chemical engineering.
  • Many practical applications based on real data.