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Select Thermodynamic Models for Simulation

  • Experienced chemical or process engineers involved in process simulation or design of new processes.
  • To select and validate, through an efficient methodology, the right thermodynamic model for different processing conditions.
Learning Objectives
  • To gain a practical understanding of fluid behavior.
  • To understand the link between molecular structures and fluid behavior.
  • To identify and validate the best thermodynamic model applied to some of industry-based cases.
  • Understanding of fluid phases behavior and process simulation.
Ways and 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.
Instructors are world-class experts in Thermodynamics from IFP Energies nouvelles and industry experts.

Physico-chemical properties and characterization of pure components 0.25 day
  • 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 0.5 day
  • 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 0.5 day
  • 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 and advanced thermodynamic models 0.75 day
  • 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 0.5 day
  • 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 0.5 day
  • How to select and use a model for different applications?
  • Emphasis on the compulsory need for a relevant model.
2016 course calendar
Language Dates Location Tuition Register
Oct 11 - 13 Rueil €1,980 Online By email