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# Select Thermodynamic Models for Simulation

3 days GCA/THERMO
Level
Audience
• Experienced chemical or process engineers involved in process simulation or design of new processes.
Purpose
• This course leads to select and validate, through an efficient methodology, the right thermodynamic model for different processing conditions.
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.
Prerequisite
• 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.
Observation
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.
2017 course calendar
Language Dates Location Tuition Register
Oct 10 - 12 Rueil €2,020 Online By email