# Select Thermodynamic Models for Simulation

THERMO-EN-P

## Who should attend?

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

Level : Foundation

## 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.
To French entities : IFP Training is QUALIOPI certified ; you may contact your OPCO about potential funding.