Chemical Thermodynamics for Process Simulation

3(4)-day online course, Instructor:  Dr. Jürgen Rarey
next courses:

September, 20. – 22. 2022 (English, Online, European time zone, Rareytec Co., Ltd.)
flyer, registration
(optional days for thermodynamics in process simulators CHEMCAD, Aspen Plus)

October, 12. – 14. 2022 (English, Berlin Offline, European time zone, Rareytec Co., Ltd.)
flyer, registration
(optional days for thermodynamics in process simulators CHEMCAD, Aspen Plus)

October, 18. – 20. 2022 (German, Berlin Offline, European time zone, Rareytec Co., Ltd.)
flyer, registration
(optional days for thermodynamics in process simulators CHEMCAD, Aspen Plus)
(1 of 10 available)

November 1. – 3. (4.) 2022 (English, Online, Houston time zone, Chemstations Inc.)
flyer, registration
(optional day for thermodynamics in process simulator CHEMCAD)
(5 of 6 available)

With the ever increasing application of process simulation software tools like Aspen Plus®, ProSimPlus®, Hysys®, CHEMCAD®, Pro/II®, UNISIM® etc., engineers are confronted with the vast complexity of the underlying models and thermodynamic relationships. A sound knowledge and intuitive understanding of these process engineering fundamentals is vital for the development (synthesis), design and optimization of chemical processes. It is generally accepted, that any flaw in the underlying models and parameters usually leads to unrealistic simulation results.

Within this very popular course (more than 1000 participants in the last 20 years) professionals from industry and academics will become familiar with the possibilities and limitations of currently used methods and models. The course focuses on those aspects, which I consider to be of primary importance for the successful modeling of single separation units or whole chemical plants.

Besides the thermodynamic properties of pure components, especially the behavior of multicomponent mixtures will be covered with special attention to phase equilibria, also those of electrolyte systems.

The presentation is organized in four parts:

  • Basic pure component and mixture behaviors are presented together with the models that are typically employed in process simulation (equations of state, gE-models, and special correlations for pure component properties like e.g. vapor pressure). This includes discussion of VLE (separation factor, azeotropic behavior, …) and miscibility gaps, gas solubility, solid solubility, … and covers the different ways to obtain especially the binary interaction parameters (BIP).
  • Estimation methods for pure component properties (mainly group contribution) and mixture behavior (UNIFAC, mod. UNIFAC, PSRK; …) are vital in cases no experimental data are available. Their basis and range of applicability will be discussed in detail.
  • Following the basics of thermodynamics, models and property estimation, various approaches to process engineering problems using modern thermodynamic methods will be presented. These include for example hybrid or pressure swing processes, the selection of suitable entrainers for special separation processes like azeotropic and extractive distillation and extraction. In this part, participants should gain an improved understanding of the various graphical representations of the real behavior of mixtures such as plots on solvent-free basis, contour lines, residual curves incl. boundary lines or surfaces, azeotropic points …).
  • Following the first 3 days an optional fourth day offers a workshop on thermophysical properties in the Aspen Plus® simulator (European courses only) and/or a parallel training day using the CHEMCAD simulator.

Practical tutorials are included to deepen the understanding of the various topics. The course is available in the English and German language.

Space is limited and early registration is recommended. The number of participants is limited to 6. Participants should use a second screen on their computer and face into the camera.

Registration fee is changing due to inflation and can be found on the info and registration forms. Registration earlier than 60 days before the course date is honored by an early-bird reduction of € 100. The registration fee includes a copy of the course material and the textbook “Chemical Thermodynamics for Process Simulation”.


Dr. Jürgen Rarey, Rareytec Co. Ltd.                                                



10.0010.30Welcome, Introduction
–  Introduction of lecturer and participants
–  Course introduction
–  Technical information
 10.3012.15Pure Component Properties I
–  PvT-behavior of pure components
–  Equations of state VdW, SRK, PR, corresponding state principle, critical data
 12.1513.15Lunch Break
 13.1515.15Pure Component Properties II
–  Special equations of state, chemical theory, high precision, PC-SAFT
–  Residual functions, enthalpy calculation options in a simulator
–  Vapor pressure, enthalpy of vaporization
 15.1515.30Coffee Break
 15.3016.15Pure Component Properties III
– Visco­sity, thermal conductivity
–  Molecular structures and property estimation, Joback and new methods
 16.1517.30Importance of Phase Equilibria
Thermodynamic Fundamentals I
–  Auxiliary functions gi, ji
–  Activity coefficient models (gE-Models)
 19.00  Dinner
Wednesday  9.00 10.30Thermodynamic Fundamentals II
–  Calculation of vapor-liquid equilibria
–  Parameter fitting, consistency tests, …
–  Activity coefficients at infinite dilution, excess enthalpies
  Simultaneous description of phase equilibria and properties
   (Recommended Values) 
–  Separation factors and azeotropic points as function of temperature
 10.3010.45Coffee Break
 10.4511.15Thermodynamic Fundamentals III
–  Equations of state for mixtures, mixing rules
 11.15 12.15Tutorial “Pure Component Properties” and “Phase Equilibria”
 12.1513.15Lunch Break
 13.1514.45Special Phase Equilibria I
Liquid-liquid equilibria, gas solubilities, solid-liquid equilibria, supercritical extraction, osmotic pressure
 14.4515.00Coffee Break
 15.0015.45Special Phase Equilibria II
Electrolyte systems
 15.4516.45Group Contribution Methods for the Estimation of Phase Equilibria
–  Equations of state, mixing rules, modern group-contribution equations of state
   (e.g. PSRK, VTPR)
 16.4517.30Application of the Dortmund Data Bank, DDBSP (demo)
Thursday9.0011.00Different Applications of gE-Models
–  Residual curves, distillation lines, boundary curves/surfaces
Special Separation Processes
Extractive and azeotropic distillation
Criteria for Entrainer Selection
 11.0011.15Coffee Break
 11.1512.15Tutorial “Thermodynamic Properties and Application”
 12.1513.15Lunch Break
 13.1514.45Experimental determination of Pure Component and Mixture Data
 14.4515.30Further Applications of gE-Models and Equations of State
– Chemical equilibria in gas and liquid phase, solvent effects on reaction kinetic and  
  equilibrium, pressure effects on vapor phase equilibria
– Environmental distribution coefficients
– Flash point of flammable liquid mixtures
 15.3015.45Coffee Break
 15.4516.30Summary, Discussion
Optional 1


16.30Physical Properties in CHEMCAD Components, physical property parameters, analysisAdding a new component, pure component data estimation and regressionThermodynamic wizard, settingsBinary analysisBinary interaction parameters (BIPs), sources, regression, estimationTernary diagrams, residual curve plotsElectrolytes, apparent and true components, reactions and data regressionSolid-Liquid equilibriaSpecial models (amine, sour water, …) 
 10.4511.00Coffee Break 
 12.1513.15Lunch Break 
 14.4515.00Coffee Break 
Optional 2 9.00 10.45Session I
Introduction to Aspen Properties Example Property Method Ideal
 10.4511.00Coffee Break 
11.0012.15Session II
– Routes, Models, Methods – Selecting a Property Method – Thermodynamic Model Parameters
 12.1513.15Lunch Break 
 13.1514.45Session III
– Property Analysis – gE-Model BIPs, Data Regression – Solid Solubility
 14.4515.00Coffee Break 
 15.0016.30Session IV
– Property Estimation – Electrolyte Mixtures
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