Scientific Program


2018 EFCE Distinguished Lecture in Thermodynamics and Transport Properties



Invited plenary lectures

Coutinho João A. P. - Ionic liquids and water: The secrets of a happy and fruitful marriage

Hasse Hans - Digitalization and Thermodynamic Modeling

Lederer Jaromír - Trends in refining and petrochemical sector – challenge for an applied thermodynamics?

Muller Erich - Coarse-grained models for molecular simulation : application to hydrocarbon reservoir fluids

Simond Mickaël - CALNESIS - How two PhDs in thermodynamics can help industry?

Smith William R. - Thermodynamically Inspired Molecular Simulation of Chemical Reaction Equilibria 


Complete list of oral presentations

Bepete Simbarashe On the possibility of energy optimization in vaporization processes through unsteady state heat addition. 
Bertrand Murielle Taking account for ideality deviation of uranium peroxide and neodymium oxalate precipitations 
Cervinka Ctirad Ab initio predictions of sublimation pressures for molecular crystals
Crespo Emanuel A coarse-grained model of choline chloride for the modelling of deep eutectic solvents using the soft-SAFT equation of state.
Cripwell Jamie Accounting for cross association using a universal and physically consistent approach in the SAFT framework
de Hemptinne Jean-Charles Modeling of mixed solvent electrolyte systems
Domańska Urszula Selectivity in separation processes based on limiting activity coefficients
Eckert Frank COSMO-RS for compressible fluids and non-ideal gases
Enders Sabine The modelling of interfacial properties in liquid-liquid systems superpositioned by chemical equilibrium
Fischer Matthias Methodical Evaluation of Entropy Scaling of the Viscosity of Mixtures using Molecular Simulations of Model-Mixtures
Gaganis Vassilis Rapid and thermodynamically consistent phase behaviour calculations in process simulation
Haghbakhsh Reza Experimental investigation of volumetric properties of aqueous mixtures of (1 ChCl + 3 Phenol) for a better understanding of DESs at a molecular scale
Heier Michaela Systematic Molecular Dynamics Simulation Study of Adsorption and Contact Angles in Dispersive Systems
Hens Remco Application of the Wolf method to Continuous Fractional Component Monte Carlo Simulations
Hopp Madlen Viscosity, thermal conductivity and self-diffusion using entropy scaling and PCP-SAFT
Iwai Yoshio Correlation of vapor-liquid equilibria for binary systems by EoS-GE with new activity coefficient model
Jirasek Fabian NMR Spectroscopic Method for Estimating Activity Coefficients  of Target Components in Poorly Specified Mixtures
Kessler Elmar Structure-property relationships for the design of amines for the reactive CO2 absorption
Knoetze Johannes H. Advantages and Disadvantages of more complex Ternary Phase Equilibria Measurements for Supercritical Systems
Kruger Francois Johan Phase equilibrium measurements and modelling of glycol + water + natural gas systems for the design of subsea dehydration units
Langenbach Kai Description and prediction of thermodynamic and structural properties of dipolar Description and prediction of thermodynamic and structural properties of dipolar fluids using a functional equation of state: Co-Oriented Fluid Functional Equation for Electrostatic interactions
Losey James Comparison of the molecular flux of water models flowing through carbon nanotubes
Malani Ateeque Multiscale Simulation Studies of CO2 Separation and CH4 Storage in Two Dimensional (2D) Covalent Organic Framework (2D-COF) Nanoporous Materials
Mohamed Amro CO2 selective metal organic framework ZIF-8 modified through ionic liquid encapsulation: a computational study
Moine Edouard A robust, systematic and univocal parameterization from commonly available experimental data for an optimized SAFT-type equation of state
Müller Simon Solubility of Salts in Mixtures of Solvents with the Predictive Model COSMO RS ES: Improvements for Low Permittivity Systems
Nichita Dan Vladimir Volume-based phase stability analysis including capillary pressure
Nikolaidis Ilias Predictive modeling of the phase behavior of asymmetric hydrocarbon mixtures via Molecular Simulations and Equations of State
Paduszynski Kamil Computer-Aided Molecular Design of New Task-Specific Ionic Liquids  for Extractive Desulfurization of Gasoline
Papavasileiou Konstantinos Water-based fracturing fluids in kaolinite slit pores: a molecular dynamics study on component distribution and mobility
Petropoulou Eirini Extension of the UMR-PRU model to natural gas mixtures containing glycols and application
Polishuk Ilya Comparison of CP-PC-SAFT and SAFT-VR-Mie in predicting phase behavior of associating systems at high pressures I. Ammonia – hydrocarbons.
Privat Romain I have a dream: all the thermodynamic models are benchmarked and compared using the same reference database
Rahbari Ahmadreza Computation of Partial Molar Properties Using Continuous Fractional Component Monte Carlo
Regueira Teresa Extended PVT study of high pressure-high temperature reservoir fluids including the reverse Joule-Thomson effect
Sandoval Diego Phase envelope in the presence of capillary pressure calculated using volume-based thermodynamics
Schwarz Cara Thermodynamic modelling of systems containing supercritical CO2 with detergent range alkanes and alcohols
Simoes Santos Mirella Self-diffusion coefficients of CO2 and n-alkanes mixtures confined by inorganic materials
Stephan Simon Interfacial Properties of Binary Lennard-Jones Mixtures by Molecular Simulation and Density Gradient Theory
Sun Li Thermodynamic Modeling of Dissociation Conditions of Semi-clathrate Hydrates of Tetra-n-butyl Ammonium Halides Using Electrolyte CPA Equation of State
Terazima Masahide Thermodynamical properties of short lived intermediates to reveal driving force of reactions of a blue light photosensor protein
Tsanas Christos Calculation of multiphase chemical equilibrium in electrolyte solutions with non-stoichiometric methods
Victorov Alexey Reversible spatial networks in solutions of aggregating chainlike molecules from modeling and simulation
Vinhal Andre P.C.M. Global representation of phase equilibria and critical properties of fluids containing associating species
Volkov Nikolai Molecular dynamics study of diffusion in ionic micellar solutions
Wysoczanska Kamila Thermodynamic properties of aqueous vitamin solutions: experimental and PC-SAFT modeling
Zeiner Tim Interfacial Properties of Aqueous Two Phase Systems Based on Linear and Hyperbranched Polymers
Zimmermann Patrick A thermodynamical consistent CFD model for liquid-liquid demixing 



  • It is assumed that all oral presentations will be in the form of *.ppt(x) (PowerPoint) or *.pdf (AdobeAcrobat) files, stored either on a flash-disc.
  • The provided PC runs under WINDOWS-10 with MS Office 2016.
  • Be sure that your flash-disc works properly under Windows O/S.


Complete list of poster presentations

Org. No. Surname Name Title
1 Becker Tim Molecular simulations to estimate high temperature solubility data of NH3/IL working pairs for double-effect absorption heat pump cycles
2 Bertrand Murielle Modelling of krypton-xenon separation by dynamic fixed-bed adsorption on zeolite
3 Bertrand Murielle Thermodynamic study of uranium oxalate precipitation: solubility and supersaturation ratio determination
4 Camacho Vergara Edgar Luis Adsorption and interfacial tension of inhomogeneous fluids with classical density functional theory approaches
5 Crespo Emanuel Glymes as an alternative solvent for gas processing.
6 Cripwell Jamie Exploring the applications of a discretised approach to parameter regression in SAFT-VR Mie
7 De Angelis Maria Grazia Modelling facilitated transport in Polyvinyl amine (PVAm) membranes for CO2 capture: insights from Molecular Dynamics and PC-SAFT EoS.
8 De Angelis Maria Grazia Atomistic simulation of local segmental dynamics and gas diffusion in CO2–polystyrene systems
9 Domańska Urszula Separation of heptane/ethanol with ionic liquids. Ternary liquid-liquid phase equilibrium data
10 Domańska Urszula Ternary LLE measurements for the separation of ethylbenzene/styrene with ionic liquids
11 Emelyanova Ksenia Molecular thermodynamic modeling of spontaneous bilayer perforation in aqueous salt solutions of mixed surfactants
12 Enders Sabine Gas Solubility in Semicrystalline Polymers – Cavitation Stress Theory coupled with Sanchez-Lacombe EOS
13 Goutaudier Christelle Octanol-water partition coefficient of phthalates: Comparison between experimental and calculated data
14 Haarmann Niklas Heterosegmental Modeling of Thermodynamic Properties of Long-Chain Molecules using PC-SAFT
15 Haghbakhsh Reza Natural gas sweetening using a green solvent in the pressure swing process
16 Haghbakhsh Reza Experimental investigation of solubility of some aliphatic and aromatic hydrocarbons in a deep eutectic solvent
17 Iakovleva Ekaterina Alekseyevna Effect of sugar additive on partition behavior of bioorganic compounds in aqueous biphasic systems containing nonionic surfactant Triton X-114
18 Jamali Rafsanjani Asma Comparing the results of two different approaches to represent fluids properties in the wide range of PVT values
19 Knierbein Michael High-Pressure Influence on an Organocatalytic Reaction
20 Korchak Petr Partitioning behavior of L-tryptophan in aqueous-salt biphasic systems formed by water-miscible alkylimidazolium ionic liquids with different anions
21 Koulocheris Vassilis Predicting the solubility of mercury in hydrocarbons, compressed gases, water and methanol with the UMR-PRU model
22 Liu Yiqun Experimental study of high pressure density and viscosity of asymmetric mixtures related to reservoir fluids
23 Macedo Eugénia A. Partitioning of DNP-amino acids in ionic liquid/citrate salts based aqueous two-phase systems
24 Maksimov Aleksey Thermodynamic modeling of the H2O – LiCl – Li2SO4 system for the optimization of lithium extraction from salt lakes brines
25 Malani Ateeque Adsorption of Ions at Solid-Liquid Interface: Role of Ion Hydration Structure and Energies
26 Maliutin Aleksei Phase equilibria in the Na+ - K+ - Ca2+ - Mg2+ - Cl- - H2O system
27 Mato Marta M. Thermophysical characterization of mixtures of bentonite + Saccorhiza polyschides + sea water for uses in thalassotherapy
28 Mato Marta M. Antibacterial effect of Titanium tetrachloride measured by microcalorimetry. Potential implications in biomedical implants.
29 Mele Julia Predicting self-diffusion and transport diffusion coefficients using entropy scaling and PC-SAFT 
30 Moine Edouard Extensive generation of solvation energy data from multiple other thermodynamic-property data
31 Neau Evelyne A new correlation for the relative permittivity of polar compounds and its application to the NRTL-PRA EoS for mixtures containing water and salts    
32 Nichita Dan Vladimir Density-based phase envelope construction
33 Paduszynski Kamil New QSPRs for Estimating Basic Physical Properties of Pure Ionic Liquids – A Study of an Impact of Dimensionality of Chemical Representation
34 Paduszynski Kamil Extensive Evaluation of the COSMO-RS Method in Predicting Liquid-Liquid Equilibria in Ternary Systems of Ionic Liquids with Molecular Compounds
35 Paterson Duncan Use of natural variables to solve state function based flash problems
36 Paterson Duncan Use of (T,V) variables to rapidly solve isothermal flash problems for complex equations of state in dynamic simulation
37 Petropoulou Eirini Supercritical fluid extraction of Cistus Creticus: Experiments and Modelling 
38 Privat Romain Global Phase Diagrams of pure components for SAFT-type models: a useful tool for overviewing and understanding model predictions
39 Raeissi Sona Experimental investigation of the phase behavior of methyl ethyl ketone + methanol + n-alkane mixtures
40 Raeissi Sona A group contribution method to estimate the surface tension of ionic liquids
41 Raeissi Sona Do sodium halide salts with ethylene glycol form deep eutectic solvents?
42 Rodriguez Oscar Phase diagrams for polymer/ionic liquid aqueous two-phase systems
43 Sanches de Menezes Davi Eber Experimental determination of dissociation temperature, enthalpy and heat capacity of ethane hydrates by high pressure microcalorimetry
44 Sanches de Menezes Davi Eber Dissociation temperature profiles of hydrate-forming ternary systems through thermodynamic simulations. 
45 Secuianu Catinca High-pressure phase equilibrium in the carbon dioxide + 1,4-dioxane system
46 Schwarz Cara Comparison of the phase behaviour of the CO2 + 1-alcohol and the CO2 + n alkane homologous series
47 Schwarz Cara Concurrent measurement of high-pressure binary phase equilibria, density and dynamic viscosity of polydimethylsiloxane (PDMS) with supercritical CO2
48 Schwarz Cara Effect of dissolved comonomers on the phase behaviour of systems containing linear low density polyethylene
49 Schwarz Cara Liquid-Liquid Phase Equilibria of Quaternary Alcohol + Alcohol + Water + Isooctane Systems
50 Schwarz Cara Uncertainty propagation from experimental VLE data to thermodynamic model parameters and process unit performance. 
51 Skvara Jiri Separation of racemic mixtures: Molecular simulation study
52 Soto Ana 1-Hexyl-3-methylimidazolium Acetate in Enhanced Oil Recovery: Phase Behaviour 
53 Soto Ana Recovery of ionic liquids from their mixtures with organic solvents
54 Tobar José Luis Surface tension study for the ternary system diethyl carbonate + p-xilene + n-decane
55 Tobar José Luis Viscosity study for the binary systems n-alkane + 1-hexanol at different temperatures from 288.15 K to 308.15 K
56 Tsanas Christos Modeling of dimethyl ether partitioning for dimethyl ether enhanced waterflood processes
57 Vshivkov Sergey Phase transitions of polymer solutions in magnetic field
58 Wichterle Ivan Ebulliometric and static measurement of total pressure in the binary water + poly(ethylene glycol) system
59 Wlazlo Michal Phosphonium-based ionic liquid in extraction of butan-1-ol from water based on activity coefficients at infinite dilution
60 Wlazlo Michal Ternary LLE for the separation of hexane/hex-1-ene and cyclohexane/cyclohexene by dicyanamide-based ionic liquids
61 Zawadzki Maciej Aqueous biphasic systems of zwitterionic ammonium and phosphonium sulfonates
62 Zawadzki Maciej The influence of zwitterions on solubility of {LiBr (1) + water (2)} system. Experimental (solid + liquid) phase equilibrium data
63 Zawadzki Maciej Water solubility of zwitterionic ammonium and phosphonium sulfonates
64 Yue Gang The Combination of 1-octyl-3-methylimidazolium tetrafluorborate with TBAB or THF on CO2 hydrate formation and CH4 separation from biogas
65 Bepete Simbarashe On the possibility of energy efficiency improvement in vaporization processes through unsteady state heat addition



  • Poster dimensions: A0 [841 times 1189 mm], portrait orientation.
  • When mounting your poster(s), please respect the ordering and the number(s) assigned to your poster(s).
  • Use of any adhesive material is strictly prohibited; pins will be provided by the organizers.


Symposium structure


Day 1, June 10, Sunday Day 2, June 11, Monday Day 3, June 12, Tuesday Day 4, June 13, Wednesday
13:00 18:30  Registration     SESSION I       SESSION IV       SESSION VII
19:00 19:10 WELCOME ADDRESS   chair W. R. Smith     chair H. Hasse     chair R. Dohrn
19:10 20:00 H. HASSE 8:30 9:10 E. MULLER   8:30 9:10 W. R. SMITH   8:30 9:10 M. SIMON
20:00 22:00 Welcome Party 9:10 9:30 Vinhal   9:10 9:30 Heier   9:10 9:30 Knoetze
      9:30 9:50 Nikolaidis   9:30 9:50 Hens   9:30 9:50 Domanska
      9:50 10:10 Langenbach   9:50 10:10 Rahbari   9:50 10:10 Cervinka
      10:10 10:30 Regueira   10:10 10:30 Fisher   10:10 10:30 Nichita
      10:30 11:00  Coffee Break   10:30 11:00 Coffee Break   10:30 11:00 Coffee Break
        chair A. Victorov C. Schwarz   chair U. Domanska S. Enders   chair C. Secuianu
      11:00 11:20 Eckert Sun 11:00 11:20 Kessler Cripwell 11:00 11:40 J.A.P.COUTINHO
      11:20 11:40 Muller de Hemptinne 11:20 11:40 Malani Hopp 11:40 12:00 Jirasek
      11:40 12:00 Iwai Tsanas 11:40 12:00 Schwarz Polishuk 12:00 12:20 Haghbakhsh
      12:00 12:20 Wysoczanska Volkov 12:00 12:20 Simoes Santos Moine 12:20 12:40 Victorov
      12:20 12:40 Privat Paduszynski 12:20 12:40 Mohamed Crespo 12:40 13:00 Bertrand
      12:45 14:00 Lunch   12:45 14:00 Lunch   13:00 13:20 Terazima
                      13:20 13:40 CLOSING REMARKS
          SESSION III       SESSION VI   13:40 15:00 Lunch
        chair G. Kontogeorgis     chair J. Ch. de Hemptinne        
      14:00 14:40 J. LEDERER   14:00 14:40 EFCE Distinguished Lecture        
      14:40 15:00 Gaganis   14:40 15:00 Zeiner        
      15:00 15:20 Bepete   15:00 15:20 Sandoval        
      15:20 15:40 Kruger   15:20 15:40 Papavasileiou        
      15:40 16:00 Zimmermann   15:40 16:00 Enders        
      16:00 16:20 Petropoulou   16:00 16:20 Stephan        
      16:20 16:50 Coffee Break   16:20 16:40 Losey        
      16:50 18:30 POSTER SESSION   19:30 22:30 Banquet        


Helmut Knapp Poster Award

The Helmut Knapp poster award (diploma and 500 EUR) is dedicated to the founder of the ESAT conferences (1923-2009). It will be awarded to the best poster presentation by a young researcher at ESAT2018.

Eligible candidates for the award are PhD students enrolled in a PhD program or junior researchers provided that they obtained the PhD degree not earlier than September 30, 2017

Only one candidate per research group is allowed. The candidate must apply for it by sending an email to the conference chair at  CV and a recommendation letter from the supervisor must accompany the application for the award.

It is taken for granted that the applicant will attend the conference. The winner will be announced at the conference.

Deadline for application is June 8, 2018.