# Scientific Program

**2018 EFCE Distinguished Lecture in Thermodynamics and Transport Properties**

**TBA**

**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 |

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 |

Simon | Stephan | 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 |

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 | Losey | James | Comparison of the molecular flux of water models flowing through carbon nanotubes. |

24 | Macedo | Eugénia A. | Partitioning of DNP-amino acids in ionic liquid/citrate salts based aqueous two-phase systems |

25 | Maksimov | Aleksey | Thermodynamic modeling of the H2O – LiCl – Li2SO4 system for the optimization of lithium extraction from salt lakes brines |

26 | Malani | Ateeque | Adsorption of Ions at Solid-Liquid Interface: Role of Ion Hydration Structure and Energies |

27 | Maliutin | Aleksei | Phase equilibria in the Na+ - K+ - Ca2+ - Mg2+ - Cl- - H2O system |

28 | Mato | Marta M. | Thermophysical characterization of mixtures of bentonite + Saccorhiza polyschides + sea water for uses in thalassotherapy |

29 | Mato | Marta M. | Antibacterial effect of Titanium tetrachloride measured by microcalorimetry. Potential implications in biomedical implants. |

30 | Mele | Julia | Predicting self-diffusion and transport diffusion coefficients using entropy scaling and PC-SAFT |

31 | Moine | Edouard | Extensive generation of solvation energy data from multiple other thermodynamic-property data |

32 | 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 |

33 | Nichita | Dan Vladimir | Density-based phase envelope construction |

34 | Paduszynski | Kamil | New QSPRs for Estimating Basic Physical Properties of Pure Ionic Liquids – A Study of an Impact of Dimensionality of Chemical Representation |

35 | Paduszynski | Kamil | Extensive Evaluation of the COSMO-RS Method in Predicting Liquid-Liquid Equilibria in Ternary Systems of Ionic Liquids with Molecular Compounds |

36 | Paterson | Duncan | Use of natural variables to solve state function based flash problems |

37 | Paterson | Duncan | Use of (T,V) variables to rapidly solve isothermal flash problems for complex equations of state in dynamic simulation |

38 | Petropoulou | Eirini | Supercritical fluid extraction of Cistus Creticus: Experiments and Modelling |

39 | Privat | Romain | Global Phase Diagrams of pure components for SAFT-type models: a useful tool for overviewing and understanding model predictions |

40 | Rodriguez | Oscar | Phase diagrams for polymer/ionic liquid aqueous two-phase systems |

41 | Sanches de Menezes | Davi Eber | Experimental determination of dissociation temperature, enthalpy and heat capacity of ethane hydrates by high pressure microcalorimetry |

42 | Sanches de Menezes | Davi Eber | Dissociation temperature profiles of hydrate-forming ternary systems through thermodynamic simulations. |

43 | Secuianu | Catinca | High-pressure phase equilibrium in the carbon dioxide + 1,4-dioxane system |

44 | Schwarz | Cara | Comparison of the phase behaviour of the CO2 + 1-alcohol and the CO2 + n alkane homologous series |

45 | Schwarz | Cara | Concurrent measurement of high-pressure binary phase equilibria, density and dynamic viscosity of polydimethylsiloxane (PDMS) with supercritical CO2 |

46 | Schwarz | Cara | Effect of dissolved comonomers on the phase behaviour of systems containing linear low density polyethylene |

47 | Schwarz | Cara | Liquid-Liquid Phase Equilibria of Quaternary Alcohol + Alcohol + Water + Isooctane Systems |

48 | Schwarz | Cara | Uncertainty propagation from experimental VLE data to thermodynamic model parameters and process unit performance. |

49 | Skvara | Jiri | Separation of racemic mixtures: Molecular simulation study |

50 | Soto | Ana | 1-Hexyl-3-methylimidazolium Acetate in Enhanced Oil Recovery: Phase Behaviour |

51 | Soto | Ana | Recovery of ionic liquids from their mixtures with organic solvents |

52 | Tobar | José Luis | Surface tension study for the ternary system diethyl carbonate + p-xilene + n-decane |

53 | Tobar | José Luis | Viscosity study for the binary systems n-alkane + 1-hexanol at different temperatures from 288.15 K to 308.15 K |

54 | Tsanas | Christos | Modeling of dimethyl ether partitioning for dimethyl ether enhanced waterflood processes |

55 | Vshivkov | Sergey | Phase transitions of polymer solutions in magnetic field |

56 | Wichterle | Ivan | Ebulliometric and static measurement of total pressure in the binary water + poly(ethylene glycol) system |

57 | Wlazlo | Michal | Phosphonium-based ionic liquid in extraction of butan-1-ol from water based on activity coefficients at infinite dilution |

58 | Wlazlo | Michal | Ternary LLE for the separation of hexane/hex-1-ene and cyclohexane/cyclohexene by dicyanamide-based ionic liquids |

59 | Zawadzki | Maciej | Aqueous biphasic systems of zwitterionic ammonium and phosphonium sulfonates |

60 | Zawadzki | Maciej | The influence of zwitterions on solubility of {LiBr (1) + water (2)} system. Experimental (solid + liquid) phase equilibrium data |

61 | Zawadzki | Maciej | Water solubility of zwitterionic ammonium and phosphonium sulfonates |

### Symposium structure

Day 1, June 10, Sunday |
Day 2, June 11, Monday |
Day 3, June 12, Tuesday |
Day 4, June 13, Wednesday |
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13:00 | 18:30 | Registration | SESSION I |
SESSION IV |
SESSION VII |
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19:00 | 19:10 | WELCOME ADDRESS | chair | G. Kontogeorgis | 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 |
|||||

SESSION IIA |
SESSION IIB |
SESSION VA |
SESSION VB |
SESSION VIII |
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chair | A. Victorov | C. Schwarz | chair | U. Domanska | S. Enders | chair | C. Secuianu | ||||||

11:00 | 11:20 | Eckert | Sun | 11:00 | 11:20 | Kesser | 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 | Terazima | Volov | 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 | Wysoczanska | |||||

13:20 | 13:40 | CLOSING REMARKS | |||||||||||

SESSION III |
SESSION VI |
13:40 | 15:00 | Lunch |
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chair | I. Nezbeda | 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 | Simon | ||||||||

16:20 | 16:50 | Coffee Break |
|||||||||||

16:50 | 18:30 | POSTER SESSION |
19:30 | 22:30 | Banquet |

#### INFORMATION FOR AUTHORS:

- 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.

**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 IvoNez@icpf.cas.cz. 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.**