Scientific Program

 

Scientific Program

Primary topics to be covered by the Symposium:

  • Carbon capture and other industrial applications
  • Complex systems
  • Challenges and advances in fluid phase equilibria
  • Interfacial and confined phenomena
  • Molecular and Statistical Thermodynamics
  • Thermodynamics in Process Design

 

Confirmed invited speakers

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 

 

Preliminary list of oral presentations

Carbon capture and other industrial applications

Kessler

Elmar

Structure-property relationships for the design of amines for the reactive CO2 absorption

Sun

Li

Thermodynamic Modeling of Dissociation Conditions of Semi-clathrate Hydrates of Tetra-n-butyl Ammonium Halides Using Electrolyte CPA Equation of State

Regueira

Teresa

Extended PVT study of high pressure-high temperature reservoir fluids including the reverse Joule-Thomson effect

Malani

Ateeque

Multiscale Simulation Studies of CO2 Separation and CH4 Storage in Two Dimensional (2D) Covalent Organic Framework (2D-COF) Nanoporous Materials

Complex systems

de Hemptinne

Jean-Baptiste

Modeling of mixed solvent electrolyte systems

Schwarz

Cara

Thermodynamic modelling of systems containing supercritical CO2 with detergent range alkanes and alcohols

Volkov

Nikolai

Molecular dynamics study of diffusion in ionic micellar solutions

Petropoulou

Eirini

Extension of the UMR-PRU model to natural gas mixtures containing glycols and application to natural gas dehydration process

Wysoczanska

Kamila

Thermodynamic properties of aqueous vitamin solutions: experimental and PC-SAFT modeling

Challenges and advances in fluid phase equilibria

Eckert

Frank

COSMO-RS for compressible fluids and non-ideal gases

Polishuk

Ilya

Comparison of CP-PC-SAFT and SAFT-VR-Mie in predicting phase behavior of associating systems at high pressures I. Ammonia – hydrocarbons.

Domańska

Urszula

Selectivity in separation processes based on limiting activity coefficients

Moine

Edouard

A robust, systematic and univocal parameterization from commonly available experimental data for an optimized SAFT-type equation of state

Knoetze

Johannes H.

Advantages and Disadvantages of more complex Ternary Phase Equilibria Measurements for Supercritical Systems

Tsanas

Christos

Calculation of multiphase chemical equilibrium in electrolyte solutions with non-stoichiometric methods

Crespo

Emanuel

A coarse-grained model of choline chloride for the modelling of deep eutectic solvents using the soft-SAFT equation of state.

Vinhal

Andre P.C.M.

Global representation of phase equilibria and critical properties of fluids containing associating species

Privat

Romain

I have a dream: All the thermodynamic models are benchmarked and compared using the same reference database

Nikolaidis

Ilias

Predictive modeling of the phase behavior of asymmetric hydrocarbon mixtures via Molecular Simulations and Equations of State

Müller

Simon

Solubility of Salts in Mixtures of Solvents with the Predictive Model COSMO RS ES: Improvements for Low Permittivity Systems

Interfacial and confined phenomena

Enders

Sabine

The modelling of interfacial properties in liquid-liquid systems superpositioned by chemical equilibrium

Stephan

Simon

Interfacial Properties of Binary Lennard-Jones Mixtures by Molecular Simulation and Density Gradient Theory

Zeiner

Tim

Interfacial Properties of Aqueous Two Phase Systems Based on Linear and Hyperbranched Polymers

Simoes Santos

Mirella

Self-diffusion coefficients of CO2 and n-alkanes mixtures confined by inorganic materials

Papavasileiou

Konstantinos

Water-based fracturing fluids in kaolinite slit pores: a molecular dynamics study on component distribution and mobility

Yan

Wei

Phase envelope in the presence of capillary pressure calculated using volume-based thermodynamics

Losey

James

Comparison of the molecular flux of water models flowing through carbon nanotubes

Molecular and Statistical Thermodynamics

Jirasek

Fabian

NMR Spectroscopic Method for Estimating Activity Coefficients  of Target Components in Poorly Specified Mixtures

Heier

Michaela

Systematic Molecular Dynamics Simulation Study of Adsorption and Contact Angles in Dispersive Systems

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

Hens

Remco

Application of the Wolf method to Continuous Fractional Component Monte Carlo Simulations

Rahbari

Ahmadreza

Computation of Partial Molar Properties Using Continuous Fractional Component Monte Carlo

Victorov

Alexey

Reversible spatial networks in solutions of aggregating chainlike molecules from modeling and simulation

Cervinka

Ctirad

Ab initio predictions of sublimation pressures for molecular crystals

Mohamed

Amro

CO2 selective metal organic framework ZIF-8 modified through ionic liquid encapsulation: a computational study

Iwai

Yoshio

Correlation of vapor-liquid equilibria for binary systems by EoS-GE with new activity coefficient model

Cripwell

Jamie

Accounting for cross association using a universal and physically consistent approach in the SAFT framework

Fischer

Matthias

Methodical Evaluation of Entropy Scaling of the Viscosity of Mixtures using Molecular Simulations of Model-Mixtures

Hopp

Madlen

Viscosity, thermal conductivity and self-diffusion using entropy scaling and PCP-SAFT

Llovell

Felix

Development of Transferable Molecular Models for the Description of Eutectic Ammonium Salt Solvents using soft-SAFT to address gas separation

Nichita

Dan Vladimir

Volume-based phase stability analysis including capillary pressure

Terazima

Masahide

Thermodynamical properties of short lived intermediates to reveal driving force of reactions of a blue light photosensor protein

Thermodynamics in Process Design

Haghbakhsh

Reza

Natural gas sweetening using a green solvent in the pressure swing process

Zimmermann

Patrick

A thermodynamical consistent CFD model for liquid-liquid demixing

Kruger

Francois Johan

Phase equilibrium measurements and modelling of glycol + water + natural gas systems for the design of subsea dehydration units

Paduszynski

Kamil

Computer-Aided Molecular Design of New Task-Specific Ionic Liquids  for Extractive Desulfurization of Gasoline

Gaganis

Vassilis

Rapid and thermodynamically consistent phase behaviour calculations in process simulation

Bertrand

Murielle

Taking account for ideality deviation of uranium peroxide and neodymium oxalate precipitations

Bepete

Simbarashe

On the possibility of energy optimization in vaporization processes through unsteady state heat addition.

 

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 V       SESSION IX
18:30 18:40 WELCOME REMARKS   chair C1     chair C5     chair C9
18:40 19:30 OPENING LECTURE 9:00 9:40 PLENARY TALK P1   9:00 9:40 PLENARY TALK P3   9:00 9:40 PLENARY TALK P5
19:30 22:00 Welcome Party 9:40 10:00 L1   9:40 10:00 L17   9:40 10:00 L29
      10:00 10:20 L2   10:00 10:20 L18   10:00 10:20 L30
      10:20 10:40 L3   10:20 10:40 L19   10:20 10:40 L31
      10:40 11:00  Coffee Break   10:40 11:00 Coffee Break   10:40 11:00 Coffee Break
                           
          SESSION IIA SESSION IIB     SESSION VIA SESSION VIB     SESSION X
        chair C2a C2b   chair C6a C6b   chair C10
      11:00 11:20 L4a L4b 11:00 11:20 L20a L20b 11:00 11:40 PLENARY TALK P6
      11:20 11:40 L5a L5b 11:20 11:40 L21a L21b 11:40 12:00 L32
      11:40 12:00 L6a L6b 11:40 12:00 L22a L22b 12:00 12:20 L33
      12:00 12:20 L7a L7b 12:00 12:20 L23a L23b 12:20 12:40 L34
      12:20 12:40 L8a L8b 12:20 12:40 L24a L24b 12:40 13:00 CLOSING REMARKS
      12:45 14:00 Lunch   12:45 14:00 Lunch   13:00 14:00 Lunch
                           
          SESSION III       SESSION VII        
        chair C3     chair C7        
      14:00 14:40 PLENARY TALK P2   14:00 14:40 PLENARY TALK P4        
      14:40 15:00 L9   14:40 15:00 L25        
      15:00 15:20 L10   15:00 15:20 L26        
      15:20 15:40 L11   15:20 15:40 L27        
      15:40 16:00 Coffee Break   15:40 16:00 Coffee Break        
                           
          SESSION IV       SESSION VIII        
        chair C4     chair C8        
      16:00 16:20 L12   16:00 16:20 L26        
      16:40 17:00 L13   16:20 16:40 L27        
      16:40 17:00 L14   16:40 17:00 L27        
      17:00 17:20 L15   17:00 17:20 L28        
      17:20 17:40 L16                
      17:30 19:00 POSTER SESSION   19:30 22:30 Banquet        


Abstract Submission

 

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