SAFT 2017 Conference - · PDF fileSAFT 2017 Conference ... Phase equilibria and surface...
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LOCAL ORGANIZING COMMITTEE Sabine Enders Karlsruhe Institute of Technology Joachim Gross University of Stuttgart Gabriele Sadowski Technical University of Dortmund SAFT 2017 Conference Heidelberg 11 th –13 th May 2017
Transcript of SAFT 2017 Conference - · PDF fileSAFT 2017 Conference ... Phase equilibria and surface...
LOCAL ORGANIZING COMMITTEE
Sabine Enders Karlsruhe Institute of Technology Joachim Gross University of Stuttgart Gabriele Sadowski Technical University of Dortmund
SAFT 2017 Conference Heidelberg 11th–13th May 2017
SAFT 2017 Conference Heidelberg 11th–13th May 2017
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12:30
13:45
14:00
14:40
15:05
15:30
15:55
16:40
17:20
17:45
18:10
18:35
19:00
Registration
Networking
Opening speech
INVITED TALK Inclusion of cooperative effects in thermodynamic perturbation theory Bennet D. Marshall1 1ExxonMobil Corporation, Research and Engineering, Spring/USA
Theories of fluids and SAFT modeling: rigor versus speculations
Ivo Nezbeda1
1The Czech Academy of Sciences, Prague/CZE
Extension of Wertheim’s thermodynamic perturbation theory to include dimer-dimer contributions Wasilios Zmpitas1, Joachim Gross1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Inter- and intramolecular association competition within a generalized Wertheim framework
Sara Febra1, Amparo Galindo1, Claire S. Adjiman1, George Jackson1
1Department of Chemical Engineering , Imperial College London/UK
Coffee break
INVITED TALK Development and parametrization of a SAFT model for strong electrolytes in mixed solvents Ioannis Economou1
1Texas A&M University at Qatar, Doha/Q
Calculation of adsorption isotherms with the help of the density functional theory Julian Butz1, Sabine Enders1
1KIT, Karlsruhe/GER
Classical density functional theory for liquid-fluid and solid-fluid interfaces: a new functional for the PCP-SAFT equation of state Elmar Sauer1, Joachim Gross1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
A theoretical expression for the residual Helmholtz free energy due to the confinement effect: application to adsorption isotherms using SAFT-VR Mie Luís Fernando Mercier Franco1, Marcelo Castier2, Ioannis Economou2
1State University of Campinas/BRA 2Texas A&M University at Qatar, Doha/Q
Reception
Dinner and poster session
Thursday, 11th May 2017
SAFT 2017 Conference Heidelberg 11th–13th May 2017
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8:30
9:00
9:40
10:05
10:30
11:00
11:25
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14:20
Coffee reception
INVITED TALK gSAFT: an industrial SAFT code for general multiphase/multireaction systems Thomas Lafitte1 1Process Systems Enterprise Limited, Materials Modelling, London/UK
Integrated thermo-economic design of ORC process and working fluid using PC-SAFT-based equilibrium and transport properties Johannes Schilling1, Dominik Tillmanns1, Matthias Lampe1, Madlen Hopp2, Joachim Gross2, André Bardow1
1Chair of Technical Thermodynamics, RWTH Aachen/GER 2Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Incorporating computer-aided working-fluid design in the system optimisation of an organic Rankine cycle using the SAFT-γ Mie equation of state Martin White1, Oyeniyi Oyewunmi1, Andrew Haslam1, Christos Markides1
1Department of Chemical Engineering , Imperial College London/UK
Coffee break
Development of SAFT-VR Mie and SAFT-γ Mie models for carbon capture Edward Graham1, Siti H. Khalit1, Amparo Galindo1, George Jackson1, Claire S. Adjiman1
1Department of Chemical Engineering , Imperial College London/UK
Molecular model for the hydrogen economy: hydrogen, oxygen, water, nitrogen and argon Andreas Köster1, Jadran Vrabec1
1Chair of Thermodynamics and Energy Technology, Paderborn University, Paderborn/GER
Using quantum-mechanically obtained electron density to predict PCP-SAFT parameters Sebastian Kaminski1, Kai Leonhard1
1Chair of Technical Thermodynamics, RWTH Aachen/GER
Lunch break
INVITED TALK Predicting partition and reaction in biosystems: How far can we go with PC-SAFT? Christoph Held1
1Laboratory of Thermodynamics, TU Dortmund/GER
Modeling water with PCP-SAFT using Pareto optimization Ester Forte1, Jakob Burger1, Kai Langenbach2, Michael Bortz3, Hans Hasse1
1Laboratory of Engineering Thermodynamics, University of Kaiserslautern/GER 2Department of Chemical and Biomolecular Engineering, Rice University, Houston/USA 3Fraunhofer Institute for Industrial Mathematics, Kaiserslautern/GER
SAFT coarse-grained models for the study of the phase behavior of biopolymers in water Tom Lindeboom1, Binwu Zhao2, Steven Benner2, Amparo Galindo1, George Jackson1, Carol Hall2
1Department of Chemical Engineering , Imperial College London/UK 2Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh/USA
Friday, 12th May 2017
SAFT 2017 Conference Heidelberg 11th–13th May 2017
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20:00
8:30
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Coffee break
Deriving equations of state based on a simple coupling parameter expansion Spiros Kournopoulos1, Martin Schoen2, Amparo Galindo1, George Jackson1
1Department of Chemical Engineering , Imperial College London/UK 2Institute of Chemistry, Technical University of Berlin/GER
Modeling static-light scattering data with PC-SAFT Matthias Voges, Marcel Herhut, Christoph Held, Christoph Brandenbusch1
1Laboratory of Thermodynamics, TU Dortmund/GER
Non-equilibrium thermodynamic model for solvent-induced relaxation in glassy polymers Ferruccio Doghieri1, Guiseppe Mensitieri2 1Dipartimento Ingegneria Civile, Chimica, Ambientale e dei Materiali, Università di Bologna/ITA 2Dipartimento Ingegneria Chimica, dei Materiali e della Produzione industrial, Università di Napoli Federico II, Napoli/ITA
Coffee break
Heidelberg Castle (field trip)
Conference dinner (optional)
Coffee reception
INVITED TALK Insight into phase behavior, microstructure, and interfacial behavior of complex fluids Walter G. Chapman1
1Department of Chemical and Biomolecular Engineering, Rice University, Houston/USA
Density gradient theory for interfacial tension calculations Xiaodong Liang1, Michael Michelsen1, Georgios Kontogeorgis1
1Department of Chemical and Biochemical Engineering, Technical University of Denmark, Kgs. Lyngby/DK
Phase equilibria and surface properties of n-alkane mixtures + CO2 Christian Bühl1, Sabine Enders1
1KIT, Karlsruhe/GER
Saturday, 13th May 2017
SAFT 2017 Conference Heidelberg 11th–13th May 2017
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10:30
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Coffee break
Studying the aneotropic behavior of azeotropic refrigerants using molecular theory and simulation Wael Fouad1, Lourdes Vega1
1The Petroleum Institute, Abu Dhabi/UAE
Modeling the Interfacial Behaviour of Perfluoroalkylalkanes Surfactants using the SAFT-γ Coarse-Grained Force Field Luís Belchior1,2, Pedro Morgado2, Olga Lobanova1, Erich A. Müller1, George Jackson1, Eduardo Jorge Morilla Filipe2 1Department of Chemical Engineering , Imperial College London/UK 2Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa/POR
Modelling of liquid-liquid and vapor-liquid interfacial properties of binary water-alcohol mixtures Andreas Danzer1, Sabine Enders1
1KIT, Karlsruhe/GER
Lunch break
INVITED TALK Density functional theory for polymeric and biomolecular systems Jianzhong Wu1
1Chemical and Environmental Engineering, University of California Riverside/USA
Modelling adsorption in nanopores using SAFT-Mie: equation of state and simulations Harry Cardenas1, Erich A. Müller1
1Department of Chemical Engineering , Imperial College London/UK
Towards an inhomogeneous SAFT-VR free-energy functional with the fundamental-measure theory Thomas Bernet1, Manuel M. Piñeiro2, Frédéric Plantier1, Christelle Miqueu1 1Laboratoire des Fluides Complexes et leurs Réservoirs, Université de Pau et des Pays de l’Adour, Anglet/FRA 2Departamento de Física Aplicada, Universidade de Vigo/ESP
Coffee break
Closing remarks
SAFT 2017 Conference Heidelberg 11th–13th May 2017
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Thermodynamics of Self-Assembly of Perylene Derivatives Jörg Baz1, Niels Hansen1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER Nonstereotyp
Ideas and Penetration in Nature of specific intermolecular Interactions of organic Compounds Alexei K. Baev1 1G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, Ivanovo/RUS
Thermodynamic analysis of performances of PDMS based Organic Solvent Nanofiltration Membranes Ferruccio Doghieri1
1Dipartimento Ingegneria Civile, Chimica, Ambientale e dei Materiali, Università di Bologna/IT
Development of Continuous Anisotropic Wertheim-like Association Models Suitable for Molecular Dynamics Simulations Karl Fairhurst1, Erich A. Müller1, George Jackson1 1Department of Chemical Engineering , Imperial College London/UK
Validation of biomolecular force fields regarding structural and thermodynamic properties of cyclodextrins and their complexes Julia Gebhardt1, Niels Hansen1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Application of PC-SAFT and SAFT-γ Mie to Phase-Equilibrium Modeling Niklas Haarmann1, Christoph Held1, Gabriele Sadowski1 1Laboratory of Thermodynamics, TU Dortmund/GER
COSMO-RS-EOS: Implementation of Equation-of-State methods in COSMOtherm Maximilian Hahn1, Frank Eckert1, Andreas Klamt1 1COSMOlogic GmbH & Co. KG, Leverkusen/GER
Transport properties via Entropy Scaling: an Overview to Viscosity, Thermal Conductivity and Self-Diffusion Madlen Hopp1, Oliver Lötgering-Lin1, Julia Mele1, Joachim Gross1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Applying the heterosegmented GC-PPC-SAFT equation of state (EOS) to branched multifunctional oxygenated compounds Mona Jaber1
1IFP Energies nouvelles, Rueil-Malmaison/FRA
Prediction of Liquid-Liquid Equilibrium Using PC-SAFT and PCIP-SAFT: Application to Systems Containing Highly Polar γ-Valerolactone Martin Klajmon1, Karel Rehak1, Maja Matousova1
1University of Chemistry and Technology Prague/CZE
A fair comparison of CPA and PC-SAFT on modeling gas hydrate inhibitor containing fluid systems Xiaodong Liang1, Georgios Aloupis1, Georgios Kontogeorgis1 1Department of Chemical and Biochemical Engineering, Technical University of Denmark, Kgs. Lyngby/DK
SAFT 2017 Conference Heidelberg 11th–13th May 2017
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Validation of trimethylamine N-oxide (TMAO) force fields based on properties of aqueous TMAO solutions Daniel Markthaler1, Jörg Baz1, Johannes Zeman2, Jens Smiatek2, Niels Hansen1 1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER 2Institute of Computational Physics, University of Stuttgart/GER
Calculation of Self-Diffusion Coefficients Using Entropy Scaling Julia Mele1, Madlen Hopp1, Joachim Gross1 1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Density functional theory for nanoscopic droplets: surface tension and Tolman length Philipp Rehner1, Joachim Gross1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Application of the SAFT-based association theory to the mixing effect description in ester + alcohol systems Adriel Sosa1, Luis Fernández1, Juan Ortega1
1Universidad de Las Palmas de Gran Canaria/ESP
Parameterization of an Equation of State for the Lennard Jones Truncated and Shifted Fluid for the Description of Interfacial Properties by Density Gradient Theory and Comparison with Molecular Simulations Simon Stephan1, Michaela Heier1, Kai Langenbach2, Hans Hasse1 1Laboratory of Engineering Thermodynamics, University of Kaiserslautern/GER 2Department of Chemical and Biomolecular Engineering, Rice University, Houston/USA
Development and evaluation of a new perturbation theory for electrolyte solutions Marc Theiss1, Joachim Gross1
1Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
Implementing PCP-SAFT in TREND - An Open-Source Software Package for the Calculation of Thermophysical Properties Monika Thol1, Stefan Herrig1
1Chair of Thermodynamics, Ruhr University Bochum/GER
Linking Densimetry and Molecular Simulation to Quantify Sorption Phenomena on Nonporous Surfaces Christopher Tietz1, Markus Richter1
1Chair of Thermodynamics, Ruhr University Bochum/GER
A critical Evaluation of Perturbation Theories Thijs van Westen1, Joachim Gross2
1FOM Institute AMOLF, Amsterdam/NL 2Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart/GER
