Posters
Guidelines for poster presentation
Poster dimensions: A0 max (841 mm width x 1189 mm) - (Portrait format)
Poster Session Day 1 (Monday 22nd)
Zhida Zuo, Luleå University of Technology - Zhida Zuo, Xiaohua Lu, Xiaoyan Ji
P1.1 - Modelling Self-Diffusion Coefficients of Ionic Liquids with Electrolyte Perturbed-Chain Statistical Associating Fluid Theory and Free Volume Theory
Gustavo Chaparro Maldonado, Imperial College London - Gustavo Chaparro Maldonado, Erich Müller
P1.2 - Thermodynamically consistent machine-learning-based Equation of State for the Mie fluid
Ingrid Azevedo de Oliveira, Federal University of Rio de Janeiro - Ingrid Azevedo de Oliveira, Isabelle Rodrigues de Oliveira, Wilfred Andres Gomez Jaramillo, Iuri Soter Viana Segtovich, Amaro Gomes Barreto Jr., Frederico Wanderley Tavares
P1.3 - Experimental study of hydrate dissociation at high pressure with a high concentration of thermodynamic inhibitors
Sudhir Kumar Singh, Thapar Institute of Engineering & Technology - Sudhir Kumar Singh
P1.4 - Estimation of compressibility factor of nanoconfined methane along vapor-liquid coexistence
Sabine Enders, Karlsruher Institut für Technologie - Joe Hajjar, Sabine Enders
P1.5 - Time-dependent Interfacial Properties of Reactive Liquid Systems
Jean-Charles de Hemptinne, IFP Energies nouvelles - Jean-Charles de Hemptinne, Georgios Kontogeorgis, Ralf Dohrn, Ioannis Economou, Antoon ten Kate, Susanna Kuitunen, Ljudmila Fele Zilnik, Maria Grazia de Angelis, Velisa Vesovic
P1.6 - A view on the future of Applied Thermodynamics
Amro Mohamed, Texas A&M University at Qatar - Amro Mohamed, Marcelle Spera, Ioannis Economou
P1.7 - Molecular simulation study to assess propylene/propane separation using MMM comprising of 6FDA-DAM, MOF and IL
Parsa Habibi, Delft University of Technology - Parsa Habibi, Willemijn van Rooijen, Poulumi Dey , Thijs Vlugt , Hadi Hajibeygi, Othonas Moultos
P1.8 - Interfacial, Thermodynamic, and Transport Properties of Aqueous H2 NaCl Solutions
Lukas Rasspe-Lange, RWTH Aachen University - Lukas Rasspe-Lange, Lukas Polte, Filip Latz, Kai Leonhard, Andreas Jupke
P1.9 - COSMO-CAMPED – Solvent design for an extraction distillation considering molecular, process, equipment and economic optimization
María Dolores Saquete, University of Alicante - María Dolores Saquete, Nuria Boluda, Juan Carlos Asensi, Alicia Font, Jorge García-Cano, Vicente Gomis
P1.10 - Prefatory economical study of the processes to obtain lithium from saline brines and desalination plants
Ana B. Pereiro, NOVA University Lisbon - Ana B. Pereiro, María C. Naranjo, Inês Matos, Maria Bernardo, Isabel M. Fonseca, João M. M. Araújo
P1.11 - Extraction of per-fluorinated alkyl substances using ionic liquids and porous solid matrices
Luan V.T.D. Alencar, Universitat Rovira i Virgili - Luan Alencar, Frederico Tavares , Fèlix Llovell
P1.12 - Describing the effect of some co-solvents in the thermophysical properties of Choline Chloride Based Deep Eutectic Solvents for gas separation applications
Michael Fischlschweiger, Clausthal University of Technology - Jana Zimmermann, Michael Fischlschweiger
P1.13 - Multi-scale modelling of gas solubility in polymers by considering the molecular and semi-crystalline structure
Rathke Bernd, Universität Bremen - Wolffram Schröer, Sabine Wagenfeld, Rathke Bernd
P1.14 - Liquid-Liquid Equilibria from a more General Point of View: Mixtures of Alkanes with Ethanol or Acetonitrile
Anja Reimer, University of Stuttgart - Anja Reimer, Thijs van Westen, Joachim Gross
P1.15 - Torwards a new equation of state for Mie chain fluids
Philipp Rehner, ETH Zurich - Philipp Rehner
P1.16 - From molecules to phase diagrams: Three ways of predicting mixture properties using PC-SAFT
Edouard Moine, ProSim SA - Edouard Moine, Olivier Baudouin
P1.17 - Simulis Thermodynamics: state of the art and future improvements regarding industrial needs
Gcinisizwe Dlamini, Technical University of Denmark - Gcinisizwe Dlamini, Nicolas von Solms, Philip Fosbøl
P1.18 - Thermodynamic modelling of the phase equilibria and volumetric properties of sulphur containing compounds for conditions relevant to carbon capture utilisation and storage
Cara E. Schwarz, Stellenbosch University - Susanna H. du Plessis, Cara E. Schwarz
P1.19 - Phase behaviour of carbon dioxide + solute + solute ternary mixtures for solutes 1-alcohols, n-alkanes, carboxylic acids and methyl esters
Pedro Velho, University of Porto - Pedro Velho, Eugénia A. Macedo
P1.20 - Extracting antioxidants available in food waste using green ATPS
Cláudio Correia Fernandes, NOVA University Lisbon - Cláudio Correia Fernandes, Reza Haghbakhsh, Alexandre Paiva, Ana Rita Cruz Duarte
P1.21 - Exploring the solubility of ibuprofen in Natural Deep Eutectic Systems
Dinis Abranches, University of Notre Dame - Dinis Abranches, Edward Maginn, Yamil Colón
P1.22 - Exploring the Activity Coefficient Landscape of Mixtures Using Gaussian Processes and Active Learning
Paul Mathias, Fluor Corporation - Paul Mathias, David Heldebrant, Charles Freeman, Richard Zheng
P1.23 - On the Many Interacting Steps to Development of a World-Class CO2-Capture Solvent
Jamie Cripwell, Stellenbosch University - Jamie Cripwell, Sonja Smith, Cara Schwarz, Andre Burger
P1.24 - Accounting for cross-association in nonself-associating species using a physically consistent SAFT-VR Mie approach
Rolf Stierle, University of Stuttgart - Rolf Stierle, Joachim Gross
P1.25 - Thermo-Hydrodynamic Density Functional Theory – Non-isothermal Vapor-Liquid Interfaces
Felix Weißenberg, RWTH Aachen University - Felix Weißenberg, Marvin Kasterke, Thorsten Brands, Hans-Jürgen Koß
P1.26 - Determining the Influence of Sodium Chloride on the Liquid-Liquid Equilibrium of 1-Butanol-Ethanol-Water by means of Plug Flow and Raman Spectroscopy
Ana Soto, Universidade de Santiago de Compostela, - Paula Souto Montero, Eva Rodil, Jose Fonseca, Ana María Soto
P1.27 - Solubility of amino acids in acetate ionic liquids: application in collagen extraction from marine by-products
Yuki Suzuki, Nihon University - Yuki Suzuki, Daisuke Kodama, Takashi Makino, Mitsuhiro Kanakubo, Masakazu Sasaki
P1.28 - Selectivity of CO2/CH4 to imidazolium or ammonium based protic ionic liquids and design of the gas separation process
Andre Vinhal, Technical University of Denmark - Andre Vinhal, Alexander Shapiro, Hadise Baghooee
P1.29 - Evaluation of different Equations of State and other contributions for the unified modelling of diffusion and thermodiffusion coefficients
Catinca Secuianu, University Politehnica of Bucharest - Sergiu Sima, Adrian Victor Crisciu, Catinca Secuianu
P1.30 - Phase equilibria of carbon dioxide and methylcyclopentane
Maximilian Fleck, University of Stuttgart - Maximilian Fleck, Niels Hansen, Joachim Gross
P1.31 - Transferable Force Fields and Transport Properties
David Kofke, University at Buffalo - Andrew Schultz, David Kofke
P1.32 - Virial Coefficients As a Route from Molecular Models to Accurate and Precise Thermodynamic Properties
Julia Troncoso, Technical University of Denmark - Julia Troncoso, Georgios M. Kontogeorgis, Nicolas von Solms
P1.33 - PρT measurements of Glycols (Mono-, Di- and Triethylene glycol) and their aqueous solutions up to 423 K and 140 MPa
Alexey Victorov, Saint-Petersburg State University - Kristina Nikiforova, Igor Gotlib, Alexey Victorov
P1.34 - FIELD-THEORETIC MODELING OF THE ELECTRIC STRUCTURE OF IONS AND ITS APPLICATION TO AQUEOUS SOLUTIONS OF POLYMERIC AMINO ACID ILs
Moreno Ascani, Technical University of Dortmund - Moreno Ascani, Christoph Held, Gabriele Sadowski
P1.35 - Predicting simultaneous chemical and phase equilibria in systems with an esterification reaction using PC-SAFT
Óscar Rodríguez, University of Santiago de compostela - Alba Somoza, Óscar Rodríguez, Ana Soto
P1.36 - MIXTURES OF A C15-C18 LINEAR ALKYLBENZENE SULFONATE AND IONIC LIQUIDS FOR ENHANCED OIL RECOVERY PROCESSES: PHASE BEHAVIOUR STUDIES
Tran Thi Bao Le, University College London - Tran Thi Bao Le, Alberto Striolo
P1.37 - MOLECULAR DYNAMICS STUDY OF KINETIC HYDRATE INHIBITOR PERFORMANCE OF POLY (VINYL CAPROLACTAM) COMBINED WITH CORROSTION INHIBITOR
Azeezat Ali, University College London - Azeezat Ali, Alberto Striolo
P1.38 - Molecular Dynamics Study of the Aggregation of Asphaltenes in the bulk as opposed to on Kaolinite Mineral Surface
Hugo Monteiro, NOVA University Lisbon - Hugo Monteiro, Alexandre Paiva, Ana Rita Duarte, Nuno Galamba
P1.39 - Structural transformation of Reline in the presence of water
Ismail Alkhatib, Khalifa University - Ismail Alkhatib, Sawsan Ali, Lourdes F. Vega
P1.40 - Molecular Models for the Hydrogen Economy
Prasad Narasimhan, AVEVA™ - Prasad Narasimhan, Srividya Varada
P1.41 - AVEVA™ Process Simulation-Work Smarter Now for a Sustainable Future
J. Richard Elliott, The University of Akron - J. Richard Elliott
P1.42 - Unified Characterization of Acidity and Basicity for Thermodynamic Perturbation Theory
Chunyan Ma, KTH Royal Institute of Technology - Chunyan Ma, Mattias Lindgren, Jorge Gamarra, Reza Younesi, Michael Svärd, Kerstin Forsberg
P1.43 - Investigating and Screening Poly(ethylene glycol) based Deep Eutectic Solvents for Lithium-ion Battery Cathode Material LiCoO2 recycling
Dipanjan Mandal, University of Warwick - Dipanjan Mandal, David Quigley
P1.44 - Nucleation rate in the presence of static and dynamic impurities in two dimensional Ising lattice-gas
Merve Gozdenur Demirbek, Universitat Rovira i Virgili - Merve Gozdenur Demirbek, Felix Llovell
P1.45 - Thermodynamic Modeling Analysis of the Absorption of Fluorinated Refrigerants in Deep Eutectic Solvents
Amaro Barreto Jr., Federal University of Rio de Janeiro - Lucas Santos, Elvis Soares, Amaro Barreto Jr., Frederico Tavares
P1.46 - Adsorption on amorphous carbon nanopores using classical density funcional theory
Alaa Hajlaoui, Institut of Chemistry of Clermont-Ferrand - Alaa Hajlaoui, Yohann Coulier, Laurence Rodier, Jean-Michel Andanson
P1.47 - Thermodynamic study of working fluid pairs for an absorption refrigeration process
Sabrina Belén Rodriguez Reartes, Universitat Rovira i Virgili / UNS - Aldana Pizzano, Sabrina Belén Rodriguez Reartes, Pablo Ezequiel Hegel
P1.48 - Refining of synthetic lubricants through liquefied CO2 + propane
Mariam Balogun, University of Texas at Austin - Mariam Balogun, Joan Brennecke
P1.49 - Mixed Gas Solubilities in Ionic Liquids
Clare McCabe, Vanderbilt University - Co Quach, Justin Gilmer, Christopher Iacovella, Peter Cummings, Clare McCabe
P1.50 - High-Throughput Screening Workflow for Soft Matter Systems
Ahmed Alyazidi, Imperial College London - Ahmed Alyazidi, Shubhani Paliwal, Andrew Haslam, George Jackson, Amparo Galindo
P1.51 - Modelling the phase behaviour of amino-acid and peptide solutions using the SAFT-γ Mie group-contribution framework
Jian Cao, Nanjing Tech University - Jian Cao, Xin Feng, Xiaohua Lu
P1.52 - Linear nonequilibrium thermodynamics modeling approaches to confined mass transfer and surface reaction behaviors in porous catalysts
Nikolas Ferreira de Souza, University of Campinas - Nikolas Ferreira de Souza, Cyril Picard, Benoit Coasne, Luís Fernando Mercier Franco
P1.53 - On the evaluation of thermal conductivity as a finite size function: a study on the equivalence between the main molecular dynamics approaches
Poster Session Day 2 (Tuesday 23rd)
Lisa Neumaier, ETH Zurich - Lisa Neumaier, Hendrik Schricker, Philipp Rehner, Johannes Schilling, André Bardow
P2.1 - Co-solvent selection for chemical absorption based on electrolyte PC-SAFT
Carlos Nieto de Castro, Universidade de Lisboa - Maria José Vitoriano Lourenço, Manuel Matos Lopes, Carlos Nieto de Castro
P2.2 - Are nanofluids a suitable choice for heat transfer applications?
Nathan Barros de Souza, State University of Campinas - Unicamp - Nathan Barros de Souza, Luís Fernando Mercier Franco
P2.3 - NPT-Monte Carlo simulations of mixtures of cylindrically-symmetric hard-core fluids of different aspect ratios
Joshua Marx, University of Innsbruck - Joshua Marx, Maximilian Kohns, Kai Langenbach
P2.4 - Prediction of Molecular Orientations and Phase Equilibria of Mixtures with the Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE)
Fabian Brettschneider-Lazario, Karlsruher Institut für Technologie - Fabian Brettschneider-Lazario, Sabine Enders
P2.5 - Time-dependent surface properties of a quaternary mixture for an esterification reaction in reactive distillation
Fufang Yang, Technical University of Denmark - Fufang Yang, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
P2.6 - Modeling thermodynamic properties of mixed-solvent electrolyte solutions using ePPC-SAFT
Martin Richter, Dassault Systemes Deutschland GmbH - Martin Richter, Selman Terzi, Johannes Schwöbel, Andreas Klamt
P2.7 - Simulation of surface related properties of ionic surfactants with COSMOplex
Abtin Raeispour Shirazi, IFPEN and Sorbonne university - Abtin Raeispour Shirazi, Olivier Bernard, Jean-Charles de Hemptinne, Jean-Pierre Simonin
P2.8 - A Comparison between various versions of MSA theory using ePPC-SAFT equation of state
Sabrina Belén Rodriguez Reartes, Universitat Rovira i Virgili / Universidad Nacional del Sur (UNS) - Matías José Molina, Andrés Felipe Porras Giraldo, David Joshué Escobar García, Sabrina Belén Rodriguez Reartes, Marcelo Santiago Zabaloy
P2.9 - Representation of clathrate hydrates through a solid-solution engineering modeling approach
Prasad Narasimhan, AVEVA - Gang Xu, Prasad Narasimhan, Parag Kothari, Thammunaidu Jami
P2.10 - Predictive Approximations in Dynamic Simulations to gain computational performance
Tomoya Tsuji, Universiti Teknologi Malaysia - Tomoya Tsuji, Abdul Aleem Seeni Mohamed, Lian See Tan, Taka-aki Hoshina, Shigeo Oba, Toshitaka Funazukuri
P2.11 - Nitrogen and Oxygen Solubilities in three Vinyl Monomers and three Esters with Similar Functional Groups of Methyl Methacrylate
Jeong-Hoon Sa, Dong-A University - Joonwoo Seo, Jeong-Hoon Sa
P2.12 - Advancing Solid Clathrate Hydrate Formation by CO2 Injection into Deep Seawater for Direct Ocean Storage
Ana Pereiro, NOVA University Lisbon - Sara F. Carvalho, Ana B. Pereiro, João Mendes de Araújo
P2.13 - Fluorinated Ionic Liquids for Protein Purification: From Functionalized Solvents to Enhanced Aqueous Biphasic Systems
Katsumi Tochigi, Nihon University - Hiroyuki Matsuda, Takayuki Kuratsu, Yasushi Mori, Tomoya Tsuji, Kiyofumi Kurihara, Katsumi Tochigi
P2.14 - Isobaric vapor-liquid equilibria for ternary and constituent binary systems for the development of purification process of biobutanol
Tim Zeiner, TU Graz - Matthias Singer, Patrick Zimmermann, Tim Zeiner
P2.15 - Interfacial Drop Interactions in Liquid-Liquid Systems
Eugénia A. Macedo, University of Porto - Pedro Velho, Catarina Lopes, Eugénia A. Macedo
P2.16 - Ionicity of Ionic Liquids from PDH+UNIQUAC modelling based on solubility data
Ariel Alejandro Acuna, University of Pau and Adour Countries - Ariel Alejandro Acuna, Hai Hoang, Manuela Artal Lerin, Jean-Luc Daridon, Guillaume Galliéro
P2.17 - Supercritical fluids: from clustering effect in mixtures to gas-like and liquid like demarcation lines
Cara E. Schwarz, Stellenbosch University - Nadine Buitendach, Danielle L. de Klerk, Cara E. Schwarz
P2.18 - A comparison of experimental and regression uncertainties in the thermodynamic modelling of 1-alkane and 1-alcohol systems
Carlos G. Albà, Universitat Rovira i Virgili - Carlos Albà i Garriga, Ismail Issa Alkhatib, Lourdes F. Vega, Fèlix Llovell
P2.19 - Rational Design of Low Global Warming Potential Drop-in Replacements through a 4E (Energy, Exergy, Environmental and Economics) Analysis
Janik Hense, Fluid Process Engineering - AVT.FVT - Janik Hense, William Graf von Westarp, Andreas Jupke
P2.20 - Simultaneous and Thermodynamic Consistent Description of Phase Equilibria for Hydrophobic Eutectic Solvents
Francisco Paes, Université de Lorraine - Francisco Paes, Romain Privat, Jean-Noël Jaubert, Baptiste Sirjean
P2.21 - Pure predictions of solvation energies of molecular and radical species from a group-contribution model associating a cubic EoS and COSMO-RS through an EoS/gE approach
Jamie Cripwell, Stellenbosch University - Francesca Middleton, Jamie Cripwell
P2.22 - Array completion methods for thermodynamic property estimation
Gernot Bauer, University of Stuttgart - Gernot Bauer, Timm Esper, Philipp Rehner, Joachim Gross
P2.23 - FeOs - Open-Source Framework for Equations of State and Classical Density Functional Theory: Applications
Arthur Benigno Weidmann, University of Sao Paulo - Arthur Benigno Weidmann, Luis Fernando Mercier Franco, Amadeu Sum, Pedro de Alcantara Pessoa Filho
P2.24 - Nucleation and dissociation of mixed methane and propane clathrate hydrates through molecular simulations
Fareeha Shadab, Khalifa University - Fareeha Shadab, Ismail I.I Alkhatib, Ahmed Al-Hajaj, Lourdes F. Vega
P2.25 - Molecular Modeling of selected novel solvents for CO2 capture
Alexander Schulze-Hulbe, Stellenbosch University - Alexander Schulze-Hulbe, Fariborz Shaahmadi, Andre Burger, Jamie Cripwell
P2.26 - Thermodynamic Modelling of Nonaqueous Carbon Capture Systems with the s-SAFT-γ Mie Equation of State
Adolfo L. Cabrera, Universidad Técnica Federico Santa María - Adolfo L. Cabrera, Vicente Arévalo, Flavia Zacconi, Roberto I. Canales, Jose M. del Valle, Juan C. de la Fuente
P2.27 - Synthesis and solubility measurement of 2,3-dichloro-1,4-naphthoquinone derivatives in supercritical carbon dioxide
Alyssa Nelson, Vanderbilt University - Alyssa Nelson, Clare McCabe
P2.28 - Predicting the Phase Behavior of Highly Fluorinated Molecules using the GC-SAFT-VR Equation of State
Evangelos Drougkas, Technical University of Denmark - Evangelos Drougkas, Michael Bache, Georgios Kontogeorgis, Xiaolong Liang
P2.29 - IR Spectroscopy Study of Pure Solvents Containing OH Groups
Amaro Barreto Jr., Universidade Federal do Rio de Janeiro - Jéssica Maciel, Ana Martín-Calvo, Juan José Gutiérrez-Sevillano, Amaro Barreto Jr., Frederico Tavares, Sofia Calero
P2.30 - Effect of Al/Na+ Content on the Water/ CO2 Adsorption in Chabazite
Hugo Monteiro, NOVA University Lisbon - Hugo Monteiro, Alexandre Paiva, Ana Rita Duarte, Nuno Galamba
P2.31 - On the Anomalous Water-induced Structural Transformations of Choline Chloride-Urea (Reline) Deep Eutectic System
Ana Soto, Universidade de Santiago de Compostela - Cristina Gallego , Héctor Rodríguez, Ana Soto
P2.32 - Towards the valorisation of fish residues: amino acids solubility in a eutectic solvent and in its 50:50 (w/w) mixture with water
Chang Yi Kong, Shizuoka University - Guoxiao Cai, Toshitaka Funazukuri, Izumi Okajima, Takeshi Sako, Chang Yi Kong
P2.33 - Measurements of the pressurized fluid densities using impulse response technique
H. Mert Polat, TU Delft - H. Mert Polat, Frédérick de Meyer, Céline Houriez, Othonas A. Moultos, Thijs J.H. Vlugt
P2.34 - Predicting Vapor-Liquid Equilibrium Curves of CO2 and H2S in Aqueous MDEA: A Monte Carlo Simulation Study
Boris Belin, Material Design - Boris Belin, Rousseau Bernard, Veronique Lachet, Marianna Yiannourakou
P2.35 - Molecular simulation study of the relationship between the molecular morphology of semicrystalline structures and the transport properties. Coupling between the sorption and the mechanical properties.
Daniel Bahamon, Khalifa University - Hongyu Zhao, Daniel Bahamon, Maryam Khaleel, Lourdes F. Vega
P2.36 - Understanding the behavior of CO2 mixtures in hybrid GO/MOFs materials
Martin Klajmon, University of Chemistry and Technology Prague - Martin Klajmon, Lukáš Jiřiště, Elia Pavliš
P2.37 - Predicting the Thermodynamics of Complex Systems: What to Expect from PC-SAFT and COSMO-RS-AMS?
Takeshi Kobayashi, University College London - Takeshi Kobayashi, Kristo Kotsi, Teng Dong, Ian McRobbie, Angeli Panagiota, Alberto Striolo
P2.38 - A significant influence of the dynamics and intra-molecular interactions on the surface tension reduction in presence of surfactant
Lourdes F. Vega, Khalifa University - Daniel Bahamon, Ismail Alkhatib, Maryam Khaleel, Ahmed AlHajaj, Lourdes F. Vega
P2.39 - Screening Emerging Solvents and Adsorbents for CO2 Capture and Separation by a Molecular Modeling Tool
Jianwen Jiang, National University of Singapore - Mao Wang, Jianwen Jiang
P2.40 - Machine learning assisted design of thin-film composite membranes for solvent recovery
Rafael Gonzalez-Olmos, Institut Químic de Sarrià - University Ramon Llull - Rafael Gonzalez-Olmos, Daniel Clijnk, Victoria Codera, Javier Fernandez-Garcia, Oriol Pou, Fèlix Llovell
P2.41 - Process design for fluorinated gases separation using choline chloride-based deep eutectic solvents.
Giuseppe Colella, Universitat Rovira i Virgili - Giuseppe Colella, Allan D. Mackie, James P. Larentzos, John K. Brennan, Martin Lísal, Josep Bonet Avalos
P2.42 - Generalised Energy-Conserving Dissipative Particle Dynamics with Mass Transfer: Coupling between Energy and Mass Exchanges
Julian Castaneda Corzo, Université Clermont Auvergne - Julian Castaneda Corzo, Karine Ballerat-Busserolles, Jean-Yves Coxam, Jean-Michel Andanson
P2.43 - New Switchable solvents for CO2 remediation in post-combustion conditions
Federico Ezequiel Benelli, IPQA (UNC-CONICET) - Federico Ezequiel Benelli, Gerardo Oscar Pisoni, Martín Cismondi
P2.44 - Computation of complex phase envelopes with three-phase regions for asphaltenic reservoir fluids: The long and winding road in the search for a perfect algorithm
Martin Cismondi, Instituto de Investigación y Desarrollo en Ingeniería de Procesos y Química Aplicada (IPQA- CONICET-UNC) - Martina Quinzio, Sabrina Rodriguez-Reartes, Martín Cismondi-Duarte
P2.45 - Solid precipitation in waxy multicomponent synthetic systems: Revisiting ideal solid solution model limitations
Peter Cummings, Vanderbilt University - Xiaobo Lin, Shern Tee, Debra Searles, Peter Cummings
P2.46 - Molecular insights on the performance of nanoporous carbide-derived carbon supercapacitors with various electrolytes
Maria Grazia De Angelis, University of Edinburgh - Omar Atiq, Riccardo Rea, Enzo Mangano, Marco Giacinti Baschetti, Silvia Barbosa, Luciana Castillo, Maria Grazia De Angelis, Lorenzo Merlonghi
P2.47 - Hydrogen sorption, diffusion and permeation in semicrystalline polymers: experimental and modeling
Sudeep Sarma, North Carolina State University - Sudeep Sarma, Xingqing Xiao, Alicia Robang, Anant Paravastu, Carol Hall
P2.48 - Design of 𝛽-sheet nanofibrils using Monte-Carlo search, coarse-grained simulations, and biophysical characterization
Ahmad Alhadid, Technical University of Munich - Ahmad Alhadid, Sahar Nasrallah, Christian Jandl, Mirjana Minceva
P2.49 - An indirect method to assess the nonideality of deep eutectic solvents containing thermally unstable substances
Noura Dawass, Texas A&M University at Qatar - Noura Dawass, Loukas D. Peristeras, Konstantinos D. Papavasiliou, Ioannis G. Economou
P2.50 - Coarse-grained simulations of shale gas in kerogen
Nannan Ye, Nanjing Tech University - Nannan Ye, Zhengxin Dai, Xiaoyan Ji, Xiaohua Lu
P2.51 - Determination of Standard Molar Volume of 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide on Titanium Dioxide Surface
Mark Stadtherr, The University of Texas at Austin - Austin Keller, Pranav Thacker, Pratik Kelkar, Mark Stadtherr, Michael Baldea, Joan Brennecke
P2.52 - Predicting Densities, Viscosities, Heat Capacities and Enthalpies of Reaction Between CO2 and Aprotic Heterocyclic Anion (AHA) Ionic Liquids
Benedikt Winter, ETH Zurich - Benedikt Winter, Philipp Rehner, Johannes Schilling, André Bardow
P2.53 - SPT-PC-SAFT: Thermodynamically consistent molecular properties from natural language processing
Poster Session Day 3 (Wednesday 24th)
Christoph Held, TU Dortmund University - Marcel Klinksiek, Daniel Schick, Gabriele Sadowski, Christoph Held
P3.1 - Predicting pH values using ePC-SAFT and impact of pH on phase equilibria and reaction kinetics
Ioannis G. Economou, Texas A&M Qatar - Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
P3.2 - Modelling of pure- and mixed-solvent electrolyte solutions using eSAFT-VR Mie EoS
Katsumi Tochigi, Nihon University - Katsumi Tochigi, Hiroyuki Matsuda, Kiyofumi Kurihara
P3.3 - Evaluation of Solubilization Power and Stability Constant of Co-Solvent for Drug Production Process Using Activity Coefficient Model –Etodolac + Water + Co-Solvent System –
Martin Richter, Dassault Systemès / BIOVIA - Andreas Klamt, Johannes Schwöbel, Martin Richter
P3.4 - COSMOplex: An exciting extension of COSMO-RS to surfaces, interfaces, micelles, and microemulsions
Ardila Hayu Tiwikrama, National Taipei University of Technology - Ardila Hayu Tiwikrama, Ming-Jer Lee
P3.5 - Vapor-liquid equilibria for binary systems of carbon dioxide + phenols and carbon dioxide + phenol ethers at elevated pressures
Miguel Viar, University of Cantabria - Miguel Viar, Fernando Pardo, Gabriel Zarca, Ane Urtiaga
P3.6 - Analysis of the R-410A refrigerant blend separation by extractive distillation using ionic liquids as entrainers
Marco Campestrini, Mines Paris Tech - Marco Campestrini, Salem Hoceini, Paolo Stringari
P3.7 - Crystallization Risk of Aromatic Compounds in LNG Production Part II: The Solubility of P-Xylene in Methane-Rich Mixtures Down to Cryogenic Temperatures
Sabine Enders, Karlsruher Institut für Technologie - Annika Reinhardt, Sabine Enders
P3.8 - Solubilization of weak-polar components in aqueous surfactant solutions
Fufang Yang, Technical University of Denmark - Fufang Yang, Jingang Qu, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
P3.9 - Reference density database for 20 aqueous alkali halide solutions
Masoud Sadeghi, Max Planck Institute for Dynamics of Complex Technical Systems - Steffi Wünsche, Masoud Sadeghi, Karyna Oliynyk, Vico Tenberg, Andreas Seidel-Morgenstern, Heike Lorenz
P3.10 - Recovery of natural substances from extracts based on solution thermodynamic considerations
Xinrui Cai, University College London - Xinrui Cai, Matteo Salvalaglio, Anh Phan, Alberto Striolo
P3.11 - Understanding the synergistic role of thermodynamic and kinetic promotersin CO2 hydrates growth with molecular dynamics
Ana B. Pereiro, NOVA University Lisbon - Ana B. Pereiro, Julio E. Sosa, João M. M. Araújo
P3.12 - Key enabling technologies to mitigate the environmental impact of fluorinated gases
Jonas Habicht, TU Dortmund University - Jonas Habicht, Gabriele Sadowski, Christoph Brandenbusch
P3.13 - Machine-learning approach to predict of PC-SAFT pure-component parameters based on molecular fingerprints
Salaheddine Chabab, Universite de Pau et des Pays de l’Adour - Halla Kerkache, Hai Hoang, Pierre Cézac, Guillaume Galliero, Salaheddine Chabab
P3.14 - Dissolution of H2-rich gas mixtures in brine under subsurface storage conditions: molecular simulations and thermodynamic modeling
Ivona Radovic, University of Belgrade - Nikola Grozdanic, Mirjana Kijevcanin, Ivona Radovic
P3.15 - Experimental determination and modeling of thermodynamic properties of terpenes at high pressures
Mirjana Kijevcanin, University of Belgrade - Zoran Simic, Ivona Radovic, Mirjana Kijevcanin
P3.16 - Liquid–liquid equilibria for ternary systems of dimethyl adipate + C1–C3 alcohols + water at 298.15 K and atmospheric pressure
Antonio Marcilla, University of Alicante - Antonio Marcilla, Maria del Mar Olaya, Paloma Carbonell-Hermida
P3.17 - Topological analysis of the Gibbs free energy of mixing for liquid-liquid equilibrium (LLE) data correlation in island type ternary systems.
Carl Hemprich, ETH Zurich - Carl Hemprich, Philipp Rehner, Dennis Roskosch, André Bardow
P3.18 - Predicting PCP-SAFT parameters of dipolar molecules: A Group-Contribution method
Cara E. Schwarz, Stellenbosch University - Danielle L. de Klerk, Cara E. Schwarz
P3.19 - A simplified and unique approach to understanding and parameterizing the NRTL model for LLE, VLE, and VLLE phase equilibrium data: Tττ-approach
William Graf von Westarp, Fluid Process Engineering - AVT.FVT - William Graf von Westarp, Janik Hense, Andreas Jupke
P3.20 - Separation of 2,3-butanediol from Water via Formation of Terpenoid based Hydrophobic Eutectic Solvents
Becky Eggimann, Wheaton College - Becky Eggimann
P3.21 - Connecting the TraPPE database to the MoSDeF framework
Thijs van Westen, University of Stuttgart - Thijs van Westen, Joachim Gross
P3.22 - uv-theory for Lennard-Jones chain molecules
Alex Schulze-Hulbe, Stellenbosch University - Robert Slabbert, Alex Schulze-Hulbe, André Burger
P3.23 - Vapour-Liquid Equilibria of Alkane + Branched Alcohol Binary Mixtures: Experimental Measurements and Thermodynamic Modelling by s-SAFT-γ Mie EoS
Maria Grazia De Angelis, University of Edinburgh - Hasan Ismaeel, Eleonora Ricci, Maria Grazia De Angelis
P3.24 - Building A New Group Contribution Sanchez – Lacombe Equation Of State With The Aid of Machine Learning
Candice Divine-Ayela, University College London - Candice Divine-Ayela, Alberto Striolo
P3.25 - The Transport Behavior of Hydrogen in Polyethylene using Molecular Dynamics Simulations
Marcelle Spera, University of Stuttgart - Marcelle Spera, Jan Range, Juergen Pleiss, Niels Hansen
P3.26 - Solubility and transport properties of light gases in glyceline-water mixtures investigated by molecular dynamics simulations
Iwan Townson, The University of British Columbia - Iwan Townson, Charles Haynes, Peter Englezos
P3.27 - A Calorimetric study of tetrabutylammonium lactate semi-clathrates
Andre Vinhal, Technical University of Denmark - Andre Vinhal, Xiaodong Liang, Georgios Kontogeorgis
P3.28 - Robust Implementation of Different Methods to Evaluate Flammability-Related Properties in an Integrated Computer-Aided System Toolbox
Jamie Cripwell, Stellenbosch University - Aiden Burgess, Fariborz Shaahmadi, Andre Burger, Jamie Cripwell
P3.29 - Towards thermodynamic model improvement through the spectroscopic measurement of monomer fraction data
Lourdes F. Vega , Khalifa University - Safique Anwer, Ismail I. I. Alkhatib, Lourdes F. Vega , Inas AlNashef
P3.30 - Molecular Modeling of Amine-based Deep Eutectic Solvents for CO2 capture using COSMO-RS and Soft-SAFT Equation of State
Saman Naseri Boroujeni, Technical University of Denmark - Saman Naseri Boroujeni, Bjørn Maribo-Mogensen, Xiaodong Liang, Georgios Kontogeorgis
P3.31 - A new model for the electrical conductivity of electrolyte solutions from the Debye-Hückel-Onsager theory
Gabriel Silva, Technical University of Denmark - Gabriel Silva, Xiaodong Liang, Georgios Kontogeorgis
P3.32 - Revisiting the Born Equation for Electrolytes
Daria Grigorash, Technical University of Denmark - Daria Grigorash, Dmytro Mihrin, René Wugt Larsen, Erling Halfdan Stenby, Wei Yan
P3.33 - Phase equilibrium modeling of associating mixtures improved by quantum chemical and spectroscopic studies
Pedro de Alcantara Pessoa Filho, Universidade de São Paulo - Lilian Caroline Kramer Biasi, Perci Odilon Bonetti Homrich, Pedro de Alcantara Pessoa Filho
P3.34 - On the use of molecular dynamics in food processing: vegetable oil extraction as a case study
Leonardo Galdino, Federal University of Rio de Janeiro - Leonardo Galdino, Iuri Segtovich, Frederico Tavares
P3.35 - Mixed Solvent Electrolyte Modeling Using the Association-based Electrolyte NRTL Model
Alexey Victorov, Saint-Petersburg State University - Polina Sorina, Evgenia Safonova, Alexey Victorov
P3.36 - Partitioning of a Biocomponent between the aqueous environment and micelles of varying shape: predictive tools of Molecular Thermodynamics.
Lukas Polte, RWTH Aachen University - Lukas Polte, Jan Kampwerth, Andreas Jupke
P3.37 - Modeling of multicomponent mass transfer in liquid-liquid extraction columns for model-based solvent screening
Karim Khiari, Ecole Militaire Polytechnique - Karim Khiari
P3.38 - Solid-liquid phase equilibria of binary mixtures containing alcohol in solution with polyaromatics
Takeshi Sugahara, Osaka University - Takeshi Sugahara, Hironobu Machida, Jin Shimada, Kazuhiro Minamikawa, Takayuki Hirai
P3.39 - Design of semiclathrate hydrates for thermal storage
Ana Soto, Universidade de Santiago de Compostela - Andrea Arribas, Héctor Rodríguez, Ana Soto
P3.40 - Detailed experimental liquid-liquid equilibrium data for the ternary system water + acetic acid + ethyl acetate at low concentrations of acid
Thomas Bernet, Imperial College London - Thomas Bernet, Claire Adjiman, Amparo Galindo, George Jackson
P3.41 - From environment remediation to API solubility: transferability and prediction with the SAFT-gamma Mie approach
Daniel Bahamon, Khalifa University - Seba AlAreeqi, Daniel Bahamon, Kyriaki Polychronopoulou, Lourdes F. Vega
P3.42 - Screening of Ni-based Catalysts for Hydrodeoxygenation Upgrading of Modelled Bio-oils: A Density Functional Theory Study
Jianwen Jiang, National University of Singapore - Mao Wang, Jianwen Jiang
P3.43 - Molecular design of high-performance mixed matrix membranes for CO2 capture: synergizing molecular simulation and machine learning
João Coutinho, University of Aveiro - Filipe Hobi Bordon Sosa, Alejandro Belinchón, José Palomar, João Coutinho
P3.44 - Recovery of ionic liquid from spinning bath applying liquid-liquid extraction
Markus Sekulla, Chemnitz University of Technology - Markus Sekulla, Markus Richter
P3.45 - Towards Accurate Dew-Point Densities – Combination of Molecular Dynamics Simulation and Gravimetric Experiments
Sabrina Belén Rodríguez Reartes, Universitat Rovira i Virgili / UNS - Sabrina Belén Rodríguez Reartes, Fatima Ezzahra Ouedghiri Ben Otmane, Luan Vittor Tavares Duarte De Alencar, Fèlix Llovell
P3.46 - Physicochemical Characterization of Phosphonium-based Ionic Liquids and Deep Eutectic Solvents for Process Design of CO2 capture units
Felipe Mourao Coelho, University of Campinas - Felipe Mourao Coelho, Luis Mercier Franco, Abbas Firoozabadi
P3.47 - Soret Effect of CO2 in Water by Non-Equilibrium Molecular Dynamics
Chloe Frame, Vanderbilt University - Chloe Frame, Parashara Shamaprasad, Christopher Iacovella, Annette Bunge , Clare McCabe
P3.48 - Investigating the Transferability of MS-IBI Derived Models for Skin Lipids
Mirjana Minceva, Technical University of Munich - Daili Peng, Ahmad Alhadid, Mirjana Minceva
P3.49 - Assessment of COSMO-SAC Predictions for Solid−Liquid Equilibrium in Binary Eutectic Systems
Yao Qin, Nanjing Tech University - Yao Qin, Yulin Liu, Wenqiang Wang, Yudan Zhu, Xiaohua Lu
P3.50 - An ensemble method for describing the structure-adsorption capacity relationship of activated carbon
Romain Privat, Université de Lorraine - CNRS-LRGP - Romain Privat, Jean-Noël Jaubert
P3.51 - Should we continue to develop cubic equations of state?
Belkacem Samar, University of Pau - Belkacem Samar, Saphir Venet, Arnaud Desmedt, Daniel Broseta
P3.52 - Insights into the growth mechanisms and structure of SDS-promoted methane hydrate