{"id":1054,"date":"2018-08-20T10:48:16","date_gmt":"2018-08-20T17:48:16","guid":{"rendered":"https:\/\/ppeppd.org\/ppeppd2023\/?page_id=1054"},"modified":"2023-05-12T11:47:46","modified_gmt":"2023-05-12T09:47:46","slug":"posters","status":"publish","type":"page","link":"https:\/\/ppeppd.org\/ppeppd2023\/program\/posters\/","title":{"rendered":"Posters"},"content":{"rendered":"

Guidelines for poster presentation<\/strong><\/h2>\n

Poster dimensions: A0 max (841 mm width x 1189 mm) – (Portrait format)<\/p>\n

\n\t\tPoster Session Day 1 (Monday 22nd)\n\t<\/h2>\n\tZhida Zuo<\/b>, Lule\u00e5 University of Technology – Zhida Zuo, Xiaohua Lu, Xiaoyan Ji\nP1.1 – Modelling Self-Diffusion Coefficients of Ionic Liquids with Electrolyte Perturbed-Chain Statistical Associating Fluid Theory and Free Volume Theory<\/i>\nGustavo Chaparro Maldonado<\/b>, Imperial College London – Gustavo Chaparro Maldonado, Erich M\u00fcller\nP1.2 – Thermodynamically consistent machine-learning-based Equation of State for the Mie fluid<\/i>\nIngrid Azevedo de Oliveira<\/b>, 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\nP1.3 – Experimental study of hydrate dissociation at high pressure with a high concentration of thermodynamic inhibitors<\/i>\nSudhir Kumar Singh<\/b>, Thapar Institute of Engineering & Technology – Sudhir Kumar Singh\nP1.4 – Estimation of compressibility factor of nanoconfined methane along vapor-liquid coexistence<\/i>\nSabine Enders<\/b>, Karlsruher Institut f\u00fcr Technologie – Joe Hajjar, Sabine Enders\nP1.5 – Time-dependent Interfacial Properties of Reactive Liquid Systems<\/i>\nJean-Charles de Hemptinne<\/b>, 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\nP1.6 – A view on the future of Applied Thermodynamics<\/i>\nAmro Mohamed<\/b>, Texas A&M University at Qatar – Amro Mohamed, Marcelle Spera, Ioannis Economou\nP1.7 – Molecular simulation study to assess propylene\/propane separation using MMM comprising of 6FDA-DAM, MOF and IL<\/i>\nParsa Habibi<\/b>, Delft University of Technology – Parsa Habibi, Willemijn van Rooijen, Poulumi Dey , Thijs Vlugt , Hadi Hajibeygi, Othonas Moultos\nP1.8 – Interfacial, Thermodynamic, and Transport Properties of Aqueous H2 NaCl Solutions<\/i>\nLukas Rasspe-Lange<\/b>, RWTH Aachen University – Lukas Rasspe-Lange, Lukas Polte, Filip Latz, Kai Leonhard, Andreas Jupke\nP1.9 – COSMO-CAMPED \u2013 Solvent design for an extraction distillation considering molecular, process, equipment and economic optimization<\/i>\nMar\u00eda Dolores Saquete<\/b>, University of Alicante – Mar\u00eda Dolores Saquete, Nuria Boluda, Juan Carlos Asensi, Alicia Font, Jorge Garc\u00eda-Cano, Vicente Gomis\nP1.10 – Prefatory economical study of the processes to obtain lithium from saline brines and desalination plants<\/i>\nAna B. Pereiro<\/b>, NOVA University Lisbon – Ana B. Pereiro, Mar\u00eda C. Naranjo, In\u00eas Matos, Maria Bernardo, Isabel M. Fonseca, Jo\u00e3o M. M. Ara\u00fajo\nP1.11 – Extraction of per-fluorinated alkyl substances using ionic liquids and porous solid matrices<\/i>\nLuan V.T.D. Alencar<\/b>, Universitat Rovira i Virgili – Luan Alencar, Frederico Tavares , F\u00e8lix Llovell\nP1.12 – Describing the effect of some co-solvents in the thermophysical properties of Choline Chloride Based Deep Eutectic Solvents for gas separation applications<\/i>\nMichael Fischlschweiger<\/b>, Clausthal University of Technology – Jana Zimmermann, Michael Fischlschweiger\nP1.13 – Multi-scale modelling of gas solubility in polymers by considering the molecular and semi-crystalline structure<\/i>\nRathke Bernd<\/b>, Universit\u00e4t Bremen – Wolffram Schr\u00f6er, Sabine Wagenfeld, Rathke Bernd\nP1.14 – Liquid-Liquid Equilibria from a more General Point of View: Mixtures of Alkanes with Ethanol or Acetonitrile<\/i>\nAnja Reimer<\/b>, University of Stuttgart – Anja Reimer, Thijs van Westen, Joachim Gross\nP1.15 – Torwards a new equation of state for Mie chain fluids<\/i>\nPhilipp Rehner<\/b>, ETH Zurich – Philipp Rehner\nP1.16 – From molecules to phase diagrams: Three ways of predicting mixture properties using PC-SAFT<\/i>\nEdouard Moine<\/b>, ProSim SA – Edouard Moine, Olivier Baudouin\nP1.17 – Simulis Thermodynamics: state of the art and future improvements regarding industrial needs<\/i>\nGcinisizwe Dlamini<\/b>, Technical University of Denmark – Gcinisizwe Dlamini, Nicolas von Solms, Philip Fosb\u00f8l\nP1.18 – Thermodynamic modelling of the phase equilibria and volumetric properties of sulphur containing compounds for conditions relevant to carbon capture utilisation and storage<\/i>\nCara E. Schwarz<\/b>, Stellenbosch University – Susanna H. du Plessis, Cara E. Schwarz\nP1.19 – Phase behaviour of carbon dioxide + solute + solute ternary mixtures for solutes 1-alcohols, n-alkanes, carboxylic acids and methyl esters<\/i>\nPedro Velho<\/b>, University of Porto – Pedro Velho, Eug\u00e9nia A. Macedo\nP1.20 – Extracting antioxidants available in food waste using green ATPS<\/i>\nCl\u00e1udio Correia Fernandes<\/b>, NOVA University Lisbon – Cl\u00e1udio Correia Fernandes, Reza Haghbakhsh, Alexandre Paiva, Ana Rita Cruz Duarte\nP1.21 – Exploring the solubility of ibuprofen in Natural Deep Eutectic Systems<\/i>\nDinis Abranches<\/b>, University of Notre Dame – Dinis Abranches, Edward Maginn, Yamil Col\u00f3n\nP1.22 – Exploring the Activity Coefficient Landscape of Mixtures Using Gaussian Processes and Active Learning<\/i>\nPaul Mathias<\/b>, Fluor Corporation – Paul Mathias, David Heldebrant, Charles Freeman, Richard Zheng\nP1.23 – On the Many Interacting Steps to Development of a World-Class CO2-Capture Solvent<\/i>\nJamie Cripwell<\/b>, Stellenbosch University – Jamie Cripwell, Sonja Smith, Cara Schwarz, Andre Burger\nP1.24 – Accounting for cross-association in nonself-associating species using a physically consistent SAFT-VR Mie approach<\/i>\nRolf Stierle<\/b>, University of Stuttgart – Rolf Stierle, Joachim Gross\nP1.25 – Thermo-Hydrodynamic Density Functional Theory \u2013 Non-isothermal Vapor-Liquid Interfaces<\/i>\nFelix Wei\u00dfenberg<\/b>, RWTH Aachen University – Felix Wei\u00dfenberg, Marvin Kasterke, Thorsten Brands, Hans-J\u00fcrgen Ko\u00df\nP1.26 – Determining the Influence of Sodium Chloride on the Liquid-Liquid Equilibrium of 1-Butanol-Ethanol-Water by means of Plug Flow and Raman Spectroscopy<\/i>\nAna Soto<\/b>, Universidade de Santiago de Compostela, – Paula Souto Montero, Eva Rodil, Jose Fonseca, Ana Mar\u00eda Soto\nP1.27 – Solubility of amino acids in acetate ionic liquids: application in collagen extraction from marine by-products<\/i>\nYuki Suzuki<\/b>, Nihon University – Yuki Suzuki, Daisuke Kodama, Takashi Makino, Mitsuhiro Kanakubo, Masakazu Sasaki\nP1.28 – Selectivity of CO2\/CH4 to imidazolium or ammonium based protic ionic liquids and design of the gas separation process<\/i>\nAndre Vinhal<\/b>, Technical University of Denmark – Andre Vinhal, Alexander Shapiro, Hadise Baghooee\nP1.29 – Evaluation of different Equations of State and other contributions for the unified modelling of diffusion and thermodiffusion coefficients<\/i>\nCatinca Secuianu<\/b>, University Politehnica of Bucharest – Sergiu Sima, Adrian Victor Crisciu, Catinca Secuianu\nP1.30 – Phase equilibria of carbon dioxide and methylcyclopentane<\/i>\nMaximilian Fleck<\/b>, University of Stuttgart – Maximilian Fleck, Niels Hansen, Joachim Gross\nP1.31 – Transferable Force Fields and Transport Properties<\/i>\nDavid Kofke<\/b>, University at Buffalo – Andrew Schultz, David Kofke\nP1.32 – Virial Coefficients As a Route from Molecular Models to Accurate and Precise Thermodynamic Properties<\/i>\nJulia Troncoso<\/b>, Technical University of Denmark – Julia Troncoso, Georgios M. Kontogeorgis, Nicolas von Solms\nP1.33 – P\u03c1T measurements of Glycols (Mono-, Di- and Triethylene glycol) and their aqueous solutions up to 423 K and 140 MPa<\/i>\nAlexey Victorov<\/b>, Saint-Petersburg State University – Kristina Nikiforova, Igor Gotlib, Alexey Victorov\nP1.34 – FIELD-THEORETIC MODELING OF THE ELECTRIC STRUCTURE OF IONS AND ITS APPLICATION TO AQUEOUS SOLUTIONS OF POLYMERIC AMINO ACID ILs<\/i>\nMoreno Ascani<\/b>, Technical University of Dortmund – Moreno Ascani, Christoph Held, Gabriele Sadowski\nP1.35 – Predicting simultaneous chemical and phase equilibria in systems with an esterification reaction using PC-SAFT<\/i>\n\u00d3scar Rodr\u00edguez<\/b>, University of Santiago de compostela – Alba Somoza, \u00d3scar Rodr\u00edguez, Ana Soto\nP1.36 – MIXTURES OF A C15-C18 LINEAR ALKYLBENZENE SULFONATE AND IONIC LIQUIDS FOR ENHANCED OIL RECOVERY PROCESSES: PHASE BEHAVIOUR STUDIES<\/i>\nTran Thi Bao Le<\/b>, University College London – Tran Thi Bao Le, Alberto Striolo\nP1.37 – MOLECULAR DYNAMICS STUDY OF KINETIC HYDRATE INHIBITOR PERFORMANCE OF POLY (VINYL CAPROLACTAM) COMBINED WITH CORROSTION INHIBITOR<\/i>\nAzeezat Ali<\/b>, University College London – Azeezat Ali, Alberto Striolo\nP1.38 – Molecular Dynamics Study of the Aggregation of Asphaltenes in the bulk as opposed to on Kaolinite Mineral Surface<\/i>\nHugo Monteiro<\/b>, NOVA University Lisbon – Hugo Monteiro, Alexandre Paiva, Ana Rita Duarte, Nuno Galamba\nP1.39 – Structural transformation of Reline in the presence of water<\/i>\nIsmail Alkhatib<\/b>, Khalifa University – Ismail Alkhatib, Sawsan Ali, Lourdes F. Vega\nP1.40 – Molecular Models for the Hydrogen Economy<\/i>\nPrasad Narasimhan<\/b>, AVEVA\u2122 – Prasad Narasimhan, Srividya Varada\nP1.41 – AVEVA\u2122 Process Simulation-Work Smarter Now for a Sustainable Future<\/i>\nJ. Richard Elliott<\/b>, The University of Akron – J. Richard Elliott\nP1.42 – Unified Characterization of Acidity and Basicity for Thermodynamic Perturbation Theory<\/i>\nChunyan Ma<\/b>, KTH Royal Institute of Technology – Chunyan Ma, Mattias Lindgren, Jorge Gamarra, Reza Younesi, Michael Sv\u00e4rd, Kerstin Forsberg\nP1.43 – Investigating and Screening Poly(ethylene glycol) based Deep Eutectic Solvents for Lithium-ion Battery Cathode Material LiCoO2 recycling<\/i>\nDipanjan Mandal<\/b>, University of Warwick – Dipanjan Mandal, David Quigley\nP1.44 – Nucleation rate in the presence of static and dynamic impurities in two dimensional Ising lattice-gas<\/i>\nMerve Gozdenur Demirbek<\/b>, Universitat Rovira i Virgili – Merve Gozdenur Demirbek, Felix Llovell\nP1.45 – Thermodynamic Modeling Analysis of the Absorption of Fluorinated Refrigerants in Deep Eutectic Solvents<\/i>\nAmaro Barreto Jr.<\/b>, Federal University of Rio de Janeiro – Lucas Santos, Elvis Soares, Amaro Barreto Jr., Frederico Tavares\nP1.46 – Adsorption on amorphous carbon nanopores using classical density funcional theory<\/i>\nAlaa Hajlaoui<\/b>, Institut of Chemistry of Clermont-Ferrand – Alaa Hajlaoui, Yohann Coulier, Laurence Rodier, Jean-Michel Andanson\nP1.47 – Thermodynamic study of working fluid pairs for an absorption refrigeration process<\/i>\nSabrina Bel\u00e9n Rodriguez Reartes<\/b>, Universitat Rovira i Virgili \/ UNS – Aldana Pizzano, Sabrina Bel\u00e9n Rodriguez Reartes, Pablo Ezequiel Hegel\nP1.48 – Refining of synthetic lubricants through liquefied CO2 + propane<\/i>\nMariam Balogun<\/b>, University of Texas at Austin – Mariam Balogun, Joan Brennecke\nP1.49 – Mixed Gas Solubilities in Ionic Liquids<\/i>\nClare McCabe<\/b>, Vanderbilt University – Co Quach, Justin Gilmer, Christopher Iacovella, Peter Cummings, Clare McCabe\nP1.50 – High-Throughput Screening Workflow for Soft Matter Systems<\/i>\nAhmed Alyazidi<\/b>, Imperial College London – Ahmed Alyazidi, Shubhani Paliwal, Andrew Haslam, George Jackson, Amparo Galindo\nP1.51 – Modelling the phase behaviour of amino-acid and peptide solutions using the SAFT-\u03b3 Mie group-contribution framework<\/i>\nJian Cao<\/b>, Nanjing Tech University – Jian Cao, Xin Feng, Xiaohua Lu\nP1.52 – Linear nonequilibrium thermodynamics modeling approaches to confined mass transfer and surface reaction behaviors in porous catalysts<\/i>\nNikolas Ferreira de Souza<\/b>, University of Campinas – Nikolas Ferreira de Souza, Cyril Picard, Benoit Coasne, Lu\u00eds Fernando Mercier Franco\nP1.53 – On the evaluation of thermal conductivity as a finite size function: a study on the equivalence between the main molecular dynamics approaches<\/i>\n

\n\t\tPoster Session Day 2 (Tuesday 23rd)\n\t<\/h2>\n\tLisa Neumaier<\/b>, ETH Zurich – Lisa Neumaier, Hendrik Schricker, Philipp Rehner, Johannes Schilling, Andr\u00e9 Bardow
\nP2.1 – Co-solvent selection for chemical absorption based on electrolyte PC-SAFT<\/i>\nCarlos Nieto de Castro<\/b>, Universidade de Lisboa – Maria Jos\u00e9 Vitoriano Louren\u00e7o, Manuel Matos Lopes, Carlos Nieto de Castro
\nP2.2 – Are nanofluids a suitable choice for heat transfer applications?<\/i>\nNathan Barros de Souza<\/b>, State University of Campinas – Unicamp – Nathan Barros de Souza, Lu\u00eds Fernando Mercier Franco
\nP2.3 – NPT-Monte Carlo simulations of mixtures of cylindrically-symmetric hard-core fluids of different aspect ratios<\/i>\nJoshua Marx<\/b>, University of Innsbruck – Joshua Marx, Maximilian Kohns, Kai Langenbach
\nP2.4 – Prediction of Molecular Orientations and Phase Equilibria of Mixtures with the Co-Oriented Fluid Functional Equation for Electrostatic interactions (COFFEE)<\/i>\nFabian Brettschneider-Lazario<\/b>, Karlsruher Institut f\u00fcr Technologie – Fabian Brettschneider-Lazario, Sabine Enders
\nP2.5 – Time-dependent surface properties of a quaternary mixture for an esterification reaction in reactive distillation<\/i>\nFufang Yang<\/b>, Technical University of Denmark – Fufang Yang, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
\nP2.6 – Modeling thermodynamic properties of mixed-solvent electrolyte solutions using ePPC-SAFT<\/i>\nMartin Richter<\/b>, Dassault Systemes Deutschland GmbH – Martin Richter, Selman Terzi, Johannes Schw\u00f6bel, Andreas Klamt
\nP2.7 – Simulation of surface related properties of ionic surfactants with COSMOplex<\/i>\nAbtin Raeispour Shirazi<\/b>, IFPEN and Sorbonne university – Abtin Raeispour Shirazi, Olivier Bernard, Jean-Charles de Hemptinne, Jean-Pierre Simonin
\nP2.8 – A Comparison between various versions of MSA theory using ePPC-SAFT equation of state<\/i>\nSabrina Bel\u00e9n Rodriguez Reartes<\/b>, Universitat Rovira i Virgili \/ Universidad Nacional del Sur (UNS) – Mat\u00edas Jos\u00e9 Molina, Andr\u00e9s Felipe Porras Giraldo, David Joshu\u00e9 Escobar Garc\u00eda, Sabrina Bel\u00e9n Rodriguez Reartes, Marcelo Santiago Zabaloy
\nP2.9 – Representation of clathrate hydrates through a solid-solution engineering modeling approach<\/i>\nPrasad Narasimhan<\/b>, AVEVA – Gang Xu, Prasad Narasimhan, Parag Kothari, Thammunaidu Jami
\nP2.10 – Predictive Approximations in Dynamic Simulations to gain computational performance<\/i>\nTomoya Tsuji<\/b>, Universiti Teknologi Malaysia – Tomoya Tsuji, Abdul Aleem Seeni Mohamed, Lian See Tan, Taka-aki Hoshina, Shigeo Oba, Toshitaka Funazukuri
\nP2.11 – Nitrogen and Oxygen Solubilities in three Vinyl Monomers and three Esters with Similar Functional Groups of Methyl Methacrylate<\/i>\nJeong-Hoon Sa<\/b>, Dong-A University – Joonwoo Seo, Jeong-Hoon Sa
\nP2.12 – Advancing Solid Clathrate Hydrate Formation by CO2 Injection into Deep Seawater for Direct Ocean Storage<\/i>\nAna Pereiro<\/b>, NOVA University Lisbon – Sara F. Carvalho, Ana B. Pereiro, Jo\u00e3o Mendes de Ara\u00fajo
\nP2.13 – Fluorinated Ionic Liquids for Protein Purification: From Functionalized Solvents to Enhanced Aqueous Biphasic Systems<\/i>\nKatsumi Tochigi<\/b>, Nihon University – Hiroyuki Matsuda, Takayuki Kuratsu, Yasushi Mori, Tomoya Tsuji, Kiyofumi Kurihara, Katsumi Tochigi
\nP2.14 – Isobaric vapor-liquid equilibria for ternary and constituent binary systems for the development of purification process of biobutanol<\/i>\nTim Zeiner<\/b>, TU Graz – Matthias Singer, Patrick Zimmermann, Tim Zeiner
\nP2.15 – Interfacial Drop Interactions in Liquid-Liquid Systems<\/i>\nEug\u00e9nia A. Macedo<\/b>, University of Porto – Pedro Velho, Catarina Lopes, Eug\u00e9nia A. Macedo
\nP2.16 – Ionicity of Ionic Liquids from PDH+UNIQUAC modelling based on solubility data<\/i>\nAriel Alejandro Acuna<\/b>, University of Pau and Adour Countries – Ariel Alejandro Acuna, Hai Hoang, Manuela Artal Lerin, Jean-Luc Daridon, Guillaume Galli\u00e9ro
\nP2.17 – Supercritical fluids: from clustering effect in mixtures to gas-like and liquid like demarcation lines<\/i>\nCara E. Schwarz<\/b>, Stellenbosch University – Nadine Buitendach, Danielle L. de Klerk, Cara E. Schwarz
\nP2.18 – A comparison of experimental and regression uncertainties in the thermodynamic modelling of 1-alkane and 1-alcohol systems<\/i>\nCarlos G. Alb\u00e0<\/b>, Universitat Rovira i Virgili – Carlos Alb\u00e0 i Garriga, Ismail Issa Alkhatib, Lourdes F. Vega, F\u00e8lix Llovell
\nP2.19 – Rational Design of Low Global Warming Potential Drop-in Replacements through a 4E (Energy, Exergy, Environmental and Economics) Analysis<\/i>\nJanik Hense<\/b>, Fluid Process Engineering – AVT.FVT – Janik Hense, William Graf von Westarp, Andreas Jupke
\nP2.20 – Simultaneous and Thermodynamic Consistent Description of Phase Equilibria for Hydrophobic Eutectic Solvents<\/i>\nFrancisco Paes<\/b>, Universit\u00e9 de Lorraine – Francisco Paes, Romain Privat, Jean-No\u00ebl Jaubert, Baptiste Sirjean
\nP2.21 – 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<\/i>\nJamie Cripwell<\/b>, Stellenbosch University – Francesca Middleton, Jamie Cripwell
\nP2.22 – Array completion methods for thermodynamic property estimation<\/i>\nGernot Bauer<\/b>, University of Stuttgart – Gernot Bauer, Timm Esper, Philipp Rehner, Joachim Gross
\nP2.23 – FeOs – Open-Source Framework for Equations of State and Classical Density Functional Theory: Applications<\/i>\nArthur Benigno Weidmann<\/b>, University of Sao Paulo – Arthur Benigno Weidmann, Luis Fernando Mercier Franco, Amadeu Sum, Pedro de Alcantara Pessoa Filho
\nP2.24 – Nucleation and dissociation of mixed methane and propane clathrate hydrates through molecular simulations<\/i>\nFareeha Shadab<\/b>, Khalifa University – Fareeha Shadab, Ismail I.I Alkhatib, Ahmed Al-Hajaj, Lourdes F. Vega
\nP2.25 – Molecular Modeling of selected novel solvents for CO2 capture<\/i>\nAlexander Schulze-Hulbe<\/b>, Stellenbosch University – Alexander Schulze-Hulbe, Fariborz Shaahmadi, Andre Burger, Jamie Cripwell
\nP2.26 – Thermodynamic Modelling of Nonaqueous Carbon Capture Systems with the s-SAFT-\u03b3 Mie Equation of State<\/i>\nAdolfo L. Cabrera<\/b>, Universidad T\u00e9cnica Federico Santa Mar\u00eda – Adolfo L. Cabrera, Vicente Ar\u00e9valo, Flavia Zacconi, Roberto I. Canales, Jose M. del Valle, Juan C. de la Fuente
\nP2.27 – Synthesis and solubility measurement of 2,3-dichloro-1,4-naphthoquinone derivatives in supercritical carbon dioxide<\/i>\nAlyssa Nelson<\/b>, Vanderbilt University – Alyssa Nelson, Clare McCabe
\nP2.28 – Predicting the Phase Behavior of Highly Fluorinated Molecules using the GC-SAFT-VR Equation of State<\/i>\nEvangelos Drougkas<\/b>, Technical University of Denmark – Evangelos Drougkas, Michael Bache, Georgios Kontogeorgis, Xiaolong Liang
\nP2.29 – IR Spectroscopy Study of Pure Solvents Containing OH Groups<\/i>\nAmaro Barreto Jr.<\/b>, Universidade Federal do Rio de Janeiro – J\u00e9ssica Maciel, Ana Mart\u00edn-Calvo, Juan Jos\u00e9 Guti\u00e9rrez-Sevillano, Amaro Barreto Jr., Frederico Tavares, Sofia Calero
\nP2.30 – Effect of Al\/Na+ Content on the Water\/ CO2 Adsorption in Chabazite<\/i>\nHugo Monteiro<\/b>, NOVA University Lisbon – Hugo Monteiro, Alexandre Paiva, Ana Rita Duarte, Nuno Galamba
\nP2.31 – On the Anomalous Water-induced Structural Transformations of Choline Chloride-Urea (Reline) Deep Eutectic System<\/i>\nAna Soto<\/b>, Universidade de Santiago de Compostela – Cristina Gallego , H\u00e9ctor Rodr\u00edguez, Ana Soto
\nP2.32 – Towards the valorisation of fish residues: amino acids solubility in a eutectic solvent and in its 50:50 (w\/w) mixture with water<\/i>\nChang Yi Kong<\/b>, Shizuoka University – Guoxiao Cai, Toshitaka Funazukuri, Izumi Okajima, Takeshi Sako, Chang Yi Kong
\nP2.33 – Measurements of the pressurized fluid densities using impulse response technique<\/i>\nH. Mert Polat<\/b>, TU Delft – H. Mert Polat, Fr\u00e9d\u00e9rick de Meyer, C\u00e9line Houriez, Othonas A. Moultos, Thijs J.H. Vlugt
\nP2.34 – Predicting Vapor-Liquid Equilibrium Curves of CO2 and H2S in Aqueous MDEA: A Monte Carlo Simulation Study<\/i>\nBoris Belin<\/b>, Material Design – Boris Belin, Rousseau Bernard, Veronique Lachet, Marianna Yiannourakou
\nP2.35 – 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.<\/i>\nDaniel Bahamon<\/b>, Khalifa University – Hongyu Zhao, Daniel Bahamon, Maryam Khaleel, Lourdes F. Vega
\nP2.36 – Understanding the behavior of CO2 mixtures in hybrid GO\/MOFs materials<\/i>\nMartin Klajmon<\/b>, University of Chemistry and Technology Prague – Martin Klajmon, Luk\u00e1\u0161 Ji\u0159i\u0161t\u011b, Elia Pavli\u0161
\nP2.37 – Predicting the Thermodynamics of Complex Systems: What to Expect from PC-SAFT and COSMO-RS-AMS?<\/i>\nTakeshi Kobayashi<\/b>, University College London – Takeshi Kobayashi, Kristo Kotsi, Teng Dong, Ian McRobbie, Angeli Panagiota, Alberto Striolo
\nP2.38 – A significant influence of the dynamics and intra-molecular interactions on the surface tension reduction in presence of surfactant<\/i>\nLourdes F. Vega<\/b>, Khalifa University – Daniel Bahamon, Ismail Alkhatib, Maryam Khaleel, Ahmed AlHajaj, Lourdes F. Vega
\nP2.39 – Screening Emerging Solvents and Adsorbents for CO2 Capture and Separation by a Molecular Modeling Tool<\/i>\nJianwen Jiang<\/b>, National University of Singapore – Mao Wang, Jianwen Jiang
\nP2.40 – Machine learning assisted design of thin-film composite membranes for solvent recovery<\/i>\nRafael Gonzalez-Olmos<\/b>, Institut Qu\u00edmic de Sarri\u00e0 – University Ramon Llull – Rafael Gonzalez-Olmos, Daniel Clijnk, Victoria Codera, Javier Fernandez-Garcia, Oriol Pou, F\u00e8lix Llovell
\nP2.41 – Process design for fluorinated gases separation using choline chloride-based deep eutectic solvents.<\/i>\nGiuseppe Colella<\/b>, Universitat Rovira i Virgili – Giuseppe Colella, Allan D. Mackie, James P. Larentzos, John K. Brennan, Martin L\u00edsal, Josep Bonet Avalos
\nP2.42 – Generalised Energy-Conserving Dissipative Particle Dynamics with Mass Transfer: Coupling between Energy and Mass Exchanges<\/i>\nJulian Castaneda Corzo<\/b>, Universit\u00e9 Clermont Auvergne – Julian Castaneda Corzo, Karine Ballerat-Busserolles, Jean-Yves Coxam, Jean-Michel Andanson
\nP2.43 – New Switchable solvents for CO2 remediation in post-combustion conditions<\/i>\nFederico Ezequiel Benelli<\/b>, IPQA (UNC-CONICET) – Federico Ezequiel Benelli, Gerardo Oscar Pisoni, Mart\u00edn Cismondi
\nP2.44 – 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<\/i>\nMartin Cismondi<\/b>, Instituto de Investigaci\u00f3n y Desarrollo en Ingenier\u00eda de Procesos y Qu\u00edmica Aplicada (IPQA- CONICET-UNC) – Martina Quinzio, Sabrina Rodriguez-Reartes, Mart\u00edn Cismondi-Duarte
\nP2.45 – Solid precipitation in waxy multicomponent synthetic systems: Revisiting ideal solid solution model limitations<\/i>\nPeter Cummings<\/b>, Vanderbilt University – Xiaobo Lin, Shern Tee, Debra Searles, Peter Cummings
\nP2.46 – Molecular insights on the performance of nanoporous carbide-derived carbon supercapacitors with various electrolytes<\/i>\nMaria Grazia De Angelis<\/b>, University of Edinburgh – Omar Atiq, Riccardo Rea, Enzo Mangano, Marco Giacinti Baschetti, Silvia Barbosa, Luciana Castillo, Maria Grazia De Angelis, Lorenzo Merlonghi
\nP2.47 – Hydrogen sorption, diffusion and permeation in semicrystalline polymers: experimental and modeling<\/i>\nSudeep Sarma<\/b>, North Carolina State University – Sudeep Sarma, Xingqing Xiao, Alicia Robang, Anant Paravastu, Carol Hall
\nP2.48 – Design of \ud835\udefd-sheet nanofibrils using Monte-Carlo search, coarse-grained simulations, and biophysical characterization<\/i>\nAhmad Alhadid<\/b>, Technical University of Munich – Ahmad Alhadid, Sahar Nasrallah, Christian Jandl, Mirjana Minceva
\nP2.49 – An indirect method to assess the nonideality of deep eutectic solvents containing thermally unstable substances<\/i>\nNoura Dawass<\/b>, Texas A&M University at Qatar – Noura Dawass, Loukas D. Peristeras, Konstantinos D. Papavasiliou, Ioannis G. Economou
\nP2.50 – Coarse-grained simulations of shale gas in kerogen<\/i>\nNannan Ye<\/b>, Nanjing Tech University – Nannan Ye, Zhengxin Dai, Xiaoyan Ji, Xiaohua Lu
\nP2.51 – Determination of Standard Molar Volume of 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide on Titanium Dioxide Surface<\/i>\nMark Stadtherr<\/b>, The University of Texas at Austin – Austin Keller, Pranav Thacker, Pratik Kelkar, Mark Stadtherr, Michael Baldea, Joan Brennecke
\nP2.52 – Predicting Densities, Viscosities, Heat Capacities and Enthalpies of Reaction Between CO2 and Aprotic Heterocyclic Anion (AHA) Ionic Liquids<\/i>\nBenedikt Winter<\/b>, ETH Zurich – Benedikt Winter, Philipp Rehner, Johannes Schilling, Andr\u00e9 Bardow
\nP2.53 – SPT-PC-SAFT: Thermodynamically consistent molecular properties from natural language processing<\/i>\n

\n\t\tPoster Session Day 3 (Wednesday 24th)\n\t<\/h2>\n\tChristoph Held<\/b>, TU Dortmund University – Marcel Klinksiek, Daniel Schick, Gabriele Sadowski, Christoph Held
\nP3.1 – Predicting pH values using ePC-SAFT and impact of pH on phase equilibria and reaction kinetics<\/i>\nIoannis G. Economou<\/b>, Texas A&M Qatar – Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
\nP3.2 – Modelling of pure- and mixed-solvent electrolyte solutions using eSAFT-VR Mie EoS<\/i>\nKatsumi Tochigi<\/b>, Nihon University – Katsumi Tochigi, Hiroyuki Matsuda, Kiyofumi Kurihara
\nP3.3 – Evaluation of Solubilization Power and Stability Constant of Co-Solvent for Drug Production Process Using Activity Coefficient Model \u2013Etodolac + Water + Co-Solvent System \u2013<\/i>\nMartin Richter<\/b>, Dassault System\u00e8s \/ BIOVIA – Andreas Klamt, Johannes Schw\u00f6bel, Martin Richter
\nP3.4 – COSMOplex: An exciting extension of COSMO-RS to surfaces, interfaces, micelles, and microemulsions<\/i>\nArdila Hayu Tiwikrama<\/b>, National Taipei University of Technology – Ardila Hayu Tiwikrama, Ming-Jer Lee
\nP3.5 – Vapor-liquid equilibria for binary systems of carbon dioxide + phenols and carbon dioxide + phenol ethers at elevated pressures<\/i>\nMiguel Viar<\/b>, University of Cantabria – Miguel Viar, Fernando Pardo, Gabriel Zarca, Ane Urtiaga
\nP3.6 – Analysis of the R-410A refrigerant blend separation by extractive distillation using ionic liquids as entrainers<\/i>\nMarco Campestrini<\/b>, Mines Paris Tech – Marco Campestrini, Salem Hoceini, Paolo Stringari
\nP3.7 – Crystallization Risk of Aromatic Compounds in LNG Production Part II: The Solubility of P-Xylene in Methane-Rich Mixtures Down to Cryogenic Temperatures<\/i>\nSabine Enders<\/b>, Karlsruher Institut f\u00fcr Technologie – Annika Reinhardt, Sabine Enders
\nP3.8 – Solubilization of weak-polar components in aqueous surfactant solutions<\/i>\nFufang Yang<\/b>, Technical University of Denmark – Fufang Yang, Jingang Qu, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
\nP3.9 – Reference density database for 20 aqueous alkali halide solutions<\/i>\nMasoud Sadeghi<\/b>, Max Planck Institute for Dynamics of Complex Technical Systems – Steffi W\u00fcnsche, Masoud Sadeghi, Karyna Oliynyk, Vico Tenberg, Andreas Seidel-Morgenstern, Heike Lorenz
\nP3.10 – Recovery of natural substances from extracts based on solution thermodynamic considerations<\/i>\nXinrui Cai<\/b>, University College London – Xinrui Cai, Matteo Salvalaglio, Anh Phan, Alberto Striolo
\nP3.11 – Understanding the synergistic role of thermodynamic and kinetic promotersin CO2 hydrates growth with molecular dynamics<\/i>\nAna B. Pereiro<\/b>, NOVA University Lisbon – Ana B. Pereiro, Julio E. Sosa, Jo\u00e3o M. M. Ara\u00fajo
\nP3.12 – Key enabling technologies to mitigate the environmental impact of fluorinated gases<\/i>\nJonas Habicht<\/b>, TU Dortmund University – Jonas Habicht, Gabriele Sadowski, Christoph Brandenbusch
\nP3.13 – Machine-learning approach to predict of PC-SAFT pure-component parameters based on molecular fingerprints<\/i>\nSalaheddine Chabab<\/b>, Universite de Pau et des Pays de l\u2019Adour – Halla Kerkache, Hai Hoang, Pierre C\u00e9zac, Guillaume Galliero, Salaheddine Chabab
\nP3.14 – Dissolution of H2-rich gas mixtures in brine under subsurface storage conditions: molecular simulations and thermodynamic modeling<\/i>\nIvona Radovic<\/b>, University of Belgrade – Nikola Grozdanic, Mirjana Kijevcanin, Ivona Radovic
\nP3.15 – Experimental determination and modeling of thermodynamic properties of terpenes at high pressures<\/i>\nMirjana Kijevcanin<\/b>, University of Belgrade – Zoran Simic, Ivona Radovic, Mirjana Kijevcanin
\nP3.16 – Liquid\u2013liquid equilibria for ternary systems of dimethyl adipate + C1\u2013C3 alcohols + water at 298.15 K and atmospheric pressure<\/i>\nAntonio Marcilla<\/b>, University of Alicante – Antonio Marcilla, Maria del Mar Olaya, Paloma Carbonell-Hermida
\nP3.17 – Topological analysis of the Gibbs free energy of mixing for liquid-liquid equilibrium (LLE) data correlation in island type ternary systems.<\/i>\nCarl Hemprich<\/b>, ETH Zurich – Carl Hemprich, Philipp Rehner, Dennis Roskosch, Andr\u00e9 Bardow
\nP3.18 – Predicting PCP-SAFT parameters of dipolar molecules: A Group-Contribution method<\/i>\nCara E. Schwarz<\/b>, Stellenbosch University – Danielle L. de Klerk, Cara E. Schwarz
\nP3.19 – A simplified and unique approach to understanding and parameterizing the NRTL model for LLE, VLE, and VLLE phase equilibrium data: T\u03c4\u03c4-approach<\/i>\nWilliam Graf von Westarp<\/b>, Fluid Process Engineering – AVT.FVT – William Graf von Westarp, Janik Hense, Andreas Jupke
\nP3.20 – Separation of 2,3-butanediol from Water via Formation of Terpenoid based Hydrophobic Eutectic Solvents<\/i>\nBecky Eggimann<\/b>, Wheaton College – Becky Eggimann
\nP3.21 – Connecting the TraPPE database to the MoSDeF framework<\/i>\nThijs van Westen<\/b>, University of Stuttgart – Thijs van Westen, Joachim Gross
\nP3.22 – uv-theory for Lennard-Jones chain molecules<\/i>\nAlex Schulze-Hulbe<\/b>, Stellenbosch University – Robert Slabbert, Alex Schulze-Hulbe, Andr\u00e9 Burger
\nP3.23 – Vapour-Liquid Equilibria of Alkane + Branched Alcohol Binary Mixtures: Experimental Measurements and Thermodynamic Modelling by s-SAFT-\u03b3 Mie EoS<\/i>\nMaria Grazia De Angelis<\/b>, University of Edinburgh – Hasan Ismaeel, Eleonora Ricci, Maria Grazia De Angelis
\nP3.24 – Building A New Group Contribution Sanchez \u2013 Lacombe Equation Of State With The Aid of Machine Learning<\/i>\nCandice Divine-Ayela<\/b>, University College London – Candice Divine-Ayela, Alberto Striolo
\nP3.25 – The Transport Behavior of Hydrogen in Polyethylene using Molecular Dynamics Simulations<\/i>\nMarcelle Spera<\/b>, University of Stuttgart – Marcelle Spera, Jan Range, Juergen Pleiss, Niels Hansen
\nP3.26 – Solubility and transport properties of light gases in glyceline-water mixtures investigated by molecular dynamics simulations<\/i>\nIwan Townson<\/b>, The University of British Columbia – Iwan Townson, Charles Haynes, Peter Englezos
\nP3.27 – A Calorimetric study of tetrabutylammonium lactate semi-clathrates<\/i>\nAndre Vinhal<\/b>, Technical University of Denmark – Andre Vinhal, Xiaodong Liang, Georgios Kontogeorgis
\nP3.28 – Robust Implementation of Different Methods to Evaluate Flammability-Related Properties in an Integrated Computer-Aided System Toolbox<\/i>\nJamie Cripwell<\/b>, Stellenbosch University – Aiden Burgess, Fariborz Shaahmadi, Andre Burger, Jamie Cripwell
\nP3.29 – Towards thermodynamic model improvement through the spectroscopic measurement of monomer fraction data<\/i>\nLourdes F. Vega <\/b>, Khalifa University – Safique Anwer, Ismail I. I. Alkhatib, Lourdes F. Vega , Inas AlNashef
\nP3.30 – Molecular Modeling of Amine-based Deep Eutectic Solvents for CO2 capture using COSMO-RS and Soft-SAFT Equation of State<\/i>\nSaman Naseri Boroujeni<\/b>, Technical University of Denmark – Saman Naseri Boroujeni, Bj\u00f8rn Maribo-Mogensen, Xiaodong Liang, Georgios Kontogeorgis
\nP3.31 – A new model for the electrical conductivity of electrolyte solutions from the Debye-H\u00fcckel-Onsager theory<\/i>\nGabriel Silva<\/b>, Technical University of Denmark – Gabriel Silva, Xiaodong Liang, Georgios Kontogeorgis
\nP3.32 – Revisiting the Born Equation for Electrolytes<\/i>\nDaria Grigorash<\/b>, Technical University of Denmark – Daria Grigorash, Dmytro Mihrin, Ren\u00e9 Wugt Larsen, Erling Halfdan Stenby, Wei Yan
\nP3.33 – Phase equilibrium modeling of associating mixtures improved by quantum chemical and spectroscopic studies<\/i>\nPedro de Alcantara Pessoa Filho<\/b>, Universidade de S\u00e3o Paulo – Lilian Caroline Kramer Biasi, Perci Odilon Bonetti Homrich, Pedro de Alcantara Pessoa Filho
\nP3.34 – On the use of molecular dynamics in food processing: vegetable oil extraction as a case study<\/i>\nLeonardo Galdino<\/b>, Federal University of Rio de Janeiro – Leonardo Galdino, Iuri Segtovich, Frederico Tavares
\nP3.35 – Mixed Solvent Electrolyte Modeling Using the Association-based Electrolyte NRTL Model<\/i>\nAlexey Victorov<\/b>, Saint-Petersburg State University – Polina Sorina, Evgenia Safonova, Alexey Victorov
\nP3.36 – Partitioning of a Biocomponent between the aqueous environment and micelles of varying shape: predictive tools of Molecular Thermodynamics.<\/i>\nLukas Polte<\/b>, RWTH Aachen University – Lukas Polte, Jan Kampwerth, Andreas Jupke
\nP3.37 – Modeling of multicomponent mass transfer in liquid-liquid extraction columns for model-based solvent screening<\/i>\nKarim Khiari<\/b>, Ecole Militaire Polytechnique – Karim Khiari
\nP3.38 – Solid-liquid phase equilibria of binary mixtures containing alcohol in solution with polyaromatics<\/i>\nTakeshi Sugahara<\/b>, Osaka University – Takeshi Sugahara, Hironobu Machida, Jin Shimada, Kazuhiro Minamikawa, Takayuki Hirai
\nP3.39 – Design of semiclathrate hydrates for thermal storage<\/i>\nAna Soto<\/b>, Universidade de Santiago de Compostela – Andrea Arribas, H\u00e9ctor Rodr\u00edguez, Ana Soto
\nP3.40 – Detailed experimental liquid-liquid equilibrium data for the ternary system water + acetic acid + ethyl acetate at low concentrations of acid<\/i>\nThomas Bernet<\/b>, Imperial College London – Thomas Bernet, Claire Adjiman, Amparo Galindo, George Jackson
\nP3.41 – From environment remediation to API solubility: transferability and prediction with the SAFT-gamma Mie approach<\/i>\nDaniel Bahamon<\/b>, Khalifa University – Seba AlAreeqi, Daniel Bahamon, Kyriaki Polychronopoulou, Lourdes F. Vega
\nP3.42 – Screening of Ni-based Catalysts for Hydrodeoxygenation Upgrading of Modelled Bio-oils: A Density Functional Theory Study<\/i>\nJianwen Jiang<\/b>, National University of Singapore – Mao Wang, Jianwen Jiang
\nP3.43 – Molecular design of high-performance mixed matrix membranes for CO2 capture: synergizing molecular simulation and machine learning<\/i>\nJo\u00e3o Coutinho<\/b>, University of Aveiro – Filipe Hobi Bordon Sosa, Alejandro Belinch\u00f3n, Jos\u00e9 Palomar, Jo\u00e3o Coutinho
\nP3.44 – Recovery of ionic liquid from spinning bath applying liquid-liquid extraction<\/i>\nMarkus Sekulla<\/b>, Chemnitz University of Technology – Markus Sekulla, Markus Richter
\nP3.45 – Towards Accurate Dew-Point Densities \u2013 Combination of Molecular Dynamics Simulation and Gravimetric Experiments<\/i>\nSabrina Bel\u00e9n Rodr\u00edguez Reartes<\/b>, Universitat Rovira i Virgili \/ UNS – Sabrina Bel\u00e9n Rodr\u00edguez Reartes, Fatima Ezzahra Ouedghiri Ben Otmane, Luan Vittor Tavares Duarte De Alencar, F\u00e8lix Llovell
\nP3.46 – Physicochemical Characterization of Phosphonium-based Ionic Liquids and Deep Eutectic Solvents for Process Design of CO2 capture units<\/i>\nFelipe Mourao Coelho<\/b>, University of Campinas – Felipe Mourao Coelho, Luis Mercier Franco, Abbas Firoozabadi
\nP3.47 – Soret Effect of CO2 in Water by Non-Equilibrium Molecular Dynamics<\/i>\nChloe Frame<\/b>, Vanderbilt University – Chloe Frame, Parashara Shamaprasad, Christopher Iacovella, Annette Bunge , Clare McCabe
\nP3.48 – Investigating the Transferability of MS-IBI Derived Models for Skin Lipids<\/i>\nMirjana Minceva<\/b>, Technical University of Munich – Daili Peng, Ahmad Alhadid, Mirjana Minceva
\nP3.49 – Assessment of COSMO-SAC Predictions for Solid\u2212Liquid Equilibrium in Binary Eutectic Systems<\/i>\nYao Qin<\/b>, Nanjing Tech University – Yao Qin, Yulin Liu, Wenqiang Wang, Yudan Zhu, Xiaohua Lu
\nP3.50 – An ensemble method for describing the structure-adsorption capacity relationship of activated carbon<\/i>\nRomain Privat<\/b>, Universit\u00e9 de Lorraine – CNRS-LRGP – Romain Privat, Jean-No\u00ebl Jaubert
\nP3.51 – Should we continue to develop cubic equations of state?<\/i>\nBelkacem Samar<\/b>, University of Pau – Belkacem Samar, Saphir Venet, Arnaud Desmedt, Daniel Broseta
\nP3.52 – Insights into the growth mechanisms and structure of SDS-promoted methane hydrate<\/i>","protected":false},"excerpt":{"rendered":"

Guidelines for poster presentation Poster dimensions: A0 max (841 mm width x 1189 mm) – (Portrait format) Poster Session Day 1 (Monday 22nd) Zhida Zuo, Lule\u00e5 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…<\/p>\n","protected":false},"author":4,"featured_media":0,"parent":22,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1054","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/1054","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/comments?post=1054"}],"version-history":[{"count":33,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/1054\/revisions"}],"predecessor-version":[{"id":2130,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/1054\/revisions\/2130"}],"up":[{"embeddable":true,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/22"}],"wp:attachment":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/media?parent=1054"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}