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PROGRAM
14th International Conference on Properties and Phase Equilibria for Product and Process Design
PPEPPD 2016
22-26 May 2016, Porto, Portugal
Edited by:Maria Eugénia Rebello de Almeida Macedo José Nuno Canongia Lopes Faculdade de Engenharia da Universidade do PortoPorto, Portugal
This volume contains the program of the 14th International Conference on Properties and Phase Equilibria for Product and Process Design – PPEPPD 2016, held in Porto, Portugal, 22-26 May 2016.
Title: Program of PPEPPD 2016 - 14th International Conference on Properties and Phase Equilibria for Product and Process Design
Author: Maria Eugénia Rebello de Almeida Macedo
Co-author: José Nuno Canongia Lopes
First Edition: May 2016
Depósito Legal: 410087/16
ISBN: 978-989-20-6694-3
Publisher:Faculdade de Engenharia da Universidade do Porto
Printed by:Titulo Genuíno
Credits to: Emília Casaca Karina Shimizu Oscar Rodriguez
© Faculdade de Engenharia da Universidade do Porto
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
TABLE OF CONTENTS
Welcome 5
Committees 6
Sponsors 9
About PPEPPD 10
General Information 11
Scientific Program 16
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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WELCOME
Dear Friend and Participant,
It is our great pleasure to welcome you to the 14th International Conference on Properties and Phase Equilibria for Product and Process Design, PPEPPD 2016, held for the first time in Portugal.We chose Espinho, in the beautiful coast of northern Portugal, facing the Atlantic Ocean and very near to the historical city of Porto (World Heritage Site by UNESCO, 1996). A coast and an Ocean where many famous Portuguese discoveries had their beginning more than 500 years ago.The fact that we were able to join 311 registered participants from 36 different countries all over the world, gives us enormous satisfaction and pride, as this is the largest PPEPPD conference ever.As in past editions, the program prepared by the International Organizing Committee (IOC), has focused on the current needs and challenges of our society, and at the same time tried to keep the balance between traditional and emerging fields, fundamentals and applications, modeling and experiment, academic interests and industry needs. We hope that this program meets your expectations.We will enjoy three interesting and exciting moments during PPEPPD: besides the usual John M. Prausnitz award, the distinguished lecture of the European Working Party on Thermodynamics and Transport Properties, and the new book “The History of the PPEPPD Conferences 1977-2013”, by John O’Connell, will be presented.We would like to express our gratitude to our sponsors, who made this conference possible. Our acknowledgements are also due to the International Organizing Committee (IOC) for their support and excellent spirit; to the Local Organizing Committee (LOC), and particularly Oscar Rodriguez for his tireless efforts and friendship during this long journey; to the International Advisory Board (IAB) for their valuable input; to the young scientists of our research groups who have helped in this organization with their enthusiasm and team spirit; to our workshop organizers and panel members for sharing their expertise with us; to our distinguished invited speakers, for accepting our invitation; to all speakers and poster presenters and to you all for your interest and active participation.And now, it is our hope that when you return to your own homes with the happiest of memories and you remember the great Portuguese discoveries of another age, you will have made, in this age, some important discoveries of your own as regards Properties and Phase Equilibria for Product and Process Design.
Maria Eugénia Rebello de A. Macedo José Nuno Canongia Lopes Chair Co-chair
May 22-26 | Porto | Portugal
6
International Organizing Committee
Maria Eugénia Rebello de A. Macedo (Chair) University of Porto, Portugal
José Nuno Canongia Lopes (Co-Chair) University of Lisbon, Portugal
Susana Bottini Universidad Nacional del Sur, Bahia Blanca, Argentina
Joan Brennecke University of Notre Dame, USA
Ioannis G. Economou Texas A&M University, Qatar
João F. Fugas CUF, Portugal
Xiaohua Lu Nanjing University of Technology, China
John O’Connell University of Virginia, USA
Athanassios Z. Panagiotopoulos Princeton University, USA
Cor Peters Delft University of Technology, The Netherlands
The Petroleum Institute, Abu Dhabi, UAE
Gabriele Sadowski Technical University of Dortmund, Germany
John Shaw University of Alberta, Canada
COMMITTEES
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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Local Organizing Committee
Oscar Rodriguez (Coordinator) University of Santiago Compostela, Spain
Maria Emília Casaca University of Porto, Portugal
Karina Shimizu University of Lisbon, Portugal
Irene Dominguez Fernandez University of Porto, Portugal
Kamila Wysoczanska University of Porto, Portugal
Begoña Gonzalez de Prado University of Vigo, Spain
International Advisory Board PPEPPD 2016
Karel Aim Academy of Sciences, Czech Republic
Peter Cummings Vanderbilt University, USA
Walter Chapman Rice University, USA
Chau-Chyun Chen Texas Tech University, USA
Juan de Pabl University of Wisconsin Madison, USA
Jean-Charles de Hemptinne IFP Énergies Nouvelles, France
Sebastião Feyo de Azevedo University of Porto, Portugal
Keith Gubbins North Carolina State University, USA
Carol Hall North Carolina State University, USA
Manfred Heilig BASF, Germany
Eric Hendricks Shell Technology Centre, The Netherlands
George Jackson Imperial College London, UK
Georgios Kontogeorgis Technical University of Denmark, Denmark
Theo Loos Delft University of Technology, The Netherlands
Manuel Nunes da Ponte New University of Lisbon, Portugal
John Prausnitz University of California, Berkeley, USA
Stan Sandler University of Delaware, USA
Ali Shariati Shiraz University, Iran
The Journal of Chemical & Engineering Data (JCED) publishes data obtained from both experiment and computation, with a focus on phase behavior and physical, thermodynamic, and transport properties of well-defined materials. With over 17,000 citations, JCED is the most cited journal among others serving the field.* JCED has expanded its focus to emphasize molecular modeling and simulation.
* The 2014 Journal Citation Reports® (JCR) from Thomson Reuters
THERMOPHYSICAL PROPERTIES AND PHASE EQUILIBRIA FROM EXPERIMENT AND COMPUTATION
NEW TOPIC EXPERTS JOIN JCED AS ASSOCIATE EDITORS
David KofkeSUNY, University at Buffalo
J. Ilja SiepmannUniversity of Minnesota
pubs.acs.org/jced
Submit your best papers on Molecular Modeling and Simulation
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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Grand Sponsors
Sponsors
SPONSORS
May 22-26 | Porto | Portugal
10
ABOUT PPEPPD
The origin of the PPEPPD Conferences can be traced back to the recognition in the early 1970’s that a severe communication gap existed between fundamental and applied aspects of product and process design, namely in the area of properties and phase equilibrium. The motivation and spirit of these first PPEPPD conferences have been kept for more than 30 years of uninterrupted triennial editions:
1977: Asilomar, California, USA
1980: Berlin, Germany
1983: Callaway Gardens, Georgia, USA
1986: Elsinore, Denmark
1989: Banff, Alberta, Canada
1992: Cortina d’Ampezzo, Italy
1995: Aspen, Colorado, USA
1998: Noordwijkerhout, The Netherlands
2001: Kurashiki, Japan
2004: Snowbird, Utah, USA
2007: Hersonissos, Crete, Greece
2010: Suzhou, China
2013: Iguazu Falls, Argentina and Brazil
PPEPPD 2016
Close to the city of Porto, Espinho welcomes the 14th International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD 2016).This city is modern, cosmopolitan and full of innovation. We would like to invite you to enjoy this wonderful place where emotion and rhythms happen.
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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GENERAL INFORMATION
Registration Desk
The registration desk is located in the Main Lobby or the Foyer Area of the hotel. It will be open:Sunday, 22 of May – from 15.00h to 21.00h Monday, 23 of May – from 08.00h to 18.00hTuesday, 24 of May – from 08.00h to 16.00h Wednesday, 25 of May – from 08.00h to 18.30h Thursday, 26 of May – from 08.00h to 13.00h
Oral Sessions / Speakers Preparation Room and Slide Desk
Keynote and Invited Lectures will take place in Costa Verde Room. Oral presentations will be either in Costa Verde or Nova Iorque rooms.Speakers are kindly asked to deliver their presentation to the Speakers Preparation Room, located in Monaco Room, two hours before the start of the corresponding session. For oral presentations included in a morning first session, the presentation should be uploaded during the previous day.
Poster Sessions
Posters should be placed on their corresponding stands in their designated day of presentation (Monday, Tuesday or Wednesday from 12h30 to 15h00). Posters can be set-up as early as 8h00 of a given day and should be removed in the same day by 17h00 on Monday and Wednesday and by 16h00 on Tuesday.
Social Program
Welcome Reception - Sunday, 22 MayThe Welcome Reception will take place in Hotel Solverde from 20.00h to 22.00h.Excursion and dinner at Taylor’s Portwine Cellars – Tuesday, 24 MayThe coaches will depart from Hotel Solverde at 16.15h. Coaches will take participants back to the hotels at the end of dinner.Conference Dinner – Wednesday, 25 MayThe Conference Dinner will take place in Salão Atlântico at Casino de Espinho.
May 22-26 | Porto | Portugal
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Internet Access
Participants will have free WIFI access within most of the conference venue area.
Scope and Topics
Fundamentals• Thermodynamics and transport properties (experimental & modeling)• Phase equilibria (experimental & modeling)• Surfaces, interfaces and confinement effects• Molecular and multiscale simulation• Quantum mechanical calculations and force fields
Processing and Applications• Gas and oil downstream and upstream, hydrofracking• Product and process engineering• Alternative energy resources and storage• Environment, sustainability and risk management• Carbon capture and storage• Reaction and separation technologies (e.g., ionic liquids, electrolyte systems,
membranes, gas hydrates)• Pharmaceuticals and cosmetics• Food processing• Agrochemicals and biomass• Marine and saline systems and processes• Materials (e.g., polymers, metals, inorganic solids, liquid crystals)• Nanoscience and nanotechnology
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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John M. Prausnitz Award
This will be the seventh award in the John M. Prausnitz series initiated in 1998. The seventh John M. Prausnitz award for outstanding achievements in Applied Chemical Thermodynamics will be awarded to Professor Doros N. Theodorou, from the Department of Materials Science and Engineering, School of Chemical Engineering, National Technical University of Athens, Greece.Professor Theodorou is honored for his research accomplishments in paradigm-shifting modeling and computer simulation methods for understanding and predicting properties of materials from their chemical constitution, with particular emphasis on amorphous polymers and zeolites, which are used widely in academia and industries.
List of previous awardees:
PPEPPD 1998: Prof. Athanassios Panagiotopoulos, University of Maryland, USAPPEPPD 2001:Prof. Pablo Debenedetti, Princeton University, USAPPEPPD 2004: Prof. David Kofke, University at Buffalo, USAPPEPPD 2007: Prof. Joan Brennecke, University of Notre Dame, USAPPEPPD 2010: Prof. Theodore Randolph, University of Colorado, USAPPEPPD 2013: Prof. Peter Cummings, Vanderbilt University, USA
Distinguished Lecture of Working Party on TTP - EFCE
The third Distinguished Lecture of the Working Party on Thermodynamics and Transport Properties of the European Federation of Chemical Engineering will be delivered by Professor Cornelis Peters during PPEPPD 2016. Professor Peters is recognized for his 40 years of contributions to the fundamental understanding of phase theory. He has been a pioneer in the design, development and optimization of new experimental methods to measure accurate thermodynamic and phase equilibrium properties, and in the application of theoretical models for complex fluids and molecular simulation methods to explain physical phenomena at different length and time scales.
May 22-26 | Porto | Portugal
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The PPEPPD Conferences 1977-2013
During PPEPPD 2016, a special moment will be the presentation of the book “The PPEPPD Conferences 1977-2013”, written by Professor John P. O’Connell, Professor Emeritus, University of Virginia, USA.
“The first Triennial Conference on Properties and Phase Equilibria for Product and Process Design was held in 1977. Through 2013, the meetings of 100-300 fundamental and applied workers in the area have been held in 10 different countries. This book describes the developments and outcomes of the Conferences by the only person to have attended every gathering and helped in their organization for over 30 years.”
The presentation will introduce the book format and contents.
Special Issue of Journal of Chemical & Engineering Data
The Editors of the Journal of Chemical & Engineering Data (JCED) have arranged for publication of the PPEPPD 2016 Conference Proceedings as a Special Issue of JCED. All submissions must have been presented at the Conference.JCED requires submission through its online submission system ACS Paragon Plus. If you do not already have a User ID, you will need to create one and log in. NOTE: A Special Issue has been created for the Proceedings. After logging in, please choose “Article” and then select “Proceedings of PPEPPD 2016” from the pull-down list under Special Issue Selection.Formatting must follow the JCED Author Guidelines. All submissions will be subjected to the normal peer-review process. JCED welcomes data obtained from both experiment and computation, which are viewed as complementary. Any work concerning thermophysical properties obtained from quantum chemistry, molecular simulation, or molecular mechanics calculations, as well as reviews of experimental techniques, is welcome.To be considered for this Special Issue, all manuscripts must be submitted by July 1, 2016. Manuscripts submitted after this time may be considered for other issues of JCED. Please contact Tammy Hanna ([email protected]) with further questions.
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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SundayEvening–May,22
OpeningLecture (CostaVerde)Chair:JohnO’Connell
19:15
20:00
Nanopar5clesinliquidcrystals,andliquidcrystalsinnanopar5clesKeynoteAddressJuandePablo KA
OpeningSession (CostaVerde)JoaquimJ.PintoMoreira(MayorofEspinho),EugéniaA.Macedo(ChairPPEPPD),JoãoFalcãoeCunha(DeanofFEUP)andSebasWãoFeyodeAzevedo(RectorofUP)
18:45
19:15
7
Sunday Evening – May, 22
SCIENTIFIC PROGRAM
May 22-26 | Porto | Portugal
16
InvitedLecture2 (CostaVerde)Chairs:GabrieleSadowskiandDavidA.Ko`e
MondayMorning–May,23
InvitedLecture1 (CostaVerde)Chairs:GabrieleSadowskiandDavidA.Ko`e
OralSession1:MolecularModelingandSimulaWon1 (CostaVerde)Chairs:RichardJ.SadusandAlexeyVictorov
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
Coarse-grainingwiththerela5veentropy:recenttheoryandalgorithmsSco.Shell IL2
Molecularsimula5onstudyofthemechanicalproper5esofsemi-crystallinepolyethyleneGermainClavier,NadègeBrusselle-Dupend,VéroniqueLachetandBernardRousseau O1-1
Fluid–fluidcoexistenceinanathermalcolloid–polymermixture:thermodynamicperturba5ontheoryandcon5nuummolecular-dynamicssimula5onJulioJover,AmparoGalindo,GeorgeJackson,ErichA.MüllerandAndrewJ.Haslam O1-2
Understandingandpredic5ngtheinterfacialstructureanddynamicsincapacita5veenergysystemsu5lizingmodel-integratedsynthesis,characteriza5onandexperimentMafhewW.Thompson,YuZhangandPeterT.Cummings O1-3
Polarizableversusnon-polarizableforcefieldsofelectrolytes:simula5onmethodologies,chemicalpoten5als,andsolubilityIvoNezbedaandWilliamR.Smith O1-4
Thermodynamicmodelingoffluidsconfinedinporousmedia:anoverviewofselectedapproachesMarceloCasCer IL1
OralSession2:CarbonCaptureandStorage (NovaIorque)Chairs:SabineEndersandFredericoW.Tavares
12:00
10:30
11:00
12:30
11:30
MolecularmodelingstudiesofCH4storageusingnanoporouscarbonsDiWu,LinghongLu,ShanshanWangandWeiCao O2-4
Amolecularmodeltocharacterizetheeffectofimpuri5esonthethermophysicalproper5esonCO2transportFèlixLlovellandLourdesF.Vega O2-2
CO2solubilityinaqueoussolu5onsoflinearandbranchedpolyaminesJianChen,RuileiZhang,ZhongjieDu,YanmeiYuandJianguoMi O2-3
CO2pre-combus5oncaptureandCO2storagethroughhydratecrystalliza5onDuoSunandPeterEnglezos O2-1
8
Monday Morning – May, 23
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
Prediction of safety-relevant properties for multicomponent PU raw-material mixtures: flash point, auto ignition temperature and initial normal point
Stephanie Peper, Ralf Dohrn and Klaus Konejung 1 – P01
The spreading behavior of surfactant-laden aqueous droplets on textured surface
Zhi Li, Bei Liu, Bo Jing, Guangjin Chen and Xianren Zhang 1 – P02
Predicting asphaltene precipitation in petroleum fluids via NRTL-SAC
Md Rashedul Islam and Chau-Chyun Chen 1 – P03
Modeling phase equilibria of semiclathrate hydrates of CH4, CO2, N2 and gas mixtures in aqueous solutions of TBAB and TBAF
Qing-Lan Ma, Jun-Li Qi, Chang-Yu Sun and Guang-Jin Chen 1 – P04
Development of a comprehensive molecular thermodynamic model for high salinity produced water in oil and gas productions
Chau-Chyun Chen and Huan Zhou 1 – P05
Influence of PEG’s molecular weight on different polymer/salt ATPS phase diagrams
Kamila Wysoczanska and Eugénia A. Macedo 1 – P06
Application of PPR78 thermodynamic framework as fill method for semi-empirical mixing rule for hydrocarbon-water-glycol mixtures
Francisco J. Braña-Mulero, Seiya Hirohama, Prasanna Lakshmi Lingampally, Masakazu Sasaki and Jean-Noël Jaubert
1 – P07
Prediction of solvent effects on reaction kinetics
Max Lemberg, Gabriele Sadowski 1 – P08
Common features shared by a pure substance and a binary azeotrope
Jean-Noël Jaubert and Romain Privat 1 – P09
COSMO-CAMD: A framework for computer-aided molecular design with COSMO-RS
Jan Scheffczyk, Lorenz Fleitmann, Annett Schwarz, André Bardow and Kai Leonhard1 – P10
May 22-26 | Porto | Portugal
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Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
The role of ionic liquids as hydrotropes on the enhanced solubilization of antioxidants extracted from biomass
Ana Filipa M. Cláudio, Márcia C. Neves, Karina Shimizu, José N. Canongia Lopes, Mara G. Freire and João A.P. Coutinho
1 – P11
Measurement and modeling of the phase behavior of n-alkane diluted bitumen
Kim A. Johnston, Marco A. Satyro, Shawn D. Taylor, Harvey W. Yarranton and Florian F. Schoegg
1 – P12
All-atom force-fields for short hydrofluoroalkanes
Jiri Janecek, Patrice Paricaud, Celine Houriez and J. Deschamps 1 – P13
Rapid characterization of multicomponent vapor-liquid equilibria using Raman spectroscopy
Bastian Liebergesell, Carsten Flake, Thorsten Brands, Hans-Jurgen Koß and André Bardow 1 – P14
Critical analysis of liquidus curves in concentrated aqueous solutions of borates MBO2 (M = Na, K)
Goutaudier Christelle, Richard Tenu and Jean-Jacques Counioux 1 – P15
Anion effects on the solubility of R1234yf in ionic liquid
Xiangyang Liu, Maogang He and Lihang Bai 1 – P16
A review on diffusivities of gases and liquids with ionic liquids
Maogang He, Sanguo Peng and Xiangyang Liu 1 – P17
Evaluation of ionic liquid-based technology for biogas upgrading
Yujiao Xie, Chunyan Ma, Xiaohua Lu and Xiaoyan Ji 1 – P18
Solvent activity in electrolyte solutions from molecular simulations of the osmotic pressure
Maximilian Kohns, Steffen Reiser, Martin Horsch and Hans Hasse1 – P19
Critical point prediction using CPA for pure and multicomponent systems
André P. C. M. Vinhal, Georgios M. Kontogeorgis and Wei Yan 1 – P20
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
Experimental and theoretical study of liquid-liquid equilibrium of water + 1-butanol + inorganic salt systems
Kanungnit Chawong, Vattanavongs Ratanavaraha and Panarat Rattanaphanee 1 – P21
Thermodynamic and transport properties for the H2O+CO2+NaCl system from polarizable force fields
Hao Jiang, Othonas A. Moultos, Ioannis G. Economou and Athanassios Z. Panagiotopoulos1 – P22
Calculation of vapor-liquid equilibria for Lennard-Jones fluids by molecular dynamics simulation with large number of molecules
Yoshio Iwai, Issei Taniguchi and Yasuhiro Tada 1 – P23
Ab Initio values of the gas transport properties of helium, hydrogen isotopologues, and their binary mixtures at low density
Zhuo Zhang, Kai Kang, Bo Song, Xiaopo Wang and Zhigang Liu 1 – P24
Measurement and modeling of the phase behaviour of (CO2 + CO) at temperatures between (218.15 and 303.15) K and pressures up to 14 MPa
Lorena F. S. Souza, Saif Z. S. Al Ghafri and J. P. Martin Trusler 1 – P25
Thermodynamic properties prediction of big molecules wih equation of state
Hideo Nishiumi 1 – P26
Estimation of the standard molar enthalpy of formation of low-valued biomasses and their biogas residue
Hongliang Qian, Chang Liu, Xin Feng and Xiaohua Lu 1 – P27
Evaluation of new inhibitors of hydrate clathrate formation
María Esther Rebolledo-Libreros, Joel Reza, Arturo Trejo and Diego Javier Guzmán-Lucero
1 – P28
Thermodynamic analysis of fluoride removal using an aluminum-doped adsorbent
Didilia I. Mendoza-Castillo, H. Elizabeth Reynel-Ávila and Adrián Bonilla-Petriciolet 1 – P29
Discrete modeling: the concept of Shannon entropy used for thermodynamic model developoment
Thomas Wallek, Martin Pfleger and Andreas Pfennig 1 – P30
May 22-26 | Porto | Portugal
20
Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
Liquid-liquid equilibria of water + 1-propanol + 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide ternary system
Amparo Cháfer, Javier de la Torre, Estela Lladosa and Jordi Pla-Franco 1 – P31
Simple equipment for measurement of total pressure of polymer + solvent mixtures
Jan Pavlíček, Grozdana Bogdanić and Ivan Wichterle 1 – P32
Prediction of interfacial properties of ternary, sulfur containing mixtures
Christian Buhl and Sabine Enders 1 – P33
A thermodynamic approach for analysis and prediction of pharmaceutical dissolution
Yuanhui Ji and Raphael Paus 1 – P34
Surrogate design for complex hydrocarbon mixtures: property prediction by the real-component approach
Kathrin Kos and Thomas Wallek 1 – P35
Integrated design of ORC processes and working fluids based on equilibrium and transport properties from PCP-SAFT
Johannes Schilling, Matthias Lampe, Madlen Hopp, Joachim Groß and André Bardow1 – P36
Modelling of phase- and interfacial behavior of branched alkanes
Christoph Walowski and Sabine Enders 1 – P37
Modeling the viscosity of gases, hydrocarbons and refrigerants with a cubic EoS coupled to the free volume theory or the friction theory
Luis A. Forero G, Nicolas Ramirez V. and Daniel Muñoz L. 1 – P38
A simple model to represent the vapor pressure, the liquid density and the viscosity of imidazolium-based ionic liquids
Luis A. Forero G., Daniela López R. and Paula Rhenals M. 1 – P39
A simple and generalized model to represent the vapor-liquid equilibria and the liquid-densities of alkane-alkane, alcohol-alcohol and ether-alkane mixturesLuis A. Forero G., Elizabeth Rincón P. and Jorge A. Velásquez J.
1 – P40
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
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Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
Experimental study of refrigerants and their mixturesMartin Doubek and Vaclav Vacek
1 – P41
Molecular structure characterization for hydrocarbon process simulationHerbert Loria, Glen Hay and Marco A. Satyro
1 – P42
Molecular simulation of adsorption of polar and non-polar gases from natural gas using FPYEu MOFFlor R. Siperstein and Thaer M. Al-Jadir
1 – P43
Deep eutectic solvents as azeotrope breakersNerea R. Rodriguez and Maaike C. Kroon
1 – P44
Analytic continuation of the virial series through the critical point using parametric approximantsNathaniel S. Barlow, Andrew J. Schultz, Steven J. Weinstein and David A. Kofke
1 – P45
Modeling of adsorption isotherms using density-functional theoryPatrick Zimmermann, Thomas Goetsch, Tim Zeiner and Sabine Enders
1 – P46
Reactant-ratio and pH influence on the thermodynamics of enzyme-catalyzed reactionsMatthias Voges, Gabriele Sadowski and Christoph Held
1 – P47
Permeation of supercritical fluids through microporous constrictions by molecular simulationsFouad Oulebsir, Romain Vermorel and Guillaume Galliero
1 – P48
Dynamic simulation of a polymer process using the PC-SAFT equation of stateGang (Gary) Xu, Nevin Gerek Ince, Seiya Hirohama, Prasad Narasimhan and David Bluck
1 – P49
Extended distillation and property correlations for heavy oilsHarvey Yarranton, Catalina Sanchez Lemus, Florain Schoeggl and Shawn Taylor
1 – P50
Influence of solvent composition and temperature on the binding strength of supramolecular complexes formed by perylene derivatives
Jörg Baz and Niels Hansen 1 – P51
May 22-26 | Porto | Portugal
22
Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
Ionic liquids in gas separation processes: influence of metal salts and water contents on the viscosity
Gabriel Zarca, Inmaculada Ortiz and Ane Urtiaga 1 – P52
Group-contribution modelling of polystyrene using SAFT-γ force fields: molecular simulations of polystyrene melts and polystyrene solutions in alkanes
Guadalupe Jiménez-Serratos, Carmelo Herdes, Andrew J. Haslam, George Jackson and Erich A. Muller
1 – P53
Classical density functional theory for liquid-fluid interfaces and confined systems using PC-SAFT equation of state
Elmar Sauer and Joachim Groß 1 – P54
Bubble point measurements of n-propane + n-decane binary mixtures with comparisons of binary mixture interaction parameters for linear alkanes
Elisabeth Mansfield, Ian H. Bell and Stephanie L. Outcalt 1 – P55
Non-equilibrium hydrate phase transitions from aqueous CO2 and CO2 gas
Khadijeh Qorbani, Bjørn Kvamme and Richard Olsen 1 – P56
A new method for accurate measurement of solubility of sparingly soluble gases in liquids
Amir Hossein Jalili, Ali Pourbashiri and Cyrus Ghotbi 1 – P57
Predicting solid-liquid equilibria of ternary semicrystalline polymer solvent mixtures by means of lattice cluster theory
Michael Fischlschweiger and Sabine Enders 1 – P58
Atomistic simulations of the formation of perylene-based supramolecular complexes in aqueous solution
Jörg Baz and Niels Hansen 1 – P59
Corresponding state behaviour of vapour-liquid phase equilibria of confined square-well fluid
Sudhir K. Singh 1 – P60
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
23
Monday Lunchtime – May, 23
12:30 – 15:00
Poster Sessions Foyer Room
Separation of BTEX compounds from natural gas streams using ionic liquids
Mamoun Althuluth, Nerea R. Rodriguez, Cor J. Peters and Maaike C. Kroon 1 – P61
Understanding the interfacial behavior in isopycnic Lennard-Jones fluid mixtures by computer simulations
José Matías Garrido, Manuel M. Piñeiro, Andrés Mejía and Felipe J. Blas 1 – P62
Extraction of lignin from biomass using deep eutectic solvents
Laura J.B.M. Kollau and Maaike C. Kroon 1 – P63
A new algorithm for simultaneous chemical and phase equilibrium calculation
Christos Tsanas, Wei Yan and Erling H. Stenby 1 – P64
A study on associative groups behaviour: effect of chain growth and hydroxyl groups positioning into CPA EoS parameters
André M. Palma, Mariana B. Oliveira, António J. Queimada and João A. P. Coutinho 1 – P65
Phase equilibria of butanol isomers in surpercritical carbon dioxide
Sergiu Sima, Adrian Crişciu, Catinca Secuianu, Viorel Feroiu and Dan Geană 1 – P66
Monte Carlo simulations of vapor liquid equilibria of complex polar systems
Eliseo MarinRimoldi and Edward Maginn 1 – P67
Molecular simulation of phase equilibria for mixtures of species with partial charges and polarizable molecules using Wolf summation
Christian Waibel and Joachim Groß 1 – P68
Fine-tuning of phase and self-aggregation behaviour of fluorinated ionic liquids in aqueous solutions
Ana B. Pereiro, Fèlix Llovell, João M. M. Araújo, Luis Paulo N. Rebelo, Manuel M. Piñeiro and Lourdes F. Vega
1 – P69
May 22-26 | Porto | Portugal
24
DisWnguishedLectureofWorkingPartyonTTP-EFCE (CostaVerde)Chairs:RafiqulGaniandJean-CharlesdeHempWnne
MondayARernoon–May,23
InvitedLecture3 (CostaVerde)Chair:CorPeters
HistoryofPPEPPD (CostaVerde)Chairs:KeithGubbinsandCarolHall
15:00
15:45
16:30
18:00
17:00
17:45
15:45
17:45
Phaseequilibria:fromfundamentalstonewindustrialapplica5onsCorPeters EFCE
ThePPEPPDconferences1977–2013JohnO’Connell HPPEPPD
15thPPEPPD2019 (CostaVerde)Chairs:KeithGubbinsandCarolHall
JohnM.Shaw 15PPEPPD
Phaseequilibriainionicliquid+carbondioxidemixtures:implica5onsforcarbondioxideu5lisa5onManuelNunesdaPonte IL3
14
Monday Afternoon – May, 23
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
25
Tuesday Morning – May, 24
InvitedLecture5 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
TuesdayMorning–May,24
InvitedLecture4 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
OralSession3:MolecularModelingandSimulaWon2 (CostaVerde)Chairs:IvoNezbedaandGeorgiosM.Kontogeorgis
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
Mul5scalesimula5onandprocessanalysisofionicliquidsystemsXiangpingZhang IL5
Predic5ngtheproper5esofaqueoussystems:theroleofpolariza5onI.ShvabandRichardJ.Sadus O3-1
Understandingtheself-assemblyandphasebehaviorofskinlipidsTimC.Moore,ShanGuo,ChristopherR.Iacovella,ClareMcCabe O3-2
Molecularthermodynamicmodelingofself-assemblyintobranchesandspa5alnetworksinsolu5onIgorGotlib,MichailVoznesenskiy,KseniaEmelyanovaandAlexeyVictorov O3-3
Transportofmul5componenthydrocarbonmixturesinshaleorganicmaZerbymolecularsimula5onsJulienCollell,GuillaumeGalliero,RomainVermorel,PhilippeUngerer,MariannaYiannourakou,FrançoisMontelandMagaliPujol O3-4
Measuringtheunmeasurablebymolecularsimula5onsHansHasse IL4
OralSession4:ReacWonandSeparaWonTechniques1 (NovaIorque)Chairs:YoshioIwaiandJean-NoëlJaubert
12:00
10:30
11:00
12:30
11:30
Hydrophobicdeepeutec5csolvents:anewgenera5onofwater-immiscibleextractantsDannieJ.G.P.vanOsch,LawienF.Zubeir,AdriaanvandenBruinhorst,MarisaA.A.RochaandMaaikeC.Kroon O4-1
Dynamiconlineprocessop5miza5onbasedonrigorousthermodynamicsGüntherHolzerandThomasWallek O4-2
Fromatomis5csimula5onstoprocessmodelling:dehydra5onofgasstreamsusingwaterstablemetalorganicframeworksasadsorbentsFlorR.SipersteinandChungL.Chia O4-3
Thedifferentfacesofpoly(alkyleneglycol)s+nature-inspiredionicfluidsaqueousbiphasicsystems:impactofthehydrophilic-hydrophobicbalanceonthephasebehaviorandtheextrac5onofproteinsSaraF.Carvalho,NicoleS.M.Vieira,MárciaAlves,AnaB.Pereiro,MargaridaArcher,LuísPauloN.RebeloandJoãoM.M.Araújo O4-4
15
InvitedLecture5 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
TuesdayMorning–May,24
InvitedLecture4 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
OralSession3:MolecularModelingandSimulaWon2 (CostaVerde)Chairs:IvoNezbedaandGeorgiosM.Kontogeorgis
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
Mul5scalesimula5onandprocessanalysisofionicliquidsystemsXiangpingZhang IL5
Predic5ngtheproper5esofaqueoussystems:theroleofpolariza5onI.ShvabandRichardJ.Sadus O3-1
Understandingtheself-assemblyandphasebehaviorofskinlipidsTimC.Moore,ShanGuo,ChristopherR.Iacovella,ClareMcCabe O3-2
Molecularthermodynamicmodelingofself-assemblyintobranchesandspa5alnetworksinsolu5onIgorGotlib,MichailVoznesenskiy,KseniaEmelyanovaandAlexeyVictorov O3-3
Transportofmul5componenthydrocarbonmixturesinshaleorganicmaZerbymolecularsimula5onsJulienCollell,GuillaumeGalliero,RomainVermorel,PhilippeUngerer,MariannaYiannourakou,FrançoisMontelandMagaliPujol O3-4
Measuringtheunmeasurablebymolecularsimula5onsHansHasse IL4
OralSession4:ReacWonandSeparaWonTechniques1 (NovaIorque)Chairs:YoshioIwaiandJean-NoëlJaubert
12:00
10:30
11:00
12:30
11:30
Hydrophobicdeepeutec5csolvents:anewgenera5onofwater-immiscibleextractantsDannieJ.G.P.vanOsch,LawienF.Zubeir,AdriaanvandenBruinhorst,MarisaA.A.RochaandMaaikeC.Kroon O4-1
Dynamiconlineprocessop5miza5onbasedonrigorousthermodynamicsGüntherHolzerandThomasWallek O4-2
Fromatomis5csimula5onstoprocessmodelling:dehydra5onofgasstreamsusingwaterstablemetalorganicframeworksasadsorbentsFlorR.SipersteinandChungL.Chia O4-3
Thedifferentfacesofpoly(alkyleneglycol)s+nature-inspiredionicfluidsaqueousbiphasicsystems:impactofthehydrophilic-hydrophobicbalanceonthephasebehaviorandtheextrac5onofproteinsSaraF.Carvalho,NicoleS.M.Vieira,MárciaAlves,AnaB.Pereiro,MargaridaArcher,LuísPauloN.RebeloandJoãoM.M.Araújo O4-4
15
InvitedLecture5 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
TuesdayMorning–May,24
InvitedLecture4 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
OralSession3:MolecularModelingandSimulaWon2 (CostaVerde)Chairs:IvoNezbedaandGeorgiosM.Kontogeorgis
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
Mul5scalesimula5onandprocessanalysisofionicliquidsystemsXiangpingZhang IL5
Predic5ngtheproper5esofaqueoussystems:theroleofpolariza5onI.ShvabandRichardJ.Sadus O3-1
Understandingtheself-assemblyandphasebehaviorofskinlipidsTimC.Moore,ShanGuo,ChristopherR.Iacovella,ClareMcCabe O3-2
Molecularthermodynamicmodelingofself-assemblyintobranchesandspa5alnetworksinsolu5onIgorGotlib,MichailVoznesenskiy,KseniaEmelyanovaandAlexeyVictorov O3-3
Transportofmul5componenthydrocarbonmixturesinshaleorganicmaZerbymolecularsimula5onsJulienCollell,GuillaumeGalliero,RomainVermorel,PhilippeUngerer,MariannaYiannourakou,FrançoisMontelandMagaliPujol O3-4
Measuringtheunmeasurablebymolecularsimula5onsHansHasse IL4
OralSession4:ReacWonandSeparaWonTechniques1 (NovaIorque)Chairs:YoshioIwaiandJean-NoëlJaubert
12:00
10:30
11:00
12:30
11:30
Hydrophobicdeepeutec5csolvents:anewgenera5onofwater-immiscibleextractantsDannieJ.G.P.vanOsch,LawienF.Zubeir,AdriaanvandenBruinhorst,MarisaA.A.RochaandMaaikeC.Kroon O4-1
Dynamiconlineprocessop5miza5onbasedonrigorousthermodynamicsGüntherHolzerandThomasWallek O4-2
Fromatomis5csimula5onstoprocessmodelling:dehydra5onofgasstreamsusingwaterstablemetalorganicframeworksasadsorbentsFlorR.SipersteinandChungL.Chia O4-3
Thedifferentfacesofpoly(alkyleneglycol)s+nature-inspiredionicfluidsaqueousbiphasicsystems:impactofthehydrophilic-hydrophobicbalanceonthephasebehaviorandtheextrac5onofproteinsSaraF.Carvalho,NicoleS.M.Vieira,MárciaAlves,AnaB.Pereiro,MargaridaArcher,LuísPauloN.RebeloandJoãoM.M.Araújo O4-4
15
InvitedLecture5 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
TuesdayMorning–May,24
InvitedLecture4 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson
OralSession3:MolecularModelingandSimulaWon2 (CostaVerde)Chairs:IvoNezbedaandGeorgiosM.Kontogeorgis
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
Mul5scalesimula5onandprocessanalysisofionicliquidsystemsXiangpingZhang IL5
Predic5ngtheproper5esofaqueoussystems:theroleofpolariza5onI.ShvabandRichardJ.Sadus O3-1
Understandingtheself-assemblyandphasebehaviorofskinlipidsTimC.Moore,ShanGuo,ChristopherR.Iacovella,ClareMcCabe O3-2
Molecularthermodynamicmodelingofself-assemblyintobranchesandspa5alnetworksinsolu5onIgorGotlib,MichailVoznesenskiy,KseniaEmelyanovaandAlexeyVictorov O3-3
Transportofmul5componenthydrocarbonmixturesinshaleorganicmaZerbymolecularsimula5onsJulienCollell,GuillaumeGalliero,RomainVermorel,PhilippeUngerer,MariannaYiannourakou,FrançoisMontelandMagaliPujol O3-4
Measuringtheunmeasurablebymolecularsimula5onsHansHasse IL4
OralSession4:ReacWonandSeparaWonTechniques1 (NovaIorque)Chairs:YoshioIwaiandJean-NoëlJaubert
12:00
10:30
11:00
12:30
11:30
Hydrophobicdeepeutec5csolvents:anewgenera5onofwater-immiscibleextractantsDannieJ.G.P.vanOsch,LawienF.Zubeir,AdriaanvandenBruinhorst,MarisaA.A.RochaandMaaikeC.Kroon O4-1
Dynamiconlineprocessop5miza5onbasedonrigorousthermodynamicsGüntherHolzerandThomasWallek O4-2
Fromatomis5csimula5onstoprocessmodelling:dehydra5onofgasstreamsusingwaterstablemetalorganicframeworksasadsorbentsFlorR.SipersteinandChungL.Chia O4-3
Thedifferentfacesofpoly(alkyleneglycol)s+nature-inspiredionicfluidsaqueousbiphasicsystems:impactofthehydrophilic-hydrophobicbalanceonthephasebehaviorandtheextrac5onofproteinsSaraF.Carvalho,NicoleS.M.Vieira,MárciaAlves,AnaB.Pereiro,MargaridaArcher,LuísPauloN.RebeloandJoãoM.M.Araújo O4-4
15
May 22-26 | Porto | Portugal
26
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
Application of e-KT-UNIFAC model for improved and innovative design of biphasic reacting systems
Amata Anantpinijwatna, Sun Hyung Kim, Mauricio Sales-Cruz and Rafiqul Gani 2 – P01
Solubility of flavonoids in natural deep eutectic solvents
Ning Tang and Weidong Yan 2 – P02
Solubilities of naringin dihydrochalcone in pure solvents and mixed solvents at different temperatures
Ning Tang and Weidong Yan 2 – P03
Classical density functional theory for liquid-fluid interfaces using modified iSAFT and the heterosegmented GC-PC-SAFT equation of state
Jonas Mairhofer and Joachim Groß 2 – P04
Enhanced leaching stability of protein adsorbed onto mesoporous materials with large pore size: a case in mesoporous titania fibers
Chang Liu, Yanhua Guo, Qiliang Hong, Haijuan Zhang, Yihui Dong, Liangliang Huang and Xiaohua Lu
2 – P05
Transport properties in ternary liquid-liquid systems
Marius Krapoth, Andres Kulaguin Chicaroux and Tim Zeiner 2 – P06
Vapour-liquid equilibria of the binary system (cyclohexanone +2-heptanone) at different temperatures
Jorge Rubio, M. Carmen Martín, Rosa M. Villamañán, César R. Chamorro and Jose J. Segovia2 – P07
Improved property packages for process simulation: case studies using the CPA EoS for simulating the production of petrochemicals
Nuno M. Pedrosa, António J. Queimada, Xiaohong Zhang and Tim Shire 2 – P08
Molecular simulation study of the barrier properties of semi-crystalline polyethylene
Germain Clavier, Nadège Brusselle-Dupend, Véronique Lachet and Bernard Rousseau2 – P09
Self-assembly of spherical caps under gravity
John McBride and Carlos Avendaño 2 – P10
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
27
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
Modeling polyester polyol resins and resulting extended chain structures with a SAFT-γ Mie approach
Amulya Pervaje and Erik Santiso 2 – P11
Effects of electrostatic correlations on micelle formation
Mirella Simões Santos, Evaristo Chaulbaud Biscaia Jr. and Frederico Wanderley Tavares2 – P12
Modeling of CO2 solubility in electrolyte solutions and brines using statistical associating fluid theory
Hao Jiang, Athanassios Z. Panagiotopoulos and Ioannis G. Economou 2 – P13
Mutually immiscible ionic liquids for the fractional extraction of mixtures of water and ethanol
Oussama Bacha, Abdelmalek Hasseine, Manuel N. Lugilde, María C. Castro, Alberto Arce, Héctor Rodríguez and Ana Soto
2 – P14
The role of structural characteristics of hydroxyapatite-based sorbents for Hg0 removal: a molecular dynamics approach
Carla L. M. Camargo, Amanda G. Oliveira, Neuman S. Resende, Vera M. M. Salim and Frederico W. Tavares
2 – P15
Confinement effect on chemical reaction yield: the nitric oxide dimer reaction
Deepti Srivastava, C. Heath Turner and Keith E. Gubbins 2 – P16
Investigation of performance of different methods for measuring equilibrium solubility of carbon dioxide in aqueous alkanolamine solutions in low loading range
Ali T. Zoghi, Azam Najafloo and Farzaneh Feyzi 2 – P17
Improvement of transport properties in osmotic processes by nanocomposite membranes
Anderson L. Ohland, Neuman S. Resende, Vera M. M. Salim and Cristiano P. Borges2 – P18
Excess molar enthalpies of deep eutectic solvents (DESs) composed of quaternary ammonium salts and glycerol or ethylene glycol
Pablo López, Maria Gonzalez-Miquel and Joan F. Brennecke 2 – P19
May 22-26 | Porto | Portugal
28
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
High-pressure vapor + liquid equilibria for binary systems CO2 + hexanal and CO2 + ethyl 2-methylbutyrate
Pablo I. López, Vasco A. Peréz, Rafael A. Villablanca, Arturo Bejarano and Juan C. de la Fuente
2 – P20
Synthesis and solubility measurement of menadione derivatives, 2-((4-chlorobenzyl)amino-3-methylnaphtalene-1,4-dione and 2-((4-chlorophenethyl)amino-3-methylnaphtalene-1,4-dione in supercritical carbon dioxide
Adolfo L. Cabrera, Olga N. Nuñez, Flavia C. Zacconi, José M. del Valle and Juan C. de la Fuente
2 – P21
Development of a methodology for the sustainability evaluation of industrial pharmaceutical processes
Andrea Mio, Paola Posocco, Erik Laurini, Sabrina Pricl and Maurizio Fermeglia 2 – P22
Thermodynamic characterization of aqueous mixtures of amines
Eduardo I. Concepción, Daniel Lozano, M. Carmen Martín, Miguel A. Villamañán and Jose J. Segovia Puras
2 – P23
Group-contribution method for thermal conductivity using PC-SAFT and entropy scaling
Madlen Hopp and Joachim Groß 2 – P24
Experimental study and modeling on the formation of gas hydrates of methane and CO2 at high pressure
Maria D. Robustillo, Davi E. Sanches de Menezes, Paula Rocha Ferrador, Thiago Waldowski Ralha, Luis Fernando Mercier Franco and Pedro de Alcântara Pessôa Filho
2 – P25
Self-assembly of two-dimensional non-convex platelets
Nikoletta Pakalidou and Carlos Avendaño 2 – P26
Database on ionic liquids solubilities in molecular solvents: progress and prospects
Johan Jacquemin, Magdalena Bendová, Zdeněk Wagner and Nan Zhao 2 – P27
High-pressure viscosity measurements for the hydrofluoroether fluid HFE-7500
Natalia Muñoz-Rujas, Jean-Patrick Bazile, Fernando Aguilar, Guillaume Galliero, Eduardo Montero and Christian Boned
2 – P28
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
29
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
Physico-chemical properties of novel oligoglyme-substituted ionic liquids – insight into very fine structure-property tuning
Jan Rotrekl, Magdalena Bendová, Zdeněk Wagner, Jan Storch, Věra Pěnkavová and Karel Aim2 – P29
Activity and osmotic coefficients of binary mixtures of NTf2 – ionic liquids with a primary alcohol
Noelia Calvar, Ángeles Domínguez and Eugénia A. Macedo 2 – P30
Comparison of 15 alpha functions for the Peng-Robinson EoS applied to vapor pressure calculation
André Young and Fernando Pessoa 2 – P31
A kinetics and thermodynamic approach on gas hydrate inhibition via pyrrolidinum based ionic liquids and synergistic compounds
Tausif Altamash, Fahed Qureshi, Bahman Tohidi, Santiago Aparicio and Mert Atilhan2 – P32
Transport and volumetric properties in binary systems of CO2 and 1-alkyl-3-methylimidazolium ionic liquids
Mitsuhiro Kanakubo, Takashi Makino, Tatsuya Umecky, Masaki Watanabe and Daisuke Kodama
2 – P33
Prediction of hydrocarbons solubility in aqueous alkanolamine solutions with CPA-PR EoS
Tianyuan Wang, Elise El Ahmar and Christophe Coquelet 2 – P34
Density, viscosity, electrical conductivity, and CO2 solubility in protonic amidium ionic liquids
Masaki Watanabe, Daisuke Kodama, Takashi Makino and Mitsuhiro Kanakubo 2 – P35
Effect of molecular topology on hydrocarbon surfactant performance
Jennifer A. Clark, Mariah Ritz and Erik E. Santiso 2 – P36
A group-contribution method for the calculation of transport properties using PCP-SAFT and entropy scaling
Oliver Loetgering-Lin, Madlen Hopp and Joachim Groß 2 – P37
Multiscale simulations of protein adsorption
Jian Zhou 2 – P38
May 22-26 | Porto | Portugal
30
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
Liquid-liquid equilibriums in aqueous solutions of demixing amines loaded with gas for CO2 capture processesYohann Coulier, Alexander R. Lowe, J-Y. Coxam and Karine Ballerat-Busserolles
2 – P39
CALNESIS, applied thermodynamics for industriesMickaël Simond and Jean-Claude Neyt
2 – P40
A modified exp-6 intermolecular potential function for calculating the second virial coefficients of pure gasesHamed Peyrovedin and Alireza Shariati
2 – P41
Development of a transferable force field (TAMie) for phase equilibria of pure substance and mixturesDominik Weidler and Joachim Groß
2 – P42
Separation of n-propanol and n-propyl acetate binary azeotropic mixture using ionic liquids as entrainers and the isobaric VLE studies of the systemAnkitha Theres George and A.R.Balakrishnan
2 – P43
Estimation of density of ionic liquids using a simple and general group-contribution methodHamid Taherifard and Sona Raeissi
2 – P44
Thermodynamic model of the urea synthesis processAlexey L. Voskov and Gennady F. Voronin
2 – P45
Thermodynamic analysis for the dehydration of n-propanol via heterogeneous azeotropic distillation using propyl acetate as entrainerJanakey Devi V. K. P, Sai P. S. T and Balakrishnan A. R
2 – P46
Combining predictive models: predictive PCP-SAFT & COSMO-RSSebastian Kaminski, André Bardow and Kai Leonhard
2 – P47
Experimental determination and modeling of volumetric properties and flash points of (fatty acid ethyl esters + alkanes) binary mixturesKamel Khimeche, Lakhdar Sahraoui, Mokhtar Benziane, Ilham Mokbel, Abdessalem Mohamed and Djalal Trache
2 – P48
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
31
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
Density measurements under pressure for the binary system di-isopropyl ether + 1-butanol at temperatures up to 353.15 K and at pressures up to 100 MPaAdil Srhiyer, José Juan Segovia, Fernando Aguilar and Eduardo Montero
2 – P49
Thermodynamic properties of some alkanoic acids as potential energy storage materials for low temperature applications
Diana Díez-Alcalde, Natalia Muñoz-Rujas, Fernando Aguilar and Eduardo Montero2 – P50
Solubility of CO2 in mixtures of ionic liquids and organic compounds: inducing a liquid-liquid phase split
Michael J. Lubben and Joan F. Brennecke 2 – P51
Understanding the mechanism of the protein cold denaturation with fully-atomistic molecular simulations
Sang Beom Kim, Jeremy C. Palmer and Pablo G. Debenedetti 2 – P52
Organic matter of shale: insight from atomistic simulations
Lukáš Michalec and Martin Lísal 2 – P53
Solvent effects of renewable solvent and ionic liquid as greener entrainer for the separation of binary azeotropic mixtures by extractive distillation
Hiroyuki Matsuda, Koji Inaba, Keiji Nishihara, Hirofumi Sumida, Kiyofumi Kurihara, and Katsumi Tochigi
2 – P54
Solubilities and diffusion coefficients of dyestuffs in supercritical carbon dioxide by chromatographic method
Toshitaka Funazukuri, Taichi Yamasaki, Chang Yi Kong and Minori Taguchi 2 – P55
Solid–liquid phase equilibria of binary mixtures containing terpenes and long chain alcohols
Marisa A. A. Rocha, Sabine Wagenfeld, Bernd Rathke and Johannes Kiefer 2 – P56
Correlation of the high-pressure heat of mixing of binary systems containing carbon dioxide using the Peng-Robinson equation of state
Kiyofumi Kurihara, Tomohiro Kobayashi, Hiroyuki Matsuda and Katsumi Tochigi 2 – P57
A new equation of state based on Wertheim’s thermodynamic perturbation theory of third order
Wasilios Zmpitas and Joachim Groß 2 – P58
May 22-26 | Porto | Portugal
32
Tuesday Lunchtime – May, 24
12:30 – 15:00
Poster Sessions Foyer Room
Thermophysical properties and LLE with water of [Nf2]- based ionic liquids
R. Fidalgo, O. G. Sas, I. Domínguez, B. González and A. Domínguez 2 – P59
Study of ABS systems of ionic liquids: 1-butyl-3-methyl imidazolium dicyanamide, [bmim][dca] and 1-ethyl-3-methyl imidazolium dicyanamide, [emim][dca]
Lorena P. Armada, Begoña González and Andrés Moure 2 – P60
Phase behaviour of surfactant ionic liquids for EOR applications
Iria Rodríguez-Escontrela, Iago Rodríguez-Palmeiro, Óscar Rodríguez, Alberto Arce and Ana Soto
2 – P61
Simulaneous description of activity coefficients and solubility with electrolyte CPA
Anders Schlaikjer, Kaj Thomsen and Georgios M. Kontogeorgis 2 – P62
Thermodynamic stability of xenon+benzene mixed hydrates
Takeshi Sugahara 2 – P63
Effects of polymer polydispersity on liquid-liquid equilibrium
Han Earl Yang and Young Chan Bae 2 – P64
Vapour-liquid equilibria and density modelling of CO2-rich systems with PC-SAFT and SAFT-VR Mie
Alfonso González Pérez, Patrice Paricaud, Antonin Chapoy and Christophe Coquelet2 – P65
Thermal behavior of tricyanomethanide-based ionic liquids:experimental determination and structure-property relationship
Lawien F. Zubeir, Marisa A. A. Rocha and Maaike C. Kroon 2 – P66
Free energy calculations of capped gold nano crystals
Gernot Bauer and Joachim Groß 2 – P67
Solubility of anthraquinone and their derivatives in supercritical carbon dioxide
Kazuhiro Tamura, Tatsuro Tanaka, Keisuke Shimizu and Ratna Surya Alwi 2 – P68
Application of an equation-of-state based activity coefficient model
Ning-Ju Yang, Ming-Jer Lee and Ding-Yu Peng 2 – P69
Molecular simulation of confined fluids: pure components and mixtures
Luis Fernando Mercier Franco, Marcelo Castier, Ioannis G. Economou 2 – P70
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
33
TuesdayARernoon–May,24
OralSession5:ThermodynamicsandTransportProperWes (CostaVerde)Chairs:AndrésMejíaandCaWncaSecuianu
OralSession6:ReacWonandSeparaWonTechniques2 (NovaIorque)Chairs:MaaikeC.KroonandEduardoJ.Filipe
15:00
16:00
16:00
15:00
15:30
15:30Effectofphase-equilibriumuncertain5esonthesepara5onofheterogeneousazeotropes–applica5ontothewater/1-butanolsystemPaulM.Mathias O5-2
Eutec5csolvents:designingsolventsforthefutureCatarinaFlorindo,AndreiaGouveia,BernardoD.RibeiroandIsabelM.Marrucho O6-1
Applica5onofthermodynamicstobioreac5onsChristophHeld O6-2
High-precision,high-efficiencycalcula5onofproper5esbymolecularsimula5onAndrewJ.Schultz,SabryG.Moustafa,WeisongLinandDavidA.KoXe O5-1
22
Tuesday Afternoon – May, 24
May 22-26 | Porto | Portugal
34
InvitedLecture7 (CostaVerde)Chairs:SusanaBorniandXiaohuaLu
WednesdayMorning–May,25
InvitedLecture6 (CostaVerde)Chairs:SusanaBorniandXiaohuaLu
OralSession7:PhaseEquilibria1 (CostaVerde)Chairs:ClareMcCabeandKarelAim
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
Gashydrates,desalina5on&energyapplica5onsCarolynKoh IL7
Phasebehaviorofaminoacidsongrapheneoxide,5taniumdioxideandtheirnanocompositeLiangliangHuang,ShanshanWang,ChangLiu,LinghongLuandXiaohuaLu O7-1
Phasetransi5onsinmodelsofdeeplysupercooledofwaterJeremyC.Palmer,FaustoMartelli,FrancescoRicci,RobertoCar,AthanassiosZ.PanagiotopoulosandPabloG.Debeneder O7-2
20yearswiththeCPAequa5onofstateGeorgiosM.Kontogeorgis O7-3
Hybriddatamining-thermodynamicmethodforcoarse-grainedphasecalcula5onsinpetrochemicalandbiologicalcomplexfluidsJohannesG.E.M.FraaijeandRubenSerralGracia O7-4
Energyefficiencyofdesalina5on:roleofmembranesandprocessdesignMenachemElimelech IL6
OralSession8:Surfaces,InterfacesandConfinement1 (NovaIorque)Chairs:BernardRousseauandJoachimGroß
12:00
10:30
11:00
12:30
11:30
Influenceofmoleculearchitectureonphaseequilibriaandinterfacialproper5esChristophWalowski,PatrickZimmermannandSabineEnders O8-1
Molecularsimula5onstudyoffluidsingeologicalforma5onsWenjingGuo,AdamR.RallandJeffreyR.Errington O8-2
Confinement-inducedhighpressurephasesinnanopores.Canthepressurebeinthemegabarrange?CodyK.Addington,DeepWSrivastava,LiangliangHuangandKeithE.Gubbins O8-3
Predic5vemolecular-basedtheoryforinterfacialtensionsofindustrialfluidsJoséMauasGarrido,ManuelM.Piñeiro,FelipeJ.Blas,ErichA.MüllerandAndrésMejía O8-4
23
Wednesday Morning – May, 25
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
35
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
The phase behavior of solutions of ionic liquids
Wolffram Schröer and Bernd Rathke 3 – P01
Nitrogen and oxygen solubility measurement in styrene, and effect on radical polymerization of styrene
Shigeo Oba and Tomoya Tsuji 3 – P02
Influence of a proposed model in the simulation of a distillation process conducted in a packed column
Adriel Sosa, Raul Rios, Luis Fernández and Juan Ortega 3 – P03
Solid-fluid equilibria of adsorbed Yukawa mixtures
Lloyd L. Lee, Anele Mkanya and Giuseppe Pellicane 3 – P04
Phase equilibrium and surface tension of binary and ternary polymer solutions
Jisu Choi and Youngchan Bae 3 – P05
Switching the doubly thermo-sensitivity of LCST type core-shell gels in mixed solvent
Chan Hee Lee , Sang Kyu Ryu and Young Chan Bae 3 – P06
Thermodynamic and transport properties of biodiesel and petro-diesel mixtures at high pressures and temperatures
Gorica R. Ivaniš, Ivona R. Radović, Vlada B. Veljković and Mirjana Lj. Kijevčanin 3 – P07
Prediction of liquid-liquid partitioning of active pharmaceutical ingredients with the SAFT-γ Mie approach
Panatpong Hutacharoen, Simon Dufal, Vasileios Papaioannou, Ravi M. Shanker, Claire S. Adjiman, Amparo Galindo and George Jackson
3 – P08
Modeling of hydrocarbons droplets dissolution in near-critical or supercritical water based on GCA-EoS fugacity predictions
Ping He, Francisco A. Sanchez, Selva Pereda and Ahmed F. Ghoniem
3 – P09
Modeling of the thermodynamic properties and phase equilibria in the system water – nitric acid – tributyl phosphate – europium nitrate
Aleksey I. Maksimov and Nikita A. Kovalenko 3 – P10
May 22-26 | Porto | Portugal
36
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
Microfluidic measurements of diffusion in liquids using confocal Raman spectroscopy
Christine Peters, Julia Thien, Sandra Haase, Carsten Flake, Ludger Wolff, Hans-Jurgen Koß and André Bardow
3 – P11
Prediction of thermodynamic, transport and permeability properties of ionic liquids using molecular simulation
Niki Vergadou and Eleni Androulaki 3 – P12
Phase behavior and compositional variation modeling of petroleum fluids containing asphaltene and CO2 by CPA-EoS
José A. Scilipoti, Pedro H. R. Alijó, Rogério O. Espósito and Frederico W. Tavares 3 – P13
The effect of material flexibility on the drying transition of water between hydrophobic objects: thermodynamics and kinetics
Y. Elia Altabet and Pablo G. Debenedetti 3 – P14
Development of a group-contribution approach for the description of molecular ions using SAFT-γ Mie
Georgia Lazarou, Esther Forte, Simon Dufal, Ravi M. Shanker, Claire Adjiman, George Jackson and Amparo Galindo
3 – P15
Study and prediction of mixture interaction parameters for empirical multi-parameter mixture models
Ian H. Bell and Eric W. Lemmon 3 – P16
Thermodynamic approach to the separation of rare earth elements
Nikita A. Kovalenko, Aleksey I. Maksimov, Alexander E. Moiseev, Michail A. Zhilin, Anatoly S. Arkhipin and Irina A. Uspenskaya
3 – P17
Extensive accuracy test of the force-field based quasi-chemical method PAC-MAC
Teun Sweere and Hans Fraaije 3 – P18
Assessment of mass transfer parameters in olefin facilitated transport through polymer-ionic liquid composite membranes
Daniel Gorri, Raúl Zarca, Alfredo Ortiz, Marcos Fallanza and Inmaculada Ortiz 3 – P19
Modelling the contribution of ring formation within a SAFT framework
Sara A. Febra, Simon Dufal, Ravi M. Shanker, Amparo Galindo, Claire S. Adjiman and George Jackson
3 – P20
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
37
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
Microfluidic measurements of diffusion in liquids using confocal Raman spectroscopy
Christine Peters, Julia Thien, Sandra Haase, Carsten Flake, Ludger Wolff, Hans-Jurgen Koß and André Bardow
3 – P11
Prediction of thermodynamic, transport and permeability properties of ionic liquids using molecular simulation
Niki Vergadou and Eleni Androulaki 3 – P12
Phase behavior and compositional variation modeling of petroleum fluids containing asphaltene and CO2 by CPA-EoS
José A. Scilipoti, Pedro H. R. Alijó, Rogério O. Espósito and Frederico W. Tavares 3 – P13
The effect of material flexibility on the drying transition of water between hydrophobic objects: thermodynamics and kinetics
Y. Elia Altabet and Pablo G. Debenedetti 3 – P14
Development of a group-contribution approach for the description of molecular ions using SAFT-γ Mie
Georgia Lazarou, Esther Forte, Simon Dufal, Ravi M. Shanker, Claire Adjiman, George Jackson and Amparo Galindo
3 – P15
Study and prediction of mixture interaction parameters for empirical multi-parameter mixture models
Ian H. Bell and Eric W. Lemmon 3 – P16
Thermodynamic approach to the separation of rare earth elements
Nikita A. Kovalenko, Aleksey I. Maksimov, Alexander E. Moiseev, Michail A. Zhilin, Anatoly S. Arkhipin and Irina A. Uspenskaya
3 – P17
Extensive accuracy test of the force-field based quasi-chemical method PAC-MAC
Teun Sweere and Hans Fraaije 3 – P18
Assessment of mass transfer parameters in olefin facilitated transport through polymer-ionic liquid composite membranes
Daniel Gorri, Raúl Zarca, Alfredo Ortiz, Marcos Fallanza and Inmaculada Ortiz 3 – P19
Modelling the contribution of ring formation within a SAFT framework
Sara A. Febra, Simon Dufal, Ravi M. Shanker, Amparo Galindo, Claire S. Adjiman and George Jackson
3 – P20
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
Computational assessment between different-type materials for CO2 capture
Daniel Bahamon and Lourdes F. Vega 3 – P21
Extension of the NRTL-PRA model for the modeling of mixtures containing electrolytes
Evelyne Neau and Christophe Nicolas 3 – P22
Separation of heptane + ethanol azeotrope using choline chloride based binary and ternary deep eutectic solvents
Jelena M. Vuksanović, Mirjana Lj. Kijevčanin, Nina M. Todorović and Ivona R. Radović 3 – P23
Electrolyte and nonelectrolyte heterosegmented PC-SAFT equation of state applied to ionic liquids and their mixtures with molecular solvents
Kamil Paduszyński 3 – P24
Physical properties for binary systems containing deep eutectic solvent and alcohols at different temperatures
Olalla G. Sás, Rubén Fidalgo, Irene Domínguez, Eugénia A. Macedo and Begoña González
3 – P25
Deep eutectic solvent-based aqueous two phase system: a benign route as novel extraction media
Irene Domínguez, Eugénia A. Macedo, Angeles Domínguez and Begoña González 3 – P26
Group-contribution approach for prediction of enthalpies of solvation of aromatic and heterocyclic compounds in different solvents at 298.15 K
Mikhail Varfolomeev, Ruslan Nagrimanov and Boris Solomonov 3 – P27
Uncertainty quantification and propagation associated with a transferable intermolecular potential model for n-alkanes
Richard A. Messerly, Thomas A. Knotts IV, Richard A. Rowley and W. Vincent Wilding 3 – P28
Improved phase stability testing in the single phase region
Dan Vladimir Nichita 3 – P29
Taxonomy of cocrystal ternary phase diagrams
Richard B. McClurg 3 – P30
May 22-26 | Porto | Portugal
38
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
New measurement technique for surface tension at high-temperature/high-pressure fluid phase equilibrium
Yohei Kayukawa, Masato Umehara and Katsuyuki Tanaka 3 – P31
A new electrolyte model for inhibited hydrate phase equilibria predictions
Muhammad N. Khan, Hao Qin, Pramod Warrier, Cor J. Peters and Carolyn A. Koh 3 – P32
Computational platform to design crystal growth inhibitors for zeolites
R. John Clark, Jeremy C. Palmer and Jeffrey D. Rimer 3 – P33
Hydration structure and dynamics of poly(2-methacryloyloxyethyl phosphorylcholine)
Christoph Klein, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings 3 – P34
A pure prediction method for binary VLE established using experimental data of 5000 binaries
Satoru Kato 3 – P35
Liquid-liquid equilibria in ethyl propanoate+heptane+[pyridinium-derived][F4B] ionic liquids. experimental results and modeling
Luis Fernández, Juan Ortega and Raul Rios 3 – P36
Polymer-salt ATPS: phase diagrams and modeling
Marlen González-Amado, Eva Rodil, Alberto Arce, Ana Soto and Oscar Rodríguez 3 – P37
Switching solution properties using photochromic ionic liquids
Mário R.C. Soromenho, Filipa Siopa, José N. Canongia Lopes, Luís P. N. Rebelo, Carlos A. M. Afonso and José M. S. S. Esperança
3 – P38
Adsorption behavior of metal precursors on mesoporous silica in supercritical carbon dioxide
Ikuo Ushiki, Naoto Takahashi, Masaki Ota, Yoshiyuki Sato, Richard L. Smith Jr. and Hiroshi Inomata
3 – P39
Theoretical analysis of ePC-SAFT equation of state for predicting infinite dilution partition coefficients in supercritical CO2 – ionic liquid biphasic systems
Yuya Hiraga, Yoshiyuki Sato and Richard L. Smith, Jr. 3 – P40
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
39
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
Multicriteria screening approach for solvent selection and design for CO2 capture
Maria Teresa Mota-Martinez, Jason P. Hallett and Niall Mac Dowell 3 – P41
Spontaneous multilayering in Langmuir films of ionic liquids at the air-water interface
Eduardo J. M. Filipe, Nathalie Bonatout, Pedro Morgado, Miguel Teixeira, Karina Shimizu, Michel Goldmann and José Nuno Canongia Lopes
3 – P42
Vapor pressure and liquid density of fluorinated alcohols: experimental, simulation and GC-SAFT-VR predictions
Gonçalo M. C. Silva, Pedro Morgado, Jessica D. Haley, Víctor Manuel Trejos Montoya, Clare McCabe, Luís F. G. Martins and Eduardo J. M. Filipe
3 – P43
Rheological properties of mixtures involving ionic liquids and molecular solvents
Luís F. G. Martins, Bruno M. S. Faria, Pedro Morgado and Eduardo J. M. Filipe 3 – P44
Solubility of water in alkanes, perfluoroalkanes and perfluoroalkylalkanes: experimental results, SAFT modeling and molecular dynamics simulations
Pedro Morgado, Pedro Duarte, Gaurav Das, Amparo Galindo, Clare McCabe and Eduardo J. M. Filipe
3 – P45
Flower pollination algorithm for LLE data modeling in food systems
Abdelkrim Merzougui and Adrián Bonilla-Petriciolet 3 – P46
Lubrication behavior of water molecules confined in TiO2 nano-slits: molecular dynamics study
Yudan Zhu, Yumeng Zhang, Mingjie Wei, Luzheng Zhang, Yijun Shi, Xiaohua Lu and Linghong Lu
3 – P47
Lactic acid recovery from amine extractants using temperature swing
Marek Blahusiak, Dion Smink and Boelo Schuur 3 – P48
Modeling of asphaltene onset precipitation conditions using the
cubic-plus-association equation of state
Alay Arya, Nicolas von Solms and Georgios Kontogeorgis
3 – P49
May 22-26 | Porto | Portugal
40
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
Understanding heterogeneous gas hydrate nucleation using molecular simulations
Ryan DeFever and Sapna Sarupria 3 – P50
A novel computer-aided model-based tool for chemical product design
Sawitree Kalakul, Rehan Hussain, Nimir Elbashir and Rafiqul Gani 3 – P51
Predictive models for amphiphilic properties of sugar-based surfactants
Théophile Gaudin, Guillaume Fayet, Patricia Rotureau and Isabelle Pezron 3 – P52
Coarse-grained force fields for oligomers and polymers using SAFT-γ Mie
Jos Tasche and Mark R. Wilson 3 – P53
Process design to obtain copper sulfate crystals using solid–liquid equilibrium of copper sulfate – sulfuric acid – seawater
María E. Taboada, Francisca J. Justel, Yecid P. Jiménez and Teófilo Graber 3 – P54
Application of regular solutions to predict water activity and applications for freezing point
Marina Dupas-Langlet 3 – P55
Evidence of structure-function relation for anti-agglomerants at the hydrate-hydrocarbon interface
Tai Bui, Anh Phan, Alberto Striolo, Pushkala Krishnamurthy and Erick Acosta 3 – P56
Saturating narrow pores with water enhances the selectivity of membrane separations
Anh Phan and Alberto Striolo 3 – P57
Phase equilibria involving carbon dioxide, reactants and products of an aldol reaction
Técio Santos Bastos, Rafael Cassaro, Reinaldo C. Bazito, Cláudio Dariva, Gustavo Borges, Silvia Maria Egues Dariva and Elton Franceschi
3 – P58
Viscoeslatic properties of crude oil emulsions in the presence of IL
Douglas Alves, Everton Lourenço, Elton Franceschi, Gustavo Borges and Claudio Dariva3 – P59
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
41
Wednesday Lunchtime – May, 25
12:30 – 15:00
Poster Sessions Foyer Room
NH3 absorption in Brønsted acidic imidazolium-based ionic liquids
Takashi Makino and Mitsuhiro Kanakubo 3 – P60
Water on TiO2 nanotubes: a molecular dynamics simulation
Wei Cao, Linghong Lu, Liangliang Huang and Xiaohua Lu 3 – P61
Modeling and simulation of CO2 capture from biogas using aqueous choline chloride/urea
Chunyan Ma, Chang Liu, Yujiao Xie, Xiaoyan Ji and Xiaohua Lu 3 – P62
A data processing method for measurement of diffusion coefficient by digital holographic interferometry
Shi Zhang, Ying Zhang, Sanguo Peng and Maogang He 3 – P63
Bubble nucleation in industrial fluids: A case study combining molecular simulations and equations of state + density gradient theory
Kai Langenbach, Stephan Werth, Manfred Heilig, Gerd Haderlein, Martin Horsch and Hans Hasse
3 – P64
Micelle formation and micro-structure of ionic liquids in aqueous solutions
Xiaomin Liu, Feng Huo and Suojiang Zhang 3 – P65
Bubble pressure measurement and prediction for n-alkane + aromatic and naphthenic hydrocarbon binary mixtures
Qingchen Liu, Sourabh Ahitan, Marco Satyro and John M. Shaw 3 – P66
Phase diagram and saturated phase property measurement and simulation for peace river bitumen + propane mixtures
Yoann Dini, Marco Satyro and John M. Shaw 3 – P67
Generation and thermodynamic modelling of vapour-liquid equilibrium data for aroma compounds in hydroalcoholic mixtures – application to the simulation of spirits distillation units
Cristian Puentes, Martine Esteban-Decloux and Patrice Paricaud
3 – P68
May 22-26 | Porto | Portugal
42
JonhM.PrausnitzAward (CostaVerde)Chairs:AthanassiosZ.PanagiotopoulosandPeterT.Cummings
WednesdayARernoon–May,25
InvitedLecture8 (CostaVerde)Chair:JoanBrennecke
Workshop1:ApplicaWonsofSAFT-typemodels (CostaVerde)Chair:GabrieleSadowski
15:00
15:45
16:30
17:00
18:40
15:45
Mul5scalemolecularsimula5onsofpolymermatrixnanocompositesDorosN.Theodorou PA
Anintroduc5ontoSAFTandapplica5onsintheenergyindustryWalterChapman WSAFT-1
Insightsintotheadsorp5onandphasebehaviouroffluidsinmicro-mesoporousadsorbentswithhierarchicalporestructure:towardsanadvancedporestructuralcharacteriza5onMa.hiasThommes IL8
IntegratedmolecularandprocessdesignwiththeSAFTplaformGeorgeJackson WSAFT-2
Applica5onofPC-SAFTtopharmaceu5calsystemsGabrieleSadowski WSAFT-3
Predic5nginterfacialproper5esandtransportproper5esusingSAFTequa5onsofstateJoachimGross WSAFT-4
PaneldiscussionandconcludingremarksGabrieleSadowski
29
Wednesday Afternoon – May, 25
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
43
Wednesday afternoon– May, 25
Coarsegrainedforcefielddevelopment:applica5onswithinthecorrespondingstatesframeworkGuillaumeGalliero WFF-3
WednesdayARernoon–May,25
Workshop2:ForcefieldsforproperWesandphaseequilibriaforproductandprocessdesignChair:IoannisG.Economou (NovaIorque)
Workshop3:Industry:ResearchandInnovaWon (Roma)Chair:JoãoFugas
17:00
18:40
17:00
18:40
Threeworkedexamplesfordevelopingforcefields:water,hydratesandNaClsolu5onsCarlosVega WFF-2
GalpEnergiaDirectorCarlosMarCnsAndrade WR&D-1
Transferablepoten5alsforphaseequilibria:development,valida5on,verifica5on,anduncertaintyJ.IljaSiepmann WFF-1
SolvayR&IprocessengineerMathiasBrehelin WR&D-2
PerstorpVicePresidentProcessInnova5onOlegPajalic WR&D-3
CEFIC,Execu5veDirectorResearchandInnova5onPierreBarthélemy WR&D-4
PaneldiscussionandconcludingremarksJoãoFugas
30
PaneldiscussionandconcludingremarksIoannisG.Economou
Polarizableforcefieldsforpropertypredic5onofCO2–brinemixturesrelatedtoCCSandEORprocessesIoannisG.Economou WFF-4
May 22-26 | Porto | Portugal
44
Thursday Morning – May, 26
InvitedLecture10 (CostaVerde)Chairs:WalterChapmanandJohnShaw
ThursdayMorning–May,26
InvitedLecture9 (CostaVerde)Chairs:WalterChapmanandJohnShaw
OralSession9:PhaseEquilibria2 (CostaVerde)Chairs:AnaSotoandErichHendriks
8:30
9:15
10:00
12:00
10:30
11:00
12:30
9:15
11:30
SAFTasatoolforphaseequilibriacalcula5onsandprocessdesign:advancesandremainingchallengesLourdesVega IL10
Modelingofphaseequilibriaforaqueous-organicelectrolytesystemsSunHyungKim,AmataAnantpinijwatna,JeongWonKangandRafiqulGani O9-1
Reop5miza5onofCOSMO-SACparametersforvapor-liquidequilibriumusingcri5callyevaluateddataEugenePaulechka,VladimirDiky,AndreiKazakov,MichaelFrenkelandKennethKroenlein O9-2
AnewmodelforwaterinGC-PPC-SAFTandsubsequentmodelingofLLE,VLE,VLLEofwatermixtureswithhydrocarbonsandoxygenatesSaifuddinAhmed,NicolasFerrandoandJean-CharlesdeHempCnne O9-3
Experimentalmeasurementsandpredic5onsoftheproper5esofrefrigerantfluidsusingab-ini5o,SAFT-VRMieandCOSMOcalcula5onsJ.Glorian,J.El.Abbadi,J.Janecek,P.Paricaud,L.Catoire,J.Deschamps,C.Houriez,C.Coquelet,O.Baudouin,A.Baba-AhmedandG.Fuchs O9-4
Proper5esandphaseequilibria–examplesfromindustrialapplica5onsRalfDohrn IL9
OralSession10:Surfaces,InterfacesandConfinement2 (NovaIorque)Chairs:Chau-ChyunChenandIsabelM.Marrucho
12:00
10:30
11:00
12:30
11:30
Modelingofconfinedfluidsviamolecularsimula5onandequa5onofstateGabrielD.Barbosa,LeonardoTravalloni,FredericoW.TavaresandMarceloCasWer O10-1
Op5maldesignofthecohesiveparameterincubicequa5onsofstateRomainPrivat,SilviaLasala,YohannLeGuennecandJean-NoëlJaubert O10-2
Waterconfinedinnanopores;thestacking-disorderedicestructuresKamilaDomina,KwongYChanb,MałgorzataŚliwinska-Bartkowiaka,YunLongcandKeithE.GubbinsO10-3
Mixturesofhydrogenatedandfluorinatedchains:thermodynamics,spectroscopyandsimula5onAnaRosaGarcia,PedroMorgado,MiguelTeixeira,LuísF.G.MarWns,LauraIlharcoandEduardoJ.M.Filipe O10-4
31
ClosingSession (CostaVerde)EugéniaA.MacedoandJoséN.CanongiaLopes
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
45
NOTES
May 22-26 | Porto | Portugal
46
NOTES
PPEPPD 201614th International Conference on Properties andPhase Equilibria for Product and Process DesignMay 22-26 | Porto | Portugal
47
NOTES
May 22-26 | Porto | Portugal
48
Maria Eugénia Rebello de A. Macedo
Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto
E-mail: [email protected] | Tel: +351 225 081 653
José Nuno Canongia Lopes
Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa
E-mail: [email protected] | Tel: +351 218 419 261
https://paginas.fe.up.pt/~ppeppd2016/PPEPPD/Home.html