PROGRAM 14th International Conference on Properties and ...ppeppd2016/PPEPPD/Program_files/Program... · PROGRAM 14th International Conference on Properties and Phase Equilibria for

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


5

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


7

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


9

Grand Sponsors

Sponsors

SPONSORS


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.


11

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.


12

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


13

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.


14

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.


15

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


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


17

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


18


12:30 – 15:00


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


19


12:30 – 15:00


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


20


12:30 – 15:00


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


21


12:30 – 15:00


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


22


12:30 – 15:00


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


23


12:30 – 15:00


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


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


25

Tuesday Morning – May, 24

InvitedLecture5 (CostaVerde)Chairs:IoannisEconomouandGeorgeJackson

TuesdayMorning–May,24


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





8:30

9:15

10:00

12:00

10:30

11:00

12:30

9:15

11:30








12:00

10:30

11:00

12:30

11:30





15





8:30

9:15

10:00

12:00

10:30

11:00

12:30

9:15

11:30








12:00

10:30

11:00

12:30

11:30





15





8:30

9:15

10:00

12:00

10:30

11:00

12:30

9:15

11:30








12:00

10:30

11:00

12:30

11:30





15


26

Tuesday Lunchtime – May, 24

12:30 – 15:00


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


27


12:30 – 15:00


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


28


12:30 – 15:00


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


29


12:30 – 15:00


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


30


12:30 – 15:00


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


31


12:30 – 15:00


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


32


12:30 – 15:00


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


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


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


35

Wednesday Lunchtime – May, 25

12:30 – 15:00


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


36


12:30 – 15:00


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


37


12:30 – 15:00


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


12:30 – 15:00


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


38


12:30 – 15:00


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


39


12:30 – 15:00


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


40


12:30 – 15:00


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


41


12:30 – 15:00


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


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


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


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


45

NOTES


46

NOTES


47

NOTES


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

Documents

PROGRAM 14th International Conference on Properties and ...ppeppd2016/PPEPPD/Program_files/Program... · PROGRAM 14th International Conference on Properties and Phase Equilibria for