Courriel Impression

2015 Research activities

Direct access to :  Poorly characterized system
 Hydrotreatment of oxygenates
 Exchange program with Dr. I. Sedov, (the Federal University of Kazan)
 Interfacial properties
 Electrolyte systems
 Multifunctional systems
 REACH paper

In addition to the usual ,phase equilibrium systems, in 2015 two new topics have come in the scope of the chair, with a PhD on electrolyte systems and an exchange professor working on the computation of interfacial properties.

Poorly characterized systems 
In order to pursue the work on the characterization scheme initiated by T.B. Nguyen (thesis report in 2013), and experimental work was performed by an internship student (from the master Catalyse & Procédé)[1] in order to evaluate the capacity to measure dielectric constants in mixtures of oxygenated compounds. An example of the results is shown in the figure below.Figure2

Figure: Comparison between experimental results of dielectric constant and literature values, for the THF + water mixture, at 25°C

[1] HO Thi Nguyet Anh, MINGANT, Remy, de HEMPTINNE, JC, TRELA-BAUDOT, E.; PASQUIER, D. Caractérisation des fluides biosourcés par spectroscopie d’impédance électrochimique, Rapport IFPEN 65649, Sep 2015

Hydrotreatment of oxygenates
One of the major challenges for the production of a stable fluid from bio-oils is often solved using the well-known hydrotreatment process. This implies that the phase equilibrium of hydrogen as well as all reaction products (CO, CO2, H2O) with the oxygenated solvents be well-known. This is the topic of the thesis work by Hoang-Kim TRINH.
The thesis was defended on September 25 with the following Committee members: Jean-Philippe Passarello (Université Paris 13), Joachim Gross (Stuttgart University), Patrice Paricaud (ENSTA), Erich Müller (Imperial College), Dominique Vrel (Université Paris 13) and Jean-Charles de Hemptinne (IFP Energies nouvelles).

Two papers on this work are now published: 

The first paper proposes a consistency analysis of all hydrogen solubility data found in the literature.
Trinh, T.K.H.; de Hemptinne, J-C; Lugo, R.; Ferrando, N.; Passarello, J-P: “Hydrogen solubility in hydrocarbon and oxygenated organic coumpounds”, 2016; J. Chem Eng. Data; vol 61(1) pp 19-34
One interesting finding was the reduction of a large number of data on a single plot, for several compounds of a same family (n-alkanes): 

The second paper proposes an innovative perturbation theory on non-additive chains of square wells:

Trinh, T.H.; Passarello, J-P; de Hemptinne, J-C; Lugo, R.; Lachet, V. “A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation”, 2016 J. Chem Phys, 144 p 124902)

The last paper that is in writing will apply the theory to the GC-PPC-SAFT approach so that hydrogen solubility in oxygenated solvents can be modeled in a predictive way.

Exchange program with Dr. I. Sedov, from the Federal University of Kazan
The topic focused on the understanding of hydrogen bonding in systems containing water. Dr Sedov has developed an approach for computing Gibbs energies of hydrogen bonding, which may be of great use for parameterizing the SAFT models for complex chemicals and mixtures. His contribution will be published in a common paper.

Interfacial properties
Dr D. Zabala-Reyes, a professor from the university of Carabobo (Venezuela) has performed a one year visit at IFPEN for implementing the Interfacial Gradient Theory in the thermodynamic modeling tool of the department. It is now capable of reproducing the density profile and interfacial tension of various pure compounds and mixtures.
The visit of Prof Gross (Stuttgart
University) have made it possible to propose a lecture on the upcoming theory of molecular density functionals that make it possible to compute and visualize interfacial properties as well as properties of confined fluids. The possibilities of this methodology will be further investigated in the future.

Electrolyte systems
A new thesis has started in March 2015 with Saiffudin AHMED on the topic “Study of Liquid-Liquid Equilibrium of Electrolytes by an Equation of State”. This work is co-sponsored by ProSim and performed in collaboration with Dr J-P Simonin and Dr. O. Bernard (Université Paris 6).
A new parameterization of water was achieved during the initial period, which improves the density calculations of water and some liquid-liquid mutual solubilities.

Multifunctional systems

A new thesis has started in November 2015 with Mona JABER on the topic “Extension of the predictive equation of state GC-PPC-SAFT to multifunctional molecules”. The need for this work was clearly established from the outcomes of the work of Dr Camilla Gambini Pereira that showed the limitation of the model for polyfonctional systems, and the work by D. N. Ferrando (Ferrando 2014) on glucose. [2] 

REACH paper
The european REACH directive has made it necessary to evaluate whether computational tools are able to provide quality data to help the industry in selecting proper chemicals. The Tuck foundation Chair has contributed to a paper in the well-cited “Chemicals Review” journal responding to that need:
Nieto et al. : “A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes “ 2016, Chem. Rev. 115 (24) pp 13093-13164

[2]  Ferrando: « Etude thermodynamique du mélange eau + acide acétique + furfural + guaiacol + glucose » avec le modèle GC-PPC-SAFT » Ref R0740R-NF/bd-14/241; 30/10/2014


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