Courriel Impression

2016 Research activities

Direct access to :  Hydrogenation
 Multifunctional oxygenates
 Algorithmic work

Three papers originate from the PhD work of Kim TRINH have been published. They are related to hydrogen solubility in oil and biooil. An extension of GC-PPC-SAFT has been proposed with a specific contribution term to the non-additivity of segment diameters.

On the solubility data and consistency analysis of hydrogen in oxygenated compounds:
Trinh, Thi-Kim-Hoang; Hemptinne, Jean-Charles de; Lugo, Rafael; Ferrando, Nicolas; Passarello, Jean-Philippe (2016) Hydrogen Solubility in Hydrocarbon and Oxygenated Organic Compounds. J. Chem. Eng. Data, vol. 61, n° 1, p. 19–34. DOI: 10.1021/acs.jced.5b00119  


On a new modeling approach for non-additive perturbation potential:
Trinh, Thi-Kim-Hoang; Passarello, Jean-Philippe; Hemptinne, Jean-Charles de; Lugo, Rafael; Lachet, Veronique (2016) 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. In : The Journal of Chemical Physics, vol. 144, n° 12.Article-2
On the application of the new approach to GC-PPC-SAFT:
Trinh, Thi-Kim-Hoang; Passarello, Jean-Philippe; Hemptinne, Jean-Charles de; Lugo, Rafael (2016) Use of a non additive GC-PPC-SAFT equation of state to model hydrogen solubility in oxygenated organic compounds. Fluid Phase Equilibria, vol. 429, p. 177–195.Article-2

The predictive character of the GC-PPC-SAFT for oxygenated compounds have been evaluated in the following article.
Pereira, C. G.; Ferrando, N.; Lugo, R.; Mougin, P.; Hemptinne, J. C. de (2016) Predictive evaluation of phase equilibria in biofuel systems using molecular thermodynamic models. In : The Journal of Supercritical Fluids, vol. 118, p. 64–78.Article-4

A new topic has been also examined with the modelling of electrolytes. The objective of the PhD by Saifudin Ahmed, sponsored by ProSim and with the collaboration of Dr J-P Simonin and Dr. O. Bernard at Paris 6 university aims at extending the GC-PPC-SAFT approach to the description of mixed solvent electrolytes.As a first step, the parameterization of pure water was revisited with an improved representation of water properties, including binary systems with a large number of organic compounds:

Ahmed, Saifuddin; Ferrando, Nicolas; de Hemptinne, Jean-Charles; Simonin, Jean-Pierre; Bernard, Olivier; Baudouin, Olivier (2016) A New PC-SAFT Model for Pure Water, Water–Hydrocarbons, and Water–Oxygenates Systems and Subsequent Modeling of VLE, VLLE, and LLE. J. Chem. Eng. Data, vol. 61, n° 12, p. 4178–4190. 

Multifunctional oxygenates

The PhD by Mona Jaber entered its second year. A collaboration with Prof. Dr Joachim Gross was initiated to evaluate the interest of using a heterosegmented approach for the SAFT equation of state, in order to make it possible to describe complex shapes.  

Algorithmic work 

Calculation speed of GC-PPC-SAFT 

One of the bottlenecks that hinders a generalized use of the GC-PPC-SAFT model is its lower computer speed.  Several proposals have been made in the framework of the IFPEN Carnot thermodynamic toolbox in order to improve this. A global efficiency gain of 80% could be achieved.
Efficiency evaluation of flash calculations 
An internship from a master student from the “Catalyse & Procédés” program work was performed on the topic of the evaluation of various optimization tools using the Carnot in-house thermodynamic toolbox. Another in-house software called ‘HubOpt’, designed for mathematical optimization, was therefore used and challenged.

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