Hydrogenation
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.
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.

Biofuels
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.

Electrolytes
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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