Representation of oxygenated fluids associated with biomass valorization: descriptor definition

 Tanh Binh NGUYEN thesis defense, november 26, 2013 "Représentation des charges oxygénées associées à la valorisation de la biomasse: définition de descripteurs"
Publications :

• "GC-PPC-SAFT Equation of State for VLE and LLE of Hydrocarbons and Oxygenated Compounds. Sensitivity Analysis", 2013, Ind. Eng. Chem. Res, Vol 52, p7014-7029
• In 2014, the work related to mutual solubilities of water and various oxygenated compounds was published:

Nguyen, T.B.; de Hemptinne, JC; Creton, B.; Kontogeorgis, G; Improving GC-PPC-SAFT equation of state for LLE of hydrocarbons and oxygenated compounds with water; 2014; Fluid Phase Equilibria; Vol 372, p 113-125.

One of the most remarkable result of this work is the quality of the predictive representation of octanol-water partition coefficients, as shown below:

• Characterization scheme for property prediction of fluids originating from biomass: Nguyen, T.B.; de Hemptinne, JC; Creton, B.; Kontogeorgis, G: “Characterization scheme for property prediction of fluid fractions originating from biomass”,  2015, Energy & Fuels, vol 29 (11) p7230-7241

In this last work, it is proposed to use five well-defined and measurable properties in order to determine a molecular surrogate molecule that can be used for thermodynamic computations. The five properties are density, molecular weight, viscosity, refractive index and dielectric constant. The reconstruction procedure is summarized in this sketch.  

 Post-Doc of Dr. Dong Nguyen-Huynh on "Thermodynamic modelling of symmetric and asymmetric mixtures of oxygenated and/or aromatic compounds using GC-PPC-SAFT"

• "Extension of polar GC-SAFT to systems containing some oxygenated compounds: Application to ethers, aldehydes and ketones"
• "Modeling Liquid–Liquid and Liquid–Vapor Equilibria of Binary Systems Containing Water with an Alkane, an Aromatic Hydrocarbon, an Alcohol or a Gas (Methane, Ethane, CO₂ or H₂S), Using Group Contribution Polar Perturbed-Chain Statistical Associating Fluid Theory"
• Simultaneous Liquid-Liquid and Vapor-Liquid equilibria predictions of selected oxygenated aromatic molecules in mixtures with alkanes, alcohols, water, using the polar GC-PC-SAFT
• Simultaneous modeling of VLE, LLE and VLLE of CO₂ and 1,2,3 and 4 alcohols containing mixtures using GC-PPC-SAFT
• L. Grandjean, J-C de Hemptinne, R. Lugo : « Application of GC-PPC-SAFT EoS to ammonia and its mixtures” 2014, Fluid Phase Eq. 15, p159-172 

  Apprenticeship of L. Grandjean on GC-PPC-SAFT extensions for industrial applications

 The quality of the model for representing both vapour liquid and liquid-liquid equilibria is illustrated in the figure below:

VLE for ammonia + n-butane at (♢) 273.15 K and (□) 323.15 K. Symbols represent experimental data, solid lines are GC-PPC-SAFT VLE predictions, dotted lines are GC-PPC-SAFT LLE predictions. All k_ij = 0.

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