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ENSTA ParisTech
Unité Chimie et Procédés
828 boulevard des Maréchaux
91 762 Palaiseau Cedex
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Teaching

Main fields: Thermodynamics, Chemical Engineering, Energy Efficiency, Process Simulations (aspen, prosim, unisim, chemcad, ...). Hydrogen Network.

Courses and Training in Process Simulation: Aspen plus, Aspen Hysys, Prosim, Unisim Design.

Publications, book chapters, conferences

Publications (updated on July 2018)

  1. C. Puentes, X. Joulia, P. Paricaud, P. Giampaoli, V. Athès, M. Esteban-Decloux, Vapor–Liquid Equilibrium of Ethyl Lactate Highly Diluted in Ethanol–Water Mixtures at 101.3 kPa. Experimental Measurements and Thermodynamic Modeling Using Semiempirical Models, J. Chem. Eng. Data, 63,365-379 (2018).
  2. J. Janecek, O. Said-Aizpuru, P. Paricaud, Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential, 13, 4482-4491 (2017).
  3. A. Demenay, J. Glorian, P. Paricaud, L. Catoire, Predictions of the ideal gas properties of refrigerant molecules, 79, 207-216 (2017).
  4. A. G. Perez, C. Coquelet, P. Paricaud, A. Chapoy, Comparative study of vapour-liquid equilibrium and density modelling of mixtures related to carbon capture and storage with the SRK, PR, PC-SAFT and SAFT-VR Mie equations of state for industrial uses, Fluid Phase Equilib, 440, 19-35 (2017).
  5. J. Janecek, P. Paricaud, A new optimization method for the determination of classical force fields. Application to the united atom force field of short alkanes, Fluid Phase Equilib., 429, 27-36 (2016).
  6. A. G. Perez,A. Valtz, C. Coquelet, P. Paricaud, A. Chapoy, Experimental and modelling study of the densities of the hydrogen sulphide+ methane mixtures at 253, 273 and 293 K and pressures up to 30 MPa, Fluid Phase Equilib, 427, 371-383 (2016).
  7. H. Madani, A. Valtz, F. Zhang, J. El Abbadi, C. Houriez, P. Paricaud, C. Coquelet, Isothermal vapor–liquid equilibrium data for the trifluoromethane (R23)+ 2, 3, 3, 3-tetrafluoroprop-1-ene (R1234yf) system at temperatures from 254 to 348 K, Fluid Phase Equilib., 415, 158-165 (2016).
  8. P. Babu, P. Paricaud, P. Linga, Experimental measurements and modeling of the dissociation conditions of semiclathrate hydrates of tetrabutyl ammonium nitrate and carbon dioxide, Fluid Phase Equilib., 413, 80-85 (2016).
  9. J. Deschamps, P. Paricaud, L. Catoire, La Filière Hydrogène, Industrie & Technologies, 57, 982-983 (2015).
  10. A. Fukumoto, L. P. Sales Silva, D. Dalmazzone, P. Paricaud , W. Fürst, « Modeling of the dissociation conditions of H2 + CO2 semiclathrate hydrate formed with TBAB, TBAC, TBAF, TBPB, and TBNO3 salts. Application to CO2 capture from syngas », Int. J. Hydrogen Energy, in press (2015).
  11. J. Janecek, P. Paricaud, M. Dicko, C. Coquelet, « A generalized Kiselev crossover approach applied to Soave–Redlich–Kwong equation of state », Fluid Phase Equilibr., 401, 16-26 (2015).
  12. A. Fukumoto, D. Dalmazzone, P. Paricaud , W. Fürst, « Experimental Measurements and Modeling of the Dissociation Conditions of Tetrabutylammonium Chloride Semiclathrate Hydrates in the Presence of Hydrogen », J. Chem. Eng. Data, 60, 343-350 (2015).
  13. P. Paricaud, Extension of the BMCSL equation of state for hard spheres to the metastable disordered region: Application to the SAFT approach, J. Chem. Phys., 143, 044507 (2015).
  14. A. Fukumoto, P. Paricaud, D. Dalmazzone, W. Bouchafaa, T.T.S. Ho, W. Fürst, « Modeling the Dissociation Conditions of Carbon Dioxide plus TBAB, TBAC, TBAF, and TBPB Semiclathrate Hydrates », J. Chem. Eng. Data, 59, 3193-3204 (2014).
  15. Janecek, P. Paricaud, « Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach », J. Chem Phys., 139, 174502 (2013).
  16. J. Janecek, P. Paricaud, « Influence of Cyclic Dimer Formation on the Phase Behavior of Carboxylic Acids. II Cross associating Systems », J. Phys. Chem. B., 117, 9430-9438 (2013).
  17. M. Nala, E. Auger, I. Gedik, N. Ferrando, M. Dicko, P. Paricaud, F. Volle, J. P. Passarello, J.-C. de Hemptinne, P. Tobaly, P. Stringari, C. Coquelet, D. Ramjugernath, P. Naidoo, R. Lugo, « Vapour Liquid Equilibrium (VLE) for the Systems Furan + n-Hexane and Furan + Toluene. Measurements, data treatment and modelling using molecular models », Fluid. Phase. Equilib., 337, 234-245 (2013).
  18. E. El Ahmar, A. Valtz, P. Paricaud, C. Coquelet, L. Abbas, W. Rached, « Vapour-liquid equilibrium of binary systems containing entafluorochemicals from 363 to 413 K : Measurement and modelling with Peng-Robinson and three SAFT-like equations of states », Int. J. Refrig., 35, 2297-2310 (2013).
  19. J. Janecek, P. Paricaud, « Influence of cyclic dimer formation on the phase behavior of carboxylic acids », J. Phys. Chem. B., 116, 7874-7882 (2012).
  20. J. L. Li, P. Paricaud, « Application of the Conduct-like Screening Models for Real Solvent and Segment Activity Coefficient for the Predictions of Partition Coefficients and Vapor-Liquid and Liquid-Liquid Equilibria of Bio-oil-Related Mixtures », Energy & Fuels, 26, 3756-3768 (2012).
  21. J. Li, C. He, C. Peng, H. Liu, Y. Hu, P. Paricaud, « Modeling of the thermodynamic properties of aqueous ionic liquid solutions with an equation of state for square well chain fluid with variable range », Ind. Eng. Chem. Res., 50, 7027- 7040 (2011).
  22. D. Fan, J. Li, J. Shi, C. Peng, H. Liu, Y. Hu, P. Paricaud, « Vapor-Liquid Equilibria in the n-Propyl Acetate + Acetic Acid Binary System from 323.15 to 353.15K : Measurement with a Static Method and Modeling with NRTL, Wilson, UNIQUAC and COSMO-SAC », J. Chem. Eng. Data, 56, 1323-1329 (2011).
  23. P. Paricaud, « Modeling of the Dissociation Conditions of Salt Hydrates and Gas Semiclathrate Hydrates. Application to Lithium Bromide, Hydrogen Iodide, and Tetra-n-butylammonium Bromide + Carbon Dioxide Systems », J. Phys. Chem. B, 115, 288-299 (2011).
  24. P. Paricaud, L. Tazi, J.M. Borgard, « Modeling the phase equilibria of the HIx mixture using the SAFT-VRE equation of state: binary systems », Int. J. Hydrogen Energy, 35, 978-991 (2010) pdf-preprint
  25. X. Courtial, C.-B Soo, C. Coquelet, P. Paricaud, D. Ramjugernath and D. Richon, « Vapor-liquid equilibrium in the n-butane + methanol system, measurement and modeling from 323.2 to 443.2 K », Fluid Phase Equilibr., 277, 152-161 (2009).
  26. P. Paricaud, « Phase equilibria in polydisperse nonadditive hard-sphere systems », Phys. Rev. E., 78, 021202 (2008). pdf-preprint
  27. V. Athès, P. Paricaud, M. Ellaite, I. Souchon, W. Fürst, « Vapour-liquid equilibria of aroma compounds in hydroalcoholic solutions : Measurements with a recirculation method and modelling with the NRTL and COSMO-SAC approaches », Fluid Phase Equilib., 265, 139-154 (2008).
  28. P. Paricaud, A. Galindo, G. Jackson, « Examining the effect of chain length polydispersity on the phase behavior of polymer solutions with the statistical associating fluid theory (Wertheim TPT1) using discrete and continuous distributions », J. Chem. Phys., 127, 154906 (2007).
  29. J. L. Rivera, F. W. Starr, P. Paricaud, and P. T. Cummings, « Polarizable contributions to the surface tension of liquid water », J. Chem. Phys., 125, 094712 (2006).
  30. A.J. Haslam, N. von Solms, C. S. Adjiman, A. Galindo, G. Jackson, P. Paricaud, M. L. Michelsen, G.. M.. Kontogeorgis, « Predicting enhanced absorption of light gases in polyethylene using simplified PC-SAFT and SAFT-VR », Fluid Phase Equilib., 243, 74 (2006).
  31. P. Paricaud, « A General Perturbation Approach for Equation of State Development: Applications to Simple Fluids, Ab initio Potentials and Fullerenes », J. Chem. Phys., 124, 154505 (2006). Additional material (GEMC simulation data).
  32. P. Paricaud, M. Predota, A. A. Chialvo, P. T. Cummings, « From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model », J. Chem. Phys., 122, 244511 (2005).
  33. A. Valtz, A. Chapoy, C. Coquelet, P. Paricaud, D. Richon, « Vapour-liquid equilibria in the carbon dioxide-water system, measurement and modelling from 278.2 to 318.2K », Fluid Phase Equilibria, 226, 333 (2004).
  34. P. Paricaud, S. Varga, P. T. Cummings, G. Jackson, « Effect of polymer chain-length polydispersity on the phase behavior of model athermal mixtures of colloids and flexible self-excluding polymers », Chem. Phys. Lett., 398, 489 (2004).
  35. P. Paricaud, A. Galindo, G. Jackson, « Modeling the Cloud Curves and the Solubility of Gases in Amorphous and Semicrystalline Polyethylene with the SAFT-VR Approach and Flory Theory of Crystallization », Ind. Eng. Chem. Res., 43, 6871 (2004).
  36. P. Paricaud, A. Galindo, G. Jackson, « Understanding liquid-liquid immiscibility and LCST behaviour in polymer solutions with a Wertheim TPT1 description », Mol. Phys., 101, 2575 (2003).
  37. B. H. Patel, P. Paricaud, A. Galindo, and G. C. Maitland, « Prediction of the salting out effect of strong electrolytes on water + oil systems », Ind. Eng. Chem. Res., 42, 3809 (2003).
  38. P. Paricaud, S. Varga, and G. Jackson, « Study of the demixing transition in model athermal mixtures of colloids and flexible self-excluding polymers using the thermodynamic perturbation theory of Wertheim », J. Chem. Phys,.118, 8525 (2003).
  39. P. Paricaud, A. Galindo, and G. Jackson, « Recent advances in the use of the SAFT approach in describing electrolytes, interfaces, liquid crystals and polymers », Fluid Phase Equilibria, 194, 87 (2002).
  40. J.N. Jaubert, R. Solimando, P. Paricaud, and A. Barreau, « Use of distribution functions: A useful tool to calculate the properties of condensate gases », Ind. Eng. Chem. Res., 39, 5029 (2000).

Book Chapters

  1. P. Paricaud, Thermodynamic Modeling of Solid–Fluid Equilibria: From Pure Solid Phases to Gas Semiclathrate Hydrates, in "Gas Hydrates 1: Fundamentals, Characterization and Modeling", John Wiley & Sons, Inc. (2017).
  2. Y. Coulier, E. Ahmar, J.-Y. Coxam, E. Provost, D. Dalmazzone, P. Paricaud, C. Coquelet, K. Ballerat-Busserolles, New Amine Based Solvents for Acid Gas Removal, in "Carbon dioxide capture and acid gas injection", Wiley (2016).
  3. M. Dicko, C. B. Soo, C ; Coquelet, P. Paricaud, “Etude et détermination des points critiques : mesures expérimentales et modélisation“, in Récents Progrès en Génie des Procédés - Numéro 98, ISBN 2-910239-72-1, Ed. SFGP, Paris, France (2007).

Conferences

  1. D. C. Mielczarek, C. Nait Saidi, P. Paricaud, L. Catoire, Precdictions of gas phase thermochemical properties from ab initio calculation. Applications to bio-oil compounds. ICONBM 2018, Bologne, Poster.
  2. P. Paricaud, « Prédictions des propriétés thermodynamiques des fluides frigorigènes de
    nouvelle génération », colloque SFGP « fluides de travail », oral prasentation, Paris, Mars 2017.
  3. A. G. Pérez, P. Paricaud, A. Chapoy, C. Coquelet. Vapour-liquid equilibria and density modelling of CO2-rich systems with PC-SAFT and SAFT-VR Mie. PPEPPD 2016, May 2016, Porto, Portugal, poster.
  4. Christian Puentes, Martine Esteban-Decloux, Patrice Paricaud. Generation and thermodynamic modelling of vapour-liquid equilibrium data for aroma compounds in hydroalcoholic mixtures - Application to the simulation of spirits distillation units. PPEPPD 2016, May 2016, Porto, Portugal, poster.
  5. J. Janecek, P. Paricaud, et al. All-atom force-fields for short hydrofluoroalkanes. 14th PPEPPD, May 2016, Porto, Portugal, poster.
  6. D. Dalmazzone, P. Paricaud, L. P. Sales Silva. High pressure DSC characterization of clathrate and semi-clathrate gas hydrates for potential industrial applicationsn, 47th French Conference on Calorimetry and Thermal Analysis, 17-20 May 2016, Anglet, France, oral presentation.
  7. J. Glorian, J. El Abbadi, J. Janecek, P. Paricaud, J. Deschamps, et al.. Experimental
    measurements and predictions of the properties of refrigerant fluids using ab-initio, SAFT-VR Mie and COSMO calculations. 14th PPEPPD, May 2016, Porto, Portugal, oral presentaion.
  8. A. Gonzalez, L. Pereira, P. Paricaud, C. Coquelet, A. Chapoy. Modeling of Transport Properties Using the SAFT-VR Mie Equation of State. SPE Annual Technical Conférence and Exhibition, Sep 2015, HOUSTON, United States. 2015, oral presentation.
  9. D. Dalmazzone, P. Paricaud. Experimental determination and thermodynamic modeling of gas hydrates in relation with industrial applications. XX International Conference on Chemical Thermodynamic in Russia, Jun 2015, Nizhni Novgorod, Russia, oral presentation.
  10. P. Paricaud, O. Baudouin, A. Baba-Ahmed, J. Janecek, C. Houriez, et al.. Modeling the phase equilibria of refrigerant fluids with the COSMO-SAC and COSMO-RS approaches. Application to process simulation. European Congress of Chemical Engineering, Sep 2015, NICE, France, poster.
  11. J. El Abbadi, C. Houriez, F. Zhang, A. Valtz, C. Coquelet, P. Paricaud, et al.. Prediction of the physical properties of next-generation refrigerant fluids. 10th European Congress of Chemical Enginnering, Sep 2015, Nice, France, poster.
  12. P. Paricaud, J. Janecek. From theoretical developments to process simulation: applications to the production process of acryclic acid, and to refrigerant systems. Équations d'état en thermodynamique : des équations cubiques aux équations issues de la thermodynamique moléculaire, Oct 2015, Toulouse, France. 2015, oral presentation.
  13. J. Glorian, El Abbadi Jamal, Jiri Janececk, Patrice Paricaud, J. Deschamps, et al.. Experimental measurements and predictions of the properties of refrigerant fluids using ab-initio, SAFT-VR Mie and COSMO calculations. 10th European Congress of Chemical Enginnering, Sep 2015, Nice, France, poster.
  14. J. Janecek, P. Paricaud, M. Dicko, C. Coquelet, « Simplified crossover CPA equation of state for binary mixtures », 27th European Symposium on Applied Thermodynamics (ESAT), 6-9 Juillet 2014, présentation orale.
  15. J. Janecek P. Paricaud O. Baudouin, E. Auger, C. Coquelet, J.-P. Passarello, R. Lugo, J.-C. de Hemptinne, « Influence of Cyclic Dimer Formation on the Equilibrium Behavior of Carboxylic Acids. From Theory to Process Simulation ». 27th European Symposium on Applied Thermodynamics (ESAT), 6-9 Juillet 2014, présentation orale.
  16. A. Fukumoto, P. Paricaud, D. Dalmazzone, W. Bouchafaa, T. T.-S. Ho, W. Fürst, « Experimental measurements and modeling of the dissociation conditions of gas semiclathrate hydrates formed with TBAB, TBAC, TBAF, and TBPB salts », 27th European Symposium on Applied Thermodynamics (ESAT), 6-9 Juillet 2014, présentation orale acceptée.
  17. R. Lugo, P. Paricaud, C. Coquelet, J. P. Passarello, J. C. de Hemptinne, « Molecular-based predictive models applied to high-added value oxygen-bearing molecules and their mixtures », XIX International Conference on Chemical Thermodynamics in Russia, présentation orale, Moscou, Russie, 24-28 Juin 2013.
  18. Inmother 2012, Lyon, 19-20 Mars 2012, J. Jacenek, P. Paricaud, « Influence of dimer formation on the phase beaviour of carboxylic acids », poster.
  19. 13e Congrès de la Société Française de Génie des Procédés (SFGP2009), Lille, 29 Nov.-1 Déc. 2011, R. Privat, P. Paricaud, « L'enseignement de la thermodynamique en génie des procédés », présentation orale.
  20. Thermodynamics 2011, Athène, Grèce, 1-3 Sept. 2011, M. Dicko, P. Paricaud, C. Coquelet, Thermodynamic 2011, « Choosing a crossover approach for industrial applications », présentation orale.
  21. 25th European Symposium on Applied Thermodynamics (ESAT) 2011. Saint-Pétersbourg, Russie, 24-27 Juin. P. Paricaud, W. Bouchafaa, D. Dalmazzone, « Modeling of the dissociation conditions of salt hydrates and gas semiclathrate hydrates. Application to lithium bromide, hydrogen iodide hydrates, and mixed hydrates of gas + Tetra-n-butylammonium bromide », présentation orale.
  22. 25th European Symposium on Applied Thermodynamics (ESAT) 2011. Saint-Pétersbourg, Russie. 24-27 Juin. E. Auger, J-P. Passarello, P. Paricaud, P. Tobaly, F. Volle, « Including polarizability effects in GCPPC-SAFT : application to alkyl-ether containing systems », poster.
  23. SAFT 2010, Barcelona, Sept. 2010. P. Paricaud, « Challenges and future directions for the SAFT approach », présentation orale.
  24. SAFT 2010, Barcelona, Sept. 2010. P. Paricaud, L. Tazi, J.-M. Borgard, « Modeling the phase equilibria of the HIx mixture using the SAFT-VRE equation of state », poster.
  25. 12e Congrès de la Société Française de Génie des Procédés (SFGP 2009), Marseille, oct. 2009, V. Athès, W. Khalil, P. Paricaud, W. Fürst, I. Souchon, « Effect of thermodynamic properties estimation on simulation of batch distillation : a case study using aroma compounds in hydroalcoholic solutions ».
  26. 12e Congrès de la Société Française de Génie des Procédés (SFGP 2009), Marseille, oct. 2009, M. Dicko, C.-B. Soo, C. Coquelet, P. Paricaud, « Étude et détermination des points critiques : mesures expérimentales et modélisation », présentation orale.
  27. Colloquium to promote experimental work in thermophysical properties for science research and industry. 60th birthday of Prof. D. Richon. École des Mines, Paris, Sept. 2009. P. Paricaud, L. Tazi, J.-M. Borgard, « Modeling the phase equilibria of the HIx mixture using the SAFT-VRE equation of state », présentation orale.
  28. Journée SFGP sur l'utilisation de la thermodynamique en génie des procédés, IFP Énergies Nouvelles, Rueil-Malmaison, Jan 2009. P. Paricaud, J.-P. Passarello, « Apport de la simulation moléculaire et la validation des équations d'état », présentation orale.
  29. AIChE annual meeting, Philadelphia, USA, 20th Nov. 2008. X. Courtial, C.-B. Soo, C. Coquelet, P. Paricaud, D. Ramjugernath, D. Richon, « Phase diagram of methanol and alkane binary systems in the field of natural gas fractionators: experimental work and modeling », présentation orale.
  30. Joint European Thermodynamics Conference (JETC) IX, Saint-Étienne, France, 12-15 June 2007. P. Paricaud, M. Predota, A. A. Chialvo, P. T. Cummings, « From dimer to condensated phases at extreme conditions : accurate prediction properties of water by a Gaussian charge polarisable model », présentation orale.
  31. P. Paricaud, B. Patel, A. Galindo, G. Jackson, « Recent advances in the use of the SAFT approach to describe the phase behaviour of associating molecules, electrolytes and polymers », (présentation orale + poster).
  32. Thermodynamics 2007, Institut Français du Pétrole (IFP), Rueil-Malmaison, France. P. Paricaud, «A General Perturbation Approach for Equation of State Development : Applications to Simple Fluids, Ab initio Potentials and Fullerenes », présentation orale.
  33. AIChE annual meeting, San Francisco, Nov. 2006. J. L. Rivera, Francis W. Starr, P. Paricaud, and Peter T. Cummings, « Polarizable Contributions to the Surface Tension of Liquid Water », présentation orale.
  34. 4th Workshop of molecular simulation of amorphous polymers and materials, Clermont-Ferrand, France, 16 June 2005. P. Paricaud, Y. Peng, C. McCabe, « Modelling of the solubility of gases in semi-crystalline polyethylene », présentation orale.
  35. Thermodynamics 2005, Sesimbra, Portugal, April 2005. N. von Solms, A. J. Haslam, P. Paricaud, C. S. Adjiman, A. Galindo, G. Jackson, M. L. Michelsen, and G. M. Kontogeorgis, « Phase equilibrium in the polyethylene manufacturing process - a Comparison of PC-SAFT and SAFT-VR approaches », présentation orale.
  36. Polymer workshop, CECAM, ENS Lyon. Sept. 2005. Y. Peng, C. McCabe, P. Paricaud, « Modeling the Solubility of Gases in Semi-crystalline Polyethylene with the SAFT-VR Theory », présentation orale.
  37. AIChE annual Meeting, San Francisco, Nov. 2003. P. Paricaud, A. Galindo, G. Jackson, « Modeling the solubility of gas in amorphous and semi-crystalline polyethylene with SAFT-VR », poster.
  38. FOMMS 2003, Keystone, Colorado, USA, July 2003. P. Paricaud, A. Galindo, G. Jackson, « Modeling the solubility of hydrocarbons in amorphous and semi-crystalline polyethylene with SAFT-VR », poster.
  39. Thermodynamics 2003, Cambridge, R. U., April 2003. P. Paricaud, S. Varga, A. Galindo, and G. Jackson, « Understanding the thermodynamics and fluid phase behaviour of polymer-colloid and polymer-solvent systems », présentation orale.
  40. 16th European Conference on Thermophysical Properties, Imperial College, Londres, Sept 2002. P. Paricaud, A. Galindo, and G. Jackson, « Understanding the thermodynamics and fluid phase behaviour of polymer solutions », présentation orale.
  41. 6th Liblice conference on the Statistical Mechanics of Liquids, Rep. Tcheque, June 2002. G. Jackson, P. Paricaud, A. Galindo, « Modeling the thermodynamics and phase equilibria of hydrocarbons in polyethylene », présentation orale.
  42. B. H. Patel, P. Paricaud, A. Galindo, G. Jackson, « Predicting the salting out of alkanes in aqueous solutions with strong electrolytes », poster.
  43. 8th French conference of chemical engineering, Nancy, Oct. 2001, P. Paricaud, G. Jackson, A. Galindo, « Modeling the fluid phase equilibria of polyethylene solutions », présentation orale.
  44. PPEPPD (Properties and Phase Equilibria for Product and Process Design), Kurashiki, Japan, May 2001. G. Jackson, P. Paricaud, A. Galindo, « Recent advances in the use of the SAFT approach in describing electrolytes interfaces, liquid crystals and polymers », présentation orale.
  45. Thermodynamics 2001, University of Bristol, UK, April 2001. P. Paricaud, A. Galindo, G. Jackson, « Understanding the fluid phase equilibria in (n-alkanes - polyethylene) systems », présentation orale.
  46. B. Patel, P. Paricaud, A. Galindo, G. Jackson, « Predicting the anomalous temperature dependence of n-alkanes in aqueous solution using SAFT-VR approach », poster.

 


Research Activities

1. Thermodynamic Modelling and process simulation

Key Words : Thermodynamics, electrolyte solutions, energy, refrigerants, biofuels, hydrates, polymers, phase equilibria, equations of state (cubic and non cubic), SAFT,

COSMO-RS and COSMO-SAC, molecular simulation, reactive systems, ...

Our research projects deal with the modeling and the molecular simulations of the physical properties and phase equilibria of complex mixtures such as refrigerants, polymer systems and electrolyte solutions. Thermodynamics is essential in chemical engineering, for the design and optimization of processes. The study of phase equilibria is crucial for the optimization of separation units such as distillation columns.

Molecular simulation and fluid theories are now widely used to predict the physical properties of mixtures (density, vapor pressure, viscosity, surface tension, phase equilibria, …). These predictive approaches can very useful when experimental measurements are costly or difficult, and they enable to understand the behavior of fluids are the molecular level.

We have strong links with the PROSIM company that develops proces simulation softwares, and some of our thermodynamic models were implemented into PROSIM software

2. Phase Equilibrium Measurements

We perform different kinds of phase equilibrium measurements at the lab. We have high pressure static apparatus for phase equilibria, as well as low pressure equipment for measurements of activity coefficients

Using our own thermodynamic models for process simulation

Thanks to the CAPE-OPEN interface and the Simulis thermodynamics ® software (prosim), we are able to use our models for the simulation of chemical processes. Some examples are the simulation of the production process of acrylic acid, and the simulation of energetic systems such as air conditioners, heat pumps, and organic Rankine cycles. This interface is particularly useful to simulate processes that involve molecules that do not exist in the software database, or to use a specific thermodynamic model that is not included into the software. All our codes can be used within the interface and can be run in most process simulation softwares compatible with the CAPE-OPEN interface.

Examples of research projects