Member of the thermodynamic group of the French Society of Process Engineering (SFGP).
Key Words : thermodynamics, energy, refrigerants, biofuels, hydrates, polymers, phase equilibria, equations of state, SAFT, COSMO-RS, molecular simulation, electrolyte solutions, 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.
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
This project aims at developing predictive approaches (SAFT, COSMO, force Fields) to determine the physical properties and phase equilibria of refrigerants. The applications are the design of production processes and the formulation of new refrigerant mixtures.
We developed a thermodynamic approach to predict the formation conditions of gas semiclathrate hydrates. We applied the model to simulation the separation of gas mixtures (syngas, CO2 capture, ..).
This project aims at developing predictive tools for oxygenated molecules contained in bio-oils, for which few experimental data are available in the literature.
We have used the SAFT-VR model to predict the phase behavior of polymer solutions. The applications are the design of polymerization reactors , and the predictions of the solubility of gases in polymers.