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Thermodynamics and molecular modeling

Labs

This laboratory develops calculation tools and methods to access the thermodynamic behaviors of fluid and solid phases.

The laboratory’s expertise is based on multi-scale approaches to develop and propose simulation tools for different kinds of projects. It has capitalization tools developed in-house: a thermodynamic server (called Carnot) with numerous algorithms and models and also Monte Carlo and molecular dynamics-type simulation tools, plastic recycling, etc.

These approaches are implemented in the fields of CO2 capture and transport, as well as hydrogen production and management.

Expertise

  • The development of thermodynamic models (equation of state, activity model)
  • The development of atomistic, molecular and mesoscopic simulation tools
  • Phase equilibrium, reactive equilibrium
  • Volumetric thermophysical properties
  • Interface properties
  • Management of electrolytic compounds, oxygenated compounds
  • Development of property-structure approaches (QSPR)
  • Non-equilibrium thermodynamics

Differentiating equipment

  • "Carnot” thermodynamic calculation library developed in-house
  • Monte Carlo and Gibbs-type molecular simulation tools, developed with Orsay University
  • Molecular dynamics tools
Les usages et la diffusion de la librairie thermodynamique Carnot

Usages and dissemination of the Carnot thermodynamics library

Exemple de simulation moléculaire de type Monte Carlo

Example of mesoscopic simulation with spreading of a liquid drop on a solid phase depending on its varying hydrophilic / hydrophobic quality

Exemple de simulation mésoscopique

Example of mesoscopic simulation with spreading of a liquid drop on a solid phase depending on its varying hydrophilic / hydrophobic quality

Exemple de l’adsorption d’amines

Example of amine adsorption on steel surfaces in order to understand the corrosion process

Contact

Véronique LACHET

Véronique LACHET
Head of Department
veronique.lachet@ifpen.fr 

Themes
Geothermal energy
Hydrogen: storage and transport
Offshore drilling and production