Thermodynamics/Molecular modeling

A large number of simulators, whether they relate to the design of reaction processes, the evolution of oil reservoirs or combustion systems, require access to thermodynamic properties. In order to provide these properties, IFPEN has been developing a library of calculation modules, called “Carnot”, named after the famous French thermodynamics expert. These calculations, in particular those concerning phase equilibrium (also known as flash calculations), generally require the use of substantial calculation resources due to the complexity of the systems considered, and represent in many cases the most time-consuming step in the simulation process.

Unlike hydrocarbons of fossil origin, the molecules derived from biomass are polar, due to the heteroatoms they contain. This difference on a molecular scale induces a more complex macroscopic behavior that must be taken into account when designing the processes where such mixtures are encountered.

Zeolites are nanoporous solids widely used as acid catalysts for the conversion of hydrocarbon molecules. However, determining the rates of the elementary steps of reaction mechanisms...

Platinum nanoparticles supported on chlorinated γ-alumina are used in bifunctional heterogeneous catalysts, which are central to numerous industrial processes. An atomic-scale study...

Numerous technological applications requiring the use of numerical simulation involve complex two phase flows, as is the case with the engine injection context. Most calculation software...