Thermodynamics/Molecular modeling

Reactive fluid transport simulation has multiple applications - flows in porous media, combustion, process engineering - and requires thermodynamic equilibrium calculations (also knows as “flash” calculations). However, these calculations can take a long time and, as they are involved in large numbers in the simulations carried out, in practice they limit the latter to systems containing few chemical species or to restricted time and space scales...

Everybody knows that lithium-ion batteries, used in cell phones, computers, etc., gradually lose capacity and eventually fail. This loss of capacity is primarily due to a layer known as the SEI, which forms between one of the battery’s electrodes and the electrolyte (see Figure). This layer already appears after the first battery charge/discharge cycle, and grows over time, consuming lithium ions. The process is irreversible and therefore detrimental to battery capacitye...

What chemical engineer has never dreamed of having access to a tool that can directly identify a fluid (pure substance or mixture) on the basis of characteristics necessary to a given application context? This Holy Grail could become a reality thanks to the field of Chemoinformatics and its methods...

The olefin oligomerization reaction provides access to a broad range of key compounds in the fuel, petrochemical and fine chemistry sectors...

The field of electrolyte thermodynamics is a strategic one for IFPEN since it contributes to a number of its existing technological innovations, as well as those currently being developed...

Supported by its recognized experience in the development of energy production solutions, IFPEN has acquired in-depth expertise in the field of materials for functional use. Today, this expertise is being harnessed to address the emerging challenges of the energy transition...

Ensuring compatibility between polymers and fluids is essential in numerous industrial sectors: in the automotive sector, for example, the resistance of materials used in the fuel supply system is a vital consideration.

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.