Modeling chemical reactors using an automatic reaction network generator

IFP Energies nouvelles (IFPEN) est un acteur majeur de la recherche et de la formation dans les domaines de l’énergie, du transport et de l’environnement. De la recherche à l’industrie, l’innovation technologique est au cœur de son action, articulée autour de quatre priorités stratégiques : Mobilité Durable, Energies Nouvelles, Climat / Environnement / Economie circulaire et Hydrocarbures Responsables.

Dans le cadre de la mission d’intérêt général confiée par les pouvoirs publics, IFPEN concentre ses efforts sur :

l’apport de solutions aux défis sociétaux de l’énergie et du climat, en favorisant la transition vers une mobilité durable et l’émergence d’un mix énergétique plus diversifié ;
la création de richesse et d’emplois, en soutenant l’activité économique française et européenne et la compétitivité des filières industrielles associées.

Partie intégrante d’IFPEN, l’école d’ingénieurs IFP School prépare les générations futures à relever ces défis.

Modeling chemical reactors using an automatic reaction network generator

Addressing the environmental transition challenges requires the ability to develop a broad range of novel industrial processes in a short timeframe. Modeling these processes includes establishing their kinetic reaction networks, which is a time-consuming activity. Automatic reaction network generation can significantly reduce the development times.

Description

The topic of the internship concerns the computer generation of detailed kinetic reaction networks between a large number of molecules. Several automatic generation tools have been developed in academia, such as Genesys (Ghent University, Prof. Kevin van Geem), RMG (MIT, Prof. William Green), and NetGen (University of Delaware, Prof. Michael Klein).

The internship objective is to assess the capabilities of one of these automatic reaction network generation tools. The selected tool will be applied to the catalytic cracking of naphtha fractions, a process developed by IFP Energies Nouvelles, for which experimental data are already available. Catalytic cracking of naphtha leads to a complex set of reactions that are difficult to untangle.

The use of computer-generated networks can accelerate the analysis of the experimental results and the representation of this set of reactions.

The work will be divided into several tasks:

Setup: install the tool and validate its behavior on a test case,
Exploration: configure the tool to model the catalytic cracking of naphtha,
Validation: compare the calculated results to the experimental data,
Analysis: determine the discrepancies of the model and its limitations,
Perspectives: propose strategies to improve representativeness of the model.

Required profile

Chemical Engineering, with a strong interest in computer aided design and programming

Additional information

Duration of the internship: 6 months
Workplace: IFPEN Lyon, Rond-point de l'échangeur de Solaize, 69360 Solaize (south of Lyon)
Transport: IFPEN is accessible by public transport, by carpooling, and by personal vehicles
Paid internship: 1080 €/month

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