Automatic reaction network generation applied to naphtha reforming

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.

Automatic reaction network generation applied to naphtha reforming

Addressing the environmental transition challenges requires the ability to develop a broad range of novel industrial processes in a short timeframe. Modelling these processes requires 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 involving a large number of molecules. Several automatic generation tools have been developed in academia. Amongst these, RMG (MIT, Prof. William Green) has been selected for this internship.

The internship objective is to add new reaction families to RMG. Catalytic reforming of naphtha is a process for which both experimental data and detailed reaction network descriptions are already available at IFP Energies Nouvelles. Catalytic reforming 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 RMG tool set and validate its behaviour on a test case,
• Exploration: configure the tool to model the catalytic reforming of naphtha,
• Development: based on available scientific documentation, add the family of acid catalysed reactions to the RMG database,
• 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

Master 2 in Chemical Engineering with a focus on catalysis. 

• Knowledge of python required, 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
Transport: public transportation / personal vehicle
Paid internship: 1130€/month (gross)