IFP Énergies Nouvelles
Process Design and Modeling Division
BP3 – Rond-point de l'échangeur de Solaize, 69360 SOLAIZE
Development of microkinetic models for catalytic reactions from ab initio simulations
Context of the project
Kinetic models describe the effect of operating conditions and feed composition on the rates of transformation of the various species. Hence, they are of prime importance, since they not only allow to predict the effect of the operating parameters on the reactor performances, but they also allow to design the catalytic reactor section of an industrial process and to optimize the operation. However, developing kinetic models for refining processes generally requires a large number of pilot plant experiments in order to correctly account for the feedstock composition and for the inhibition and competitive adsorption effects. This large effort encourages looking for alternative methods to develop rate equations.
Ab initio simulations allow to locate the reaction pathway, to identify the reaction intermediates, and to calculate the reaction barriers for the individual elementary steps in the pathway. This fundamental information should therefore allow to derive a kinetic model based on the elementary steps of a reaction. At IFP Energies nouvelles, several reactions (methyl cyclohexane dehydrogenation, hydrodesulfurization, ...) have been extensively analyzed by means DFT (Density Functional Theory) studies.
Scientific project and objectives
The objective of this postdoctoral fellowship is to develop a general methodology to derive kinetic models from existing DFT data. Several methods (quasi steady state approximation, mean field approach, Monte Carlo techniques, ...) that use DFT results have already been described in the literature. However, in many cases, both systems are not fully equivalent. The work therefore aims at comparing the methods, selecting the most appropriate technique and applying it to several test cases. The results of the kinetic models will also be compared to existing experimental results. Several publications on these approaches are also expected from the post-doctoral candidate.
The main post-doctoral position objectives will be to:
Profile of the candidate and required skills
The candidate must have a Ph.D. and should possess a background and a demonstrated expertise in chemical (reaction) engineering. Experience in programming and modeling is highly desirable. Knowledge of computational chemistry is an advantage. The candidate must be independent, creative and rigorous.
Location, duration and time frame
The post-doctoral stay will be on the site of IFP Énergies nouvelles in Solaize (situated 20 km south of Lyon, France) for a period of 12 months. A personal mean of transportation is recommended but the site can be reached with public transport as well (a shuttle between the train station of Feyzin and IFPEN is available morning and afternoon). The annual gross salary is 42 k€/year. IFP Energies nouvelles offers a stimulating interdisciplinary environment combining chemical engineering, applied mathematics, catalysis, analysis, computational chemistry, …).
Supervisors and contact information
Jan Verstraete, Céline Chizallet, Pascal Raybaud
To apply, please send your CV et motivation letter (research interests, motivation, references) to: email@example.com