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Fundamental Research
News 26 April 2021

Predicting performance from atomic through to reactor scales to improve industrial processes

Using chemistry and quantum calculation techniques, researchers at IFPEN have developed predictive kinetic models directly from atomic scale through to reactor scale without the need to parametrize reaction rate constants k. Applied in the field of processes and transport, these models have proved extremely promising for performance prediction.

Bifunctional catalysis deployed for the production of biofuels
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Bifunctional catalysis deployed for the production of biofuels

The production of biofuels, renewable diesel or sustainable aviation fuel can be achieved through lipid feedstocks conversion, such as vegetable oils, used cooking oils or animal fats. Through a hydrotreatment stage, we obtain long-chain normal paraffinsa, which must then be isomerised or cracked in order to adjust the properties of the effluent, resulting in the specifications required according to the targeted fuel type (particularly cold flow properties and/or final distillation temperature)...
New acid zeolites obtained from silicogermanates
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New acid zeolites obtained from silicogermanates

Zeolites are microporous crystalline aluminosilicates that exist in the natural state and can also be synthesised for a wide range of applications, from the biomedical industry to the production of renewable energy. (...) This work was carried out entirely at IFPEN as part of a doctoral thesis and has resulted in a new stable zeolite...
Molecular modelling: a key tool for current and future heterogeneous catalysis
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Molecular modelling: a key tool for current and future heterogeneous catalysis

Chemical theory at quantum level (density functional theory or DFT) is an essential tool in rationalising the reaction mechanisms involved in the preparation of catalysts, as well as in their use, thanks to the optimisation of their activity [1,2]. IFPEN has carried out a number of projects aiming to shed light on these catalysts, which are of particular interest to industrial processes...
Issue 45 of Science@ifpen
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Acceleration of chemical kinetics calculations through Machine Learning methods

Numerical simulations are now widely employed in the industrial world to help design systems and predict complex phenomena. Reactive flow simulation, for example, is important for numerous applications, such as vehicle and aircraft propulsion and processes in the chemicals industry.
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Pascal RAYBAUD

Scientific Assistant Director
Researcher in Molecular Modeling applied to Catalysis
ANNOUNCEMENT: 2 post-doctoral positions pen from October 2024 within the framework of 2 PEPR projects Post-doc 1: Computational screening of heterogeneous catalysts for the syngas to alcohols reaction
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Antoine FECANT

Research engineer / Project manager
Antoine Fécant holds an engineering degree from the Ecole Normale Supérieure de Chimie de Lille (2004) and a DEA (Master degree) from the University of Lille I the same year. He then obtained a PhD
Issue 43 of Science@IFPEN
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Reaction dynamics in zeolites under the quantum calculation spotlight

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...
Issue 43 of Science@IFPEN
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Metal nanoparticles living on the edge

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

Charles-Philippe Lienemann - Scientific Advisor at the Physics and Analysis Division
Charles-Philippe Lienemann graduated at the University of Geneva (Switzerland) in 1993. He then joined University of Lausanne (Switzerland) within the group of D. Perret and Prof. J-C. Bünzli for his
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Céline PAGIS

Research Engineer in Heterogeneous Catalysis – PhD in Material Sciences
Céline Pagis completed a MSc degree from the engineering school of Centrale Marseille in 2015. In 2018, she received her PhD in Material Sciences and Catalysis at IRCELYON and IFP Energies Nouvelles