News

A joint publication by IMN and the University of Mons (Belgium) in the spotlight! The article published in ACS Journal of Physical Chemistry A, “Reactive Molecular Dynamics Insights into Hydrogen and Carbon Coproduction during Methane and Propane Pyrolysis” (10.1021/acs.jpca.5c08114), is featured on the journal’s front page.

It is the result of a collaboration between the IMN and the University of Mons in Belgium. Yuan Tian came to our institute to conduct experiments as part of the Tournesol exchange program.*

Tournesol is the Hubert Curien Partnership (PHC) – Campus France initiative established in collaboration with the French community in Belgium. It is implemented in France by the Ministry of Europe and Foreign Affairs (MEAE) and the Ministry of Higher Education, Research, and Space (MESRE), and in Belgium, by Wallonia-Brussels International (WBI) and the Fund for Scientific Research (F.R.S.-FNRS).

The scientific study examines the pyrolysis behavior of methane (CH₄) and propane (C₃H₈) under high-temperature and high-density conditions using reactive molecular dynamics simulations (ReaxFF-MD), with a particular focus on the co-production of hydrogen (H₂) and carbon-based byproducts.

The results suggest that residence time plays an important role in determining the product selectivity and the degree of graphitization of the resulting carbon materials, which helps explain the corresponding experimental observations. Furthermore, the simulations made it possible to study the mechanisms of carbon nucleation under various conditions and led to the development of a condition-dependent nucleation hypothesis, thereby shedding new light on the pathways of carbon formation under extreme conditions.

This collaboration is part of the Belgian EOS PLASyntH2 project, which aims to explore the potential of plasma technologies for producing hydrogen from hydrocarbons.

Authors: Yuan Tian, Nathalie De Geyter, Carla Bittencourt, Chris Ewels, Rony Snyders.