Dernière modification : 27 April 2020

  • — CNRS research scientist

    - Contact

    ISM, groupe THEO, Université Bordeaux/CNRS, 351 cours de la libération,
    33405 Talence cedex
    Phone: +33 (0) 5 40 00 63 14
    Email: jean-marc.leyssale "at" u-bordeaux.fr

    - Short CV

    — 2017- ... : CNRS research scientist, Theoretical Chemistry group at ISM, Institut des Sciences Moléculaires, UMR 5255, Université Bordeaux / CNRS

    — 2017: Habilitation, HDR (accreditation to supervise research, University of Bordeaux)

    — 2014- 2016 : Visiting Scientist, MultiScale Materials Science for Energy and the Environment, the CNRS/MIT joint laboratory at the Massachusetts Institute of Technology, USA

    — 2007- 2017 : CNRS research scientist at Laboratoire des Composites ThermoStructuraux, UMR 5801, Université Bordeaux / CNRS / CEA / Safran

    — 2006 : Post-Doc fellow at the Department of Chemical & Process Engineering (Marin B. Sweatman’s group, now at the University of Edinburgh), the University of Strathclyde, Glasgow, UK

    — 2005 : Post-Doc fellow at the Computational Materials Science (Prof. Doros N. Theodorou) group, the National Technical University of Athens, Greece

    — 2001-2004 : Ph. D. in Theoretical and Computational Chemistry from the Université Nancy 1 (now University de Lorraine), Nancy France. Title: Statistical simulation of the homogeneous liquid-crystal nucleation of small molecules (supervised by Profs Claude Millot and Jérôme Delhommelle)

    - Research statement

    I use molecular simulations (molecular dynamics, Metropolis Monte Carlo, ab initio molecular dynamics, etc...) to build realistic atomic-scale representations of disordered carbon materials (kerogen, char & coal, soots, nuclear grade graphite, pyrolytic carbon, polycrystalline graphene, etc…). These models can either be obtained by reconstruction methods based on experimental inputs or by simulating the synthesis, evolution or aging processes. They are then used to compute some properties of interest which include mechanical (elasticity & fracture) and thermal (conductivity, expansion) properties, gas/liquid adsorption and transport, radiation damage, etc... Recent focus was on the coupling between different physico-chemical phenomena like the evolution of mechanical and thermal properties of graphite due to radiation damage ot the evolution of gas adsorption and transport in kerogen due to maturity evolution which involves a change in adsorption-induced deformation (swelling) of the kerogen due to the progressive increase in stiffness of the matrix.

    - Current research activities

    Simulating the geological evolution of organic matter

    Despite the geological timescale (million years) associated to the evolution of organic matter (OM) buried in geological layers, we have shown recently that it is possible to simulate this process at the atomic scale by combining the use of a reactive interatomic potential (ReaxFF) and an accelerated sampling technique, the replica exchange molecular dynamics method (REMD).

    PNG - 114.6 kb
    REMD simulation of the geological evolution of lignin and algae

    This computational scheme was used to investigate the evolution of different classes of organic matter, including cellulose [Atmani et al. Chem. Sci. 2017], lignin [Atmani et al. Energy & Fuels 2020] and a mixture of fatty acids characteristic of marine algae [Valdenaire et al., to be published]. As shown in Fig. 1, REMD simulations reproduce the well-known evolution (or maturation) paths of type I and type III OM. The obtained porous carbons (called kerogen) have a more pronounced aliphatic character for type I OM. They eventually reach the predominantly aromatic structure of type III OM at the end of their evolution after having released most of their hydrogen under the form of hydrocarbons, including alkane and alkenes with up to ten carbon atoms. Conversely, type III OM only releases methane and inorganic gases (H2O, CO, CO2).

    - Selected recent publications

    — Valdenaire P.-L., Pellenq R. J.-M., Ulm F.-J., A. C. T. van Duin, Leyssale J.-M., Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration : Application to cellulose dehydration, Journal of Chemical Physics 2020, 152, 024123

    — Obliger A., Valdenaire P.-L., Ulm F.-J., Pellenq R. J.-M., Leyssale J.-M., Methane Diffusion in a Flexible Kerogen Matrix, Journal of Physical Chemistry B 2019, 123, 5635-5640

    — Vukovic F., Leyssale J.-M., Aurel P., Marks, N. A., Evolution of Threshold Displacement Energy in Irradiated Graphite, Physical Review Applied 2018, 10, 064040

    — Obliger A., Valdenaire P.-L., Capit N., Ulm F.-J., Pellenq R. J.-M., Leyssale J.-M., Poroelasticity of methane-loaded mature and immature kerogen from molecular simulations, Langmuir 2018, 34, 13766-13780

    — Atmani L., Bichara C., Pellenq R.J.-M., Van Damme H., van Duin A. C. T., Raza Z., Truflandier L. A., Obliger A., Kralert P. G., Ulm F. J., Leyssale J.-M., From cellulose to kerogen : molecular simulation of a geological process, Chemical Science 2017, 8, 8325-8335.

    — Farbos B., Freeman H., Hardcastle T., Da Costa J.-P., Brydson R., Scott A. J., Germain C., Vignoles G. L., Leyssale J.-M., An atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite, Carbon 2017, 120, 111-120

    — Gamboa A., Farbos B., Aurel P., Vignoles G. L., Leyssale J.-M., Mechanism of strength reduction along the graphenization pathway, Science Advances 2015, 1, e1501009.

    A full publication list is available here


Publication d’un article VIP dans Angewandte Chemie - Collab. Groupes ORGA-SQ /THEO (Juin.2021)
14 June

Une synthèse bioinspirée et efficace d’une substance naturelle (...)

Mireille Blanchard Desce – Groupe IPM : article accepté dans la revue Advanced Materials
4 May

Les résultats à la fois impressionnants et inattendus sont issus (...)

Prix d’instrumentation de la division de chimie physique 2020
8 April

Lauréats : D. Talaga (Ingénieur de recherche CNRS) et S. Bonhommeau (...)