Dr. Jean-Marc Leyssale – Personal Data

Jean-Marc Leyssale

Born 08 Jan 1977.

Research Associate, CNRS.

Works at Laboratory for ThermoStructural Composites

LCTS – UMR 5801 CNRS-UB1-Safran-CEA

Research Activities at LCTS: « Atomic-scale modeling of partly disordered materials and structure-properties relationships. »

 

  • Atomic models and properties of pyrocarbons
  • Structure an properties of carbides B-C and Si-B-C and of Si-O-C fibers.
  • Structure and structural evolutions of carbons and nano-carbons (pyrocarbons, diamond, onions, nanotubes, etc…)
  • Gas-phase chemistry for chemical vpor deposition of refractory carbides

 

Key words : Nanometer-scale order and Disorder, Structural transitions, Atomistic and molecular simulations, Molecular Dynamics, Monte Carlo methods, Reverse Monte Carlo methods, theoretical chemistry, mechanical and thermal properties of materials, Carbon, Carbides, Oxides.

 

Former research activities:

 

  • Methodological developments in statistical mechanics: Self Referential Monte Carlo (SRMC) method, allowing the computation of chemical potential of atomic or molecular crystals.
  • Simulations of adsorption and gas transfer in zeolites.
  • Simulation of nucleation and growth of crystal nuclei in simple molecular liquids.

 

International collaborations :

• Nationale Technical University of Athens (NTUA), Athens, Grèce.

• University of Strathclyde, Glasgow, UK

 

Bibliometry[1] : 17 published articles, h-index = 8, ~ 150 citations

Articles accepted in peer-reviewed journals :

19. “Methyldichloroborane evidenced as an intermediate in the CVD synthesis of boron carbide”, G. REINISCH, S. PATEL, G. CHOLLON, J.-M. LEYSSALE, D. ALOTTA, N. BERTRAND and G. L. VIGNOLES, accepted in J. Nanosci. Nanotechnol. (2011)

 

Articles published in peer-reviewed journals :

2011

18. « Reaction Mechanism for the Thermal Decomposition of BCl3/CH4/H2 Gas Mixtures », G. REINISCH, G. L. VIGNOLES and J.-M. LEYSSALE, J. Phys. Chem. A (2011), vol. 115 (42), pp 11579–11588

17. “Temperature Induced Transition from Hexagonal to Circular Pits in Graphite Oxidation”, A. DELEHOUZE, F. REBILLAT, P. WEISBECKER, J.-M. LEYSSALE, J.-F. EPHERRE, C. LABRUGERE and G. L. VIGNOLES, Appl. Phys. Lett. (2011), vol. 99 (4), 044102.

16. «A theoretical study of the decomposition of BCl3 induced by a H radical », G. REINISCH, G. L. VIGNOLES and J.-M. LEYSSALE, J. Phys. Chem. A (2011), vol. 115 (18), pp 4786–4797

 

2010

15. “Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions”, G. REINISCH, J.-M. LEYSSALE, G. L. VIGNOLES, J. Chem. Phys (2010), vol. 133, 154112 (10 p.)

 

2009

14. “An image-guided atomistic reconstruction of pyrolytic carbons”, J.-M. LEYSSALE, J.-P. DA COSTA, C. GERMAIN, P. WEISBECKER, and G. L. VIGNOLES, Appl. Phys. Lett. (2009), vol. 95, 231912 (3 p.)

13. “Molecular Dynamics of Carbon Dioxide, Methane and Their mixtures in a Zeolite Possessing Two Independent Pore Networks as Revealed by Computer Simulations”, M. SANT, J.-M. LEYSSALE, G. K. PAPADOPOULOS, D. N. THEODOROU, J. Phys. Chem. B (2009), 113, 13761.

12. “Formation of multiwall fullerenes from nanodiamonds studied by molecular dynamics simulations”, J. H. LOS, N. PINEAU, G. CHEVROT, G. L. VIGNOLES, J.-M. LEYSSALE, Phys. Rev. B (2009), vol. 80, 155420(5 p.)

11. “The self-referential method for rigid linear bodies: application to hard and Lennard-Jones dumbbells”, M. B. SWEATMAN, A. ATAMAS, J.-M. LEYSSALE, J. Chem. Phys. (2009), 130, 024101.

 

2008

10. “Experimental and theoretical investigation of BCl3 decomposition in H2”, G. REINISCH, J.-M. LEYSSALE, N. BERTRAND, G. CHOLLON, F. LANGLAIS, G. L. VIGNOLES, Surf. Coat. Technol. (2008), vol. 203, pp. 643-647.

9. “Molecular dynamics evidences of the full graphitization of a nanodiamond annealed at 1500 K”, J.-M. LEYSSALE and G. L. VIGNOLES, Chem. Phys. Lett. vol. 454 (2008), pp. 299-304.

8. “The self-referential method combined with thermodynamic integration”, M. B. SWEATMAN, A. ATAMAS, J.-M. LEYSSALE, J. Chem. Phys. (2008), 128, 064102.

 

2007

7. “Hit and miss of classical nucleation theory as revealed by a molecular simulation study of crystal nucleation in supercooled sulfur hexafluoride”, J.-M. LEYSSALE, J. DELHOMMELLE, C. MILLOT, J. Chem. Phys. (2007), 127, 044504.

 

2006

6. “Sorption Thermodynamics of CO2, CH4, and Their Mixtures in the ITQ-1 Zeolite as Revealed by Molecular Simulations”, J.-M. LEYSSALE, G. K. PAPADOPOULOS, D. N. THEODOROU, J. Phys. Chem. B (2006), 110, 22742.

 

2005

5. “Molecular simulation of the homogeneous crystal nucleation of carbon dioxide”, J.-M. LEYSSALE, J. DELHOMMELLE, C. MILLOT, J. Chem. Phys. (2005), 122, 184518.

4. “Atomistic simulation of the homogeneous nucleation and of the growth of N2 crystallites”, J.-M. LEYSSALE, J. DELHOMMELLE, C. MILLOT, J. Chem. Phys. (2005), 122, 104510.

3. “Computer simulation of Cl hydration in anion-water clusters”, S. V. SHEVKUNOV, S. I. LUKYANOV, J.-M. LEYSSALE, C. MILLOT, Chem. Phys. (2005), 310, 97.

 

2004

2. “Reorganization and Growth of Metastable α-N2 Critical Nuclei into Stable β-N2 Crystals”, J.-M. LEYSSALE, J. DELHOMMELLE, C. MILLOT, J. Am. Chem. Soc. (2004), 126, 12286.

 

2003

1. “A molecular dynamics study of homogeneous crystal nucleation in liquid nitrogen”, J.-M. LEYSSALE, J. DELHOMMELLE, C. MILLOT, Chem. Phys. Lett. (2003), 375, 612.

 


[1] source:  ISI Web of Knowledge (Sept. 2011)

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