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Christophe BICHARA

13
Documents
Identifiants chercheurs

Présentation

### Current Position : Senior scientist (Directeur de Recherches CNRS) at the Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), a joint research center hosted by CNRS and Aix-Marseille University. ### Field of expertise: - Computational Materials science - Statistical Physics and Thermodynamics ### Research activity: ***2004-present: Carbon* *nanostructures****; Growth mechanisms of carbon Nanotubes and Graphene.* The complexity of the synthesis processes, and the nanometric scale of the objects studied required a joint experimental and computational approach. A dedicated tight binding model for carbon-transition metal alloys has been developed and implemented in a Monte Carlo code working in different statistical mechanical ensembles. A detailed analysis of the carbon metal interaction, and of the early stages of the nucleation of graphene and of single-walled carbon nanotubes has been performed. The latter emphasized the importance of the carbon solubility in the catalyst, and of the interfacial properties to control the different growth modes identified in transmission electron microscopy experiments. A statistical mechanical model has been developed recently to link the properties of the catalyst-nanotube interface, with the structure of the nanotubes grown from it. This enabled to produce structural maps and phase diagrams that will be used to design new catalysts promoting the formation of tubes with a better chiral selectivity. **1992-present: *Study of non-crystalline materials****: covalent liquids, tellurides and “Phase Change” Materials, porous systems, cements*. The main focus has been to develop simple models and computer simulation techniques to link the chemical bonding and the electronic, structural and thermodynamic properties of p-bonded systems, highlighting the role of Peierls-like distortions and entropy contributions in these non-compact systems. I also led experimental structural investigations using X-Ray or neutron scattering. I recently used computer simulations to revisit the application of Maxwell rigidity theory to various classes of disordered materials, among which Phase Change materials and cements, in relation with their aging behaviour. **1982-91: *Thermodynamics of alloys, metallurgy***. My most important result is to have proposed a method for calculating and analysing the configurational density of states and the entropy of alloys, using a Monte Carlo method. ### Career and Education: - Graduated in Chemical Engineering (Toulouse 1979) - Docteur d’Etat ès Sciences (PhD - Marseille 1988) - PostDoc at MPI für Eisenforschung (Düsseldorf, Germany, Humboldt Fellowship 1989-90) - CNRS researcher since October 1982 - Head of the Theory and Computer Simulation group at CINaM (2007-11, and 2013-17) **Contact:** <bichara@cinam.univ-mrs.fr>; +33 6 62 92 28 73; http://www.cinam.univ-mrs.fr/cinam/index.php

Publications

"roland-pellenq"
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Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

Lea Atmani , Pierre-Louis Valdenaire , Roland J.-M. Pellenq , Christophe Bichara , Henri van Damme
Energy & Fuels, 2020, 34 (2), pp.1537-1547. ⟨10.1021/acs.energyfuels.9b03681⟩
Article dans une revue hal-02491070v1
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Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions

Yann Magnin , Emmanuel Villermaux , Hakim Amara , Christophe Bichara , Roland J. M. Pellenq
Carbon, 2020, 159, pp.504-511. ⟨10.1016/j.carbon.2019.12.025⟩
Article dans une revue hal-02426040v1
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From cellulose to kerogen: molecular simulation of a geological process

Lea Atmani , Christophe Bichara , Roland J.-M. Pellenq , Henri van Damme , Adri van Duin
Chemical Science, 2017, 8 (12), pp.8325 - 8335. ⟨10.1039/C7SC03466K⟩
Article dans une revue hal-01724050v1

Magnetism as indirect tool for carbon content assessment in nickel nanoparticles

Y. Oumellal , Y. Magnin , A. Martínez de Yuso , J. Aguiar Hualde , H. Amara
Journal of Applied Physics, 2017, 122 (21), pp.213902. ⟨10.1063/1.5006138⟩
Article dans une revue hal-02465035v1

Fracture toughness anomalies: Viewpoint of topological constraint theory

Mathieu Bauchy , Bu Wang , Mengyi Wang , Yingtian Yu , Mohammad Javad Abdolhosseini Qomi
Acta Materialia, 2016, 121, pp.234-239. ⟨10.1016/j.actamat.2016.09.004⟩
Article dans une revue hal-01454996v1

Rigidity Transition in Materials: Hardness is Driven by Weak Atomic Constraints

M. Bauchy , M.J.A. Qomi , C. Bichara , F.J. Ulm , R.J-M. Pellenq
Physical Review Letters, 2015, 114, pp.125502
Article dans une revue hal-01228667v1

Structure and properties of nanoscale materials: theory and atomistic computer simulation

C. Bichara , P. Marsal , C. Mottet , R. Pellenq , F. Ribeiro
International Journal of Nanotechnology, 2012, 9 (3-7), pp.576-604. ⟨10.1504/IJNT.2012.045335⟩
Article dans une revue hal-00697530v1

Tight binding within the fourth moment approximation: Efficient implementation and application to liquid Ni droplet diffusion on graphene

J.H. Los , C. Bichara , R.-J.-M. Pellenq
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (8), pp.085455. ⟨10.1103/PhysRevB.84.085455⟩
Article dans une revue hal-00695996v1

Hydrogen storage enhanced in Li-doped carbon replica of zeolites : a possible route to achieve fuel cell demand

T. Roussel , C. Bichara , K.E. Gubbins , R.J.M. Pellenq
Journal of Chemical Physics, 2009, 130 (17), pp.174717
Article dans une revue hal-00413543v1

Experimental and atomistic simulation study of the structural and adsorption properties of Faujasite zeolite-templated nanostructured carbon materialst

T. Roussel , A. Didion , R.J.M. Pellenq , R. Gadiou , C. Bichara
Journal of Physical Chemistry C, 2007, 111, pp.15863
Article dans une revue hal-00386857v1

Structure of narrow-diameter single-wall carbon nanotubes grown in AlPO4-5 zeolite

T. Roussel , R.J.M. Pellenq , C. Bichara
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2007, 76, pp.235418
Article dans une revue hal-00386854v1

Selenium and carbon nanostructures in the pores of AlPO4-5

T. Roussel , C. Bichara , R.J.M. Pellenq
Adsorption - Journal of the International Adsorption Society, 2005, 11, pp.709-714
Article dans une revue hal-00015248v1

Réplique carbonée de la zéolithe EMT : Expériences et Simulations

T. Roussel , Fabrice Gaslain , R. Pellenq , Julien Parmentier , C. Bichara
22ème Réunion du Groupe Français des Zéolithes (GFZ), Mar 2006, La Rochelle, France
Communication dans un congrès hal-00268913v1