Thomas-Roussel-CV_23-11-2014.en

CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS -
INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA
THOMAS ROUSSEL
DOCTEUR ES. SCIENCES DES MATÉRIAUX
Theory and Simulation Dpt - ICMAB - Telephone : (+34) 631209822
ICMAB-CSIC Facsimile : (+34) 935929951
Campus de la UAB Internet : troussel@icmab.es
08193 Bellaterra – (SPAIN) hhtp://icmab.es/staff/detail/712
Date of Birth : May 07th 1978, French citizenship
Family Situation: 2 daughters (born the 22/09//09 and 26/08/14 Barcelona, Spain)
FORMER POSITIONS
– 10/2010 – 09/2013: JAEDoc associate researcher at ICMAB-CSIC with Dr. Jordi Faraudo at the Institut of
Material Sciences of Barcelona – Research Council Agency of Spain (ICMAB-CSIC), Spain. – (visiting
researcher since the 01/10/13).
– 02/2009 – 08/2010: Postdoctorate, with Dr. Lourdes Vega at MATGAS (2000 AIE), Barcelona, Spain.
– 09/2007 – 12/2008: Postdoctorate with Prof. Keith Gubbins at the CBE (NCSU): Dept. Chemical &
Biomolecular Engineering, North Carolina State University, USA.
– 10/2003 – 07/2007: Moniteur/Doctorant with Dr. Roland Pellenq and Dr. Christophe Bichara at CINAM :
Centre InterDisciplinaire de Nanosciences de Marseille, Département de Physique de la faculté des Sciences de
Luminy, Université de la Méditerranée - Aix-Marseille II, France.
MERITS
– JAE-Doc : three-years project co-funded by the Spanish government (CSIC) and the European Social Funds
(FSE). Projet title: Self-Assembly of organic molecules onto surfaces by simulation tools and thermodynamics
approach (2010-2013).
– One-year contract from the Spanish National Program Ingenio 2010: Consolider NANOSELECT.
Project title: Large scale modeling of nano-objets on surfaces. (05/2009)
– One year grant at North Carolina State University (NSF)
Project title: Thermodynamics and Diffusion properties of confined de fluids. (09/2007)
– Thesis Award of Sciences of the Université de la Méditerranée – Aix-Marseille II (27/11/2008).
– Teaching qualification from the French CNU – section 28 (2008) et en (2012).
– Three years PhD (MNRT) and Teaching Assistant Fellowship from the French Ministry of Research and
Education – Faculté des Sciences de Luminy, Université de la Méditerranée – Aix-Marseille II (2003-2006)
– Meritus Master degree grant (DEA Sciences des Matériaux) Department of Physics – Faculté des Sciences de
Luminy, Université de la Méditerranée – Aix-Marseille II (2002-2003).
EDUCATION
– 2003–2007 : DOCTORATE OF MATERIAL SCIENCES (Mention High Honors) (Faculté des Sciences de Luminy,
Université de la Méditerranée Aix-Marseille II)
Thesis Defense (14-05-2007) au Centre de Recherche en Matière Condensée et Nanosciences - CRMCN
Title: Numerical Simulation of Zeolite Templated Carbon: Structural and Adsorption Properties for Hydrogen
Storage Application
Thesis Co-supervisors: Dr. Christophe Bichara and Dr. Roland Pellenq
– 2003–2006 : Continuous Courses for Teaching Assistants (C.I.E.S. de Provence - Côte d’Azur-Corse).
– 2002–2003 : MASTER DEGREE OF MATERIALS SCIENCE: Surfaces – Interfaces : (Honors). (Faculté des
Sciences de Luminy, Université de la Méditerranée Aix-Marseille II).
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TEACHING DUTIES
– Teaching Assistant (Université de la Méditerranée (2003-2006)) :
(Courses for Teaching Assistants in the frame of the “Centre d'Initiation à l'Enseignement Supérieur
(C.I.E.S de Provence - Côte d’Azur-Corse)
Enseignements en 1ers cycle de la faculté des sciences de l’Université (96 heures équivalentes TP/an):
• 2003-2004 : Workshop and Tutorials – Electrokinetics and Optics DEUG SM, SV.
• 2004-2005 : Workshop (DEUG L2 Physics) and Tutorials (L1 Maths-Info.) Electrokinetics.
• 2005-2006 : Workshop of Electrokinetics and Computational Methods applied to Physics (L3).
– Responsibilities at the Université de la Méditerranée (2003-2007) :
– TA representative (Faculté des Sciences de Luminy (2004-2006)).
– Student representative for International Students Welcoming (Faculté des Sciences de Luminy,
Université de la Méditerranée) (rentrée 2006-2007).
LANGUAGES & COMPUTATIONAL SKILLS
– Languages: French, English, Spanish, and Catalan. German (7 years scholar level). Initiated to Chinese.
– Operating Systems: Unix (Linux), Mac OS X, Windows.
– General Molecular Simulation Software : GULP, NAMD, LAMMPS, Material Studio
– Programming: Fortran, C, C++, Javascript, J++, Matlab, Xmaple
EXPERIMENTS
– Adsorption isotherms of Hydrogen and Argon at low temperature to characterize carbon replicas of mesoporous
siliceous materials (MOC): SBA-15 and MCM-48. (Collaboration: Prof. Michel Bienfait, National program
ACI-HydroCar).
– Diffraction of neutron during the adsorption of Deuterium at very low temperature of the aforementioned
MOC (SBA-15 and MCM-48). D1B-CRG Beam line, ILL, Grenoble, France (Project coordinator: Prof. Michel
Bienfait ; local contact: Marc Johnson). see Roussel, T.; et al; Langmuir (2006), 22, 4614-4619.
– Diffraction of neutron during the adsorption of Deuterium at very low temperature in bundle of doped carbon
nanotubes, D1B-CRG Beam line, ILL, Grenoble, France (Project coordinator: Prof. Laurent Duclaux ; local
contact: Olivier Isnard).
OTHER FORMATIONS
– CCP5 and Marie Curie Actions ; "Methods in Molecular Simulation Summer School" ; University of Cardiff,
Wales - (9-17 juillet 2004)
– Summer-school GDR-DFT at Lyon - (4-8 Octobre 2004)
– Summer-School on Carbon nanotubes : From basic Research to Nanotechnology, Sozopol, Bulgarie - (21-31
Mai 2004)
– Accelrys Workshop: Introduction to the Materials Studio Tools Forcite, Sorption, GULP, DMol3, DPD and
ONETEP, (3/09/2009).
PARTICIPATION TO REVIEWING COMMITEE
– Reviewer: Phys.Chem.Chem.Phys., AicheJournal, Chem.Comm., J. Mat. Chem., Cryst. Eng.Comm., J.of.CO2
– Evaluation Committee for the “Agencia Nacional de Promoción Científica y Tecnológica (ANPCyT) de
Argentina” - 2014
ORGANISATION OF CONFERENCES
– 4-6/02/2004: GDR-DFT 2004 at the Agelonde Center - La Londe Les Maures (Var), with the TSN department
of CRMC-N (Centre de recherché en matière condense et nanosciences).
– 29/092004: ‘’Journée des Simulateurs et Théoriciens Marseillais’’.coordinator and webmaster.
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– 3-6/04/2006: Organisation of the ‘’Journées annuelles du Groupement Français d’Etude du Carbone’’ GFEC
(http://www/confs/gfec2006)
SCIENTIFIC PRODUCTION
– h-index : 9, Citations : 207
– 20 articles peer-reviewed (+2 under manuscript) / total de 28 documents
– 14 first quartile
– 51 oral presentations national and international congresses (+15 posters).
– 7 invited talks, 11 invited seminars in laboratories
PEER REVIEWED PUBLICATIONS
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[Quartil. IF:Impact Factor. Cites]
1. T. Roussel, C. Bichara and R. J.-M. Pellenq, “Adsorption of selenium and carbon in zeolites: A Tight-
Binding GCMC Study”, Adsorption, 11, 709-714 (2005). [Q2.IF :1.7. cites:5]
2. T. Roussel, J. Jagiello, R. J.-M. Pellenq, M. Thommes and C. Bichara, “Testing the feasibility of using the
Density Functional Theory route for pore size distribution calculations of ordered microporous carbons”,
Molecular Simulation, 32, 7, 551-555 (2006). [Q4.IF :1.1. cites:8]
3. T. Roussel, C. Bichara and R. J.-M. Pellenq, “A Grand Canonical Monte Carlo simulation study of carbon
structural and adsorption properties of in-zeolite templated carbon nanostructures’’, Carbon Nanotubes,
NATO Science Series: II Mathematics, Physics and Chemistry (Kluwer Acad. Publ.), 67 (2006).
ISBN:1-4020-4572-7
4. T. Roussel, R. J.-M. Pellenq, M. Bienfait, C. Vix-Guterl, R. Gadiou, F. Beguin and M. Johnson, “A
thermodynamic and neutron scattering study of hydrogen adsorption in two mesoporous ordered carbons”,
Langmuir, 22, 4614-4619 (2006). [Q1.IF:4.38. cites:26]
5. T. Roussel, C. Mottet and C. Bichara, “Local order in undercooled liquid metals : a tight binding molecular
dynamics approach”, 12th International Conference on Liquid and Amorphous Metals (LAM12), Metz
France, Journal of Non-Crystalline Solids, 353 (32-40): 3679-3683 (2007). [Q1.IF:1.7. cites:2]
6. T. Roussel, R. J.-M. Pellenq and C. Bichara, “Structure of narrow diameter single wall carbon nanotubes
grown in AlPO4-5”, Phys. Rev. B, 76, 235418 (2007). [Q1.IF:3.78. cites:8]
7. T. Roussel, A. Didion, R. J.-M. Pellenq, R. Gadiou, C. Bichara, and C. Vix-Guterl, “An experimental and
atomistic simulation study of the structural and adsorption properties of Faujasite zeolite-templated
nanostructured carbon materials”, J. Phys. Chem. C, 111, 43, 15863-15876 (2007). [Q1.IF :4.83. cites:29]
8. R. J.-M. Pellenq, T. Roussel and J.Puibasset, “Molecular simulations of water in hydrophobic microporous
solids”, Adsorption, 14, 4-5, 733-742, (2008). [Q2.IF :1.7. cites:17]
9. T. Roussel, C. Bichara, K.E. Gubbins and R. J.-M. Pellenq, “Hydrogen storage enhanced in Li-doped
carbon replica of zeolites: A possible route to achieve fuel cell demand” - Journal of Chemical Physics,
130, 17, 174717, (2009). [Q1.IF :3.14. cites:19]
10. Y.-C. Liu, Q. Chen, J.D. Moore, T.J. Roussel, Q. Wang, and K.E. Gubbins, “Crossover from Single-File to
Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures”, Diffusion
Fundamentals III - Leipziger Universitätsverlag, 11, 164-182, (2009) (online open access)
11. T. Roussel, C. Bichara, R. J.-M. Pellenq and K.E. Gubbins, “H2 Adsorption in Pristine and Li-Doped
Carbon Replicas of FAU and EMT Zeolites”, Characterisation of Porous Solids VIII, Book Series: Royal
Society of Chemistry Special Publications, 318, 32-39, (2009) ISBN:978-1-84755-904-3
12. JD. Moore, JC. Palmer, Y-C. Liu, T. Roussel, J.K. Brennan, K.E.Gubbins, “Diffusion in Ordered and
Disordered Microporous Carbons”, 7th International Symposium on Effects of Surface Heterogeneity in
Adsorption and Catalysis on Solids, 2009, Kazimierz Dolny Poland, Applied Surface Science, 256, 17,
5131-5136 (2010). [Q1. IF 2.5. cites : 21]

13. Y-C. Liu, J.D. Moore, TJ. Roussel, and Keith E. Gubbins, “Dual diffusion mechanism of argon confined in
single-walled carbon nanotube bundles”, Phys.Chem. Chem. Phys., 12, 25, 6632-6640 (2010) [Q1.IF :4.2.
cites:15]
14. Q. Chen, J.D. Moore, Y.-C. Liu, T. Roussel, Q. Wang, Wu T. and Keith E. Gubbins, “Transition from
single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes”, Journal of
Chemical Physics, 133, 9, 094501, (2010) [Q1.IF :3.14. cites:9]
15. S. Builes, T. Roussel, L.F. Vega, “Optimization of the Separation of Sulfur Hexafluoride and Nitrogen by
Selective Adsorption Using Monte Carlo Simulations”, AIChE J., 57, 962–974, (2011) [Q1.IF :2.58.
cites:9]
16. J.C. Palmer, J.D. Moore, T.J. Roussel, J.K. Brennan and K.E. Gubbins, “Adsorptive behavior of CO2, CH4
and their mixtures in carbon nanospace”, Phys. Chem. Chem. Phys., 13, 9, 3985-3996, (2011) [Q1.IF :4.2.
cites:15]
17. S. Builes, T. Roussel*, J. Parmentier, C. Ghimbeu, R. Gadiou, C. Vix-Guterl, L.F. Vega, “Microporous
carbon adsorbents with high CO2 capacities for industrial applications”, Phys. Chem. Chem. Phys., 13 (35)
16063-16070, (2011) [Q1.IF :4.2. cites:20]
18. J. Saiz-Poseu, A. Martínez-Otero, T. Roussel, J. K.-H. Hui, M.L. Montero, R. Urcuyo, M.J. MacLachlan, J.
Faraudo and D. Ruiz-Molina, “Self-assembly of a catechol-based macrocycle at the liquid-solid interface:
experiments and molecular dynamics simulations”, Phys. Chem. Chem. Phys., 14, 34, 11937-11943,
(2012) [Q1.IF :4.2. cites:7]
19. T. Roussel and L.F. Vega, “Modeling the Self-Assembly of Nano-Objects: Applications to supramolecular
organic monolayers adsorbed on metal surfaces”, J. Chem. Theory Comput., 9, 2161−2169 (2013)
[Q1.IF :5.3. cites:2]
20. T. Roussel, E. Barrena, C. Ocal and J. Faraudo, “Predicting supramolecular self-assembly on reconstructed
metal surfaces”, Nanoscale, 6, 7991−8001 (2014). [Q1.IF :6.7]
21. T. Roussel, T. Leoni, T. Lelaidier, A. Ranguis, O. Siri, C. Becker and J. Faraudo. “Dipole-Dipole versus
Surface Roughness: a Competitive Self-assembly of Organic Molecules on a Reconstructed Surface.'',
under manuscript.
22. B. Calmette, T. Roussel, J. Faraudo, and R. Coratger. “Substrate Mediated Molecular Self-Assembly of
TAB molecules on Silver (111) surface.“ under manuscript.
OTHER SCIENTIFC PRODUCTION
1. Rapport Final de l’Action Concertée Energie – (2003-2006) Juillet 2006 - Project PR1-2-‘’HYDROCAR’’ ;
Coordinateur: François Béguin (http://energie.cnrs.fr/rapport_AC_2003-2006/PR1-2.pdf) ‘’Stockage de
l'hydrogène dans des matériaux carbonés nanostructurés de porosité contrôlée’’
2. T. Roussel, C. Bichara, R. J-M. Pellenq, “An Atomistic Simulation Study of Carbon Nanostructure Growth
in the Porosity of Different Zeolites”, 2005 NSTI Nanotechnology Conference and Trade Show - NSTI
Nanotech 2005 Technical Proceedings , pp. 660-663, (2005)
3. T. Roussel, C. Bichara, R. J-M. Pellenq, “A grand canonical Monte-Carlo simulation of the textural,
mechanical and adsorption properties of faujasite zeolite carbon replica”, 2006 NSTI Nanotechnology
Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings 1 , pp. 158-161, (2006)
4. L. Duclaux, S. Los, M. Lettellier, P. Azaïs, R. Pellenq, T. Roussel, X. Fuhr. “Hydrogen adsorption in
microporous alkali-doped carbons (single-wall carbon nanotubes and activated carbons)“, WHEC 2006,
16th World Hydrogen Energy Conference, 4, 3080-3085, (2006).
5. T. Roussel and LF.Vega, “A State of The Art on CO2 Capture”, Internal Repport for MATGAS 2000 AIE
research center, (70 pages, 323 references), (2009)
6. T. Roussel, L.F. Vega, “The Self-Assembly of Nano-Objects code (SANO-Grid) using Grid Interpolation
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technique: Application to epitaxial organic monolayers adsorbed on metal surfaces”, Technical Proceedings
of the 2011 NSTI Nanotechnology Conference, NSTI-Nanotech, 2011, 2, pp.579-582, (2011)
ORAL COMMUNICATIONS
INVITED CONFERENCES:
i-1: Roland Pellenq; Thermodynamics of Confined Fluids in Porous Carbons. Ice Soot and Aviation, what Impact
on Environment, La-Londe-Les-Maures, France, (2004).
i-2: Roland Pellenq; Atomistic simulations of carbon materials and their adsorption propertie : from porous
carbons to zeolite-templated-carbon nanostructures. Corean-French Workshop, Daejeon, South-Corea,
(2005).
i-3: Roland Pellenq; Adsorption de H2 (Monte Carlo / dynamique moléculaire), Xe Journées Thématiques de
Chimie Théorique (2008) Adsorption de petites molécules – Stockage Centre Régional de Compétences en
Modélisation Moléculaire, Université Paul Cézanne, Marseille, France (2008).
i-4: Roland Pellenq; Plenary lecture Carbon09 conference, “Atomistic modeling of ordered and disordered
microporous carbons and their electronic, mechanical and adsorption properties" Biarritz, France (2009).
i-5: Roland Pellenq; Invited plenary lecture, Perspective in atomistic simulation of porous carbons and their
properties, Carbon2010 conference, Clemson US (2010).
i-6: Roland Pellenq; Nanoscale Simulations for Energy Storage Related Engineering Problems: the Case Study of
Nanoporous Carbons under the Nanoscope, Nanomeeting, 2011, Minsk, Belarus (2011).
i-7: T. Roussel and L.F. Vega, “Large-Scale Monte-Carlo Modeling of Organic Monolayer Self-Assembled on
Surfaces”. Invited talk at the workshop on “Advanced Functional nanocomposites by cooperative self-assembly
(NANOITSELF)”, Institute for Advanced Chemistry of Catalonia (IQAC), CSIC Barcelona, Spain.
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(2011)
i-8: T. Roussel, “Predicting the competitive and cooperative molecular self-assembly on surfaces”. International
workshop on Statistical Physics and Low Dimensional Systems (SPLDS), Abbaye des Prémontrés, Pont-à-
Mousson (Université Jean Lamour, Nancy), 22/05 (2014)
INTERNATIONAL AND NATIONAL CONFERENCES AND SEMINARS:
O1: T. Roussel, C. Bichara, R. J-M. Pellenq, ‘’A Grand Canonical Monte Carlo Simulation Study of Carbon
Nanostructures in Nanoporous Materials’’, Methods in Molecular Simulation Summer School - CCP5;
University of Cardiff, Wales, (2004).
O2: T. Roussel, C. Bichara, R. J-M. Pellenq, ‘’From synthesis to applications of nanostructured carbon and
related materials’’. 6th International Conference on Nanotechnology in Carbon: (www.cnrs-imn.
fr/Nanotec04) Batz-sur-Mer, (2004).
O3: T. Roussel, C. Bichara, R. J-M. Pellenq, ‘’A Grand Canonical Monte-Carlo Study of the Structural and
Adsorption Properties of Zeolite-Templated Carbon Nanostructures’’, Conférence annuelle du Groupe
Français d’Etude des Carbones (GFEC), Saint Agnan, (2005).
O4: T. Roussel, C. Bichara, R. J.-M. Pellenq, ‘’An Atomistic Simulation Study of Carbon Nanostructure
Growth in the Porosity of Different Zeolites’’, Nanotech 2005, Los Angeles, (2005).
O5: T. Roussel, C. Bichara, R. J.-M. Pellenq, ‘’A Grand Canonical Monte Carlo simulation study of carbon
structural and adsorption properties of in-zeolite templated carbon nanostructures’’ ; Carbon Nanotubes
Summer School: from basic Research to Nanotechnology, Sozopol, Bulgarie, (2005).
O6: T. Roussel, C. Bichara and R.J.-M. Pellenq, ‘’Incorporation du carbone sous forme vapeur dans les
microporosités de zéolithes’’, Journées de simulation numérique - JSNUM (2005).

Adsorption Properties of Zeolite-Templated Carbon Nanostructures’’. 13th International Symposium on
Intercalation compounds, Clermont-Ferrand, (2005).
Thermodynamic Properties of the Smallest Single Wall Carbon Nanotubes Templated from AlPO4-5’’,
Carbon-2005, Jongju, Corée du Sud, (2005).
O9: T. Roussel, R.J-M. Pellenq, C. Bichara, R. Gadiou, A. Didion, C.Vix-Guterl, ‘’A Grand Canonical Monte-
Carlo Simulation Study of Zeolite-Templated Carbon Replica’’, Carbon-2005, Jongju, Corée du Sud,
(2005).
O10: R. Gadiou, A. Didion, T. Roussel, M. Friebe, C. Vix-GuterL, R. J-M. Pellenq, C. Bichara, K Jurewicz, E.
Frackowiak, F. Beguin, ‘’Experimental and Theoretical Study of Hydrogen Storage in Carbon Replica of
Inorganic Porous Materials’’, Carbon-2005, Jongju, Corée du Sud, (2005).
O11: T. Roussel, R. J.-M. Pellenq, C. Bichara, R. Gadiou, A. Didion, C. Vix-Guterl, F. Gaslain, J. Parmentier, V.
Valtchev, J. Patarin, ‘’Zeolite-Templated Carbon Replica: A Grand Canonical Monte-Carlo Simulation
Study’’, Carbon for Energy Storage and Environmental Protection, Orléans, France, (2005).
O12: R. Gadiou, A. Didion , C. Vix-Guterl, R. J.-M. Pellenq, T. Roussel, C. Bichara, ‘’Experimental and
theoretical study of H2 storage on nanostructured carbon materials’’, E-MRS, Strasbourg, (2005).
O13: T. Roussel, R. J-M. Pellenq, C. Bichara, ‘’Le concept de distribution de tailles de pores dans les carbones,
DFT versus Monte-Carlo’’, Conférence annuelle du Groupe Français d’Etude des Carbones (GFEC), Giens,
(2006).
O14: T. Roussel, J.Jagiello, R. J.-M. Pellenq, M. Thommes, C. Bichara, ‘’The concept of pore size distribution in
porous carbons : testing the performance of the Density Functional Theory route on zeolite replica porous
carbons’’, Carbon-2006, Aberdeen, UK, (2006).
O15: R. J.-M. Pellenq, J. Fuhr, S. Jain, T. Roussel, C. Bichara, K. E. Gubbins, ‘’An atomistic simulation study of
the texture and adsorption properties of disordered porous carbons and ordered zeolite-grown carbon
nanostructures’’, At the Frontier of Condensed Matter III, Buenos Aires, (2006).
O16 : T. Roussel, C. Bichara, R. J-M. Pellenq, ‘’A grand canonical Monte-Carlo simulation of the textural,
mechanical and adsorption properties of faujasite zeolite carbon replica‘’, Nanotech 2006, (2006)
O17: T. Roussel, R.J.-M. Pellenq and C. Bichara; ‘’H2 Adsorption in Pristine and Li-Doped Carbon Replicas of
Zeolites’’, MRS – International Materials Research Conference Boston, US : Symposium S: Materials and
Technology for Hydrogen Storage, (2007).
O18: T. Roussel, J. Jagiello, R. J.-M. Pellenq, C. Bichara, Ordered Porous Carbons From Zeolites : ‘’Testing the
performance of the density Functional Theory for PSD Determination‘’. FOA9 : 9th International
Conference on Fundamentals of Adsorption, Giardini-Naxos - Sicile, Italie. 20-25 Mai (2007).
O19: T. Roussel, C. Bichara, R.J-M. Pellenq, K. Gubbins, ‘’Simulation Numérique de Répliques de zéolithes en
Carbone : Structures et Applications au Stockage d’hydrogene’’, JSNUM-2008, IFP, Paris, (2008).
O20: T. Roussel, C. Bichara, R.J-M. Pellenq, K. Gubbins, ‘’H2 Adsorption in pristine and Li-doped carbon
replicas of FAU and EMT zeolites’’ 8th International Symposium on the Characterization of Porous Solids
(COPS VIII), Edinburgh, UK, (2008).
O21: Y.-C. Liu, J.D. Moore, T. Roussel, Q. Chen, Q. Wang, K.E. Gubbins, ‘’Crossover from Fickian to Single-
File Diffusion of Fluids Confined in Carbon Nanotubes’’, AICHE 100, annual meeting, Philadelphia,
(2008)
O22: J.D. Moore, Q. Chen, T. Roussel, Y.-C. Liu, Q. Wang, K.E. Gubbins, ‘’Crossover from Fickian to Single-
File Diffusion For Binary Mixtures in Single-Walled Carbon Nanotubes’’, AICHE 100, annual meeting,
Philadelphia, (2008)
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O23: T. Roussel, J.C. Palmer, C. Bichara, R.JM. Pellenq, K.E. Gubbins, ‘’A Monte Carlo Study of Molecular
Selectivity of Binary Mixtures In Ordered and Disordered Nicroporous Carbon’’, AICHE 100, annual
meeting, Philadelphia, (2008)
O24: T. Roussel, CO2 Seminar series of MATGAS, “How can we Control the Porosity of Carbon Materials? -
Application to Hydrogen Storage – “, (21-01-2009), MATGAS, Bellaterra, Spain.
O25: T. Roussel and L.F. Vega, “Understanding the self-assembly of organic molecules onto surfaces by
simulation tools”, Jornada Interconsolider I-Math + Nanoselect, Centre de Recerca Matematica (CRM),
UAB, Barcelona (2009)
O26: Y-C. Liu, J.D. Moore , Q. Chen, T.J. Roussel, Q. Wang, and K. E. Gubbins, , “Crossover from Single-File
to Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures“,
Diffusion Fundamentals III, Leipziger Universitätsverlag, Athens, Greece, (2009)
O27: Qu Chen, Joshua D. Moore, Ying-Chun Liu, Thomas Roussel, Qi Wang, Keith E. Gubbins, ‘’Bimodal
Diffusion of Binary Lennard Jones Mixtures in Atomically Detailed Single-Walled Carbon
Nanotubes’’, Diffusion Fundamentals III, Leipziger Universitätsverlag, Athens, Greece, (2009)
O28: Ying-Chun Liu, Thomas J. Roussel, Joshua D. Moore, Qi Wang, Keith E. Gubbins, ‘’Dual-Mode Diffusion
of Argon Confined in Carbon Nanotube Bundles’’, Diffusion Fundamentals III, Leipziger
Universitätsverlag, Athens, Greece, (2009)
O29: Joshua D. Moore, Jeremy C. Palmer, Ying-Chun Liu, Thomas J. Roussel, John K. Brennan, Keith E.
Gubbins, Slow and Fast (Fickian) Diffusion Modes for Argon Confined in BPL Activated Carbon Diffusion
Fundamentals III, Leipziger Universitätsverlag, Athens, Greece, (2009)
O30: T. Roussel and L.F. Vega, “Understanding the self-assembly of organic molecules onto Metal surfaces”,
FisEs'2009 , Grupo de Fisica de Liquidos Complejos, Huelva, Spain, (2009)
O31: Joshua D. Moore, Ying-Chun Liu, Thomas J. Roussel, Jeremy C. Palmer and Keith E. ‘’Diffusion
Mechanisms of Fluids Confined in Carbon Nanotubes, Carbon Nanotube Bundles and Hierarchial Carbons:
Single-File, Fickian and Dual-Mode Diffusion’’, American Institute of Chemical Engineers Annual
Meeting – AICHE, Nashville, USA, (2009)
O32: T. Roussel, “Propriétés de stockage d’énergie et de capture de gaz à effet de serre des répliques en carbone
de zéolithes par une approche Monte-Carlo”, invited Seminar at Laboratoire des Colloïdes, Verres et
Nanomatériaux, Montpellier, France (2010)
O33: T. Roussel and L.F. Vega, “2D Grand Canonical Monte-Carlo for Self- Assembly of Nano-Objects (2D-GCMC-
SANO)”, JSNUM-2010, INSP - Jussieu, Universite Pierre & Marie-Curie, Paris, France (2010)
O34: T. Roussel and L.F. Vega, “Atomistic Self-Assembly of Nano-Objects on Large Scale”, Reunió Anual de la
Xarxa de Referencia de Química Teòrica i Computacional, UAB, Barcelona, Spain, (2010)
O35: Santiago Builes, Thomas Roussel, Camélia Ghimbeu, Julien Parmentier, Roger Gadiou, Cathie Vix-Guterl,
Lourdes F. Vega, “Adsorption of CO2 using Zeolite Templated Carbon”, Computational Carbon Capture,
CECAM-HQ-EPFL, Lausanne, Switzerland, (2010)
O36: T. Roussel and L.F. Vega, “A new transferable code to study 2D Self-Assembly of Nano-Objects: SANO-GRID”,
Annual meeting of the National research CONSOLIDER Nanoselect, Sant Feliu de Guíxols, Spain,
7
(2010)
O37: T. Roussel and L.F. Vega, “Large scale modeling of organic molecular beam epitaxy”, EMRS-2011, Nice,
France, (2011)
O38: T. Roussel and L.F. Vega, “Large-Scale Monte-Carlo Modeling of Organic Monolayer Self-Assembled on
Surfaces”. Invited talk at the workshop on “Advanced Functional nanocomposites by cooperative self-assembly
(NANOITSELF)”, Institute for Advanced Chemistry of Catalonia (IQAC), CSIC Barcelona,
Spain. (2011)

O39: T. Roussel and L.F. Vega, “The Self-Assembly of Nano-Objects code (SANO-Grid) using Grid
Interpolation technique: Application to epitaxial organic monolayers adsorbed on metal surfaces“, Nanotech
2011, Boston, USA
O40: T. Roussel, “Molecular Simulation of the Self-Assembly of Nano-Objects”, invited Seminar at the IM2NP
Institut Matériaux Microélectronique Nanoscience de Provence, Marseille, France. (26/06/2012).
O41: J. Saiz-Poseu, A. Martínez-Otero, T. Roussel, J. K.-H. Hui, M.L. Montero, R. Urcuyo, M.J. MacLachlan, J.
Faraudo and D. Ruiz-Molina, “Solvent-induced effects on the Self-assembly of a catechol Shiff-base
Macrocyle on Au(111)”, ICPOC21 – 21st IUPAC International Conference on Physical Organic Chemistry,
RSC, Durham University, UK, (9-13/09/2012).
O42: T. Roussel, “Simulations de l’Auto-Organisation Moléculaire de Monocouches Organiques Supportées”,
Invited Seminar at the CINaM, Centre Interdisciplinaire de Nanoscience de Marseille, Marseille, France.
(11/10/2012).
O43: T. Roussel, “Simulations Monte-Carlo de l’Auto-Organisation de Monocouches Organiques Supportées”,
Invited Seminar at CEMES, Centre d’Elaboration de Matériaux et d’Etudes Structurales, Toulouse, France.
(26/11/2012).
O44: T. Roussel, “Simulations de l’Adsorption de Molécules: Des Surfaces aux Systèmes Poreux.”, Invited
Seminar at CRMD, Centre de Recherche de la Matière Divisée, Orléans, France. (13/12/2012).
O45: T. Roussel, “Large scale Monte-Carlo Simulations of Self-Ordered Organic Monolayer on Metal Surfaces”,
Invited Seminar at Laboratoire de Chimie ENS de Lyon (15/03/2013).
O46: T. Roussel, “Large-scale Modeling of Supramolecular Self-Assembly on Reconstructed Gold Surfaces”,
Invited Seminar at the Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS) (03/12/2013).
O47: T. Roussel, “Modélisations depuis l’échelle atomique de l’élaboration de nouvelles structures auto-assemblées
et dirigées, à partir d’objets de taille nanométrique”, Invited Seminar at CEMES, Centre
d’Elaboration de Matériaux et d’Etudes Structurales, Toulouse, France. (26/01/2014).
O48: T. Roussel, “Simulations Monte Carlo de l’Auto-organisation de Monocouches Organiques Supportées”,
dans le cadre d’un Atelier du groupement de recherche ModMat (GDR 3532) sur les “Modélisation des
interactions intermoléculaires et molécule/surface", at the Institut de Physique et Chimie des Matériaux de
Strasbourg (IPCMS) (04/02/2014).
O49: T. Roussel, “Auto-organisation coopérative ou compétitive de monocouches organiques”, Invited Seminar
at Laboratoire de Physique Statistique (LPS), Département de Physique de l’École Normale Supérieure de
Paris (12/02/2014).
O50 : T. Roussel, “Predicting the competitive and cooperative molecular self-assembly on surfaces”. Invited
Seminar at l’ICMAB, Institut de Ciencia de Materiales de Barcelona, 28/06 (2014)
O51 : T. Roussel, (invited talk) “Predicting supramolecular self-assembly on reconstructed metal surfaces”,
Annual meeting of the National research CONSOLIDER Nanoselect, Sant Feliu de Guíxols, Spain, (2014)
8
* Contribution Orale donnée si soulignée
PRESENTATIONS POSTERS :
P1: T. Roussel, C. Bichara, R. J.-M. Pellenq, Fundamental of adsorption, ‘’Selenium and carbon adsorption in the
porosity of AlPO4-5’’, Sedona, US, (2004).
P2: T. Roussel, C. Bichara and RJM Pellenq, ‘’Adsorption of Selenium and Carbon in zeolites: A Tight-Binding
Grand Canonical Monte-Carlo Study’’, 8th International Conference on Fundamentals of Adsorption. (2005).
P3: T. Roussel, R.J.-M. Pellenq, C.Bichara, ‘’Etude par simulations Monte-Carlo de nano-structures de carbone
Synthétisées dans la porosité de la zéolithe EMT’’, Réunion annuelle du Groupement Français des
Zéolithes (GFZ), (2005).

P4: T. Roussel, R.J.-M. Pellenq, C.Bichara, ‘’Etude de nanostructures microporeuses carbonées à porosité
contrôlée par réplique de zéolithes : application au stockage d’hydrogène’’, Réunion annuelle du Groupement
Français d’étude du Carbone - GFEC - (2006)
P5: L. Duclaux, S.Los Szymon, M. Letellier, T. Roussel, J. Fuhr, R. J.-M. Pellenq, ‘’Hydrogen adsorption in
microporous alkali-doped carbons - single-Wall carbon nanotubes and activated carbons’’, World Hydrogen
Energy Conference, Lyon, (2006).
P6: C. Bichara, T. Roussel, RJ.M. Pellenq ,‘‘In AlPO4-5 grown Single Wall Nanotubes are defective’’, Atomic
Structure of Carbon Nanotubes - NT06 – 7th International Conference on the Sciences and Application of
Nanotubes, Nagano, Japan (2006).
P7: R. Gadiou, A. Didion, T. Roussel, M. Friebe, C. Vix-GuterL R. J-M. Pellenq, C. Bichara, F. Beguin,
‘’Experience et simulation du stockage de H2 dans des répliques de carbone issues de matrices
inorganiques’’, Colloque Energies du CNRS, Grenoble, (2005).
P8: T. Roussel, C. Bichara and R. J.-M. Pellenq, ‘’A Grand Canonical Monte-Carlo Simulation of the Textural,
Mechanical and Adsorption Properties of Faujasite zeolite Carbon Replica’’, Nanotech, Boston (US), (2006).
P9: C. Bichara, T. Roussel, RJ.M. Pellenq [XIII. Atomic Structure of Carbon Nanotubes]. NT06 - Seventh
International Conference on the Science and Application of Nanotubes, Nagano, Japan (June 2006) : “In
AlPO4-5 grown Single Wall Nanotubes are defective”
P10: T. Roussel and L.F. Vega, “A simplified Numerical tool to predict thermodynamicsof bi-molecular monolayer
self-assemblies onto surfaces”, Annual meeting of the National research CONSOLIDER Nanoselect, (2009)
P11: T. Roussel and L.F. Vega, “Self-Assembly of Nano-Objects onto Surfaces (SANOs): 2D Grand Canonical
Monte-Carlo approach”, International SOFT MATTER Conference, Granada, Spain, (2010)
P12: T. Roussel and L.F. Vega, “Large Scale Modeling of the Self-Assembly of Nano-Objects using a Grid
Interpolation technique”, XVII Congreso de Física Estadística Barcelona, Edificio de Física y Química,
Universidad de Barcelona, Spain, (2011).
P13: T. Roussel, E. Barrena, O. Carmen and J. Faraudo, “2D Supramolecular Self-Assembly on Gold
Reconstructed Surface”, Annual meeting of the National research CONSOLIDER Nanoselect, Sant Feliu de
Guíxols, Spain (1-4/07/2012).
P14: T. Roussel, E. Barrena, O. Carmen and J. Faraudo, “Large Scale Modeling and the Role of Reconstructed
Gold Surface on Tunable Supramolecular Nanostructures”, ICPOC21 – 21st IUPAC International Conference
on Physical Organic Chemistry, RSC, Durham University, UK, (9-13/09/2012).
P15: T. Roussel, T. Leoni, T. Lelaidier, A. Ranguis, O. Siri, C. Becker and J. Faraudo, “Hydrogen Bonds versus
Surface Roughness: a Competitive Self-assembly of Organic Molecules on a Reconstructed Surface”, Annual
meeting of the National research CONSOLIDER Nanoselect, Sant Feliu de Guíxols, Spain (14-16/07/2013).
PARTICIPATION A DES PROJETS DE RECHERCHE
PR1 – PROJECT TITLE: Large scale modeling of the self-assembly of organic molecules on surfaces.
Financial Entity: JAEDoc Program (co-funded by CSIC and the EU)
Principal Investigator: Dr. Jordi Faraudo
From: 01/10/2010 to: 30/09/2013
PR2 – PROJECT TITLE: Materiales avanzados y Nanotecnologías para dispositivos y sistemas eléctricos,
electrónicos y magnetoeletrónicos innovadores (NANOSELECT)
Financial Entity: CSIC, CSD2007-00041
Principal Investigator: Obradors Berenguer, Xavier
From: 01/10/2007 to: 29/11/2012
PR3 – PROJECT TITLE: Ayudas de apoyo a las actividades de grupos de investigación consolidados
Financial Entity: Generalitat de Catalunya, AGAUR, 2009SGR-666
9

Principal Investigator: Dr. Lourdes Vega Fernández
From: 01/02/2009 to: 30/09/2010
PR4 – PROJECT TITLE: Diseño racional de procesos y materiales para aplicaciones en energía y
nanotecnología
Financial Entity: Ministerio de Ciencia e Innovación. Proyecto CTQ2008-05370
Principal Investigator: Dr. Lourdes Vega Fernández
From: 01/01/2009 to: 31/12/2011
PR5 – PROJECT TITLE: Action Concertée Incitative Energie: Project PR1-2-HYDROCAR
Financial Entity: French Ministry of Research and Education
Principal Investigator: Dr. François Béguin
From: 01/01/2009 to: 31/12/2011
CONTACTS FOR SCIENTIFIC RECOMMENDATIONS:
Dr Roland Pellenq,
MultiScale Material Science for Energy and Environment (UMI CNRS/MIT)
Massachusetts Institute of Technology
77 Massachusettes Avenue, Cambridge, MA 02139, Boston (USA)
pellenq@mit.edu
Dr. Jordi Faraudo Dr. Carmen Ocal Esther Barrena
jfaraudo@icmab.es cocal@icmab.es ebarrena@icmab.es
ICMAB-CSIC ICMAB-CSIC ICMAB-CSIC
Campus de la UAB Campus de la UAB Campus de la UAB
08193 Bellaterra 08193 Bellaterra 08193 Bellaterra
Spain Spain Spain
CONTACTS FOR TEACHING RECOMMENDATION:
LoR and teaching certificates are addressed here:
https://webmail.icmab.es/home/troussel@icmab.es/Briefcase/CERTIFICATS%20ENSEIGNEMENTS
Contacts :
Prof. Charling Tao
Tsinghua Center for Astrophysics
Beijing, China
tao@in2p3.fr
Dr. Hubert Klein
CINAM UMR 7325 CNRS
case 913 campus de Luminy
klein@cinam.univ-mrs.fr
Dr. Carole Fauquet
CINAM UMR 7325 CNRS
case 913 campus de Luminy
fauquet@cinam.univ-mrs.fr
10

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