Multiscale Modeling of Electrochemical Energy Conversion and Storage
Multiscale Modeling of Electrochemical Energy Conversion and Storage

Papers in international journals

 

[ART-063] A.A. Franco, A. Rucci, P.  Jankowski, D. Brandell, C. Frayret, M. Gaberscek,  P. Johansson, "Boosting Rechargeable Batteries from Multiscale Modeling: Myth or Reality?", Chemical Reviews, proposal accepted (2017) and full review submitted (2018).

 

[ART-062] C. Gaya, Y. Yin, A. Torayev, Y. Mammeri, A.A. Franco, "Investigation of bi-porous electrodes for lithium oxygen batteries", Electrochimica Acta, 279 (2018) 118.

 

[ART-061] A. Torayev, A. Rucci, P. Magusin, A. Demortière, V. De Andrade, C. Grey, C. Merlet, A.A.Franco, "Stochasticity of Pores Interconnectivity in Lithium Oxygen Batteries and Its Impact on the Variations in Electrochemical Performance ",  J. Phys. Chem. Letters9 (4) (2018) 791.

 
Link to the article in the journal webpage.
 

[ART-060] A. Ngandjong, A. Rucci, M. Maiza, G. Shukla, J. Vazquez-Arenas, A.A. Franco, "Towards A Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process With Performance At The Cell Level",  J. Phys. Chem. Letters, 8 (23) (2017) 5966.

 
Link to the article in the journal webpage.
 

[ART-059] Y. Yin, R. Zhao, R. Lelong, J. Ciger, A.A. Franco, "An Interactive and Immersive Virtual Reality Game for Teaching Electrochemical Energy Conversion and Storage", J. Chem. Education, submitted (2017).

 

[ART-058] Y. Yin, A. Torayev, C. Gaya, Y. Mammeri, A.A. Franco, "Linking the Performances of Li-O2 Batteries to Discharge Rate, Electrode and Electrolyte Properties through the Nucleation Mechanism of Li2O2", Journal of Physical Chemistry C, 121 (36) (2017) 19577.

 

Link to the article in the journal webpage. 

 

[ART-057] G. Shukla, D. Del Olmo Diaz, V. Thangavel, A.A. Franco, "Self-organization of Electroactive Suspensions in Discharging Slurry Batteries: A Mesoscale Modeling Investigation", ACS Applied Materials and Interfaces, 9(21) (2017) 17882

 

Link to the article in the journal webpage.

 

[ART-056] L.F. Lopes Oliveira, A.A. Franco, C. Jallut, D. Loffreda,  "Water Adsorption on Transition Metal Oxide Pure IrO2, RuO2 and Alloy RuxIr1-xO2 (110) Surfaces Investigated by Density Functional Theory", Journal of Physical Chemistry C, submitted (2017). 

 

[ART-055] Y. Yin, R. Zhao, Y. Deng, A.A. Franco, "Compactness of Lithium Peroxide Formed in Li-O2 Batteries and Its Link To Charge Transport Mechanism: Insights from Stochastic Simulations", J. Phys. Chem. Letters, 8(3) (2017) 599.

 

Link to the article in the journal webpage.

 

[ART-054] J.P. Chehab, A.A. Franco, Y. Mammeri, "Boundary control of the number of interfaces for the one-dimensional Allen-Cahn equation", Discrete and Continuous Dynamical Systems - Series S,  10 (1) (2017) 87.

 

Link to the article in the journal webpage.

 

[ART-053] V. Thangavel, K.H. Xue, Y. Mammeri, M.A. Quiroga, C. Guery, A. Mastouri, P. Johansson, M. Morcrette,  A.A. Franco, "A microstructurally resolved model for Li-S batteries assessing the impact of the cathode design on the discharge performance", J. Electrochem. Soc.163 (13) (2016) A2817.

 

Link to the article in the journal webpage and full article downloadable herebelow 

Thangavel, Xue, Mammeri, Quiroga, Mastouri, Guéry, Johansson, Morcrette & Franco - A Microstructurally Resolved Model for Li-S Batteries Assessing the Impact of the Cathode Design on the...
J. Electrochem. Soc.-2016-Thangavel-A281[...]
Document Adobe Acrobat [2.0 MB]

 

[ART-052] Y. Yin, C. Gaya, V. Thangavel, A. Torayev, A.A. Franco, "Impact of Li2O2 Particle Size on Li-O2 Battery Charge Process: Insights from a Multi-Scale Modeling Perspective", J. Phys. Chem. Letters, 7 (19) (2016) 3897. 

 

Link to the article in the journal webpage.

 

[ART-051] J. Vazquez-Arenas, G. Ramos-Sanchez, A.A. Franco, "A multi-scale model to account for the electrochemical response of the oxygen reduction reaction on highly active graphene nanosheets in alkaline conditions", Journal of Power Sources,  328 (2016) 492.

 

Link to the article in the journal webpage.

 

[ART-050] G. Blanquer, Y. Yin, M.A. Quiroga, A.A. Franco, "Modeling Investigation of the Local Electrochemistry in Lithium-O2 Batteries: a Kinetic Monte Carlo Approach", J. Electrochem. Soc., 163 (3) (2016) A329.

 

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Blanquer, Yin, Quiroga & Franco - Modeling investigation of the local electrochemistry in lithium-O2 batteries: a Kinetic Monte Carlo approach
J. Electrochem. Soc.-2016-Blanquer-A329-[...]
Document Adobe Acrobat [1.3 MB]

 

[ART-049] R. Ferreira de Morais,  A.A. Franco, P. Sautet, D. Loffreda, "How Does the Surface Structure of Pt-Ni Alloys Control Water and Hydrogen Peroxide Formation?", ACS Catalysis, 6 (9) (2016) 5641.

 

Link to the article in the journal webpage.

 

 

[ART-048] M.A. Quiroga, K. Malek,  A.A. Franco, "A multi-paradigm modeling investigation of membrane chemical degradation in PEM Fuel Cells"J. Electrochem. Soc., 163 (2) (2016) F59.

 

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Quiroga, Malek & Franco - A multi-paradigm modeling investigation of membrane chemical degradation in PEM Fuel Cells
J. Electrochem. Soc.-2016-Quiroga-F59-70[...]
Document Adobe Acrobat [1.5 MB]

 

[ART-047] S.K. Cheah, V. Bernardet, A.A. Franco, O. Lemaire, P. Gelin, "Effects of Structure and Surface Coverage on CO Oxidation Reaction on Carbon-Supported Pt Nanoparticles by Quadrupole Mass Spectrometry and Diffuse Reflectance FTIR Spectroscopy", Phys. Chem. Chem. Phys., 18 (2016) 15278.

 

 Link to the article in the journal webpage.

 

[ART-046] T. Jahnke, G. Futter, A. Latz, T. Malkow, G. Papakonstantinou, G. Tsotridis, A.A. Franco  et al., "Performance and degradation of Proton Exchange Membrane Fuel Cells: State of the art in modeling from atomistic to system scale", J. Power Sources, 304 (2016) 207. 

 

[ART-045] M.A. Quiroga,  A.A. Franco, "A multi-paradigm computational model of materials electrochemical reactivity for energy conversion and storage"J. Electrochem. Soc., 162 (7) (2015) E73.

 

  Link to the article in the journal webpage and full article downloadable herebelow

 

Quiroga & Franco - A Multi-Paradigm Computational Model of Materials Electrochemical Reactivity for Energy Conversion and Storage
Quiroga Franco - J. Electrochem. Soc.-2[...]
Document Adobe Acrobat [2.2 MB]

 

[ART-044] K. H. Xue, E. McTurk, L. Johnson, P.G. Bruce,  A.A. Franco, "A comprehensive model for non-aqueous lithium air batteries involving different reaction mechanisms"J. Electrochem. Soc., 162 (4) (2015) A614.

 

   Link to the article in the journal webpage and full article downloadable herebelow

 

Xue McTurk Johnson Bruce Franco - A comprehensive model for non-aqueous lithium air batteries involving different reaction mechanisms
Xue McTurk Johnson Bruce Franco - J. Ele[...]
Document Adobe Acrobat [725.1 KB]

 

[ART-043] K.H. Xue, L.R.C. Fonseca, A.A. Franco, "Conductivity of Li2O and Li2S grain boundaries: a theoretical study", Physical Review B, submitted (2015).

 

[ART-042] R. F. de Morais, A.A. FrancoP. Sautet, D. Loffreda, "Interplay between reaction mechanisms and hydroxyl species for water formation on Pt(111)", ACS Catalysis, 5 (2015) 1068.

 

    Link to the article in the journal webpage

 

[ART-041] D. D. Borges, A.A. Franco, K. Malek, G. Gebel, S. Mossa, "Morphology of supported Polymer Electrolyte ultra-thin films: a numerical study", Journal of Physical Chemistry C, 119 (2015) 1201.

 

     Link to the article in the journal webpage

 

[ART-040] R. F. de Morais, A.A. Franco, P. Sautet, D. Loffreda, "Coverage-dependent thermodynamics analysis of the formation of water and hydrogen peroxide on platinum model catalyst", Phys. Chem. Chem. Phys., 17 (2015) 11392-11400.  

 

Link to the article in the journal webpage

 

[ART-039] D. Gentilini, A. Gagliardi, A.A. Franco, F. Sauvage, A. Di Carlo, "A drift-diffusion study on charge unbalancing effects in Dye-Sensitized Solar Cells"Journal of the Electrochemical Society, 162 (10) (2015) H753-H758.

 

Link to the article in the journal webpage and full article downloadable herebelow

 

Gentilini, Gagliardi, Franco, Sauvage, Di Carlo - A drift diffusion study on charge unbalancing effects in Dye-Sensitized Solar Cells
Copyright (2015) The Electrochemical Society. This article may be downloaded for personal use only.
H753.full.pdf
Document Adobe Acrobat [690.9 KB]

 

[ART-038] M. Quiroga, K.H. Xue, T.K. Nguyen, H. Huang, M. Tulodziecki, A.A. Franco, "A multiscale model of electrochemical double layers in energy conversion and storage",  Journal of the Electrochemical Society, 161 (8) (2014) E3302-E3310.

 

      Link to the article in the journal webpage and full article downloadable herebelow

 

Quiroga, Xue, Nguyen, Huang, Tulodziecki, Franco - A Multiscale Model of Electrochemical Double Layers in Energy Conversion and Storage Devices
Copyright (2014) The Electrochemical Society. This article may be downloaded for personal use only.
Quiroga Xue Nguyen Tulodziecki Huang Fra[...]
Document Adobe Acrobat [499.1 KB]

 

[ART-037] S. Strahl, A. Husar, A.A. Franco, "Electrode structure effects on the performance of open-cathode Proton Exchange Membrane Fuel Cells: a multiscale modeling approach", International Journal of Hydrogen Energy,  39 (18) (2014) 9752-9767.

 

Link to the article in the journal webpage (available for download)

 

[ART-036] K.H. Xue, T.K. Nguyen, A.A. Franco, "Impact of the cathode microstructure on the discharge performance of lithium air batteries: a multiscale model", Journal of the Electrochemical Society, 161 (8) (2014) E3028-E3035.

 

Link to the article in the journal webpage and full article downloadable herebelow

 

Xue, Nguyen and Franco - Impact of the cathode microstructure on the discharge performance of lithium air batteries: a multiscale model
Copyright (2014) The Electrochemical Society. This article may be downloaded for personal use only.
Xue Nguyen Franco - JES 2014.pdf
Document Adobe Acrobat [727.4 KB]

 

[ART-035] A.A. Franco, K.H. Xue, "Carbon-based electrodes for lithium air batteries: scientific and technological challenges from a modeling perspective", ECS Journal of Solid State Science and Technology, 2 (10) (2013) M3084.

 

Link to the article in the journal webpage and full article downloadable herebelow

 

Franco and Xue - Carbon-Based Electrodes for Lithium Air Batteries: Scientific and Technological Challenges from a Modeling Perspective
Copyright (2013) The Electrochemical Society. This article may be downloaded for personal use only.
ECS J. Solid State Sci. Technol.-2013-Fr[...]
Document Adobe Acrobat [2.9 MB]

 

[ART-034] A.A. Franco, Multiscale modeling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges, RSC Advances, 3 (32) (2013) 13027-13058.

 

Link to the article in the journal webpage and full article downloadable herebelow 

 

Franco RSC Adv 2013 - Multiscale modeling and Numerical Simulation of Rechargeable Lithium Ion Batteries: Concepts, Methods and Challenges
Franco RSC Adv 2013.pdf
Document Adobe Acrobat [2.6 MB]

 

[ART-033] S.K. Cheah, V. Bernadet, A.A. Franco, O. Lemaire, P. Gelin,  “Study of CO and hydrogen interactions on carbon-supported Pt nanoparticles by quadrupole mass spectrometry and operando diffuse reflectance FTIR spectroscopy”, Journal of Physical Chemistry C, 117 (44) (2013) 22756.

 

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[ART-032] C. Robin, M. Gerard, A. A. Franco, P. Schott, “Multi-scale coupling between two dynamical models for PEMFC aging prediction”, International Journal of Hydrogen Energy, 38 (2013) 4675.

 

[ART-031] D. Damasceno Borges, A.A. Franco, K. Malek, G. Gebel,  S. Mossa,"Inhomogeneous transport in model hydrated polymer electrolyte supported ultrathin films", ACS Nano, 7 (8)  (2013) 6767.

 

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[ART-030] M. El Hannach, T. Soboleva, K. Malek,  A.A. Franco, M.Prat, J. Pauchet,  S. Holdcroft, “Characterization of pore network structure in catalyst layers of polymer electrolyte fuel cells”,  J. Power Sources, 247 (2014) 322.

 

        Link to the article

 

[ART-029] S. Dhurairajan, P. Giunta, V. Vetere, P. Maldivi, A.A. Franco, “Efficient and cyclic hydrogen evolution reaction mechanism on [Ni(PH2NH2)2]2+ catalysts: a theoretical and multiscale simulation study”, RSC. Adv., 4 (2014) 5177.

  

[ART-028] A.A. Franco, “A multiscale modeling framework for the numerical simulation of electrochemical devices for energy storage”, ECS Transactions, 45 (2013) 11.

 

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[ART-027] D. Damasceno Borges, K. Malek, S. Mossa, G. Gebel, A.A. Franco,“Effect of Surface Hydrophilicity on the Formation of Nafion Thin Film Inside PEMFC Catalyst Layers: A Computational Study”, ECS Trans., 45  (2013) 101.

 

Link to the article

 

[ART-026] L.F. Lopes Oliveira, C. Jallut, A.A. Franco, “A multiscale model for the transient analysis of PEM Water Electrolyzer Membrane-Electrodes Assemblies”, Electrochimica Acta110 (2013) 363.

 

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[ART-025] L.F. Lopes Oliveira, S. Laref, E. Mayousse, C. Jallut, A.A. Franco, "A multiscale physical model for the transient analysis of PEM Water Electrolyzer Anodes", Phys. Chem. Chem. Phys.,14 (2012)10215.

 

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[ART-024] S.K. Cheah, O. Sycardi, L. Guetaz, O. Lemaire, P. Gelin,  A.A. Franco, "CO impact on the stability properties of PtxCoy nanoparticles in PEMFC anodes: mechanistic insights from a combined experimental and modeling approach", J. Electrochem. Soc., 158 (11) (2011) B1358.

 

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[ART-023] K. Malek, A.A. Franco, "Microstructural resolved modeling of aging mechanisms in PEMFC", J. Phys. Chem. B, 115 (25) (2011) 8088.

 

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[ART-022] R. Ferreira de Morais, D. Loffreda, P. Sautet, A. A. Franco, “A Multi-scale Modeling Methodology to predict electrochemical observables from ab initio data: application to the ORR in a Pt(111)-based PEMFC", Electrochim. Acta, 56 (28) (2011) 10842 (paper invited).

 

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[ART-021] V. Parry, J-C. Joud, G. Berthomé, O. Lemaire, A. A. Franco, “XPS investigation of the PEMFC active layers aging: characterization of the mitigating role of an anodic CO contamination on cathode degradation”, J. Power Sources, 196 (5) (2011) 2530.

 

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[ART-020]  M. P. Eschenbach, R. Coulon, A. A. Franco, J. Kallo, W. G. Bessler, “Multi-scale simulation of fuel cells: from the cell to the system”, Solid State Ion., 192 (1) (2011) 615.

 

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[ART-019] A. Kachmar, V. Vetere, P. Maldivi, A. A. Franco, “Bio-inspired materials for H2 production: multi-scale mechanistic modeling of the underlying electrocatalytic processes”, J. Phys. Chem. A,114 (43) (2010) 11861.

 

[ART-018] M. A. Gabriel, T. Deustch, L. Genovese, G. Krosnicki, O. Lemaire, A. A. Franco, “Metallofullerenes as fuel cell electrocatalysts: a theoretical investigation of adsorbates on C59Pt”, Phys. Chem. Chem. Phys., 12 (2010) 9406.

 

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[ART-017]  M. A. Gabriel, T. Deustch, A. A. Franco, “Fullerene-based Materials as Catalysts for Fuel Cells”, ECS Trans., 25 (22) (2010) 1.

 

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[ART-016] R. Coulon, W. Bessler, A. A. Franco, “Modeling chemical degradation of a Polymer Electrolyte Membrane and its impact on Fuel Cell performance", ECS Trans., 25 (35) (2010) 259.

 

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[ART-015] S-K.Cheah, O. Lemaire, P. Gélin, A. A. Franco, “CO Induced Reconstruction of PtxCoy Electrocatalytic Nanoparticles in a PEM Fuel Cell Anode under transportation Operating Conditions”, ECS Trans., 25 (35) (2010) 275.

 

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[ART-014] R. Ferreira de Morais, D. Loffreda, P. Sautet, A. A. Franco, “Towards a Multi-scale Modeling Methodology for the Prediction of the Electro-activity of PEM Fuel Cell Catalysts”, ECS Trans., 25 (24) (2010) 167.

 

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[ART-013]  P. Fugier, S. Passot, N. Guillet, L. Guetaz, E. De Vito, S. Mailley, A.A. Franco, “PtxCoy catalysts degradation in PEFC environments: Mechanistic insights – Part II: MOCVD elaboration and electrochemical characterization”, J. Electrochem. Soc., 157 (6) (2010) B943.

 

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[ART-012] A. A. Franco, S. Passot, P.Fugier, E. Billy, N. Guillet, L. Guetaz, E. De Vito, S. Mailley, “PtxCoy catalysts degradation in PEFC environments: Mechanistic insights – Part I: Multi-scale modeling”, J. Electrochem. Soc., 156 (2009) B410.

 

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[ART-011] A. A. Franco, R. Coulon, R. Ferreira de Morais, S.-K.Cheah, A. Kachmar, M. A. Gabriel, “Multi-scale modeling-based prediction of PEM Fuel Cells MEA durability under automotive operating conditions", ECS Trans., 25 (1) (2009) 65.

 

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[ART-010] A. A. Franco, B. Barthe, L. Rouillon, O. Lemaire, “Mechanistic investigations of NO2 impact on ORR in PEM Fuel Cells: a coupled experimental and multi-scale modeling approach", ECS Trans., 25 (1) (2009) 1595.

 

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[ART-009] A.A. Franco, M. Guinard, B. Barthe, O. Lemaire, “Impact of carbon monoxide on PEFC catalyst carbon support degradation under current-cycled operating conditions”, Electrochim. Acta, 54 (22) (2009) 5267.

 

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[ART-008] P. M. Biesheuvel, A.A. Franco, M. Z. Bazant, “Diffuse charge effects in Fuel Cell membranes”, J. Electrochem.Soc., 156 (2) (2009) B225.

 

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[ART-007] A. A. Franco, S. Passot, P. Fugier, E. Billy, N. Guillet, L. Guetaz, E. De Vito, S. Mailley, “Transient multi-scale modeling of PtxCoy catalysts degradation in PEFC environments”, ECS Trans., 13 (17) (2008) 29.

 

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[ART-006] A.A. Franco, B. Barthe, M. Gerard, M. Guinard, O. Lemaire, “Carbon catalyst-support corrosion in Polymer Electrolyte Fuel Cells: mechanistic insights”, ECS Trans., 13 (15) (2008) 35.

 

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[ART-005] A.A. Franco, M. Gerard, “Transient model of carbon catalyst-support corrosion in a PEFC: multi-scale coupling with electro-catalysis and impact on performance degradation”, J. Electrochem. Soc., 155 (4) (2008) B367.

 

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[ART-004] A.A. Franco, “Transient multi-scale modeling of aging mechanisms in a Polymer Electrolyte Fuel Cell: an irreversible thermodynamics approach”, ECS Trans.6 (10) (2007) 1.

 

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[ART-003] A.A. Franco, M. Tembely, “Transient multi-scale model of aging mechanisms in a PEFC cathode”, J. Electrochem.Soc., 154 (7) (2007) B712.

 

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[ART-002] A.A. Franco, P. Schott, C. Jallut, B. Maschke, ”A multi-scale dynamic mechanistic model for transient analysis of PEFC”, Fuel Cells, 7 (2007) 99.

 

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[ART-001] A.A. Franco, P. Schott, C. Jallut, B. Maschke,”A dynamic mechanistic model of an electrochemical interface”, J. Electrochem.Soc., 153 (6) (2006) A1053.

 

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Contact

Alejandro A. Franco,

Full Professor & 

Junior Member of the 

Institut Universitaire de France

 

E-mail:

alejandro.franco@u-picardie.fr

Phone number:

+33 3 22 82 53 36

 

Institut Universitaire de France

 

&

 

Laboratoire de Réactivité et Chimie des Solides (LRCS)

Université de Picardie Jules Verne - CNRS / UMR 7314

33, rue St. Leu

Amiens, France

F-80039

 

&

 

Réseau sur le Stockage Electrochimique de l'Energie (RS2E)

FR CNRS 3459

France

 

&

 

ALISTORE-ERI, European Research Institute

FR CNRS 3104

France

 

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