Abstract
Devices for electrochemical energy conversion and storage exist at different levels of development, from the early stages of R&D to mature and deployed technologies. Thanks to the very significant progresses achieved in the field of computational science over the past few decades, multiscale modeling and numerical simulation are emerging as powerful tools for in silico studies of mechanisms and processes in these devices. These innovative approaches allow linking the chemical/microstructural properties of materials and components with their macroscopic efficiency. In combination with dedicated experiments, they can potentially provide tremendous progress in designing and optimizing the next-generation electrochemical cells. This chapter provides a comprehensive overview of the theory and practical aspects of integrative multiscale modeling tools within the context of fuel cells and rechargeable batteries. Additionally, the chapter discusses technical dreams and methodological challenges that computational science is facing today in order to help developing efficient, durable, and low-cost electrochemical energy devices but also to trigger major technological breakthroughs.
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References
Franco A (ed) (2015) Rechargeable lithium batteries: from fundamentals to applications. Elsevier
Franco AA (ed) (2013) Polymer electrolyte fuel cells: science, applications, and challenges. CRC Press
Franco AA (2013) Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges. RSC Adv 3(32):13027–13058
Haddad L, Duprat G, Seuil (2006) Mondes: Mythes et Images de l’Univers
Couenne F, Jallut C, Maschke B, Breedveld P, Tayakout M (2006) Math Comput Modell Dyn Syst 12(2–3):159
Franco AA, Schott P, Jallut C, Maschke B (2007) A multi-scale dynamic mechanistic model for the transient analysis of PEFCs. Fuel Cells 7(2):99–117
Bessler WG, Gewies S, Vogler M (2007) A new framework for physically based modeling of solid oxide fuel cells. Electrochim Acta 53(4):1782–1800
Wang CY, Srinivasan V (2002) Computational battery dynamics (CBD)—electrochemical/thermal coupled modeling and multi-scale modeling. J Power Sources 110(2):364–376
Methekar RN, Northrop PW, Chen K, Braatz RD, Subramanian VR (2011) Kinetic Monte Carlo simulation of surface heterogeneity in graphite anodes for lithium-ion batteries: passive layer formation. J Electrochem Soc 158(4):A363–A370
Quiroga MA, Franco AA (2015) A multi-paradigm computational model of materials electrochemical reactivity for energy conversion and storage. J Electrochem Soc 162(7):E73–E83
Andreaus B, Maillard F, Kocylo J, Savinova ER, Eikerling M (2006) Kinetic modeling of COad monolayer oxidation on carbon-supported platinum nanoparticles. J Phys Chem B 110(42):21028–21040
De Morais RF, Sautet P, Loffreda D, Franco AA (2011) A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: application to the oxygen reduction reaction in a Pt (111)-based polymer electrolyte membrane fuel cell. Electrochim Acta 56(28):10842–10856
Fantauzzi D, Zhu T, Mueller JE, Filot IA, Hensen EJ, Jacob T (2015) Microkinetic modeling of the oxygen reduction reaction at the Pt (111)/gas interface. Catal Lett 145(1):451–457
Eikerling MH, Malek K, Wang Q (2008) Catalyst layer modeling: structure, properties and performance. In: PEM fuel cell electrocatalysts and catalyst layers. Springer, London, pp 381–446
Franco AA, Frayret C (2014) Modeling in the design of batteries for large and medium-scale energy storage, book chapter. In: Menictas C, Skyllas-Kazacos M, Lim TM (eds) Advances in batteries for large- and medium-scale energy storage. Elsevier/Woodhead, Cambridge
Sheppard D, Terrell R, Henkelman G (2008) Optimization methods for finding minimum energy paths. J Chem Phys 128(13):134106
Henkelman G, Uberuaga BP, Jónsson H (2000) A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113(22):9901–9904
Henkelman G, Jónsson H (2000) Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys 113(22):9978–9985
Ferreira de Morais R, Franco AA, Sautet P, Loffreda D (2015) Interplay between reaction mechanism and hydroxyl species for water formation on Pt (111). ACS Catal 5(2):1068–1077
Yu Y, Zuo Y, Zuo C, Liu X, Liu Z (2014) A hierarchical multiscale model for microfluidic fuel cells with porous electrodes. Electrochim Acta 116:237–243
Malek K, Franco AA (2011) Microstructure-based modeling of aging mechanisms in catalyst layers of polymer electrolyte fuel cells. J Phys Chem B 115(25):8088–8101
Kim GH, Smith K, Lee KJ, Santhanagopalan S, Pesaran A (2011) Multi-domain modeling of lithium-ion batteries encompassing multi-physics in varied length scales. J Electrochem Soc 158(8):A955–A969
Prigogine I (1967) Introduction to thermodynamics of irreversible processes, vol 1, 3rd edn. Interscience, New York
Georgiadis MC, Myrian S, Efstratios N, Gani R (2002) Comput Chem Eng 26:735
Franco AA (2005) A physical multi-scale model of the electrochemical dynamics in a polymer electrolyte fuel cell—an infinite dimensional Bond Graph approach. PhD Thesis Université Claude Bernard Lyon-1 (France) no. 2005LYO10239
Bozic S, Kondov I (2012). In: Cunningham P, Cunningham M (eds) eChallenges e-2012 conference proceedings. IIMC International Information Management Corporation
Elwasif WR, Bernholdt DE, Pannala S, Allu S, Foley SS (2012) 2012 IEEE 15th international conference on computational science and engineering, cse, pp 102–110
Franco AA (2014) Physical modeling and numerical simulation of direct alcohol fuel cells. In Direct alcohol fuel cells. Springer, Netherlands, pp 271–319
Hu G, Li G, Zheng Y, Zhang Z, Xu Y (2014) J Energy Inst 87:163
Song D, Wang Q, Liu Z, Eikerling M, Xie Z, Navessin T, Holdcroft S (2005). A method for optimizing distributions of Nafion and Pt in cathode catalyst layers of PEM fuel cells. Electrochimica Acta 50(16):3347–3358
Moore M, Wardlaw P, Dobson P, Boisvert JJ, Putz A, Spiteri RJ, Secanell M (2014) Understanding the effect of kinetic and mass transport processes in cathode agglomerates. J Electrochem Soc 161(8):E3125–E3137
Xing L et al (2014) Numerical investigation of the optimal Nafion® ionomer content in cathode catalyst layer: An agglomerate two-phase flow modelling. Int J Hydr En 39:9087–9104
Dargaville S, Farrell TW (2010) Predicting active material utilization in LiFePO4 electrodes using a multiscale mathematical model. J Electrochem Soc 157(7):A830–A840
Zhang X, Ostadi H, Jiang K, Chen R (2014) Reliability of the spherical agglomerate models for catalyst layer in polymer electrolyte membrane fuel cells. Electrochimica Acta 133:475–483
Roberts SA, Brunini VE, Long KN, Grillet AM (2014) A framework for three-dimensional mesoscale modeling of anisotropic swelling and mechanical deformation in lithium-ion electrodes. J Electrochem Soc 161(11):F3052–F3059
Kriston A, Pfrang A, Popov BN, Boon-Brett L (2014) Development of a full layer pore-scale model for the simulation of electro-active material used in power sources. J Electrochem Soc 161(8):E3235–E3247
Liu Z, Battaglia V, Mukherjee PP (2014) Mesoscale elucidation of the influence of mixing sequence in electrode processing. Langmuir 30(50):15102–15113
Sanyal J, Goldin GM, Zhu H, Kee RJ (2010) A particle-based model for predicting the effective conductivities of composite electrodes. J Power Sources 195(19):6671–6679
Gawel DA, Pharoah JG, Beale SB (2015) Development of a SOFC performance model to analyze the powder to power performance of electrode microstructures. ECS Trans 68(1):1979–1987
Kong W, Zhang Q, Gao X, Zhang J, Chen D, Su S (2015) A method for predicting the tortuosity of pore phase in solid oxide fuel cells electrode. Int J Electrochem Sci 10:5800–5811
Bertei A, Pharoah JG, Gawel DAW, Nicolella C (2014) A particle-based model for effective properties in infiltrated solid oxide fuel cell electrodes. J Electrochem Soc 161(12):F1243–F1253
Grew KN, Chiu WK (2012) A review of modeling and simulation techniques across the length scales for the solid oxide fuel cell. J Power Sources 199:1–13
Cai Q, Adjiman CS, Brandon NP (2011) Modelling the 3D microstructure and performance of solid oxide fuel cell electrodes: computational parameters. Electrochim Acta 56(16):5804–5814
Armand M, Tarascon JM (2008) Building better batteries. Nature 451(7179):652–657
Kamaya N et al (2011) A lithium superionic conductor. Nat Mater 10:682
Huang H (2014) MSc. thesis, Université de Picardie Jules Verne, Amiens, France
Cundall PA, Strack ODL (1979) A distinct element method for modeling granular assemblies. Geotechnique 29:47–65
Nishida Y, Itoh S (2011) A modeling study of porous composite microstructures for solid oxide fuel cell anodes. Electrochimica Acta 56(7):2792–2800.
Nguyen TK, Huang H, Franco AA (2015) Paper in preparation
Malek K, Eikerling M, Wang Q, Navessin T, Liu Z (2007) Self-organization in catalyst layers of polymer electrolyte fuel cells. J Phys Chem C 111(36):13627–13634
Malek K, Mashio T, Eikerling M (2011) Microstructure of catalyst layers in PEM fuel cells redefined: a computational approach. Electrocatalysis 2(2):141–157
Cheng CH, Malek K, Djilali N (2008) The effect of Pt cluster size on micro-morphology of PEMFC catalyst layers-a molecular dynamics simulation. ECS Trans 16(2):1405–1411
Franco AA, Gerard M (2008) Multiscale model of carbon corrosion in a PEFC: coupling with electrocatalysis and impact on performance degradation. J Electrochem Soc 155(4):B367–B384
Franco AA, Passot S, Fugier P, Anglade C, Billy E, Guétaz L, Fugier P, Mailley S (2009) PtxCoy catalysts degradation in PEFC environments: mechanistic insights I. multiscale modeling. J Electrochem Soc 156(3):B410–B424
Coulon R, Bessler W, Franco AA (2010) Modeling chemical degradation of a polymer electrolyte membrane and its impact on fuel cell performance. ECS Trans 25(35):259–273
Franco AA, Coulon R, de Morais RF, Cheah SK, Kachmar A, Gabriel MA (2009) Multi-scale modeling-based prediction of PEM Fuel Cells MEA durability under automotive operating conditions. ECS Trans 25(1):65–79
Cheah SK, Sicardy O, Marinova M, Guetaz L, Lemaire O, Gélin P, Franco AA (2011) CO impact on the stability properties of PtxCoy nanoparticles in PEM fuel cell anodes: mechanistic insights. J Electrochem Soc 158(11):B1358–B1367
Franco AA (2007) Transient multi-scale modelling of ageing mechanisms in a polymer electrolyte fuel cell: an irreversible thermodynamics approach. ECS Trans 6(10):1–23
Franco AA, Tembely M (2007) Transient multiscale modeling of aging mechanisms in a PEFC cathode. J Electrochem Soc 154(7):B712–B723
Franco AA (2012) PEMFC degradation modeling and analysis, book chapter. In: Hartnig C, Roth C (eds) Polymer electrolyte membrane and direct methanol fuel cell technology (PEMFCs and DMFCs)—Vol 1: fundamentals and performance. Woodhead, Cambridge
Quiroga MA, Malek K, Franco AA (2015) J Electrochem Soc, in press.
Strahl S, Husar A, Franco AA (2014) Electrode structure effects on the performance of open-cathode proton exchange membrane fuel cells: a multiscale modeling approach. Int J Hydrogen Energy 39(18):9752–9767
Franco AA, Xue KH (2013) Carbon-based electrodes for lithium air batteries: scientific and technological challenges from a modeling perspective. ECS J Solid State Sc Tech 2(10):M3084–M3100
Xue KH, Nguyen TK, Franco AA (2014) Impact of the cathode microstructure on the discharge performance of lithium air batteries: a multiscale model. J Electrochem Soc 161(8):E3028–E3035
Bevara V, Andrei P (2014) Changing the cathode microstructure to improve the capacity of Li-air batteries: theoretical predictions. J Electrochem Soc 161(14):A2068–A2079
Olivares-Marín M, Palomino P, Enciso E, Tonti D (2014) Simple method to relate experimental pore size distribution and discharge capacity in cathodes for Li/O2 batteries. J Phys Chem C 118(36):20772–20783
Weber AZ, Mench MM, Meyers JP, Ross PN, Gostick JT, Liu Q (2011) Redox flow batteries: a review. J Appl Electrochem 41(10):1137–1164
Duduta M et al (2011) Semi‐Solid lithium rechargeable flow battery. Adv Energy Mater, 1(4):511–516
Hamelet S et al (2012) Non-aqueous Li-based redox flow batteries. J Electrochem Soc 159(8):A1360–A1367
Hamelet S, Larcher D, Dupont L, Tarascon JM (2013) Silicon-based non aqueous anolyte for li redox-flow batteries. J Electrochem Soc 160(3):A516–A520.
Brunini VE, Chiang YM, Carter WC (2012) Modeling the hydrodynamic and electrochemical efficiency of semi-solid flow batteries. Electrochimica Acta 69:301–307
Smith KC, Chiang YM, Carter WC (2014) Maximizing energetic efficiency in flow batteries utilizing non-Newtonian fluids. J Electrochem Soc 161(4):A486–A496
Grinberg L, Karniadakis G, Insley JA, Papka ME Brown University and Argonne National Laboratory. https://www.youtube.com/watch?v=tBga86M9Gm4 and https://www.youtube.com/watch?v=0hibGZi8TWs
Franco AA et al (2015) WONDERFUL project (Conseil Régional de Picardie and European Regional Development Fund)
Hoogerbrugge PJ, Koelman JMVA (1992) Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys Lett 19(3):155
Darling RM, Meyers JP (2003) Kinetic model of platinum dissolution in PEMFCs. J Electrochem Soc 150(11):A1523–A1527
Fowler MW, Mann RF, Amphlett JC, Peppley BA, Roberge PR (2002) Incorporation of voltage degradation into a generalised steady state electrochemical model for a PEM fuel cell. J Power Sources 106(1):274–283
Baxter SF, Battaglia VS, White RE (1999) Methanol fuel cell model: anode. J Electrochem Soc 146(2):437–447
Bao C, Bessler WG (2015) Two-dimensional modeling of a polymer electrolyte membrane fuel cell with long flow channel. Part I. model development. J Power Sources 275:922–934
Zhang H, Haas H, Hu J, Kundu S, Davis M, Chuy C (2013) The impact of potential cycling on PEMFC durability. J Electrochem Soc 160(8):F840–F847
Biesheuvel PM, Franco AA, Bazant MZ (2009) Diffuse charge effects in fuel cell membranes. J Electrochem Soc 156(2):B225–B233
Franco AA, Schott P, Jallut C, Maschke B (2006) A dynamic mechanistic model of an electrochemical interface. J Electrochem Soc 153(6):A1053–A1061
Quiroga MA, Xue KH, Nguyen TK, Tułodziecki M, Huang H, Franco AA (2014) A multiscale model of electrochemical double layers in energy conversion and storage devices. J Electrochem Soc 161(8):E3302–E3310
Damasceno Borges D, Franco AA, Malek K, Gebel G, Mossa S (2013) Inhomogeneous transport in model hydrated polymer electrolyte supported ultrathin films. ACS Nano 7(8):6767–6773
Borges DD (2013) Etude computationnelle de la formation d’un film ultra-mince de Nafion à l’intérieur d’une couche catalytique de PEMFC. Doctoral dissertation, Université de Grenoble
Damasceno Borges D, Gebel G, Franco AA, Malek K, Mossa S (2014) Morphology of supported polymer electrolyte ultrathin films: a numerical study. J Phys Chem C 119(2):1201–1216
Van der Ven A, Ceder G (2000) Lithium diffusion in layered Li x CoO2. Electrochem Solid-State Lett 3(7):301–304
Zhdanov VP (2007) Simulations of processes related to H2–O2 PEM fuel cells. J Electroanal Chem 607(1):17–24
Zhdanov VP, Kasemo B (2003) Role of the field fluctuations in electrochemical reactions. Appl Surf Sci 219(3):256–263
Blanquer G, Yin Y, Quiroga M, Franco AA (2015) J Electrochem Soc (Submitted)
Xue KH, McTurk E, Johnson L, Bruce PG, Franco AA (2015) A comprehensive model for non-aqueous lithium air batteries involving different reaction mechanisms. J Electrochem Soc 162(4):A614–A621
Malek K, Maine E, McCarthy IP (2014) A typology of clean technology commercialization accelerators. J Eng Tech Manage 32:26–39
Franco AA, Guinard M, Barthe B, Lemaire O (2009) Impact of carbon monoxide on PEFC catalyst carbon support degradation under current-cycled operating conditions. Electrochim Acta 54(22):5267–5279
Parry V, Berthomé G, Joud JC, Lemaire O, Franco AA (2011) XPS investigations of the proton exchange membrane fuel cell active layers aging: characterization of the mitigating role of an anodic CO contamination on cathode degradation. J Power Sources, 196(5):2530–2538
Engl T, Käse J, Gubler L, Schmidt TJ (2014) On the positive effect of CO during start/stop in high-temperature polymer electrolyte fuel cells. ECS Electrochem Lett 3(7):F47–F49
Franco A, Lemaire O, Escribano S (2014) US Patent 8,871,399. Washington, DC: US Patent and Trademark Office.
Franco AA, Lemaire O, Escribano S (2008) FR patent EN 08. 50875
Islam MS, Fisher CA (2014) Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties. Chem Soc Rev 43(1):185–204
Morgan D, Van der Ven A, Ceder G (2004) Li conductivity in Li x MPO 4 (M = Mn, Fe, Co, Ni) olivine materials. Electrochem Solid-State Lett 7(2):A30–A32
Danilov D, Niessen RAH, Notten PHL (2011) Modeling all-solid-state Li-ion batteries. J Electrochem Soc 158(3):A215–A222
Costamagna P, Costa P, Arato E (1998) Some more considerations on the optimization of cermet solid oxide fuel cell electrodes. Electrochimica Acta 43(8):967–972
Bertei A, Nucci B, Nicolella C (2013) Microstructural modeling for prediction of transport properties and electrochemical performance in SOFC composite electrodes. Chem Eng Sci 101:175–190
Franco AA, Thouvenin I et al (2014) MASTERS project (Conseil Régional de Picardie and European Regional Development Fund)
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Franco, A.A. (2016). Fuel Cells and Batteries In Silico Experimentation Through Integrative Multiscale Modeling. In: Franco, A., Doublet, M., Bessler, W. (eds) Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage. Green Energy and Technology. Springer, London. https://doi.org/10.1007/978-1-4471-5677-2_6
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