Electrochemical multiscale modeling

A. A. Franco, M. Gerard. Multiscale Model of Carbon Corrosion in a PEFC Coupling with Electrocatalysis and Impact on Performance Degradation, J. Electrochem. Soc. , 155, B367-B384 (2008). 

Franco AA, Gerard M (2008) Multiscale model of carbon corrosion in aPEFC coupling with electrocatalysis and impact on performance degradation. J Electrochem Soc 155 B367-B384... 

Franco AA (2010) A multiscale modeling liamework for the transient analysis of electrochemical power generators—From theory to the engineering practice, Habilitation Manuscript (H.D.R.), Universite Qaude Bernard Lyon 1. 

Multiscale Modeling, Fig. 2 Typical relevant scales for the simulation of an electrochemical power generator elementary reactirais and transport processes at the atom-istic/molecular level (nanoscale), electrochemical interfaces (e.g., polymer + water/catalyst) at the microscale, transport processes (e.g., in the electrode pores) at the mesoscale, and mechanical/thermal stresses at the device level (macroscale)... 

Multiscale Modeling, Fig- The indirect multiparadigm simulation method of electrochemical power generators... 

Franco has designed this model to coimect within a nonequilibrium thermodynamics framework atomistic phenomena (elementary kinetic processes) with macroscopic electrochemical observables (e.g., I-V curves, EIS, Uceii(t)) with reasonable computational efforts. The model is a transient, multiscale, and multiphysics single electrochemical cell model accounting for the coupling between physical mechanistic descriptions of the phenomena taking place in the different component and material scales. For the case of PEMFCs, the modeling approach can account for detailed descriptions of the electrochemical and transport mechanisms in the electrodes, the membrane, the gas diffusion layers and the channels H2, O2, N2, and vapor... 

For the case of batteries, the majority of the reported multiscale models focuses on the understanding of the operation and the impact of the stmctural properties of LiFeP04 or graphite electrodes onto the global cell efficiency. And in the other hand, quantum mechanics and molecular dynamics models focalize on the understanding of the impact of the materials chemistry onto their storage or lithium transport properties at the nanoscale. It is now crucial to develop multiscale models that are able to incorporate both stracture and chemical databases, in other words, that they are able to mimic the materials behavior in realistic electrochemical environments. Within this sense, further intercalation and conversion... 

Franco, A. A., Passot, S., Fugier, P. et al. 2009. PlCo catalysts degradation in PEFC environments Mechanistic insights I. Multiscale modeling./. Electrochem. Soc. 156 B410-B424. 

Very recently, Viswanathan et al. " developed a multiscale model for simulating linear sweep voltammetry of electrochemical solid-liquid interfaces of H2O on Pt(l 11) and on Pt3Ni(l 11) facets. In the model, DFT was used to parameterize the reaction kinetics KMC was used to capture the kinetic steps of the electrochemical oxidation, and conventional MC was used to equilibrate the surface between kinetic steps. The calculated cyclic voltammograms are in good agreement with experimental CV - CS d the experimental XPS results (Figure 8). 

Electrodeposition of copper on trenches of microchip interconnects is an important process in modern microelectronics. Thus, KMC models ° and KMC-based multiscale models ° ° have been used to investigate the nucle-ation, surface chemistry, and roughness evolution in this process. However, most KMC models of electrodeposition have not incorporated electrochemical influences and so will not be discussed here. Nonetheless, due to the success of KMC with other electrochemical systems, excellent future opportunities exist for applying KMC to electrodeposition processes. 

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