On the role of saturation in modeling ionic transport in the electrolyte of (Lithium ion) batteries

Salvadori, Alberto; Grazioli, Davide; Magri, M.; Geers, Mgd Marc; Danilov, Dmitri L.; Notten, Phl Peter

doi:10.1016/j.jpowsour.2015.06.061

Cited by 22 publications

(31 citation statements)

References 18 publications

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“…They are fueled by the continuous exothermic decomposition and reformation of the solid electrolyte interphase layer at negative electrode/electrolyte interface, inducing a complex chain of events up to battery explosion. Drops in concentrations at the same location, which have been predicted in the presence of fast charge/discharge processes [55,56], can trigger a similar series of events. Modeling and simulation of those mechanisms involve complex physical processes coupled across a wide range of length and time scales.…”

Section: Introductionmentioning

confidence: 64%

“…Danilov and Notten [63], while discussing numerical simulations stemming from the electroneutrality assumption, pointed out an unjustified electric field in spite a good estimation of the ionic concentration. More general formulations that do not account for electroneutrality in the set of balance equations are required in multi-scale approaches [67,68,55,56].Their description is thus postponed to section 5.…”

Section: Macroscopic Models For Liquid Electrolytes and Separatorsmentioning

confidence: 99%

“…A rigorous analysis of general principles of non-equilibrium thermodynamics [24,276] has been performed in [55,56]. The electrochemical potential was defined moving from the rate at which power is expended on a material region, in terms of mechanical contribution as well as of the power due to mass transport and to electromagnetic interactions.…”

Section: Ferguson and Bazantmentioning

confidence: 99%

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Computational modeling of Li-ion batteries

2016

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This review focuses on energy storage materials modeling, with particular emphasis on Li-ion batteries. Theoretical and computational analyses not only provide a better understanding of the intimate behavior of actual batteries under operational and extreme conditions, but they may tailor new materials and shape new architectures in a complementary way to experimental approaches. Modeling can therefore play a very valuable role in the design and lifetime prediction of energy storage materials and devices. Batteries are inherently multi-scale, in space and time. The macro-structural characteristic lengths (the thickness of a single cell, for instance) are order of magnitudes larger than the particles that form the microstructure of the porous electrodes, which in turn are scale-separated from interface layers at which atomistic intercalations occur. Multi-physics modeling concepts, methodologies, and simulations at different scales, as well as scale transition strategies proposed in the recent literature are here revised. Finally, computational challenges toward the next generation of Li-ion batteries are discussed.

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Section: Introductionmentioning

confidence: 64%

Section: Macroscopic Models For Liquid Electrolytes and Separatorsmentioning

confidence: 99%

Section: Ferguson and Bazantmentioning

confidence: 99%

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Computational modeling of Li-ion batteries

2016

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“…These events alter the material properties of the lithiated phase with respect to the pristine material, inducing a significant change in volume of the host particle with consequent generation of a stress field, which in turn influences the reaction kinetics and the mass transport. As described extensively in [44,52,53], the driving force for these phenomena is the jump in the electrochemical potential at the boundary of the particles, the location where they meet the electrolytic solution. Since this example intends to illustrate merely the effects of trapping, a rigorous treatment of Butler-Volmer boundary conditions is deferred to other publications [54].…”

Section: Li-ion Insertion In Storage Particlesmentioning

confidence: 99%

A coupled model of transport-reaction-mechanics with trapping. Part I – Small strain analysis

Salvadori

McMeeking

Grazioli

et al. 2018

Journal of the Mechanics and Physics of Solids

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A fully coupled model for mass and heat transport, mechanics, and chemical reactions with trapping is proposed. It is rooted in non-equilibrium rational thermodynamics and assumes that displacements and strains are small. Balance laws for mass, linear and angular momentum, energy, and entropy are stated. Thermodynamic restrictions are identified, based on an additive strain decomposition and on the definition of the Helmholtz free energy. Constitutive theory and chemical kinetics are studied in order to finally write the governing equations for the multi-physics problem. The field equations are solved numerically with the finite element method, stemming from a three-fields variational formulation. Three case-studies on vacancies redistribution in metals, hydrogen embrittlement, and the charge-discharge of active particles in Li-ion batteries demonstrate the features and the potential of the proposed model.

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“…The mathematical model here proposed accounts for diffusion of VEGFR2 along the cellular membrane and for ligands-receptors chemical reactions. It is framed in the mechanics and thermodynamics of continua, following a general description proposed in [8], and takes advantage of successful descriptions of physically similar systems [9,10]. The effect of the cell deformation on the diffusionreaction process on the membrane is here strongly simplified, surrogating the effects of the change in geometry on the chemodiffusive equations with a fictitious source term of ligands, detailed in Section 2.2.…”

Section: Introductionmentioning

confidence: 99%

Modeling and Simulation of VEGF Receptors Recruitment in Angiogenesis

Salvadori

Damioli

Ravelli

et al. 2018

Mathematical Problems in Engineering

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Angiogenesis, the process of new blood vessel formation from preexisting ones, plays a pivotal role in tumor growth. Vascular endothelial growth factor receptor-2 (VEGFR2) is the main proangiogenic tyrosine kinase receptor expressed by endothelial cells (ECs). VEGFR2 binds different ligands triggering vascular permeability and growth. VEGFR2-ligands accumulate in the extracellular matrix (ECM) and induce the polarization of ECs as well as the relocation of VEGFR2 in the basal cell membrane in contact with ECM. We propose here a multiphysical model to describe the dynamic of VEGFR2 on the plasma membrane. The governing equations for the relocation of VEGFR2 on the membrane stem from a rigorous thermodynamic setting, whereby strong simplifying assumptions are here taken and discussed. The multiphysics model is validated against experimental investigations.

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On the role of saturation in modeling ionic transport in the electrolyte of (Lithium ion) batteries

Cited by 22 publications

References 18 publications

Computational modeling of Li-ion batteries

Computational modeling of Li-ion batteries

A coupled model of transport-reaction-mechanics with trapping. Part I – Small strain analysis

Modeling and Simulation of VEGF Receptors Recruitment in Angiogenesis

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