Multiscale modeling and characterization for performance and safety of lithium-ion batteries (original) (raw)

Safer Batteries through Coupled Multiscale Modeling

Procedia Computer Science, 2015

Batteries are highly complex electrochemical systems, with performance and safety governed by coupled nonlinear electrochemical-electrical-thermalmechanical processes over a range of spatiotemporal scales. We describe a new, open source computational environment for battery simulation known as VIBE-the Virtual Integrated Battery Environment. VIBE includes homogenized and pseudo-2D electrochemistry models such as those by Newman-Tiedemann-Gu (NTG) and Doyle-Fuller-Newman (DFN, a.k.a. DualFoil) as well as a new advanced capability known as AMPERES (Advanced MultiPhysics for Electrochemical and Renewable Energy Storage). AMPERES provides a 3D model for electrochemistry and full coupling with 3D electrical and thermal models on the same grid. VIBE/AMPERES has been used to create three-dimensional battery cell and pack models that explicitly simulate all the battery components (current collectors, electrodes, and separator). The models are used to predict battery performance under normal operations and to study thermal and mechanical response under adverse conditions.

Development of Experimental Techniques for Parameterization of Multi-scale Lithium-ion Battery Models

Journal of The Electrochemical Society, 2020

Presented here, is an extensive 35 parameter experimental data set of a cylindrical 21700 commercial cell (LGM50), for an electrochemical pseudo-two-dimensional (P2D) model. The experimental methodologies for tear-down and subsequent chemical, physical, electrochemical kinetics and thermodynamic analysis, and their accuracy and validity are discussed. Chemical analysis of the LGM50 cell shows that it is comprised of a NMC 811 positive electrode and bi-component Graphite-SiOx negative electrode. The thermodynamic open circuit voltages (OCV) and lithium stoichiometry in the electrode are obtained using galvanostatic intermittent titration technique (GITT) in half cell and three-electrode full cell configurations. The activation energy and exchange current coefficient through electrochemical impedance spectroscopy (EIS) measurements. Apparent diffusion coefficients are estimated using the Sand equation on the voltage transient during the current pulse; an expansion factor was applied t...

Multiscale Modeling and Experimental Characterization for Enhancement in Electrical, Mechanical, and Thermal Performances of Lithium-Ion Battery

Frontiers in Energy Research, 2022

Lithium-ion batteries are the thriving energy storage device in multiple fields, including automobiles, smart energy grids, and telecommunication. Due to its high complexity in the electrochemical-electrical-thermal system, there are certain non-linear spatiotemporal scales for measuring the performance of lithium-ion batteries. The fusion of experimental and modeling approaches was used in this study to enhance the performance of lithiumion batteries. This article helps to evaluate the properties of the LiMn 2 O 4 cathode material for Li-ion batteries and also characterize the crystalline nature, morphological structure, and ionic and electronic conductivity of the electrode material using an experimental approach. In addition, a new computational model was designed and formulated to support various other models for computational investigation. This simulation was designed to analyze the one-dimensional structure of coin cell batteries and to evaluate electrochemical and thermal performances. All computational performances have been validated with the help of experimental techniques and also provide multiple benchmarks for future integration of experimental and computational approaches.

Multi-dimensional modeling of large-scale lithium-ion batteries

Journal of Power Sources, 2014

h i g h l i g h t s A noble multi-D mathematical model of large-scale lithium-ion batteries is developed. The model predicts current, voltage, temperature, SOC, and SOH distribution. The model performs simulation under dynamic operating conditions. Various experimental validations confirm that the model has high accuracy.

Modeling and simulation of lithium-ion batteries

Computers & Chemical Engineering, 2011

The lithium-ion battery is an ideal candidate for a wide variety of applications due to its high energy/power density and operating voltage. Some limitations of existing lithium-ion battery technology include underutilization, stress-induced material damage, capacity fade, and the potential for thermal runaway. This paper reviews efforts in the modeling and simulation of lithium-ion batteries and their use in the design of better batteries. Likely future directions in battery modeling and design including promising research opportunities are outlined.

Editors’ Choice—Perspective—Challenges in Moving to Multiscale Battery Models: Where Electrochemistry Meets and Demands More from Math

Journal of The Electrochemical Society, 2020

There has been significant recent interest in studying multiscale characteristics of current and next-generation batteries, including lithium-metal and lithium-sulfur batteries. Advances in computing power make researchers believe that the detailed multiscale models can be efficiently simulated to arrive at the insights for the degradation and performance loss; however, this is not true and special attention needs to be paid to local singularities, boundary layers, moving boundaries, etc. This article presents 2D examples that illustrate the importance of grid convergence studies, provides well-defined detailed models to test the efficiency of numerical schemes, and discusses the associated simulation challenges.

Computational modeling of Li-ion batteries

Computational Mechanics, 2016

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Bridging physics-based and equivalent circuit models for lithium-ion batteries

Electrochimica Acta, 2021

In this article, a novel implementation of a widely used pseudo-two-dimensional (P2D) model for lithium-ion battery simulation is presented with a transmission line circuit structure. This implementation represents an interplay between physical and equivalent circuit models. The discharge processes of an NMC-graphite lithium-ion battery under different currents are simulated, and it is seen the results from the circuit model agree well with the results obtained from a physical simulation carried out in COMSOL Multiphysics, including both terminal voltage and concentration distributions. Finally we demonstrated how the circuit model can contribute to the understanding of the cell electrochemistry, exemplified by an analysis of the overpotential contributions by various processes.

A Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process With Performance At The Cell Level

The journal of physical chemistry letters, 2017

A novel multiscale modeling platform is proposed to demonstrate the importance of particle assembly during battery electrode fabrication by showing its effect on battery performance. For the first time, a discretized 3D electrode resulting from the simulation of its fabrication, has been incorporated within a 3D continuum performance model. The study used LiNiMnCoO2 as active material where effect of change of electrode formulation is explored for three cases, namely 85:15, 90:10, and 95:5, as ratios between active material and carbon-binder domains. Coarse grained molecular dynamics is used to simulate fabrication of electrode structure and is characterized in terms of surface coverage by the carbon-binder domains and porosity. The trends observed are non-intuitive, indicating a high degree of complexity of the system. These structures are subsequently implemented into a 3D continuum model which displays distinct discharge behaviors for the three cases. The study offers a medium to...

Development of a universal modeling tool for rechargeable lithium batteries

Journal of Power Sources, 2007

... References. [1] J. Newman and KE Thomas-Alyea, Electrochemical Systems (third ed.), Electrochemical Society Series, Wiley-Interscience, John Wiley & Sons, Inc., Hoboken, NJ (2004). ... [3] C. Fellner and J. Newman, J. Power Sources 85 (2000), p. 229. ...