Safer Batteries through Coupled Multiscale Modeling (original) (raw)
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Multiscale modeling and characterization for performance and safety of lithium-ion batteries
Journal of Applied Physics, 2015
Lithium-ion batteries are highly complex electrochemical systems whose performance and safety are governed by coupled nonlinear electrochemical-electrical-thermal-mechanical processes over a range of spatiotemporal scales. Gaining an understanding of the role of these processes as well as development of predictive capabilities for design of better performing batteries requires synergy between theory, modeling, and simulation, and fundamental experimental work to support the models. This paper presents the overview of the work performed by the authors aligned with both experimental and computational efforts. In this paper, we describe a new, open source computational environment for battery simulations with an initial focus on lithium-ion systems but designed to support a variety of model types and formulations. This system has been used to create a three-dimensional cell and battery pack models that explicitly simulate all the battery components (current collectors, electrodes, and ...
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.
Integrated battery simulation and characterization
2002
Advanced battery modeling and simulation can be realized with a unique computational fluid dynamics (CFD) approach that provides much detailed information that can greatly benefit battery research and development. Integrating such modeling capability with ...
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...
Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
Chemical Reviews
This review addresses concepts, approaches, tools, and outcomes of multiscale modeling used to design and optimize the current and next generation rechargeable battery cells. Different kinds of multiscale models are discussed and demystified with a particular emphasis on methodological aspects. The outcome is compared both to results of other modeling strategies as well as to the vast pool of experimental data available. Finally, the main challenges remaining and future developments are discussed. CONTENTS 1. Introduction 4569 1.1. Multiscale Complexity in Batteries 4571 1.2. Multiscale Modeling (MSM) 4571 1.3. Software for Multiscale Modeling and Identifiability 4573 2. Active Materials 4573 2.1. Layered AMO 2 Materials 4576 2.2. Spinel AM 2 O 4 Oxide-Based Compounds 4578 2.3. Polyanion Oxide-Based Frameworks 4579 2.4. Negative Electrodes 4583 2.5. Organic Electrodes 4584 3. Electrolytes 4586 3.1. First-Principles Molecular Dynamics 4586 3.2. Reactive Force-Field MD 4588 3.3. Classical MD 4588 3.4. Coarse-Grained Molecular Dynamics 4590 3.5. Monte Carlo (MC) Methods 4591 3.6. Modeling of Macroscopic Properties 4592 4. Electrolyte Interfaces and Interphases 4593 4.1. First-Principles Molecular Dynamics 4593 4.2. Reactive Molecular Dynamics 4595 4.3. Classical MD 4597 4.4. Monte Carlo (MC) 4597 4.5. Modeling of Macroscopic Properties 4600 5. Composite Electrodes 4601 5.1. Volume Averaging Method 4601 5.2. Meso-Structurally Resolved Models 4604 5.3. Discrete Modeling of the Composite Electrode Fabrication 4607 6. Separators 4609 7. Cell 4610 8. Conclusions and Perspectives 4613 Author Information 4616 Corresponding Author 4616 ORCID 4616 Notes 4616 Biographies 4616 Acknowledgments 4616 References 4616
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.
Micro‐Macroscopic Coupled Modeling of Batteries and Fuel Cells: I. Model Development
Journal of The Electrochemical Society, 1998
A micro-macroscopic coupled model, aimed at incorporating solid state physics of electrode materials and interface morphology and chemistry, has been developed for advanced batteries and fuel cells. Electrochemical cells considered consist of three phases: a solid matrix (electrode material or separator), an electrolyte (liquid or solid), and a gas phase. Macroscopic conservation equations are derived separately for each phase using the volume averaging technique, and are shown to contain interfacial terms which allow for the incorporation of microscopic physical phenomena such as solid state diffusion and ohmic drop as well as interfacial phenomena such as phase transformation, precipitation, and passivation. Constitutive relations for these interfacial terms are developed and linked to the macroscopic conservation equations for species and charge transfer. A number of nonequilibrium effects encountered in high energy density and high power density power sources are assessed. Finally, conditions for interfacial chemical and electrical equilibrium are explored and their practical implications are discussed. Simplifications of the present model to previous macro-homogeneous models are examined. In a companion paper, illustrative calculations for nickel-cadmium and nickel-metal hydride batteries are carried out. The micro-macroscopic model can be used to explore material and interfacial properties for desired cell performance.
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.
Journal of The Electrochemical Society, 2021
This article presents PETLION, which is an open-source, high-performance computing implementation of the porous electrode theory (PET) model in Julia. A typical runtime for a dynamic simulation of full charge or discharge is 3 ms on a laptop while allocating about 1 MB of total memory, and the software is seen to be two orders of magnitude faster than comparable software for some applications. At moderate spatial resolutions, the computation times are similar to those of reduced-order and reformulated models in the literature. Multiple numerical solvers and methods for their initialization are compared in terms of numerical convergence and computational times, for a wide variety of operating conditions. PETLION is shown to quickly and robustly simulate complex battery protocols such as the Galvanostatic Intermittent Titration Technique (GITT), and to achieve high performance when incorporated into real-time PET-based nonlinear model predictive control.