Mathematical Modeling of Lithium Batteries

Mathematical Modeling of Lithium Batteries
Author: Krishnan S. Hariharan
Publisher: Springer
Total Pages: 213
Release: 2017-12-28
Genre: Technology & Engineering
ISBN: 3319035274

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This book is unique to be the only one completely dedicated for battery modeling for all components of battery management system (BMS) applications. The contents of this book compliment the multitude of research publications in this domain by providing coherent fundamentals. An explosive market of Li ion batteries has led to aggressive demand for mathematical models for battery management systems (BMS). Researchers from multi-various backgrounds contribute from their respective background, leading to a lateral growth. Risk of this runaway situation is that researchers tend to use an existing method or algorithm without in depth knowledge of the cohesive fundamentals—often misinterpreting the outcome. It is worthy to note that the guiding principles are similar and the lack of clarity impedes a significant advancement. A repeat or even a synopsis of all the applications of battery modeling albeit redundant, would hence be a mammoth task, and cannot be done in a single offering. The authors believe that a pivotal contribution can be made by explaining the fundamentals in a coherent manner. Such an offering would enable researchers from multiple domains appreciate the bedrock principles and forward the frontier. Battery is an electrochemical system, and any level of understanding cannot ellipse this premise. The common thread that needs to run across—from detailed electrochemical models to algorithms used for real time estimation on a microchip—is that it be physics based. Build on this theme, this book has three parts. Each part starts with developing a framework—often invoking basic principles of thermodynamics or transport phenomena—and ends with certain verified real time applications. The first part deals with electrochemical modeling and the second with model order reduction. Objective of a BMS is estimation of state and health, and the third part is dedicated for that. Rules for state observers are derived from a generic Bayesian framework, and health estimation is pursued using machine learning (ML) tools. A distinct component of this book is thorough derivations of the learning rules for the novel ML algorithms. Given the large-scale application of ML in various domains, this segment can be relevant to researchers outside BMS domain as well. The authors hope this offering would satisfy a practicing engineer with a basic perspective, and a budding researcher with essential tools on a comprehensive understanding of BMS models.

Multiscale Modeling, Reformulation, and Efficient Simulation of Lithium-ion Batteries

Multiscale Modeling, Reformulation, and Efficient Simulation of Lithium-ion Batteries
Author: Paul Wesley Clairday Northrop
Publisher:
Total Pages: 202
Release: 2014
Genre: Electronic dissertations
ISBN:

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Lithium-ion batteries are ubiquitous in modern society, ranging from relatively low-power applications, such as cell phones, to very high demand applications such as electric vehicles and grid storage. The higher power and energy density of lithium-ion batteries compared to other forms of electrochemical energy storage makes them very popular in such a wide range of applications. In order to engineer improved battery design and develop better control schemes, it is important to understand internal and external battery behavior under a variety of possible operating conditions. This can be achieved using physical experiments, but those can be costly and time consuming, especially for life-studies which can take years to perform. Here using mathematical models based on porous electrode theory to study the internal behavior of lithium-ion batteries is examined. As the physical phenomena which govern battery performance are described using several nonlinear partial differential equations, simulating battery models can quickly become computationally expensive. Thus, much of this work focuses on reformulating the battery model to improve simulation efficiency, allowing for use to solve problems which require many iterations to converge (e.g. optimization), or in applications which have limited computational resources (e.g. control). Computational time is improved while maintaining accuracy by using a coordinate transformation and orthogonal collocation to reduce the number of equations which must be solved using the method of lines. Orthogonal collocation is a spectral method which approximates all dependent variables as a series solution of trial functions. This approach discretizes the spatial derivatives with higher order accuracy than standard finite difference approach. The coefficients are determined by requiring the governing equation be satisfied at specified collocation points, resulting in a system of differential algebraic equations (DAEs) which must be solved with time as the only differential variable. The system of DAEs can be solved using standard time-adaptive integrating solvers. The error and simulation time of the battery model of orthogonal collocation is analyzed. The improved computational efficiency allows for more physical phenomena to be considered in the reformulated model. Lithium-ion batteries exposed to high temperatures can lead to internal damage and capacity fade. In extreme cases this can lead to thermal runaway, a dangerous scenario in which energy is rapidly released. In the other end of the temperature spectrum, low temperatures can significantly impede performance by increasing diffusion resistance. Although accounting for thermal effects increases the computational cost, the model reformulation allows for these important phenomena to be considered in single cell as well as 2D and multicell stack battery models. The growth of the solid electrolyte interface (SEI) layer contributes to capacity fade by means of a side reaction which removes lithium from the system irreversibly as well as increasing the resistance of the transfer lithium-ion from the electrolyte to the active material. As the reaction kinetics are not well understood, several proposed mechanisms are considered and implemented into the continuum reformulated model. The effects of SEI layer growth on a lithium-ion cell over 10,000 cycles is simulated and analyzed. Furthermore, a kinetic Monte Carlo model is developed and implemented to study the heterogeneous growth of the solid electrolyte layer. This is a stochastic approach which considers lithium-ion diffusion, intercalation, and side reactions. As millions of individual time steps may be performed for a single cycle, it is very computationally expensive, but allows for simulation of surface phenomena which are ignored in continuum models.

Battery System Modeling

Battery System Modeling
Author: Shunli Wang
Publisher: Elsevier
Total Pages: 356
Release: 2021-06-23
Genre: Science
ISBN: 0323904335

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Battery System Modeling provides advances on the modeling of lithium-ion batteries. Offering step-by-step explanations, the book systematically guides the reader through the modeling of state of charge estimation, energy prediction, power evaluation, health estimation, and active control strategies. Using applications alongside practical case studies, each chapter shows the reader how to use the modeling tools provided. Moreover, the chemistry and characteristics are described in detail, with algorithms provided in every chapter. Providing a technical reference on the design and application of Li-ion battery management systems, this book is an ideal reference for researchers involved in batteries and energy storage. Moreover, the step-by-step guidance and comprehensive introduction to the topic makes it accessible to audiences of all levels, from experienced engineers to graduates. Explains how to model battery systems, including equivalent, electrical circuit and electrochemical nernst modeling Includes comprehensive coverage of battery state estimation methods, including state of charge estimation, energy prediction, power evaluation and health estimation Provides a dedicated chapter on active control strategies

Modeling transport properties and electrochemical performance of hierarchically structured lithium-ion battery cathodes using resistor networks and mathematical half-cell models

Modeling transport properties and electrochemical performance of hierarchically structured lithium-ion battery cathodes using resistor networks and mathematical half-cell models
Author: Birkholz, Oleg
Publisher: KIT Scientific Publishing
Total Pages: 246
Release: 2022-10-05
Genre: Science
ISBN: 373151172X

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Hierarchically structured active materials in electrodes of lithium-ion cells are promising candidates for increasing gravimetric energy density and improving rate capability of the system. To investigate the influence of cathode structures on the performance of the whole cell, efficient tools for calculating effective transport properties of granular systems are developed and their influence on the electrochemical performance is investigated in specially adapted cell models.

Mathematical Modeling of Lithium-ion Intercalation Particles and Their Electrochemical Dynamics

Mathematical Modeling of Lithium-ion Intercalation Particles and Their Electrochemical Dynamics
Author:
Publisher:
Total Pages: 190
Release: 2015
Genre:
ISBN:

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Lithium-ion battery is a family of rechargeable batteries with increasing importance that is closely related to everyone's daily life. However, despite its enormously wide applications in numerous areas, the mechanism of lithium-ion transport within the battery is still unclear, especially for phase separable battery materials, such as lithium iron phosphate and graphite. Mathematical modeling of the battery dynamics during charging/discharging will be helpful to better understand its mechanism, and may lead to future improvement in the battery technology. In this thesis, a new theoretical framework, the Cahn-Hilliard reaction (CHR) model, is applied to model the bulk phase separation dynamics of the single intercalated particle in the lithium-ion battery. After a study of the efficient numerical algorithm for solving nonlinear diffusion equations, we numerically investigate the thermodynamics and electrokinetics of the 1D spherical CHR model with different possible material properties in detail. We also extend the CHR model to 2D and briefly study the effects of the surface electron-conducting coating layer. We also work on the Marcus theory, which is demonstrated to be a better theoretical framework for heterogeneous electron transfer at the surface of intercalated particles in the batteries. We provide simple closed-form approximations to both the symmetric Marcus-Hush-Chidsey (MHC) and the asymmetric-Marcus-Hush (AMH) models by asymptotic technique. By avoiding the numerical evaluations of the improper integral in the old formulae, computing the surface reaction rate with the new approximation is now more than 1000 times faster than before.

Modeling and State Estimation of Automotive Lithium-Ion Batteries

Modeling and State Estimation of Automotive Lithium-Ion Batteries
Author: Shunli Wang
Publisher: CRC Press
Total Pages: 145
Release: 2024-07-16
Genre: Science
ISBN: 1040046754

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This book aims to evaluate and improve the state of charge (SOC) and state of health (SOH) of automotive lithium-ion batteries. The authors first introduce the basic working principle and dynamic test characteristics of lithium-ion batteries. They present the dynamic transfer model, compare it with the traditional second-order reserve capacity (RC) model, and demonstrate the advantages of the proposed new model. In addition, they propose the chaotic firefly optimization algorithm and demonstrate its effectiveness in improving the accuracy of SOC and SOH estimation through theoretical and experimental analysis. The book will benefit researchers and engineers in the new energy industry and provide students of science and engineering with some innovative aspects of battery modeling.

Mathematical Modeling of Rechargeable Hybrid Aqueous Batteries

Mathematical Modeling of Rechargeable Hybrid Aqueous Batteries
Author: Zhixu Han
Publisher:
Total Pages: 102
Release: 2014
Genre:
ISBN:

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A rechargeable hybrid aqueous battery (ReHAB) system was recently developed by our research group. It has been improved via different experimental approaches, but nobody yet has tried to use mathematical modeling techniques to further understand the system. This thesis tries to investigate the ReHAB system using a few current modeling methods. The study is categorized into empirical level, electrochemical engineering level and atomistic level. At the empirical level, a battery is simply viewed as a whole system, which means detailed descriptions in terms of the cathode, anode or electrolyte are ignored. By using the historical experimental data, researchers can predict the future behavior of a battery regardless of its internal phenomena. They usually employ some general mathematical functions, such as polynomial, logarithmic, exponential or other nonlinear functions. Currently automatic curve fitting and predicting algorithms are commonly used in the battery management system, due to the advantage in coping with the system nonlinearity. The first study in this thesis implements a tracking method called particle filter method on the ReHAB experimental data. The basic math function in the simulation is an empirical formula between the battery capacity and the Coulombic efficiency. The study confirms this correlation in the ReHABs, and proves that particle filter method can be a good option in battery performance tracking and prediction. At the electrochemical engineering level, battery performance is simulated in the continuum models, by incorporating chemical or electrochemical reactions, transport phenomena or interfacial kinetics. This level of simulation can help observe battery electrodes in details. It is more accurate than the empirical level model, and more versatile in simulating various electrochemical problems. This thesis secondly focuses on the ReHAB system cathode and anode using finite element method, which is implemented in COMSOL Multiphysics. The study includes a design of battery system model, investigation of species distribution during cell operation, side-reaction effects and anode corrosion issues. The models designed at this level give consistent results compared with the experimental data, and illustrate some guidance for the potential experiments. At the atomistic level, molecular simulation can model the system dynamics via step-by-step computation. Stochastic method is an efficient molecular method to investigate electrochemical problems coupled with species diffusion and chemical reactions. Atomistic simulation commonly spends longer time, but it can be very accurate regarding the evolution of a dynamic physical system. The study at this level employs the classical stochastic method on the electrochemical deposition of Zn atoms. It is focused on the dendrite formation via implementing diffusion-limited aggregation techniques and the remaining metal ions by using stochastic simulation methods. The simulation schematically illustrates the overpotential influence on the dendrites and ion distribution at the metal surface. These findings prove that overpotential is an important factor and can also help further design of experiments.

Mathematical Model and Calendar Aging Study of Commercial Blended-cathode Li-ion Batteries

Mathematical Model and Calendar Aging Study of Commercial Blended-cathode Li-ion Batteries
Author: Zhiyu Mao
Publisher:
Total Pages: 180
Release: 2016
Genre: Lithium cells
ISBN:

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Commercial blended-cathode Li-ion battery (LIB) systems has been dominating the burgeoning market for portable energy, ranging from consumer electronics to automotive applications. In order to successively improve the energy-power density and usage life of blended-cathode cells, an understanding in terms of the electrode design, electrochemical performance, and cell aging are necessary. A mathematical model based research approach is effective to quantitatively estimate all factors in the complicated system has been developed in this work, which will be beneficial for research and development of Lithium ion battery technology. In this thesis, a model based composition prediction technology for the of unknown commercial blended Li-ion battery cathodes is developed. It includes three steps of combined experimental and modeling methods. The electrochemically active constituents of the electrode are first determined by coupling information from low-rate galvanostatic lithiation data, and correlated with Scanning Electron Microscope (SEM) with Energy Dispersive X-Ray Analysis (EDX) analyses of the electrode. In the second step, the electrode composition is estimated using a physics based mathematical model of the electrode. The accuracy of this model based approach has been assessed by comparison of this electrode composition with the value obtained from an independent, non-electrochemical experimental technique involving the deconvolution of X-ray powder diffraction (XRD) spectra. Based on the prediction technology, the commercial LIB with the composition of LiNixMnyCo1-x-yO2 - LiMn2O4 (NMC-LMO=70:30 wt%) cathode was accurately delineated. Then, a physics based mathematical model, including the two dimensions of single particle and electrode levels, is developed to describe the electrochemical performance of the NMC-LMO blended cathode. The model features multiple particle sizes of the different active materials and incorporates three particle-size distributions: one size for the LMO particles, one size for the NMC primary and one size for NMC secondary particles which presumably are agglomerates of NMC primary particles. The good match between the simulated and experimental galvanostatic discharge and differential-capacity curves demonstrates that the assumption of secondary particles being nonporous (i.e., solid-state transport) is reasonable under the operating conditions of interest in this case up to 2C applied current. In the modeling, a thermodynamic expression for diffusive flux and some parameters such as the effective electronic conductivity have been described and measured. A sensitivity of the fitted model parameters including kinetic rate constants and solid-state diffusivities has been analyzed. Using the multi-particle model, the different Galvanostatic Intermittent Titration Technology (GITT) experiments with varying pulse currents and relaxation periods for a NMC-LMO blended lithium-ion electrode have been described. The good agreement between the simulated and experimental potential-time curves shows that the model is applicable for all GITT conditions considered, but is found to be more accurate for the case of small current pulse discharges with long relaxation times. Analysis of the current contribution and the solid-state surface concentration of each active component in the blended electrode shows a dynamic lithiation/delithiation interaction between the two components and between micron and submicron NMC particles during the relaxation periods in the GITT experiments. The interaction is attributed to the difference in the equilibrium potentials of the two components at any given stoichiometry which redistributes the lithium among LMO and NMC particles until a common equilibrium potential is reached. Moreover, the model can also be used to fit the galvanostatic charge curves from the rate of C/25 to 2C by adjusting model parameters. Through the comparative study with galvanostatic discharge experiment, the asymmetry of capacity contribution of each component during both charge and discharge, i.e., LMO contribution increases during discharging but decreases during charging when the C-rate is raised. Dynamic analysis of the blended cathode shows that this asymmetric charge/discharge behavior of the blended electrode can be attributed to the difference in the equilibrium potentials of the two components depending on Li concentration and electrode composition and to the difference in the rate of solid-state diffusion of Li and kinetics limitations in LMO and NMC. At last, a calendar life under various aging conditions has been studied, including analysis at various states of charge (SOC) i.e., 35°C-0% SOC, 58°C-0% SOC, 35°C-100% SOC and 58°C-100% SOC, for a commercial NMC-LMO/graphite blended lithium-ion battery. Through the analysis of post-mortem for the 280 days aged cell at 58°C-100% SOC with the remaining capacity of 55%, the loss of cycleable lithium is the predominant reason of capacity loss, which can lead to a passivation layer formation on the surface of graphite and gas generation. The fitting result of 'open circuit voltage (OCV)-model' indicates the about 40% active materials have not been utilized due to the lack of cycleable lithium and gas generation in the aged pouch cell. A non-destructive pressure-loading experiment has been implemented, which demonstrated a recovery of the capacity of the aged cell by 21%, and the reason of redistribution of gas bubbles under pressure inside the pouch cell has been described in detail.