Publications

2017

Coman, Paul T., Eric C. Darcy, Christian T. Veje, and Ralph E. White. 2017. “Numerical Analysis of Heat Propagation in a Battery Pack Using a Novel Technology for Triggering Thermal Runaway”. Applied Energy 203: 189-200. https://doi.org/10.1016/j.apenergy.2017.06.033.
This paper presents a numerical model used for analyzing heat propagation as a safety feature in a custom-made battery pack. The pack uses a novel technology consisting of an internal short circuit device implanted in a cell to trigger thermal runaway. The goal of the study is to investigate the importance of wrapping cylindrical battery cells (18650 type) in a thermally and electrically insulating mica sleeve, to fix the cells in a thermally conductive aluminum heat sink. By modeling the full-scale pack using a 2D model and coupling the thermal model with an electrochemical model, good agreement with a 3D model and experimental data was found (less than 6%). The 2D modeling approach also reduces the computation time considerably (from 11 h to 25 min) compared to using a 3D model. The results showed that the air trapped between the cell and the boreholes of the heat sink provides a good insulation which reduces the temperature of the adjacent cells during thermal runaway. At the same time, a highly conductive matrix dissipates the heat throughout its thermal mass, reducing the temperature even further. It was found that for designing a safe battery pack which mitigates thermal runaway propagation, a combination of small insulating layers wrapped around the cells, and a conductive heat sink is beneficial.
Coman, Paul T., Eric C. Darcy, Christian T. Veje, and Ralph E. White. 2017. “Modelling Li-Ion Cell Thermal Runaway Triggered by an Internal Short Circuit Device Using an Efficiency Factor and Arrhenius Formulations”. Journal of The Electrochemical Society 164 (4): A587—A593. https://doi.org/10.1149/2.0341704jes.
This paper presents a novel model for analyzing thermal runaway in Li-ion battery cells with an internal short circuit device implanted in the cell. The model is constructed using Arrhenius formulations for representing the self-heating chemical reactions and the State of Charge. The model accounts for a local short-circuit, which is triggered by the device embedded in the cell windings (jelly roll). The short circuit is modeled by calculating the total available electrical energy and adding an efficiency factor for the conversion of electric energy into thermal energy. The efficiency factor also accounts for the energy vented from the cell. The results show good agreement with the experimental data for two cases – a 0D model and a 3D model of a single cell. Introducing the efficiency factor and simplifying the short-circuit modeling by using an Arrhenius formulation reduces the calculation time and the computational complexity, while providing relevant results about the temperature dynamics. It was found that for an 18650 NCA/graphite cell with a 2.4 Ah capacity, 28% of the electrical energy leaves with the effluent. Lithium-ion batteries are gaining more and more popularity in the field of electric energy storage. 1 This trend is followed by an increase in safety, energy density, and cycle life requirements. The in-crease in energy density brought a significant contribution to this trend, but it came with a trade-off concerning safety. 2,3 When operated un-der abusive conditions such as overcharging, over-discharging, object penetrations or even operation under high ambient temperatures, etc., Li-ion batteries can undergo internal short circuits between the current collectors or electrodes, leading to thermal runaway. 3 The reactions with electrolyte inside the cell decompose the battery components, generating a significant amount of heat, which, if not properly man-aged can lead to fires and explosions. 4 To assist the design of thermal management systems in mitigating the effects of thermal runaway, it is important to be able to model thermal runaway and account for the energy contributions in the process. Modeling thermal runaway has been the focus of many researchers, but the authors in Refs. 5,6 brought a substantial contribution to the field. The authors found the activation energies and the enthalpies of the different decomposition reactions for the components in an 18650 LCO (2.6 Ah) Li-ion battery and proposed a model for predicting thermal runaway based on Arrhenius formulations. Papers such as Refs. 7,8 added new decomposition reactions (cathode, electrolyte) and extended the model, from a simplified lumped model to complex 2D and 3D geometries for a single cell. Based on these models, some authors extended the models to simulate the thermal behavior of single battery cells. 9 A comprehensive list of references and studies of modeling safety in Li-ion is given in Ref. 3. The activation energies and the enthalpies found by the authors in Refs. 5, 6 are crucial for predicting the energy released during thermal runaway and are used in this paper. During a thermal runaway, an internal short circuit (ISC) can occur in the cell due to a conducting metal particle, component defects or melting of the separator, causing the adjacent electrodes (the anode and the cathode) to come into contact. Analyzing the ISC is a chal-lenging task being tackled by more and more authors. Some focused on experimental studies on different types of cells, 10–13 but only a few studies have been performed in modeling the ISC.
Santhanagopalan, Shriram, and Ralph E. White. (2024) 2017. “Estimating Parameters from Rotating Ring Disc Electrode Measurements”. Russian Journal of Electrochemistry 53 (10): 1087-99. https://doi.org/10.1134/S1023193517100111.
Rotating ring disc electrode (RRDE) experiments are a classic tool for investigating kinetics of electrochemical reactions. Several standardized methods exist for extracting transport parameters and reaction rate constants using RRDE measurements. In this work, we compare some approximate solutions to the convective diffusion used popularly in the literature to a rigorous numerical solution of the Nernst–Planck equations coupled to the three dimensional flow problem. In light of these computational advancements, we explore design aspects of the RRDE that will help improve sensitivity of our parameter estimation procedure to experimental data. We use the oxygen reduction in acidic media involving three charge transfer reactions and a chemical reaction as an example, and identify ways to isolate reaction currents for the individual processes in order to accurately estimate the exchange current densities.
Guo, Meng, Xinfang Jin, and Ralph E. White. 2017. “Nonlinear State-Variable Method for Solving Physics-Based Li-Ion Cell Model With High-Frequency Inputs”. Journal of The Electrochemical Society 164 (11): E3001—E3015. https://doi.org/10.1149/2.0021711jes.
A nonlinear state-variable method is presented and used to solve the pseudo-2D (P2D) Li-ion cell model under high-frequency input current and temperature signals. The physics-based governing equations are formulated into a nonlinear state variable method (NSVM), in which the mass transfer variables are evaluated using a 1st order exponential integrator approach at each discrete time point and the electrochemical kinetics (Butler-Volmer) equations are solved by either an iterative or an explicit method. This procedure provides an accurate, computationally efficient method to develop physics-based simulations of the performance of a dual-foil Li-ion cell during practical drive cycles. (C) The Author(s) 2017. Published by ECS. All rights reserved.
Jin, Xinfang, Meng Guo, Ralph E. White, and Kevin Huang. 2017. “Understanding Power Enhancement of SOFC by Built-in Chemical Iron Bed: A Computational Approach”. Journal of The Electrochemical Society 164 (11): E3054—E3062. https://doi.org/10.1149/2.0071711jes.
© The Author(s) 2017. Published by ECS. All rights reserved. Solid oxide fuel cells (SOFCs) with enhanced fast ramping power capability and overload tolerance can find important applications in grid stability management and critical data center overload protection. Recently, we have demonstrated a new SOFC configuration featuring a built-in chemical Fe-bed in the anode chamber of a tubular SOFC with exceptional fast power ramping capability and overload tolerance. In the present study, we showed our theoretical understanding of the enhanced performance through a two-dimensional axial symmetrical numerical model. The model couples the charge and mass transport in the tubular SOFC with chemical reaction kinetics in the Fe-bed, producing longitudinal distributions of Nernst potential, H 2 O/H 2 molar ratio, local current density and fuel utilization under various operating conditions. The crucial role of Fe-bed in providing instant H 2 to support fast ramping and overload currents has been explicitly explained by this computational model.

2016

Coman, Paul T., Sean Rayman, and Ralph E. White. (2024) 2016. “A Lumped Model of Venting During Thermal Runaway in a Cylindrical Lithium Cobalt Oxide Lithium-Ion Cell”. Journal of Power Sources 307: 56-62. https://doi.org/10.1016/j.jpowsour.2015.12.088.
This paper presents a mathematical model built for analyzing the intricate thermal behavior of a 18650 LCO (Lithium Cobalt Oxide) battery cell during thermal runaway when venting of the electrolyte and contents of the jelly roll (ejecta) is considered. The model consists of different ODEs (Ordinary Differential Equations) describing reaction rates and electrochemical reactions, as well as the isentropic flow equations for describing electrolyte venting. The results are validated against experimental findings from Golubkov et al. [1] [Andrey W. Golubkov, David Fuchs, Julian Wagner, Helmar Wiltsche, Christoph Stangl, Gisela Fauler, Gernot Voitice Alexander Thaler and Viktor Hacker, RSC Advances, 4:3633-3642, 2014] for two cases - with flow and without flow. The results show that if the isentropic flow equations are not included in the model, the thermal runaway is triggered prematurely at the point where venting should occur. This shows that the heat dissipation due to ejection of electrolyte and jelly roll contents has a significant contribution. When the flow equations are included, the model shows good agreement with the experiment and therefore proving the importance of including venting.
Jin, Xinfang, Ralph E. White, and Kevin Huang. 2016. “Simulating Charge Transport in Solid Oxide Mixed Ionic and Electronic Conductors: Nernst-Planck Theory Vs Modified Fick S Law”. Journal of The Electrochemical Society 163 (13): A2702—A2719. https://doi.org/10.1149/2.0941613jes.
© The Author(s) 2016. Published by ECS. All rights reserved. With the assumption that the Fermi level (electrochemical potential of electrons) is uniform across the thickness of a mixed ionic and electronic conducting (MIEC) electrode, the charge-transport model in the electrode domain can be reduced to the modified Fick s first law, which includes a thermodynamic factor A. A transient numerical solution of the Nernst-Planck theory was obtained for a symmetric cell with MIEC electrodes to illustrate the validity of the assumption of a uniform Fermi level. Subsequently, an impedance numerical solution based on the modified Fick s first law is compared with that from the Nernst-Planck theory. The results show that Nernst-Planck charge-transport model is essentially the same as the modified Fick s first law model as long as the MIEC electrodes have a predominant electronic conductivity. However, because of the invalidity of the uniform Fermi level assumption for a MIEC electrolyte with a predominant ionic conductivity, Nernst-Planck theory is needed to describe the charge transport behaviors.
Jin, Xinfang, Jie Wang, Long Jiang, Ralph E. White, and Kevin Huang. 2016. “A Finite Length Cylinder Model for Mixed Oxide-Ion and Electron Conducting Cathodes Suited for Intermediate-Temperature Solid Oxide Fuel Cells”. Journal of The Electrochemical Society 163 (6): F548—F563. https://doi.org/10.1149/2.1011606jes.
© The Author(s) 2016. A physics-based model is presented to simulate the electrochemical behavior of mixed ion and electron conducting (MIEC) cathodes for intermediate-temperature solid oxide fuel cells. Analytic solutions for both transient and impedance models based on a finite length cylinder are derived. These solutions are compared to their infinite length counterparts. The impedance solution is also compared to experimental electrochemical impedance spectroscopy data obtained from both a traditional well-established La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-$δ$ (LSCF) cathode and a new SrCo 0.9 Nb 0.1 O 3-$δ$ (SCN) porous cathode. The impedance simulations agree well with the experimental values, demonstrating that the new models can be used to extract electro-kinetic parameters of MIEC SOFC cathodes.

2015

Walker, Eric, Sean Rayman, and Ralph E. White. (2024) 2015. “Comparison of a Particle Filter and Other State Estimation Methods for Prognostics of Lithium-Ion Batteries”. Journal of Power Sources 287: 1-12. https://doi.org/10.1016/j.jpowsour.2015.04.020.
A particle filter (PF) is shown to be more accurate than non-linear least squares (NLLS) and an unscented Kalman filter (UKF) for predicting the remaining useful life (RUL) and time until end of discharge voltage (EODV) of a Lithium-ion battery. The three algorithms, i.e. PF, UKF, and NLLS track four states with correct initial estimates of the states and 5% variation on the initial state estimates. The four states are data-driven, equivalent circuit properties or Lithium concentrations and electroactive surface areas depending on the model. The more accurate prediction performance of PF over NLLS and UKF is reported for three Lithium-ion battery models: a data-driven empirical model, an equivalent circuit model, and a physics-based single particle model.
Jin, Xinfang, Xuan Zhao, Ralph E. White, and Kevin Huang. 2015. “Heat Balance in a Planar Solid Oxide Iron-Air Redox Battery: A Computational Analysis”. Journal of The Electrochemical Society 162 (8): F821—F833. https://doi.org/10.1149/2.0111508jes.
© The Author(s) 2015. In the present computational study, a thermal flow analysis is performed on a large-scale (10 × 10 cm) planar Solid Oxide Iron-Air Redox Battery (SOIARB) operated at 800°C. The results explicitly indicate that the heat generated during the discharge cycle is more than what is needed for the charge cycle. Use of air as a working fluid to regulate the heat flow and heat balance within the battery is a practical engineering solution to maintain the desirable operating temperature and high energy efficiency for the battery system. Air utilization and inlet temperature are the two most important parameters that can be adjusted to regulate the heat flow between cycles. The analysis also shows that operating at a higher current density, around 1500 A/m \textless sup \textgreater 2 \textless /sup \textgreater , the battery becomes thermally self-sustainable, but at the expense of lowered electrical cycle efficiency.