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Simon O'Kane

Publications and source records attributed to Simon O'Kane.

4 recordsLinked to original sources

A Computational Framework Integrating Physics-based Model and Equivalent Circuit Network Model to Simulate Li-ion Batteries

Battery models generally fall into two categories: physics-based models and ECM models. Physics-based Doyle-Fuller-Newman (DFN) models can accurately simulate the battery internal electrochemical processes, but to properly account for thermal effects requires a strong coupling between a DFN model and a 3D thermal model, which is computationally unaffordable. Distributed Equivalent Circuit Network (ECN) models can perform simulations with high speed and reasonable accuracy. However, these models rely heavily on the characterisation experiments for ECN parameter identification, which is resource-intensive and can lead to inaccurate parametrisation outcomes due to internal thermal inhomogeneity. To harness the strengths of both models, we propose a computational framework to integrate electrochemical DFN model and 3D distributed ECN model together. Using this framework, we simulate constant current discharge experiments of Kokam 7.5 Ah pouch cell (Model SLPB75106100) and compare the simulations with the commonly-used lumped DFN-thermal model. The computational model outperforms the lumped DFN model at low-temperature and/or high C-rate scenarios significantly. The largest predicting error of the framework at 3 C-rate &Tam = 25oC and at 1 C-rate &Tam = 0 oC is approximately 1/3 of that for DFN model. At 3 C-rate &Tam = 5oC, the difference between these two can rise to 377 mV. By integrating DFN and 3D-distributed ECN together, the computational framework can simulate the complicated interplay between electrochemistry, thermal process, and electricity within a cell fast and accurately. We anticipate this computational framework to be a valuable toolset to assist researchers and engineers in the design and control of Li-ion batteries.

physics.app-ph

A million cycles in a day: enabling high-throughput computing of lithium-ion battery degradation with physics-based models

High-throughput computing (HTC) is a pivotal asset in many scientific fields, such as biology, material science and machine learning. Applying HTC to the complex physics-based degradation models of lithium-ion batteries enables efficient parameter identification and sensitivity analysis, which further leads to optimal battery design and operating conditions. However, running physics-based degradation models comes with pitfalls, as solvers can crash or get stuck in infinite loops due to numerical errors. Also, how to pipeline HTC for degradation models has seldom been discussed. To fill these gaps, we have created ParaSweeper, a Python script tailored for HTC, designed to streamline parameter sweeping by running as many ageing simulations as computational resources allow, each with different parameters. We have demonstrated the capability of ParaSweeper based on the open-source platform PyBaMM, and the approach can also apply to other numerical models which solve partial differential equations. ParaSweeper not only manages common solver errors, but also integrates various methods to accelerate the simulation. Using a high-performance computing platform, ParaSweeper can run millions of charge/discharge cycles within one day. ParaSweeper stands to benefit both academic researchers, through expedited model exploration, and industry professionals, by enabling rapid lifetime design, ultimately contributing to the prolonged lifetime of batteries.

physics.chem-ph

Lithium-ion battery performance model including solvent segregation effects

A model of a lithium-ion battery containing a cosolvent electrolyte is developed and implemented within the open-source PyBaMM platform. Lithium-ion electrolytes are essential to battery operation and normally contain at least two solvents to satisfy performance requirements. The widely used Doyle-Fuller-Newman battery model assumes that the electrolyte comprises a salt dissolved in a single effective solvent, however. This single-solvent approximation has been disproved experimentally and may hinder accurate battery modelling. Here, we present a two-solvent model that resolves the transport of ethylene carbonate (EC) and lithium salt in a background linear carbonate. EC concentration polarization opposes that of Li+ during cycling, affecting local electrolyte properties and cell-level overpotentials. Concentration gradients of Li+ can be affected by cross-diffusion, whereby EC gradients enhance or impede salt flux. A rationally parametrized model that includes EC transport predicts 6% more power loss at 4.5C discharge and ~0.32% more capacity loss after a thousand 1C cycles than its single-solvent equivalent. This work provides a tool to model more transport behaviour in the electrolyte that may affect degradation and enables the transfer of microscopic knowledge about solvation structure-dependent performance to the macroscale.

physics.chem-ph

DandeLiion v1: An extremely fast solver for the Newman model of lithium-ion battery (dis)charge

DandeLiion (available at dandeliion.com) is a robust and extremely fast solver for the Doyle Fuller Newman (DFN) model, the standard electrochemical model for (dis)charge of a planar lithium-ion cell. DandeLiion conserves lithium, uses a second order spatial discretisation method (enabling accurate computations using relatively coarse discretisations) and is many times faster than its competitors. The code can be used `in the cloud' and does not require installation before use. The difference in compute time between DandeLiion and its commercial counterparts is roughly a factor of 100 for the moderately-sized test case of the discharge of a single cell. Its linear scaling property means that the disparity in performance is even more pronounced for bigger systems, making it particularly suitable for applications involving multiple coupled cells. The model is characterised by a number of phenomenological parameters and functions, which may either be provided by the user or chosen from DandeLiion's library. This library contains data for the most commonly used electrolyte (LiPF6) and a number of common active material chemistries including graphite, lithium iron phosphate (LFP), nickel cobalt aluminium (NCA), and a variant of nickel cobalt manganese (NMC).

physics.app-ph