用神经网络建模锂电正极在不同电量下的热分解规律,实现连续可解释的热失控预测。
Learning continuous state of charge dependent thermal decomposition kinetics for Li-ion cathodes using Kolmogorov-Arnold Chemical Reaction Neural Networks (KA-CRNNs)
- 基于物理约束的神经网络,从差示扫描量热数据中学习电量相关的反应动力学参数。
- 模型能准确复现全电量范围内的放热特征,揭示氧释放与相变的电量依赖机制。
- 适合电池安全研究、热失控预警系统开发人员,可拓展至温度、电压等多变量建模。
锂离子电池热失控严重受电池电量(SOC)影响。现有预测模型通常仅在满电或少数离散电量下推断单一动力学参数,无法捕捉驱动滥用条件下放热行为的连续电量依赖关系。为此,本文采用柯尔莫哥洛夫-阿诺德化学反应神经网络(KA-CRNN)框架,直接从差示扫描量热(DSC)数据中学习正极-电解质分解的连续、真实电量依赖性放热反应。通过将机理先验知识嵌入网络结构,激活能、预指数因子、焓变及相关参数均被表示为连续且完全可解释的电量函数。该方法在NCA、NM和NMA三类正极材料上验证成功,模型可准确再现全电量范围内的放热特征,并提供对电量依赖型氧释放与相变机制的可解释洞察。本方法为拓展动力学参数对额外环境与电化学变量的依赖关系奠定基础,支持更精准、可解释的热失控预测与监测。
原文摘要 · Abstract (English)
Thermal runaway in lithium-ion batteries is strongly influenced by the state of charge (SOC). Existing predictive models typically infer scalar kinetic parameters at a full SOC or a few discrete SOC levels, preventing them from capturing the continuous SOC dependence that governs exothermic behavior during abuse conditions. To address this, we apply the Kolmogorov-Arnold Chemical Reaction Neural Network (KA-CRNN) framework to learn continuous and realistic SOC-dependent exothermic cathode-electrolyte interactions. We apply a physics-encoded KA-CRNN to learn SOC-dependent kinetic parameters for cathode-electrolyte decomposition directly from differential scanning calorimetry (DSC) data. A mechanistically informed reaction pathway is embedded into the network architecture, enabling the activation energies, pre-exponential factors, enthalpies, and related parameters to be represented as continuous and fully interpretable functions of the SOC. The framework is demonstrated for NCA, NM, and NMA cathodes, yielding models that reproduce DSC heat-release features across all SOCs and provide interpretable insight into SOC-dependent oxygen-release and phase-transformation mechanisms. This approach establishes a foundation for extending kinetic parameter dependencies to additional environmental and electrochemical variables, supporting more accurate and interpretable thermal runaway prediction and monitoring.
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