arXiv:2508.08087cs.LGphysics.chem-ph2025-08被引 9

用神经算子加速锂电池仿真,兼顾精度与实时性。

Fast and Generalizable parameter-embedded Neural Operators for Lithium-Ion Battery Simulation

  • 将参数嵌入傅里叶神经算子,实现对电极半径和扩散系数的灵活建模
  • 计算速度比传统求解器快200倍,电压误差低于1.7mV
  • 适合电池管理、设计实验等需快速高保真仿真的场景

可靠的锂电池数字孪生需在亚毫秒级速度下保持高物理保真度。本文对比了三种算子学习代理模型在单粒子模型(SPM)上的表现:深度算子网络(DeepONets)、傅里叶神经算子(FNOs)及新提出的参数嵌入傅里叶神经算子(PE-FNO),后者在每个频域层上条件化于颗粒半径与固相扩散率。模型在四种电流类型(恒定、三角、脉冲序列、高斯随机场)及全荷电状态(0%~100%)的模拟轨迹上训练。DeepONet能准确复现恒流行为,但对动态负载表现不佳;基础FNO保持网格不变性,浓度误差低于1%,电压平均绝对误差在所有负载类型下均低于1.7mV。引入参数嵌入后误差略有增加,但显著提升对不同半径与扩散率的泛化能力。PE-FNO执行速度约为16线程SPM求解器的200倍。进一步探索其在逆问题中的应用,结合贝叶斯优化进行参数估计,成功恢复负极与正极扩散率,平均绝对百分比误差分别为1.14%和8.4%,相比经典方法误差降低0.5918个百分点。结果表明,神经算子可满足实时电池管理、实验设计与大规模推理对精度、速度与参数灵活性的需求。PE-FNO优于传统神经代理模型,为高速高保真电化学数字孪生提供了可行路径。

原文摘要 · Abstract (English)

Reliable digital twins of lithium-ion batteries must achieve high physical fidelity with sub-millisecond speed. In this work, we benchmark three operator-learning surrogates for the Single Particle Model (SPM): Deep Operator Networks (DeepONets), Fourier Neural Operators (FNOs) and a newly proposed parameter-embedded Fourier Neural Operator (PE-FNO), which conditions each spectral layer on particle radius and solid-phase diffusivity. Models are trained on simulated trajectories spanning four current families (constant, triangular, pulse-train, and Gaussian-random-field) and a full range of State-of-Charge (SOC) (0 % to 100 %). DeepONet accurately replicates constant-current behaviour but struggles with more dynamic loads. The basic FNO maintains mesh invariance and keeps concentration errors below 1 %, with voltage mean-absolute errors under 1.7 mV across all load types. Introducing parameter embedding marginally increases error, but enables generalisation to varying radii and diffusivities. PE-FNO executes approximately 200 times faster than a 16-thread SPM solver. Consequently, PE-FNO's capabilities in inverse tasks are explored in a parameter estimation task with Bayesian optimisation, recovering anode and cathode diffusivities with 1.14 % and 8.4 % mean absolute percentage error, respectively, and 0.5918 percentage points higher error in comparison with classical methods. These results pave the way for neural operators to meet the accuracy, speed and parametric flexibility demands of real-time battery management, design-of-experiments and large-scale inference. PE-FNO outperforms conventional neural surrogates, offering a practical path towards high-speed and high-fidelity electrochemical digital twins.

电池仿真神经算子数字孪生加速计算

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