Dataset of Modeling Single-Crystal Electrodes as a Network of Primary Particles

This dataset includes the supplementary data for Modeling Single-Crystal Electrodes as a Network of Primary Particles, Ombrini et al. 2025. The supplementary data include: The Characterization of the Microstructure (Microstr_Charact) divided in: o Raw FIB-SEM scans (Raw) o Segmented scans (Segmented), containing the figures of the various phases, the Tau Factor results and the MATBOX characterization results o The sub-volumes (SubVolumes), containing the statistic and sets of sub-volumes divided by CB content, comprehending the adjacency matrices, the graphs, the particle information, the tiff files, and the figures of the various phases. The Simulation Results (Simulation_Results) divided in o The results of the network model (Network_model_results) o The results of the other models (Other_models), including the ACR, CHR and DFN models The version of MPET that include the network model (Network_Model) that can be used to replicate the simulated data. It also includes the plotting script that can be used to plot the results from the simulation results. The electrochemical data (EC_Data), including the constant current and GITT data at various temperatures of the 1 mAh/cm2 and the constant current data of the 2 mAh/cm2 sample. The data are collected as csv file with columns indicating: Temperature (K), Crate (1/h), Specific Capacity (mAh/cm2), Step Time (s), Voltage (V).本数据集为《Modeling Single-Crystal Electrodes as a Network of Primary Particles》（Ombrini 等，2025）的补充数据。 补充数据包含以下内容： 1. 微观结构表征（Microstructure Characterization, Microstr_Charact），分为三个子项： - 聚焦离子束-扫描电子显微镜（Focused Ion Beam-Scanning Electron Microscopy, FIB-SEM）原始扫描数据（Raw） - 分割后扫描数据（Segmented），包含各相成像图、Tau因子结果与MATBOX表征结果 - 子体积数据集（SubVolumes）：涵盖按碳粘结剂（Carbon Binder, CB）含量划分的统计数据与子体积集合，包含邻接矩阵、图结构数据、颗粒信息、TIFF格式文件及各相成像图。 2. 仿真结果（Simulation_Results），分为两个子项： - 网络模型仿真结果（Network_model_results） - 其他模型仿真结果（Other_models），包含ACR、CHR与DFN模型的仿真结果 3. 集成网络模型的MPET版本（Network_Model），可用于复现仿真数据，同时附带用于绘制仿真结果的绘图脚本。 4. 电化学测试数据（EC_Data）：包含1 mAh/cm²规格电极在不同温度下的恒流测试数据与恒电流间歇滴定技术（Galvanostatic Intermittent Titration Technique, GITT）数据，以及2 mAh/cm²规格电极的恒流测试数据。所有数据以CSV格式存储，列字段依次为：温度（K）、充电倍率（C-rate, 1/h）、比容量（mAh/cm²）、步长时间（s）、电压（V）。