Sodium borohydride (NaBH4) mechanochemical regeneration dataset

Mechanochemical regeneration dataset including chemical and invariant mechanical parameters. All data was obtained with EDEM 2021.2 and experimentally using the Emax machine produced by the company Retsch. This dataset supports research on the mechanochemical regeneration of sodium borohydride (NaBH4), a promising hydrogen storage material, using high-energy ball milling. The objective of the study is to understand how mechanical parameters such as ball-to-powder ratio, molar ratio of reactants, and milling time influence the conversion efficiency of NaBH₄ regeneration. The research combines experimental chemistry with numerical simulations based on the Discrete Element Method (DEM) to characterize the mechanical environment within the milling jar. The dataset includes tabular data from 27 experiments, recording process parameters, DEM-derived mechanical descriptors (mean normal and tangential energy per collision, specific collision frequency), and experimentally measured yields.<br>For a description of how the invariant mechanical parameters were obtained, we refer to: https://doi.org/10.1016/j.powtec.2025.120919<br>For a description of the experimental work, we refer to: https://doi.org/10.1016/j.ijhydene.2024.11.360

本数据集为机械化学再生数据集，涵盖化学参数与恒定机械参数。所有数据均通过EDEM 2021.2软件模拟，以及采用莱驰（Retsch）公司生产的Emax型设备开展实验获取。
本数据集可支撑以高能球磨法开展硼氢化钠（sodium borohydride, NaBH₄）——一种极具应用前景的储氢材料——机械化学再生相关研究。
本研究旨在探明球料比、反应物摩尔比、球磨时间等机械参数对硼氢化钠再生转化效率的影响机制。
本研究将实验化学与基于离散元法（Discrete Element Method, DEM）的数值模拟相结合，以表征球磨罐内部的机械作用环境。
本数据集包含27组实验的表格化数据，记录了实验工艺参数、由离散元法提取的机械特征参数（单次碰撞的法向与切向平均能量、比碰撞频率），以及实验测得的产率。
关于恒定机械参数的获取方法，可参见文献：https://doi.org/10.1016/j.powtec.2025.120919
关于实验工作的详细描述，可参见文献：https://doi.org/10.1016/j.ijhydene.2024.11.360