The data generation details and computational framework for this dataset can be found in the manuscript below. If using this dataset in research or publication, please cite both this dataset and the corresponding paper. Emami, N., Gomez-Moreno, L. A., Klemettinen, A., Serna-Guerrero, R., & Todorović, M. (2025). An innovative data-driven approach to the design and optimization of battery recycling processes. Chemical Engineering Journal. Dataset Overview This dataset contains materials flow information from high-throughput HSC-Sim simulations of Li battery recycling processing, focusing on the mass recovery and purity of NMC (cathode) and Gr (anode). Three recycling process types were simulated: P1, P2, and P3 (see the manuscript above for details). The zip file contains three directories containing all the files needed to reproduce P1- P3 model simulations with HSC-Sim version 10.2.2. Each directory contains the full HSC-Sim model and input files. The CSV files feature the outcomes of 10,000 simulations that represent process variations for P1- P3. The files contain computed mass flow information in the two final output streams of tailing (cathode material NMC) and concentrate (anode material Gr). This data allows one to reproduce Figure 3 in the manuscript above. The first row in each CSV file contains column labels for clarity. The subsequent 10,000 rows each refer to a process variation. There are 14 columns, indicating as follows: 10 input variables: Fixed_SGE_p, Rosin-Rammler_Slope_p, magnetic_field_strength, Interstitial_Velocity, Separation_Sharpness_(𝛼), Nominal_Aperture_Size, Fixed_SGE, Rosin-Rammle_ Slope, Fixed_Residence_Time_Target_p, and Fixed_Residence_Time_Target, [Saturation_Magnetic_Field_Strength] (for P1 only). 4 output metrics specific to either NMC or Gr material: Weight_Percent (weight percentage of that material in the relevant output stream) [%] Total_Solids_Mass (total mass of solid material recovered in the relevant stream) [t/h] Total_Mass(per material, computed as Weight_Percent x Total_Solids_Mass) [t/h] Normalised_Mass (total mass of that material normalised by its initial mass in the feed black mass). The initial mass for NMC is 42.72 [t/h], and for Gr it is 30.87 [t/h].

2025