Data for "Effect of hydrodynamic drag on uniformly coated spherical carrier particles"

DATASET DESCRIPTION-------------------This dataset contains simulation data and geometric configurations corresponding to the study of relative enhancement in carrier-fines agglomerates, as presented in: "Effect of hydrodynamic drag on a uniformly coated spherical carrier particle" The data explores the hydrodynamic impact of surface-attached fine particles ona larger spherical carrier across six Reynolds numbers (Re0 = 0.5, 1, 10, 50,100, 200) and surface coverages (sigma = 0 to 0.4). This work utilizes a resolved Immersed Boundary Method (IBM) to capture the discrete influence of each fine particle. DATASET STRUCTURE-----------------.|-- lagrangian_mesh/ # Geometric surface and position data| |-- Res64/ # Triangulation files for 64-cell resolution| |-- Res128/ # Triangulation files for 128-cell resolution| `-- positions/ # Exact coordinates of fine particles|-- postprocessing.py # Main analysis and model-fitting script|-- postprocessing_results/ # Automatically generated CSV results`-- simulation_outputs/ # Raw CFD results per case 1. LAGRANGIAN MESH AND PARTICLE DATA (lagrangian_mesh/)-------------------------------------------------------This folder provides the geometric basis for the IBM discretization, ensuring full reproducibility of the particle-fluid interface. * Res[XX]/: Contains .gts (GNU Triangulated Surface) files. These files define the triangulation of the Lagrangian surface. Each triangle center acts as a marker point where the IBM forcing is applied to enforce no-slip conditions.* positions/: Contains .pickle files storing the (x,y,z) coordinates of each fine particle on the carrier surface. 2. SIMULATION OUTPUTS (simulation_outputs/)-------------------------------------------Individual simulation directories follow a structured naming convention: CF_Re[XX]_Res[YY]_N[ZZ] * CF: Carrier-Fines simulation identifier.* Re[XX]: Reynolds number relative to the carrier. (Note: Decimals are omitted for folder compatibility; e.g., Re05 for Re0=0.5).* Res[YY]: Grid resolution (cells per domain width).* N[ZZ]: Total particle count (N1 = isolated carrier; N1000 = carrier plus 999 fines).* _D108: Suffix for the smooth "Enveloping Sphere" validation case (Denv = 1.08 * D0).* last_time_step_indexes.csv: csv file with time-step indexes for the each simulation used for post-processing. Internal Folder Contents:Each case folder includes fluid fields (Fields/) and mesh data (Meshes/). The primary force data is located in "PostTreatIBM.txt", which provides the time-series for drag (Fx), other-forces, and torques. The CFL informationis provided for each time-step in the file "SimulationSpecs.txt".ParaView metadata linking fields and meshes for visualization "results.xmf". The PostTreatIBM.txt: File with IBM results for each time-step, each row-representing a time-step. Time: # real-time (s). PartID, # 1 -> agglomerate-ID. Vx, Vy, Vz, # 0 -> Agglomerate velocity (m/s) - stationary. Fx, Fy, Fz, # Force in each direction (Flow along x). Tx, Ty, Tz, # Torque for each direction (Flow along x). RMSD, MaxRMSD # Penetration Errors metrics (m/s) (root-mean square of velocity for every marker location -> the value ought to be 0 m/s). 3. ANALYSIS AND RESULTS-----------------------The data repository includes a comprehensive post-processing suite to bridge thegap between raw force data and surrogate model correlations. * postprocessing.py: A Python script that scrapes the simulation outputs, calculates surface coverage (sigma), determines saturation thresholds (sigma_sat), and performs non-linear curve fitting for the relative enhancement factors.* postprocessing_results/: This directory is automatically populated by the script with consolidated results, including: - data_extraction.csv: Table with 4 columns: * Re (Reynolds number), * configuration (Total of number of particles, including carrier), * surface_coverage (Value for the calculated surface coverage), * E (relative enhancement of drag with respect to a single sphere) - sigma_saturation_w_Re_results.csv: Table with 2 columns: * Re (Reynolds number), * sigma_sat (saturation threshold calculated for a given Re) - optimize_model_parameters.csv: Table with 5 columns: * Re (Reynolds number), * A (optimized coefficient for a given Re) * B (coefficient for a given sigma_sat(Re)) * E_infinity (optimized parameter for a given Re) * sigma_sat (saturation threshold for a given Re) RUNNING THE ANALYSIS--------------------To process the raw data and reproduce the model correlations, execute the provided Python script from the root directory: python3 postprocessing.py Requirements:The script requires Python 3.10+ and the following specific libraries:* numpy* polars* scipy Execution Workflow:1. Terminal Output: The script prints a phase-by-phase progress report. It displays simulations processed by Reynolds number, the calculated saturation thresholds, and the R2 accuracy for the final Hill and Power-Law correlations.2. Data Export: Upon completion, the script saves all extracted data and optimized parameters into the "postprocessing_results/" folder as .csv files. AcknowledgementsThis project has received funding from the European Union under Grant Agreement No 101120014. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union. Neither the European Union nor the granting authority can be held responsible for them.