Nanoparticle diffusion in polymer networks (Trajectory dataset)

This dataset contains single-particle trajectory data for nanoparticles (NPs) diffusing through polymer networks of varying concentration and charge density, produced by Langevin dynamics simulations in three dimensions.The dataset covers 160 trajectories across 20 distinct physical conditions, combining five polymer volume fractions (phi = 0.00, 0.05, 0.15, 0.30, 0.50) and four NP charge values (Z = 0.0, 1.0, 3.0, 6.0 in reduced units), with eight independent runs per condition to ensure statistical sampling.Each trajectory contains 15,000 frames of position (x, y, z) and velocity (vx, vy, vz) data recorded in reduced Lennard-Jones units, with a saved time step of 0.02 LJ time units. Positional data includes realistic measurement noise consistent with detector-level fluctuations and slow thermal drift, reflecting conditions typical of single-particle tracking and X-ray photon correlation spectroscopy experiments.The dataset captures three distinct diffusion regimes depending on network density and NP charge: free Brownian motion at low polymer concentration, subdiffusion arising from transient steric trapping within the polymer mesh, and intermittent hopping diffusion driven by electrostatic interactions between the NP and charged polymer strands.A metadata file (metadata.csv) is included, summarising all simulation parameters, friction coefficients, mesh sizes, and file references for each trajectory.This dataset accompanies the analysis repository at https://github.com/armotezakker/nanoparticle-diffusion, which contains the full simulation code, analysis notebooks, and machine learning classification of diffusion regimes.