Uncovering a Fundamental Ion Jamming Mechanism in Nanopores: A Minimal Model Study Using a Hybrid Pore

Dataset: Ion Jamming in Hybrid Nanopores – Molecular Dynamics Simulations

This dataset supports the study "Uncovering a Fundamental Ion Jamming Mechanism in Nanopores: A Minimal Model Study Using a Hybrid Pore". We use all-atom MD simulations of the ionic liquid BMIM⁺/PF₆⁻ confined in idealized "hybrid" slit pores (one atomistic carbon wall + one specular reflecting wall) at four pore widths: 10, 15, 20, and 30 Å. The data reveal a non‑monotonic dynamical transition: diffusion peaks at 15 Å, collapses at 20 Å (ion jamming), and partially recovers at 30 Å. The archive contains all LAMMPS input files, force‑field parameters, generated trajectories, and analysis scripts needed to reproduce or extend the results.

Keywords: ion jamming, nanopore, ionic liquid, molecular dynamics, non‑monotonic diffusion, hybrid pore