Molecular Dynamics Simulation Data: Dynamic Pinning and Interfacial Adhesion of PFA Melts on Iron Surfaces

This dataset contains the complete input, output, and analysis data from molecular dynamics (MD) simulations investigating the dynamic wetting behavior and interfacial adhesion mechanisms of perfluoroalkoxy alkane (PFA) melts on the alpha-Fe(110) iron surface at 650 K. The simulations were performed using LAMMPS with the PCFF (CLASS2) force field. The system comprises 20 PFA polymer chains (degree of polymerization = 50, TFE:PPVE = 97:3, 3150 atoms) on an alpha-Fe(110) substrate (44928 atoms), totaling approximately 48000 atoms. A 10 ns NVT production run at 650 K reveals the dynamic pinning mechanism, where strong interfacial bonding (interaction energy -42.0 kcal/mol) is achieved despite limited macroscopic spreading (transient contact angle ~100 degrees). Key structural findings include a pronounced Fe-F coordination distance of 3.25 Angstrom and a densification peak at Z = 2.25 Angstrom (28% above bulk density). The dataset includes the initial model, full trajectory dump, analysis scripts, numerical results, and publication-ready figures. This data accompanies the manuscript: Dynamic Pinning and Interfacial Adhesion of High-Viscosity PFA Melts on Iron Surfaces: A Molecular Dynamics Study, submitted to Journal of Adhesion Science and Technology.