Simulation and Analysis Data for Controlled-Topology Dry Crosslinked Poly(vinyl alcohol) Networks

This archive contains workflow code, reduced analysis outputs, plotting inputs, selected simulation intermediates, and checksum manifests associated with the manuscript “Coupled Chemical and Physical Crosslinks in Dry Crosslinked Poly(vinyl alcohol) Networks: A Controlled-Topology Molecular Dynamics Study.”

The simulations examine idealized dry poly(vinyl alcohol)–glutaraldehyde networks with controlled covalent strand length and fixed network topology. The archived materials support reproduction of the reported structural, hydrogen-bonding, dihedral-relaxation, segmental-mobility, and high-rate mechanical analyses. Large trajectory files and internal staged crosslink-generation code are not included; the archive treats the generated post-crosslinking LAMMPS data files as fixed inputs for downstream equilibration, conversion, and analysis workflows.

The workflow is organized around hydrogel_signac.py, with figure/table provenance documented in MAP_figures.md and file checksums provided in MANIFEST.sha256.