Bio-based PEF shows exceptional hydrogen barrier potential for high-pressure storage
Ningbo / Qingdao, 18 September 2025 — A new computational study reveals that polyethylene furanoate (PEF) — a bio-based polyester — has markedly stronger resistance to hydrogen permeation than commonly used polyamide 6 (PA6) and polyethylene (PE). The work, published in AI & Materials, uses density functional theory (DFT), revised force-field molecular dynamics (MD), Grand Canonical Monte Carlo (GCMC), and nudged elastic band (NEB) calculations to quantify the crystallographic origins of PEF’s superior barrier performance, pointing ...