Molecular Dynamics Simulation of Hydrogen Permeation Behavior in Epoxy Resin Systems

Liquid hydrogen (LH₂) storage using carbon-fiber-reinforced composite pressure vessels is facing increasing demands in aerospace engineering. However, hydrogen permeation in epoxy resin matrixes seriously jeopardizes the function and safety of the cryogenic vessels, and the micro-behavior of hydrogen permeation in epoxy resins remains mysterious. This study performed molecular dynamics (MD) simulations to investigate the hydrogen molecule permeation behaviors in two types of epoxy resin systems, with similar epoxy reins of bisphenol A diglycidyl ether (DGEBA) and different curing agents, i.e., 4,4'-diaminodiphenylmethane (DDM) and polypropylene glycol bis(2-aminopropyl ether) (PEA). The influencing factors, including the cross-linking degrees and temperatures, on hydrogen permeation were analyzed. It was revealed that increased cross-linking degrees enhance the tortuosity of hydrogen diffusion pathways, thereby inhibiting permeation. The adsorption characteristics demonstrated high sensitivity to temperature variations, leading to intensified hydrogen permeation at low temperatures. By triggering defects in the epoxy resin systems by uniaxial tensile simulation, high consistency between the simulation results and the results from helium permeability experiments can be achieved due to the micro-defects in the simulation model that are more realistic in practical materials. The findings provide theoretical insights into micro-scale permeation behavior and facilitate the development of high-performance epoxy resins in liquid hydrogen storage.