Background In laser inertial confinement fusion (ICF), the mechanical properties of target capsule clamping materials are essential for maintaining the structural integrity of target capsules and guaranteeing experimental stability. A novel poly (imine arylene ether nitrile) (PI-PEN) is synthesized via aromatic nucleophilic polycondensation, and its feasibility as a clamping film for ICF targets has been preliminarily validated through structural characterization and mechanical testing of ultrathin films. Nevertheless, the dynamic evolution mechanism of the hydrogen-bonding network in PI-PEN polymer chains under external loading, as well as the microscopic regulation mechanism governing its mechanical properties, remains poorly understood.

Purpose This study intends to reveal the dynamic evolution law of the hydrogen-bonding network in PI-PEN and clarify the molecular-scale mechanism underlying the mechanical performance of the polymer.

Methods Molecular simulation approaches were employed to establish the molecular model of PI-PEN.

Results The hydrogen-bonding network of PI-PEN exhibits dynamically reversible evolutionary features. Rather than existing as static connections, the internal hydrogen bonds of PI-PEN continuously break and recombine under external forces, enabling efficient energy dissipation and structural self-healing. This unique dynamic behavior fundamentally endows the polymer with superior mechanical properties.

Conclusions This study clarifies the molecular-scale regulation mechanism of hydrogen bonding on the mechanical properties of PI-PEN. The results provide a novel theoretical foundation for the molecular design and performance optimization of high-performance clamping materials applicable to ICF target capsules.