Kinematic and shock response analysis of molecularly woven HOF films

Weaving molecular strands into ordered frameworks enables materials to exhibit exceptional structural and mechanical properties. In this study, molecular dynamics simulations were employed to investigate the kinematic behaviors of hydrogen-bonded organic framework (HOF) films under mechanical loading at near-zero temperature. Woven HOF films retained their elastic recovery even after experiencing large deformations of up to 10 % and exhibited in-plane Poisson's ratios exceeding 0.5. This behavior is attributed to the rhombic void interlocking of the molecular strands, which enables effective internal dissipation of external loads through a pseudo-gear-and-rack mechanism. Under a nanometer-scale impact, this shock absorption mechanism acts directly without structural failure. The mechanical energy absorption rate exceeds three times that of typical solid materials. Our findings provide an atomistic deformation mechanism for woven frameworks and a foundation for designing nanoscale shock-absorbing materials.