This study employs molecular dynamics simulations to reveal that temperature influences the mechanical properties of HKUST – 1. • Identified three-stage stretching behavior of HKUST-1 under thermal response. • All mechanical parameters of HKUST-1 decrease with rising temperature. • High-stress atoms concentrated around Cu-centered H3BTC linkers. • Young’s modulus maximum along , minimum in direction. • Shear modulus shows broader maximum distribution range than Young’s modulus. Elucidating the mechanical behavior of HKUST-1 under thermal response is essential for its practical applications, yet remains incompletely explored. This study employed molecular dynamics simulations to investigate the mechanical properties of HKUST-1 in response to temperature changes. The tensile process of HKUST-1 involves three distinct stages: elastic deformation, plastic deformation dominated by pore collapse and bond rupture, and fracture. While HKUST-1 exhibits flexibility, its wear and scratch resistance is weak. Elevated temperatures consistently reduce all mechanical properties of HKUST-1, including ultimate tensile strength. Under thermal stress, the HKUST-1 framework undergoes progressive degradation, where higher temperatures intensify interatomic stresses, ultimately collapsing its porous architecture. Besides, the atoms experiencing high stress are primarily located around the H 3 BTC organic linker centered on Cu. The maximum Young’s modulus of HKUST-1 is observed along the crystallographic direction, whereas the minimum occurs along the orientation. The shear modulus exhibits its maximum value between the and directions, displaying a broader distribution range of maximum compared with the Young’s modulus. This study provides insights into the mechanical mechanisms of HKUST-1 under thermal stress by analyzing parameter evolution and microscale stress distributions. The obtained results provide numerical predictions for its engineering applications in different temperatures.
Wan et al. (2026) studied this question.