Tensile strength of carbyne chains in varied chemical environments and structural lengths

Carbyne and carbyne-based low-dimensional structures are promising for several applications including ultra-compact circuits and purification devices. Designing any applied carbyne-based structure requires a fundamental understanding of the mechanical strength of carbyne chains with different lengths at different temperatures and operating chemical environment. Here we use molecular dynamics simulations to investigate the strength of carbyne chains with different lengths at different temperatures. A theoretical framework based on statistical mechanics and molecular dynamics results is presented, proving a fast and insightful method for predicting the rupture force and its physical mechanism. The effect of water molecules' interaction is also studied on the mechanical properties and it is shown that both the tensile strength and rupture strain are improved by the water interaction. The results of this work can be used for designing and analyzing the robustness and reliability of various carbyne-based materials and applied devices for varies working conditions.