Preparation and characterization of polyhydroxyamide composite fibers reinforced with carbon nanotubes—Experiment and computation collaborative approach

An experiment‐computation collaborative approach is conducted to investigate and understand the mechanical reinforcement effect of carbon nanotubes (CNTs) on polyhydroxyamide (PHA) composite fibers. The experimental studies provide results of PHA composite fibers with enhanced mechanical properties based on well‐dispersed multi‐walled CNTs (MWCNTs) inside the PHA matrix, suggesting optimal conditions for the experiment‐computation collaborative approach in the polymer/CNT composite systems. For instance, adding MWCNTs up to 2.0 wt% results in an improvement of 48.0% in tensile strength, 36.7% in initial modulus, and 69.9% in breaking strain of the composite fibers. FE‐SEM images show that many MWCNTs are partially exposed or pulled out to the outside of the PHA matrix through the tensile fracture in a very homogeneous dispersion state. In addition, the molecular dynamics (MD) simulation study with a single‐walled CNT (SWCNT) exhibits that the overall displacements of PHA molecules near the CNT surface decrease gradually, which indicates that the PHA molecules form an effective interaction with the CNT. Therefore, it is clear that the excellent interaction between PHA and CNTs, obtained from the results of well‐dispersed CNTs (experiment) and the reduction of the overall displacement of PHA molecules near the CNT surface (computation), is a very important clue to support the improved mechanical characteristics of the PHA fibers reinforced with the CNTs. Moreover, we are confident that the combined experimental‐computational approach used this study will yield valuable insights into the design of composite systems.