Based on Interfacial Strategy and Topological Design: Orientation Design, Preparation and Characterization of Carbon Nanomaterial Reinforced PVA Fibers

This study established a comprehensive workflow bridging molecular dynamics (MD) simulations and experimental characterizations to rationally design and validate microstructure-engineered functionalized multi-walled carbon nanotubes (F-MWNTs)/graphene oxide (GO)-reinforced polyvinyl alcohol (PVA) fibers. The research innovatively utilized the interfacial effects between microfluidic flow and solid walls in a confined shear configuration to regulate the orientation of carbon nanomaterials. This approach simulated the dynamic behavior of the carbon nanomaterial/PVA system during wet spinning and fiber stretching. The strong interfacial binding energy between carbon nanomaterials and the matrix is revealed, which enables effective regulation of stress transfer within the matrix. Through MD screening, GO and F-MWNTs were selected for their exceptional compatibility with PVA. Compared to pure PVA, the composite fibers exhibit a striking 74.9% increase in fracture stress (from 606 to 1060 MPa) and an improved elastic modulus. Structural and thermodynamic characterizations demonstrated that the mechanical enhancement originates from synergistic effects: the carbon nanomaterials inhibit local defects by promoting PVA crystallization and increasing the specific surface area of the system, findings that are in full agreement with the simulation results. This work uniquely integrates dynamic shear simulations with wet-spinning technology, establishing a framework for interface engineering and orientation design in polymer nanocomposites. • PVA composite fibers were fabricated via a design-simulation-fabrication framework. • The Confined Shear is used to simulate wet-spining processes for defect reduction. • Reinforcement mechanism: improved SSA, enhanced crystallization and crack inhibition.