Quasi-Reaction Coarse-Grained Simulation: Unveiling the Mesoscale Interfacial Response of CSH/PVA Fiber.

ABSTRACT

The lack of a comprehensive force field and understanding at the mesoscale for hydrated calcium silicate (CSH)/polyvinyl alcohol (PVA) fiber has hindered the upscaling and bridging of nanoscale to macroscale phenomena. In this study, we propose a coarse-grained (CG) force field that incorporates bond-breaking operations to endow fiber reactivity, abrasion, and fracture properties. By employing a cubic lattice modeling, we effectively address the challenges associated with semicrystalline relaxation of fibers. For the first time, quasi-reaction CG simulation successfully replicates slip-hardening behaviors and surface abrasion. We demonstrate that abrasion improves interface load transfer and triggers slip-hardening by redistributing stress. Additionally, the influences of single and coupled factors, such as nonbonding interactions and surface roughness, are investigated. Mesoscale understanding provides insights for enabling precise control of load transfer paths and fabrication of interface damage-predictable materials.