Multiscale Analysis of EPS Concrete Strengthened by Synergistic Reinforcement of Styrene–Butadiene Latex and PVA Fibers: Experiments and Molecular Dynamics Simulations

Expanded polystyrene (EPS) concrete is a new typical composite concrete, but its material toughness and hydrophilicity are poor, leading to low strength and poor toughness. To solve this critical issue, this study used an interactive method of experimentation and simulation to systematically study the mechanism of how the synergistic strengthening of styrene–butadiene latex (SBL) and polyvinyl alcohol (PVA) fibers improves the performance of EPS concrete from the macro, micro, and nano multiscale systems. Macromechanical tests showed that the mechanical properties of EPS concrete are obviously improved by adding PVA and SBL. PVA fiber can reduce the compressive strength of EPS concrete but increase the flexural strength. The addition of SBL has a positive effect on the anticompression and flexural properties. Observation and analysis of microexperiments using electron microscopy, X-ray diffraction, and infrared spectroscopy showed that the addition of SBL improved the weak interface zone, increased the hydration crystallinity of unhydrated cement products, and formed a more abundant cement-based gel to fill weak cement pores, resulting in a more uniform and stable internal structure. At nano scale, the molecular dynamics interface models of EPS/calcium silicate hydrate (C-S-H), EPS/SBL/C-S-H, PVA/C-S-H, and PVA/SBL/C-S-H were established and simulated and analyzed at the nanoscale. The results showed that the addition of SBL played a crucial role in connecting organic polymers with inorganic silicates in a “bridge” form. It formed numerous hydrogen bonds and ionic bonds with EPS, PVA molecular chains, and C-S-H, effectively stabilizing the crystalline layer structure of hydrated calcium silicate and compensating for the weak hydrophilicity of EPS particles, making the EPS/C-S-H and PVA/C-S-H systems more tightly stable.