Abstract
Understanding the effects of cellulose fibre on the nanostructure of and adhesion energy at the cellulose fibre-calcium silicate hydrate (C-S-H) interface is essential for designing high-performance cement-based composites (CBCs). Therefore, the chemical structure of cellulose fibre surface and microstructure of the fibre-cement matrix interface were investigated using X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, X-ray powder diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. Molecular dynamics (MD) simulations were used to study the adhesion energy and nanostructure at the cellulose fibre-(C-S-H) interface by comparing crystalline Iβ and amorphous celluloses (AC). The results revealed that the adhesion energy at the AC-(C-S-H) interface was approximately 35% greater than that at Iβ-(C-S-H) interface. Given that the AC configuration was disordered and presented greater deformation than Iβ, the AC-(C-S-H) interface was denser than the Iβ-(C-S-H) interface. Electrostatic interactions between OH groups and Ca2+ ions caused the Ca2+ in C-S-H to migrate towards the interface; the Ca2+ ions exhibit a bridging effect at the interface. Additionally, the OH groups in the cellulose fibre and C-S-H could also interact with each other via hydrogen bonding. The electrostatic and hydrogen bonds increased the interfacial adhesion energy, which was beneficial for improving the performance of cellulose fibre-reinforced CBCs.
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