Mechanical properties and glass transition temperature of PVA–OMMT composites: A molecular dynamics simulation

MD simulation is adopted to investigate the microcosmic mechanism for the enhancement of polyvinyl alcohol (PVA) when solely adding different modifier singly or in groups. The results reveal that single montmorillonite modifier can remarkably improve the strength of PVA, while the single organic one exhibits negligible effect. Interestingly, the addition of both modifiers increases the basal spacing of montmorillonite, allowing PVA to penetrate deeper into the layers. Thus, the contact area between PVA and montmorillonite largely increases and many more hydrogen bonds formed. Glass transition temperature as another critical aspect of PVA are unexpectedly improved thereon. Besides, the contribution of montmorillonite and organic modifier are also evaluated from the interaction energy with PVA. [Display omitted]