Molecular Dynamics Simulation of Mechanical Properties for Poly(vinyl pyrrolidone)/Poly(vinyl alcohol) Hydrogel

摘要

Study on the mechanical properties of poly(vinyl pyrrolidone)/poly(vinyl alcohol) (PVP/PVA) composite hydrogel and its interaction mechanism using fully-atomistic molecular dynamics simulation. The mechanical properties and the radial distribution function of three different interpenetration networks including PVP, PVA and (PVP/PVA) have been calculated on material studio platform. Compared with the pure PVP, there is an obvious improvement in the mechanical properties of PVP/PVA and its mechanical properties are not affected by temperature. The interactions between PVA and PVP are expected to occur through interchain hydrogen bonding between the oxygen of PVP and the hydroxyl group of PVA. Molecular dynamics analysis results reveal the interaction mechanism of PVP/PVA hydrogel from microscopic molecular level. Meanwhile, its mechanical properties are stable on the different temperature.