Molecular Dynamics Study of H₂O Molecular Diffusion Behavior in PAM/PVA Polymer Blends

Abstract

The theoretical method of molecular dynamics was applied to study H2O molecular diffusion behavior in PAM/PVA Polymer blends, investigated the effects of component ratios, temperatures and water contents on diffusion coefficient. Results show that with the increase of PVA content in blend systems, the H2O molecule diffusion coefficient first increased and then decreased. This indicates there is an optimum component ratio to make the H2O molecule diffusion coefficient maximum. There is a certain influence of temperature on H2O molecular diffusion in PAM/PVA blend system, the higher the temperature, the bigger the H2O molecular diffusion coefficient. When the less H2O molecules contained in system, there is a less impact on the diffusion coefficient. As the number of H2O molecules reaches a certain amount, the effect on the diffusion coefficient is more obvious.

Smart-Fabric-Based Supercapacitor with Long-Term Durability and Waterproof Properties toward Wearable Applications

“…Obviously, with the addition of PAM, the composite gel electrolyte could absorb water moisture into the macromolecule of PAM, effectively reducing the evaporation of water, and maintain the effective conductive path and good electrochemical activity of the composite gel. 53,54 Meanwhile, the cross-linked structure formed by the PVA and PAM (Figure S4b) composite gel could also maintain the water retention property under some action of physical conditions.…”

“…Additionally, as illustrated in Figure S4a, the water in PVA gel electrolyte would diffuse into the surrounding air because of the evaporation effect, which would reduce the ion diffusion efficiency and electrical conductivity, decrease the electrochemical reaction rate, and further impact the energy storage performance. Obviously, with the addition of PAM, the composite gel electrolyte could absorb water moisture into the macromolecule of PAM, effectively reducing the evaporation of water, and maintain the effective conductive path and good electrochemical activity of the composite gel. , Meanwhile, the cross-linked structure formed by the PVA and PAM (Figure S4b) composite gel could also maintain the water retention property under some action of physical conditions.…”