4.3 Article

The molecular simulation of the miscibility, mechanical properties and physical cross-linking behavior of the poly(vinyl alcohol)/poly(acrylic acid) composited membranes

Journal

MOLECULAR SIMULATION
Volume 42, Issue 11, Pages 927-935

Publisher

TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2015.1117612

Keywords

Miscibility; physical cross-linking; mechanical properties; PVA; PAA membrane; MD simulation

Funding

  1. National Natural Science Foundation of China [21206010]

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The miscibility and mechanical properties of poly vinyl alcohol (PVA) and poly acrylic acid (PAA)-composited membranes were studied with molecular simulation. The Flory-Huggins parameters () were calculated to prove the good miscibility of PVA and PAA. The radial distribution functions of hydroxyl and carboxyl atoms and the average number of H-bonds were observed to indicate the degree of physical cross-linking between PVA and PAA. The influences of intermolecular physical cross-linking on the glass transition temperature and mechanical properties were estimated. The results revealed that the PVA/PAA membrane with a composition of 2:3 has the best plastic properties, which exhibits a good application value. All of the simulated results showed good agreement with the experimental data. It indicates that the method presented in this work has a promising application prospect.

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