Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels

Molecular dynamics (MD) simulations were employed to study the influence of solvents on the structure and mechanical properties of physically crosslinked poly(vinyl alcohol) (PVA) gels. Firstly, three kinds of PVA precursor gels were made by adding water, dimethyl sulfoxide (DMSO) and a mixture of DMSO and water (4:1 by weight), respectively. The solvents in the precursor gels were then exchanged with water to obtain three kinds of PVA hydrogels. Solvent in the precursor gel with a mixture of DMSO and water was also exchanged with ethanol and DMSO, respectively. It was found that the tensile strength and failure strain of the PVA hydrogel prepared from precursor gel with a mixture of DMSO and water was the highest, and the polymer network was more homogeneous than the other two PVA hydrogels. The polymer network of PVA gel with ethanol or with DMSO was more heterogenous than with water, and the tensile strength and failure strain were much lower. The torsional activity of polymer chains of PVA gel with ethanol was much stronger than PVA gel with water and DMSO.