Abstract
AbstractA method has been developed for building fully atomistic models of chemically crosslinked PVA. It combines a dynamic crosslinking approach followed by a high‐temperature annealing procedure. The crosslinking procedure allows to control both crosslinking density and the amount of free crosslinking sites. It also takes into account some network defects, such as dangling tails and wasted loops, which have been experimentally observed on chemically crosslinked polymer networks. This procedure is applied to PVA which is chemically crosslinked with two different linear polyols. Several material properties such as glass transition temperature, Young's, shear and bulk modulus were predicted from the equilibrated structures and found to agree well with available experimental data.magnified image
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