Abstract
A recently developed method to generate and equilibrate the amorphous structure of polymers at bulk density was applied for polyvinyl alcohol (PVA). PVA chains were coarse-grained by grouping each monomer unit into one bead and then placed onto the high coordination lattice with intra- and inter-molecular interactions. Amorphous PVA bulks were generated and readily equilibrated using on-lattice Monte Carlo (MC) simulation. The fully atomistic models of amorphous PVA bulks could be obtained by the reverse-mapping step to restore the missing atoms followed by energy minimization. To validate these atomistic models, some molecular and material properties of amorphous PVA structures were determined and compared with experimental data including conformational statistics, solubility parameter and x-ray scattering structure factor.
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