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Large scale molecular dynamics simulations on polyvinyl alcohol were used toinvestigate the distribution of unoccupied space under different heattreatments. Representative volume elements consisting of 3600 chains of 300monomers were equilibrated at melt state and cooled by different cooling rates.The positions of center of mass of the monomers were extracted and a series ofspatial analysis were conducted to estimate the distribution of free volume orunoccupied space by Voronoi tessellation algorithm. An open-source software wasemployed which incorporates both compilers of Matlab and C programing languagesto reduce the computational costs associated with Voronoi calculations andstatistical analysis. The results confirmed that low free volume content isachievable through annealing while high free volume content is achievablethrough quenching samples at high cooling rates. An appreciable degree ofshort-range order in the packing of chains is revealed in annealed samples.

Unoccupied space and short-range order characterization in polymers under heat treatment