Characterization of polyester properties by molecular simulations techniques
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abstract
We represent a study of various physical properties of the polyesters: polyethylene terephthalate (PET), polybutylene terephthalate (PBT), polyethylene isophthalate (PEI), polybutylene isophthalate (PBI), poly-trans-cyclohexane dimethylene terephthalate (PHT), poly-cis-cyclohexane dimethylene terephthalate (cPHT), poly-trans-cyclohexane dimethylene isophthalate (PHI), poly-p-phenelene terephthalate (PPTA) and poly-p-hydroxybenzoate (PHB) from atomistic simulations. The calculated physical properties are density, solubility parameter, specific heat, thermal expansion coefficient, compressibility, Young and shear moduli, Poisson ratio and elastic constants. We also investigated the effects of the methylene groups, the cis- and trans-configurations, para- and meta-substitutions on the phenylene group, and the rigidity of chains on the properties of the polyesters both in crystalline and amorphous states. Comparison of the density, specific heat, solubility parameters, moduli from the simulations with the experimental data of polyesters are in fair agreement. The results reproduced the correct trend in the density, specific heat, solubility parameters and Young's moduli for the polyesters. The effect of additions of methylene groups to the main chain is found to be a decrease in the density, and an increase in the solubility parameters. The mechanical properties of amorphous PHB are better than amorphous PPTA polymer, but the opposite is true for the crystal polymers.
