Abstract
Examining the effects of accelerators on the microstructure of polyester (PET) in non-aqueous solvents is key to investigating PET swelling. In this paper, effects of three accelerators (viz. 1-methylnaphthalene, 2-methylnaphthalene, and 2,6-dimethylnaphthalene, respectively) on the PET microstructure were examined by molecular dynamics simulation. The mean-square displacement(MSD), free volume(FV), binding energy, and radius of gyration(Rg) were investigated to reveal the swelling mechanism. Diffusion coefficients were calculated by the Einstein relation, linking the mean squared displacement data at different times. The free volume within the unit cell was calculated by the subtraction of solvent molecules and accelerator molecules from swollen PET. The results reveal that the addition of 2,6-dimethylnaphthalene to PET in D5 is beneficial for increasing the dyeing rate of PET, reducing the dyeing temperature, and improving the dyeing effect.
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