Description of equilibrium between the gas in the gas and polymer phases.
Chemical structure of PET.
The calculated density of PET-water mixtures as a function of temperature. The lines are the best fits through the calculated densities and the break represents the glass transition temperatures.
Time evolution of the number of water molecules in the GCE simulation at 280 and 450 K. The solid and dotted curves represent the results for water molecules in PET and in gaseous phases, respectively.
The sorption isotherm of water in PET at 300 K. The symbols represent our calculations (●) and experimental data (◼) (Ref. 14).
Variation in volume of PET-water mixtures, at 300 K and 101.3 kPa, with water concentration.
Comparison of calculated and experimental solubility coefficients of water in PET.
Center-of-mass displacement of a typical water molecule in PET.
Center-of-mass MSD of water molecules sorbed in PET.
The same as Fig. 6, for diffusion coefficients.
Comparison of calculated and experimental permeability coefficients of water in PET. The lines indicate the best fits through the calculated points at temperatures below and above the glass transition temperature.
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