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Water permeability of poly(ethylene terephthalate): A grand canonical ensemble molecular dynamics simulation study
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10.1063/1.3274805
/content/aip/journal/jcp/131/23/10.1063/1.3274805
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/23/10.1063/1.3274805
View: Figures

Figures

Image of Scheme 1.
Scheme 1.

Description of equilibrium between the gas in the gas and polymer phases.

Image of FIG. 1.
FIG. 1.

Chemical structure of PET.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

The sorption isotherm of water in PET at 300 K. The symbols represent our calculations (●) and experimental data (◼) (Ref. 14).

Image of FIG. 5.
FIG. 5.

Variation in volume of PET-water mixtures, at 300 K and 101.3 kPa, with water concentration.

Image of FIG. 6.
FIG. 6.

Comparison of calculated and experimental solubility coefficients of water in PET.

Image of FIG. 7.
FIG. 7.

Center-of-mass displacement of a typical water molecule in PET.

Image of FIG. 8.
FIG. 8.

Center-of-mass MSD of water molecules sorbed in PET.

Image of FIG. 9.
FIG. 9.

The same as Fig. 6, for diffusion coefficients.

Image of FIG. 10.
FIG. 10.

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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/content/aip/journal/jcp/131/23/10.1063/1.3274805
2009-12-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water permeability of poly(ethylene terephthalate): A grand canonical ensemble molecular dynamics simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/23/10.1063/1.3274805
10.1063/1.3274805
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