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Phase behaviors of polymer solutions using molecular simulation technique
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10.1063/1.2967859
/content/aip/journal/jcp/129/6/10.1063/1.2967859
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2967859

Figures

Image of FIG. 1.
FIG. 1.

Schematic of molecular thermodynamics approach.

Image of FIG. 2.
FIG. 2.

(a) The model structure of polymer (PIB). (b) represents simplified polymer repeat unit with the dummy atoms. The “c’s” indicate the dummy atoms.

Image of FIG. 3.
FIG. 3.

(a) The model structure of polymer (PEO). (b) represents simplified specific group of polymer. The “c’s” indicate the dummy atoms.

Image of FIG. 4.
FIG. 4.

Comparison between experimental data (Ref. 30) and theoretical predictions using the parameter values in Table I. Solvent activity for PDMS/benzene at .

Image of FIG. 5.
FIG. 5.

Comparison between experimental data (Ref. 33) and theoretical predictions using the parameter values in Table I. Solvent activity for PIB/pentane at .

Image of FIG. 6.
FIG. 6.

Comparison between experimental data (Ref. 34) and theoretical predictions using the parameter values in Table I. Solvent activity for PIB/benzene at .

Image of FIG. 7.
FIG. 7.

Comparison between experimental data (Ref. 34) and theoretical predictions using the parameter values in Table I. Solvent activity for PIB/cyclohexane at .

Image of FIG. 8.
FIG. 8.

Comparison between experimental data (Ref. 30) and theoretical predictions using the parameter values in Table I. Solvent activity for toluene and heptane with PDMS at (a) 298.15 and (b) .

Image of FIG. 9.
FIG. 9.

Solvent activity for toluene with PS, PDMS, and PIB at .

Image of FIG. 10.
FIG. 10.

Solvent activity for pentane with PIB at .

Image of FIG. 11.
FIG. 11.

The effect of specific interaction energy on the predicted VLE data for PEO/water at (Ref. 38).

Image of FIG. 12.
FIG. 12.

The effect of specific interaction energy on the predicted VLE data for PPO/water at (Ref. 38).

Tables

Generic image for table
Table I.

Interaction energy parameters calculated by molecular simulation.

Generic image for table
Table II.

Specific interaction energy parameters calculated by molecular simulation.

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/content/aip/journal/jcp/129/6/10.1063/1.2967859
2008-08-12
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Phase behaviors of polymer solutions using molecular simulation technique
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2967859
10.1063/1.2967859
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