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A molecular dynamics simulation study on polymer networks of end-linked flexible or rigid chains
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10.1063/1.2790007
/content/aip/journal/jcp/127/16/10.1063/1.2790007
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2790007

Figures

Image of FIG. 1.
FIG. 1.

Example diagrams of the models used in this simulation: (a) flexible precursor chain, (b) rigid precursor chain, and (c) trifunctional cross-linker.

Image of FIG. 2.
FIG. 2.

Double logarithmic plots of the fraction of unreacted chain ends as a function of time for flexible systems (open) and rigid systems (closed). The broken line expresses the slope of with .

Image of FIG. 3.
FIG. 3.

Double logarithmic plots of the number of molecules as a function of time for flexible systems (open) and rigid systems (closed).

Image of FIG. 4.
FIG. 4.

The normalized fraction of intermolecular loops as a function of time for flexible systems (open) and rigid systems (closed) (symbols as in Fig. 2).

Image of FIG. 5.
FIG. 5.

Snapshots of network structure resulting at : (a) flexible chain network and (b) rigid chain network.

Image of FIG. 6.
FIG. 6.

Double logarithmic plots of the scattering function vs the scattering vector of the resulting networks (open) and sol state (closed) for (a) flexible systems and (b) rigid systems. The solid lines indicate slopes of in (a) and in (b). Excess scattering appears in the regions indicated by arrows.

Image of FIG. 7.
FIG. 7.

The pair distribution functions of the flexible chain (solid line) and the rigid chain (broken line) networks at density 0.01, (b) 0.03, (c) 0.05, (d) 0.07, (e) 0.09, and (f) 0.11.

Image of FIG. 8.
FIG. 8.

The spatial distribution (frequency of empty sphere in the system as a function of diameter) of the flexible (open circles) and the rigid (closed circles) networks at different densities 0.01, (b) 0.03, (c) 0.05, (d) 0.07, (e) 0.09, and (f) 0.11.

Image of FIG. 9.
FIG. 9.

(Color) Snapshots of the system as a function of time highlighting the different network evolution and structure of networks resulting from (a) the flexible system and (b) the rigid system at . Molecules separated by color are unattached. Due to restrictions in the variety of colors, distinct molecules are shown in no more than ten colors.

Tables

Generic image for table
Table I.

The values of parameters used in this simulation.

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/content/aip/journal/jcp/127/16/10.1063/1.2790007
2007-10-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A molecular dynamics simulation study on polymer networks of end-linked flexible or rigid chains
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2790007
10.1063/1.2790007
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