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Stretching tethered polymer chains: Density functional approach
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10.1063/1.4807086
/content/aip/journal/jcp/138/20/10.1063/1.4807086
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807086
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic graph of a polymer chain, partially pulled off from the plane by an external force which keeps its th segment at height , cf. Fig. 2(b) of Ref. .

Image of FIG. 2.
FIG. 2.

(Part (a)) The force acting on the last segment of a single chain, , in the limit of . A comparison of the computer simulations (symbols) with the DFT results (solid lines) for the chains built of = 10, 20, and 30 segments. Dotted line denotes the results of Eq. (2) . The bulk fluid density is . (Parts (b) and (c)) Comparisons of MC (symbols) and DFT forces for the chains of = 10 (part (b)) and 20 (part (c)) segments. The grafting density is 0.01 and the bulk fluid density is . (Part (d)) The force for the ideal chain model and for = 10, 20, and 30. The computer simulation data are displayed as symbols and the DFT results as lines. The inset shows the behavior of the force at small values of (only computer simulation results are displayed).

Image of FIG. 3.
FIG. 3.

(Parts (a) and (b)) The force acting on the segments for the system of 16-mers. The grafting density is (black lines) and 0.05 (red lines). The bulk fluid density is (part (a)) and 0.6 (part (b)). The nomenclature of the lines is explained in part (a). Black symbols illustrate forces for = 8 (filled circles) and = 4 (stars) obtained for . Part (c) illustrates systematic changes of with for the system of 32-mers at the grafting density . All lines are explained in the figure.

Image of FIG. 4.
FIG. 4.

The fluid density profile (part (a)) and the total segment density profile (part (b)) (dashed line) for the system of 16-mers. The bulk fluid density is ρ] = 0.6 and the grafting density is ρ] = 0.01. The legend is given in Fig. 4(a).

Image of FIG. 5.
FIG. 5.

Dependence of the force on the size of fluid molecules. The values of all the parameters are given in the figure.

Image of FIG. 6.
FIG. 6.

A comparison of the forces and for = 10, 8, 6, and 3 for 10-mers.

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/content/aip/journal/jcp/138/20/10.1063/1.4807086
2013-05-23
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Stretching tethered polymer chains: Density functional approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807086
10.1063/1.4807086
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