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Bidirectional mapping between self-consistent field theory and molecular dynamics: Application to immiscible homopolymer blends
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10.1063/1.2776261
/content/aip/journal/jcp/127/14/10.1063/1.2776261
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2776261

Figures

Image of FIG. 1.
FIG. 1.

Probability distribution of for bead-necklace chain (symbols) and equivalent freely jointed chain (lines) homopolymer melts as obtained from MD simulations and SCFT calculations, respectively.

Image of FIG. 2.
FIG. 2.

Correlation between interfacial width and interaction parameter in SCFT.

Image of FIG. 3.
FIG. 3.

Normalized (a) and un-normalized (b) density profiles for the homopolymer blends as obtained from MD simulations (symbols) and SCFT calculations (lines).

Image of FIG. 4.
FIG. 4.

Normalized fractions of (a) end and (b) middle beads/segments as a function of position from the interface as obtained from MD (symbols) and SCFT (lines).

Image of FIG. 5.
FIG. 5.

Component of chain radius of gyration as a function of position from the interface. is normalized by its bulk value. Symbols: MD simulations of bead-necklace blends; lines: SCFT predictions for equivalent freely jointed chain blends.

Image of FIG. 6.
FIG. 6.

(a) Schematic illustration of the reverse mapping of a freely jointed chain (defined by solid line segments) onto the equivalent bead-necklace model chain (large circles) with bead centers (small filled circles) positioned along the contour of the freely jointed chain. (b) Snapshot of an freely jointed chain and the corresponding bead-necklace chain.

Image of FIG. 7.
FIG. 7.

Probability distribution for statistical segments in a subvolume of size of .

Image of FIG. 8.
FIG. 8.

as a function of as obtained from well equilibrated MD simulations, reverse-mapped (with and without excluded volume interactions), and relaxed configurations.

Image of FIG. 9.
FIG. 9.

Time evolution of the average energy per bead for four reverse-mapped bead-necklace configurations during relaxation MD simulations. Horizontal line indicates the average value obtained from well equilibrated MD simulations.

Image of FIG. 10.
FIG. 10.

(a) and phase density profiles and (b) fraction of end beads along direction as obtained from well equilibrated MD simulations (line) and from reverse mapped with excluded volume interactions and subsequently relaxed configurations.

Tables

Generic image for table
Table I.

Parameters used to relate MD and SCFT calculations.

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/content/aip/journal/jcp/127/14/10.1063/1.2776261
2007-10-08
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Bidirectional mapping between self-consistent field theory and molecular dynamics: Application to immiscible homopolymer blends
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2776261
10.1063/1.2776261
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