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Parametrization of the Gay–Berne potential for conjugated oligomer with a high aspect ratio
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10.1063/1.3467200
/content/aip/journal/jcp/133/6/10.1063/1.3467200
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3467200

Figures

Image of FIG. 1.
FIG. 1.

(a) Full-atom representation and the ellipsoid model (dashed-line contour) for a MEH-PPV oligomer with uniformly distributed tetrahedral defects. Four representative arrangements, (b) side-by-side, (c) cross, (d) T-shape, and (e) end-to-end, have been employed in the parametrization of the GB potential.

Image of FIG. 2.
FIG. 2.

Comparison of the predicted potential curves between AMD computations (symbols) and the parametrized GB model (lines), Eq. (1), for four representative arrangements of two like MEH-PPV oligomers. The inset shows the zoomed plots of the results for the side-by-side and cross arrangements.

Image of FIG. 3.
FIG. 3.

Comparison of the predicted potential curves between AMD computations and the parametrized GB model, Eq. (1), for various arrangements of two like MEH-PPV oligomers.

Image of FIG. 4.
FIG. 4.

Back-mapping of a simulation subsystem from the CG ellipsoids (top) to the full-atom representations (bottom), where the two asymmetric alkoxy side chains were not shown explicitly.

Image of FIG. 5.
FIG. 5.

Comparison of the predicted radial distribution functions between CGMC and AMD simulations for a dense system of MEH-PPV oligomers. Each peak is numbered and identified with a specific spatial correlation.

Image of FIG. 6.
FIG. 6.

Comparison of the predicted radial-angular distributions between CGMC and AMD simulations for a dense system of MEH-PPV oligomers. The two-dimensional histogram of for each pair of molecules is normalized by and color-coded from blue (low density) to red (high density).

Tables

Generic image for table
Table I.

The harmonic-restraint potentials imposed during the umbrella sampling for four representative arrangements of two like MEH-PPV oligomers. (The potential parameters and for each arrangement were indicated in Figs. 1(b)–1(e), and the force constants were all set to be for bond length and for bond angles.)

Generic image for table
Table II.

Parameter values of the GB potential determined by simplex optimizations.

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/content/aip/journal/jcp/133/6/10.1063/1.3467200
2010-08-10
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Parametrization of the Gay–Berne potential for conjugated oligomer with a high aspect ratio
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3467200
10.1063/1.3467200
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