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A Monte Carlo study of the mesophases formed by polar bent-shaped molecules
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10.1063/1.2176622
/content/aip/journal/jcp/124/12/10.1063/1.2176622
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/12/10.1063/1.2176622

Figures

Image of FIG. 1.
FIG. 1.

Sketches of banana-shaped models obtained by rigidly linking three equivalent GB sites, with (a) one central dipole parallel to or [(b) and (c)] two lateral dipoles at different positions. Site centers with respect to the center of mass are for the central site and for the lateral sites. The particle aperture angle is in all cases. Dipole centers are coincident with GB centers in (a) and (b) and offset from it towards the tips along the GB principal axis in (c). Dipoles are lying on the xz plane with polar orientations (a) and [(b) and (c)] .

Image of FIG. 2.
FIG. 2.

Orientational and biaxial order parameters (a) and (b) for the three studied systems (one central dipole, two lateral dipoles, and two terminal dipoles with a tilted box) of GB banana particles as functions of temperature. The dimensionless pressure is . Results for the dipoleless system are also shown for comparison.

Image of FIG. 3.
FIG. 3.

One central dipole: (a) lateral view of a smectic snapshot at , as obtained from MC simulations (the color code indicates the orientation of the molecular axis); (b) radial correlation function ; and (c) density along the director .

Image of FIG. 4.
FIG. 4.

One central dipole: (a) lateral view of a smectic snapshot at , as obtained from MC simulations (the color code indicates the orientation of the molecular axis); (b) first rank and (c) second rank orientational pair correlations.

Image of FIG. 5.
FIG. 5.

Two lateral dipoles: (a) lateral view of a smectic snapshot at , as obtained from NPT MC simulations (the color code indicates the orientation of the molecular axis); (b) radial correlation function ; and (c) density along the director .

Image of FIG. 6.
FIG. 6.

Two lateral dipoles: (a) lateral view of a smectic snapshot at , as obtained from NPT MC simulations (the color code indicates the orientation of the molecular axis); (b) first rank and (c) second rank orientational pair correlations.

Image of FIG. 7.
FIG. 7.

Two terminal dipoles: (a) lateral view of a smectic snapshot at , as obtained from NPT MC simulations (the color code indicates the orientation of the molecular axis); (b) radial correlation function ; and (c) density along the director .

Image of FIG. 8.
FIG. 8.

Two terminal dipoles: (a) lateral view of a smectic J snapshot at , as obtained from NPT MC simulations (the color code indicates the orientation of the molecular axis); (b) first rank and (c) second rank orientational pair correlations; and (d) a chiral pair invariant.

Tables

Generic image for table
Table I.

Values at different temperatures for orientational , biaxial , and in-plane polar order parameters; tilt angle ; hexatic order parameter ; and type of smectic phase from the MC simulations of the three (, central, , lateral, , terminal) systems studied.

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/content/aip/journal/jcp/124/12/10.1063/1.2176622
2006-03-28
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A Monte Carlo study of the mesophases formed by polar bent-shaped molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/12/10.1063/1.2176622
10.1063/1.2176622
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