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A computer simulation study of the formation of liquid crystal nanodroplets from a homogeneous solution
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10.1063/1.2430710
/content/aip/journal/jcp/126/4/10.1063/1.2430710
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2430710

Figures

Image of FIG. 1.
FIG. 1.

(Color) Representative solvent-solvent (LJ-LJ), side-by-side solute-solute (GB-GB), and lateral heterogeneous (GB-LJ) pair interaction curves for the solute-solvent coupling parameters considered in this work. The LJ-LJ and GB-LJ with curves are superimposed.

Image of FIG. 2.
FIG. 2.

(Color) Sequence of snapshots showing the dynamics of aggregation for the system at , , and . To help in the visualization, the LJ solvent particles are rendered at 20% of their actual size.

Image of FIG. 3.
FIG. 3.

(Color) Snapshot of an system after time units showing how the solute aggregates into several distinct nanodroplets. The system has been simulated starting from an equilibrated and uniform solution with at , , and . To help in the visualization, the LJ solvent particles are rendered at 20% of their actual size.

Image of FIG. 4.
FIG. 4.

(Color online) Time evolution of the ratio between the weighted average numbers of core and interface droplet particles at for the , 0.04, and 0.08 systems.

Image of FIG. 5.
FIG. 5.

(Color online) Time evolution of the weighted average diagonal inertia tensor anisotropy .

Image of FIG. 6.
FIG. 6.

(Color) Example of droplet fluctuations in shape. The three snapshots are relative to the , system at different MD simulation times. (See Fig. 2 for additional details.)

Image of FIG. 7.
FIG. 7.

(Color online) Solute-solvent radial cross-correlation function for the systems with solute mole fraction .

Image of FIG. 8.
FIG. 8.

(Color online) Comparison of solute-solute radial autocorrelation functions for the mixtures at same temperature and solute mole fractions , 0.04, 0.03, 0.02, and 0.01.

Image of FIG. 9.
FIG. 9.

(Color online) Relative average droplet density as a function of distance from the droplet center of mass at for systems with various concentrations.

Image of FIG. 10.
FIG. 10.

(Color online) Initial evolution of the instantaneous weighted droplet order parameter for a mixture of particles with mole fraction at and coupling parameters , , and .

Image of FIG. 11.
FIG. 11.

(Color online) Evolution of the instantaneous weighted droplet order parameter for a mixture of particles with mole fraction , coupling parameter , at and , 2.4, and 2.6. The vertical line at gives the initial time of the averaging process, while the horizontal lines correspond to the average obtained for .

Image of FIG. 12.
FIG. 12.

(Color online) Temperature dependence of the average droplet orientational order parameter after nanodroplet formation and stabilization for the systems with solute mole fractions , 0.04, and 0.08 and coupling parameter . At the LJ solvent freezes.

Image of FIG. 13.
FIG. 13.

(Color online) Solute concentration dependence of the average droplet orientational order parameter computed with respect to the single aggregates for the , 0.040, 0.035, 0.030, 0.025, 0.020, and 0.015 systems at . For the sample the solute does not aggregate.

Image of FIG. 14.
FIG. 14.

(Color) Phase structures observed for the GB nanodroplets in mixtures with solute mole fractions , 0.04, and 0.02 in the temperature range studied. The labeling used to identify the structures is solvent (crystal/glass), drop(s), drop(s), drop(s), and mixture.

Tables

Generic image for table
Table I.

Cumulative results for the MD simulation of nanodroplet aggregation in GB-LJ mixtures with mole fractions , 0.04, and 0.08, and solute-solvent interaction parameter , pressure , and sample size . The labeling used to identify the structures is solvent (crystal/glass), drop(s), drop(s), drop(s), and mixture, and (a) for samples showing two or more ordered aggregates with different director orientations, and (c) for a channel-like aggregate crossing the whole MD sample (a periodic boundary condition artifact).

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/content/aip/journal/jcp/126/4/10.1063/1.2430710
2007-01-26
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A computer simulation study of the formation of liquid crystal nanodroplets from a homogeneous solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/4/10.1063/1.2430710
10.1063/1.2430710
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