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Liquid-crystal mediated nanoparticle interactions and gel formation
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10.1063/1.4802774
/content/aip/journal/jcp/138/19/10.1063/1.4802774
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4802774

Figures

Image of FIG. 1.
FIG. 1.

Interaction potential for Gay–Berne mesogens using the parameters (κ, κ′, μ, υ) = (3, 5, 2, 1) in the notation of Ref. . The configurations correspond to end-to-end (− −), end to side (| −), crossed (×), and side-to-side (| |) arrangements. Crossed mesogens have an interaction equivalent to Lennard-Jones spheres with ε = 1 and σ = 1.

Image of FIG. 2.
FIG. 2.

Surface anchoring potential of Gay–Berne mesogens to nanoparticle surfaces for the parameter sets listed in Table II . The planar anchoring potential is plotted with lines, while symbols of the same color are used for homeotropic anchoring. For clarity, each sequential parameter set is offset from the previous by . Dashed zero-potential lines are included to guide the eye.

Image of FIG. 3.
FIG. 3.

Free energy as a function of order parameter for various densities obtained through metadynamics. Pictured are densities ρ* from 0.264 to 0.356, with the six values ρ* = {0.264 (open squares), 0.279 (solid squares), 0.294 (open triangles), 0.321 (closed triangles), 0.338 (open diamonds), and 0.356 (solid diamonds)} emphasized using points for clarity. A total of 30 independent runs, including three duplicates for each density, are shown. The first four highlighted densities are utilized to obtain potentials of mean force in later simulation.

Image of FIG. 4.
FIG. 4.

Potential of mean force as a function of center-to-center separation for equivalent planar and homeotropic anchoring depths at the surface of the nanoparticle (cf. System I in Table II ). Densities ρ* = 0.264, 0.279, 0.294 lie in the isotropic regime, while ρ* = 0.321 is nematic (cf. Fig. 3 ).

Image of FIG. 5.
FIG. 5.

Potential of mean force for weak planar anchoring at the surface of a nanoparticle (cf. System II in Table II ).

Image of FIG. 6.
FIG. 6.

Potential of mean force for strong planar anchoring at the surface of a nanoparticle (cf. System III in Table II ).

Image of FIG. 7.
FIG. 7.

Potential of mean force for weak homeotropic anchoring at the surface of a nanoparticle (cf. System IV in Table II ).

Image of FIG. 8.
FIG. 8.

Potential of mean force for strong homeotropic anchoring at the surface of a nanoparticle (cf. System V in Table II ).

Image of FIG. 9.
FIG. 9.

Representative attractive configurations for two systems. Mesogens are colored by local order parameter to elucidate how structure influences the potential of mean force. (a) A configuration contributing to the attractive well for ρ* = 0.294 in the isotropic phase with anchoring parameters II in Table II . Pure red particles have local ordering > 0.3, while pure blue particles are disordered. While mesogens near each particle are disordered, planar-anchored mesogens are seen to be shared by adjacent nanoparticles. (b) A configuration from the attractive well for ρ* = 0.321 in the nematic phase and anchoring parameters V in Table II . Pure red particles have ordering > 0.5 while pure blue particles are disordered. A three-ring structure is visible within the disordered particles.

Image of FIG. 10.
FIG. 10.

Mean-square displacement of nanoparticles at 12.4% loading fraction. Anchoring conditions refer to Table II .

Image of FIG. 11.
FIG. 11.

Residual strain during the time-dependent relaxation protocol described in the text. Clockwise from top left: isotropic fluid with strong planar anchoring, nematic fluid with strong planar anchoring, nematic fluid with strong homeotropic anchoring, and isotropic fluid with strong homeotropic anchoring. Roman numerals refer to anchoring conditions in Table II . Colors: σ, red; σ, green; σ, blue.

Tables

Generic image for table
Table I.

Metadynamics parameters for nematic order parameter and potential of mean force simulations. The pseudotemperature Δ is an additional parameter used in well-tempered metadynamics (cf. Ref. ), such as the simulations performed here. For further details, see the text.

Generic image for table
Table II.

Anchoring parameters for PMF simulations.

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/content/aip/journal/jcp/138/19/10.1063/1.4802774
2013-05-17
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Liquid-crystal mediated nanoparticle interactions and gel formation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4802774
10.1063/1.4802774
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