Molecular simulation study of self-assembly of tethered V-shaped nanoparticles

Trung Dac Nguyen; Zhenli Zhang; Sharon C. Glotzer

doi:10.1063/1.3025918

Molecular simulation study of self-assembly of tethered V-shaped nanoparticles

Trung Dac Nguyen, Zhenli Zhang, Sharon C. Glotzer

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

We use Brownian dynamics to investigate the self-assembly of single end tethered, laterally tethered, and double end tethered V-shaped nanoparticles. The simulation results are compared with model bent-core molecules without tethers and polymer tethered nanorods to elucidate the combined effects of V-shaped geometry and the immiscibility between the V-shaped nanoparticles and the tethers on the self-assembled structures. We show that the V-shaped geometry significantly alters the phase diagram of tethered nanoparticles and further that the immiscibility between particles and tethers leads to structures not previously predicted for bent-core molecules. Examples of mesophases predicted include honeycomb, hexagonally packed cylinders, and perforated lamellar phases.

Original language	English (US)
Article number	244903
Journal	Journal of Chemical Physics
Volume	129
Issue number	24
DOIs	https://doi.org/10.1063/1.3025918
State	Published - 2008

Funding

T.D.N. would like to thank C. R. Iacovella for helpful discussions. This work was supported by the Air Force Office of Scientific Research under MURI Grant No. FA9550-06-1-0337. T.D.N also acknowledges the Vietnam Education Foundation.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.3025918

Cite this

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title = "Molecular simulation study of self-assembly of tethered V-shaped nanoparticles",

abstract = "We use Brownian dynamics to investigate the self-assembly of single end tethered, laterally tethered, and double end tethered V-shaped nanoparticles. The simulation results are compared with model bent-core molecules without tethers and polymer tethered nanorods to elucidate the combined effects of V-shaped geometry and the immiscibility between the V-shaped nanoparticles and the tethers on the self-assembled structures. We show that the V-shaped geometry significantly alters the phase diagram of tethered nanoparticles and further that the immiscibility between particles and tethers leads to structures not previously predicted for bent-core molecules. Examples of mesophases predicted include honeycomb, hexagonally packed cylinders, and perforated lamellar phases.",

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AU - Nguyen, Trung Dac

AU - Zhang, Zhenli

AU - Glotzer, Sharon C.

N1 - Funding Information: T.D.N. would like to thank C. R. Iacovella for helpful discussions. This work was supported by the Air Force Office of Scientific Research under MURI Grant No. FA9550-06-1-0337. T.D.N also acknowledges the Vietnam Education Foundation.

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N2 - We use Brownian dynamics to investigate the self-assembly of single end tethered, laterally tethered, and double end tethered V-shaped nanoparticles. The simulation results are compared with model bent-core molecules without tethers and polymer tethered nanorods to elucidate the combined effects of V-shaped geometry and the immiscibility between the V-shaped nanoparticles and the tethers on the self-assembled structures. We show that the V-shaped geometry significantly alters the phase diagram of tethered nanoparticles and further that the immiscibility between particles and tethers leads to structures not previously predicted for bent-core molecules. Examples of mesophases predicted include honeycomb, hexagonally packed cylinders, and perforated lamellar phases.

AB - We use Brownian dynamics to investigate the self-assembly of single end tethered, laterally tethered, and double end tethered V-shaped nanoparticles. The simulation results are compared with model bent-core molecules without tethers and polymer tethered nanorods to elucidate the combined effects of V-shaped geometry and the immiscibility between the V-shaped nanoparticles and the tethers on the self-assembled structures. We show that the V-shaped geometry significantly alters the phase diagram of tethered nanoparticles and further that the immiscibility between particles and tethers leads to structures not previously predicted for bent-core molecules. Examples of mesophases predicted include honeycomb, hexagonally packed cylinders, and perforated lamellar phases.

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Molecular simulation study of self-assembly of tethered V-shaped nanoparticles

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