Self-assembly of triblock janus nanoparticle in nanotube

Noriyoshi Arai, Kenji Yausoka, Xiao Cheng Zeng

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We have performed molecular simulations to investigate morphologies and the phase diagram of the self-assembled triblock Janus nanoparticle confined to nanotubes. The triblock Janus nanoparticle is decorated with two hydrophobic caps at the north and south poles with a tunable area, separated by an electrically charged middle band. On the basis of the observed pressure- and tube-radius-dependent morphologies, we derive semiquantitative phase diagrams of the axial pressure versus the ratio of the radius of the nanoparticle to the radius of the nanotube. Three distinct walls of the nanotube, namely, hydrophobic, hydrophilic, and hydroneutral, are considered. We find that the three phase diagrams corresponding to three chemically different walls of the nanotube show some universal features. These features can be illustrated through a schematic assembly map and a roadmap on the variation of coordination number of the nanoparticles. In particular, we find that highly ordered morphologies tend to form when the coordination number of Janus particles is a multiple of 2. The orientation ordering and self-assembly behavior of the Janus nanoparticles can be qualitatively predicted when the chemical nature of the nanotube wall is known.

Original languageEnglish
Pages (from-to)179-187
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume9
Issue number1
DOIs
Publication statusPublished - 2013 Jan 8
Externally publishedYes

Fingerprint

Janus
Self assembly
Nanotubes
self assembly
nanotubes
Nanoparticles
nanoparticles
Phase diagrams
phase diagrams
coordination number
radii
circuit diagrams
Schematic diagrams
caps
Poles
poles
assembly
tubes
simulation

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Self-assembly of triblock janus nanoparticle in nanotube. / Arai, Noriyoshi; Yausoka, Kenji; Zeng, Xiao Cheng.

In: Journal of Chemical Theory and Computation, Vol. 9, No. 1, 08.01.2013, p. 179-187.

Research output: Contribution to journalArticle

Arai, Noriyoshi ; Yausoka, Kenji ; Zeng, Xiao Cheng. / Self-assembly of triblock janus nanoparticle in nanotube. In: Journal of Chemical Theory and Computation. 2013 ; Vol. 9, No. 1. pp. 179-187.
@article{289e768757c148f9848b9af28b2194e0,
title = "Self-assembly of triblock janus nanoparticle in nanotube",
abstract = "We have performed molecular simulations to investigate morphologies and the phase diagram of the self-assembled triblock Janus nanoparticle confined to nanotubes. The triblock Janus nanoparticle is decorated with two hydrophobic caps at the north and south poles with a tunable area, separated by an electrically charged middle band. On the basis of the observed pressure- and tube-radius-dependent morphologies, we derive semiquantitative phase diagrams of the axial pressure versus the ratio of the radius of the nanoparticle to the radius of the nanotube. Three distinct walls of the nanotube, namely, hydrophobic, hydrophilic, and hydroneutral, are considered. We find that the three phase diagrams corresponding to three chemically different walls of the nanotube show some universal features. These features can be illustrated through a schematic assembly map and a roadmap on the variation of coordination number of the nanoparticles. In particular, we find that highly ordered morphologies tend to form when the coordination number of Janus particles is a multiple of 2. The orientation ordering and self-assembly behavior of the Janus nanoparticles can be qualitatively predicted when the chemical nature of the nanotube wall is known.",
author = "Noriyoshi Arai and Kenji Yausoka and Zeng, {Xiao Cheng}",
year = "2013",
month = "1",
day = "8",
doi = "10.1021/ct3007748",
language = "English",
volume = "9",
pages = "179--187",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "1",

}

TY - JOUR

T1 - Self-assembly of triblock janus nanoparticle in nanotube

AU - Arai, Noriyoshi

AU - Yausoka, Kenji

AU - Zeng, Xiao Cheng

PY - 2013/1/8

Y1 - 2013/1/8

N2 - We have performed molecular simulations to investigate morphologies and the phase diagram of the self-assembled triblock Janus nanoparticle confined to nanotubes. The triblock Janus nanoparticle is decorated with two hydrophobic caps at the north and south poles with a tunable area, separated by an electrically charged middle band. On the basis of the observed pressure- and tube-radius-dependent morphologies, we derive semiquantitative phase diagrams of the axial pressure versus the ratio of the radius of the nanoparticle to the radius of the nanotube. Three distinct walls of the nanotube, namely, hydrophobic, hydrophilic, and hydroneutral, are considered. We find that the three phase diagrams corresponding to three chemically different walls of the nanotube show some universal features. These features can be illustrated through a schematic assembly map and a roadmap on the variation of coordination number of the nanoparticles. In particular, we find that highly ordered morphologies tend to form when the coordination number of Janus particles is a multiple of 2. The orientation ordering and self-assembly behavior of the Janus nanoparticles can be qualitatively predicted when the chemical nature of the nanotube wall is known.

AB - We have performed molecular simulations to investigate morphologies and the phase diagram of the self-assembled triblock Janus nanoparticle confined to nanotubes. The triblock Janus nanoparticle is decorated with two hydrophobic caps at the north and south poles with a tunable area, separated by an electrically charged middle band. On the basis of the observed pressure- and tube-radius-dependent morphologies, we derive semiquantitative phase diagrams of the axial pressure versus the ratio of the radius of the nanoparticle to the radius of the nanotube. Three distinct walls of the nanotube, namely, hydrophobic, hydrophilic, and hydroneutral, are considered. We find that the three phase diagrams corresponding to three chemically different walls of the nanotube show some universal features. These features can be illustrated through a schematic assembly map and a roadmap on the variation of coordination number of the nanoparticles. In particular, we find that highly ordered morphologies tend to form when the coordination number of Janus particles is a multiple of 2. The orientation ordering and self-assembly behavior of the Janus nanoparticles can be qualitatively predicted when the chemical nature of the nanotube wall is known.

UR - http://www.scopus.com/inward/record.url?scp=84872130244&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84872130244&partnerID=8YFLogxK

U2 - 10.1021/ct3007748

DO - 10.1021/ct3007748

M3 - Article

VL - 9

SP - 179

EP - 187

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 1

ER -