Self-assembly of triblock janus nanoparticle in nanotube

Noriyoshi Arai, Kenji Yausoka, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

32 Scopus citations


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 (US)
Pages (from-to)179-187
Number of pages9
JournalJournal of Chemical Theory and Computation
Issue number1
StatePublished - Jan 8 2013

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry


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