Self-assembled nanocapsules in water: A molecular mechanistic study

Hang XIAO, Xiaoyang SHI, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

4 Citations (Scopus)


The self-assembly mechanism of one-end-open carbon nanotubes (CNTs) suspended in an aqueous solution was studied by molecular dynamics simulations. It was shown that two one-end-open CNTs with different diameters can coaxially self-assemble into a nanocapsule. The nanocapsules formed were stable in aqueous solution under ambient conditions, and the pressure inside the nanocapsule was much higher than the ambient pressure due to the van der Waals interactions between the two parts of the nanocapsule. The effects of the normalized radius difference, normalized inter-tube distance and aspect ratio of the CNT pairs were systematically explored. The electric field response of the nanocapsules was studied using ab initio molecular dynamics simulations, which shows that the nanocapsules can be opened by applying an external electric field, due to the polarization of carbon atoms. This discovery not only sheds light on a simple yet robust nanocapsule self-assembly mechanism, but also underpins potential innovations in drug delivery, nano-reactors, etc. © the Owner Societies.
Original languageEnglish
Pages (from-to)20377-20382
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number31
Early online date26 Jun 2017
Publication statusPublished - 21 Aug 2017
Externally publishedYes

Bibliographical note

X. C. acknowledges support from the National Natural Science Foundation of China (11372241 and 11572238), the Advanced Research Projects Agency Energy (DE-AR0000396) and the Air Force Office of Scientific Research (FA9550-12-1-0159).


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