Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation

Scientific Reports
Zhuonan LiuMesfin Tsige

Abstract

Various soluble hydrophilic macroions can self-assemble into hollow, spherical, monolayered supramolecular "blackberry"-type structures, despite their like-charged nature. However, how the 3-D symmetrical macroions prefer to form 2-D monolayers in bulk solution, especially for the highly symmetrical "Keplerate" polyoxometalates and functionalized C60 macroions has been a mystery. Through molecular dynamics simulations, using a model specifically designed for macroions in solution, the mechanism of this intriguing symmetry-breaking process is found to be related to the apparently asymmetric charge distribution on the surface of macroions in the equatorial belt area (the area which can be effectively involved in the counterion-mediated attraction). As a result, the electric field lines around macroions during the self-assembly process clearly show that the symmetry-breaking happens at the dimer level effectively defining the plane of the self-assembly. These findings are expected to contribute to our fundamental knowledge of complex solution systems that are found in many fields from materials science to biological phenomena.

References

Dec 26, 2001·Chemical Reviews·S LeiningerP J Stang
Sep 13, 2002·Journal of the American Chemical Society·Tianbo Liu
Jan 9, 2003·Journal of the American Chemical Society·Tianbo Liu
Jul 13, 2006·The Journal of Physical Chemistry. a·Xavier LópezJosep M Poblet
Apr 29, 2008·Langmuir : the ACS Journal of Surfaces and Colloids·Jie ZhangTianbo Liu
Jul 2, 2008·The Journal of Physical Chemistry. B·Frédéric LeroyJosep Bonet Avalos
Nov 5, 2011·Journal of the American Chemical Society·Immanuel Willerich, Franziska Gröhn
Dec 6, 2012·Chemical Communications : Chem Comm·Fadi HasoTianbo Liu
Nov 10, 2015·Chemistry : a European Journal·Seyed Ali EghtesadiTianbo Liu
May 25, 2016·Scientific Reports·Zhuonan LiuMesfin Tsige
Feb 22, 2017·Nature Chemistry·Ming YangNicholas A Kotov

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