Revealing highly unbalanced energy barriers in the extension and contraction of the muscle-like motion of a [c2]daisy chain

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Yan-Ling Zhao
  • Rui-Qin Zhang
  • Christian Minot
  • Klaus Hermann
  • Michel A. Van Hove

Detail(s)

Original languageEnglish
Pages (from-to)18318-18326
Journal / PublicationPhysical Chemistry Chemical Physics
Volume17
Issue number28
Online published19 May 2015
Publication statusPublished - 28 Jul 2015

Link(s)

Abstract

Nanoscale muscle-like materials have aroused great interest as they may provide controllable mechanical operations by artificial actuations. Molecular designs to achieve the desired motion at the macroscopic scale in experiments require atomic level understanding. By systematic quantum chemical and molecular dynamics calculations we reveal that the length change is not only due to the linear telescoping from the dibenzo[24]crown-8 recognition at two docking stations but also the folding/unfolding of two bulky stoppers. The extension and contraction processes of a [c2]daisy chain under acidic vs. basic conditions are exothermic but need to cross very different energy barriers, being at least double the height under acidic compared to basic conditions, hindering balanced cyclic motions at moderate excitation. Our result suggests that to realize the desired muscle-like motion one should adopt sufficiently high external excitation, using for example reasonably high temperature and further optimizing the solution used.

Research Area(s)

Citation Format(s)

Revealing highly unbalanced energy barriers in the extension and contraction of the muscle-like motion of a [c2]daisy chain. / Zhao, Yan-Ling; Zhang, Rui-Qin; Minot, Christian et al.
In: Physical Chemistry Chemical Physics, Vol. 17, No. 28, 28.07.2015, p. 18318-18326.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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