Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

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.

Publication Date

2015

Source Publication Title

Physical Chemistry Chemical Physics

Volume

17

Issue

28

Start Page

18318

End Page

18326

Publisher

Royal Society of Chemistry

Peer Reviewed

1

DOI

10.1039/c5cp00315f

Link to Publisher's Edition

https://dx.doi.org/10.1039/c5cp00315f

ISSN (print)

14639084

Additional Files

JA-5059-28224_suppl.pdf (1658 kB)
JA-5059-28224_video1.avi (4767 kB)
JA-5059-28224_video2.avi (4767 kB)

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