Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
A Computational Approach to the Structure and Motion of Hexakis(pentyloxy)triphenylene(THE5) in Discotic Mesophase
Isamu OnoShoichi Kondo
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1992 Volume 65 Issue 4 Pages 1057-1061

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Abstract

A molecular dynamics simulation using the atom–atom potential was applied to THE5 of a disk-like mesogenic molecule. The calculations were carried out in a canonical (NVT) ensemble. The results show that the time-averaged molecular properties and molecular ordering are in agreement with experiment. The effects of molecular flexibility in side chains are clearly demonstrated in the profile of the order parameters of each C–H bond.

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© 1992 The Chemical Society of Japan
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