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Atomistic simulations of a thermotropic biaxial liquid crystal

Pelaez, J.; Wilson, M.R.

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Authors

J. Pelaez



Abstract

We have performed molecular dynamics simulations of a 2,5-bis-(p-hydroxyphenyl)-1,3,4-oxadiazole mesogen ODBP-Ph-C7 at a fully atomistic level for a range of temperatures within the region that has experimentally been assigned to a biaxial nematic phase. Analysis of the data shows that the simulated nematic phase is biaxial but that the degree of biaxiality is small. The simulations show also the formation of ferroelectric domains in the nematic where the molecular short axis is aligned with the oxadiazole dipoles parallel to each other. Removal of electrostatic interactions leads to destabilization of ferroelectric domains and destabilization of the biaxiality. An additional simulation shows the slow growth of a mesophase directly from the isotropic fluid over a period of approximately 50 ns. This is the first time this has been achieved within the framework of an all-atom model.

Citation

Pelaez, J., & Wilson, M. (2006). Atomistic simulations of a thermotropic biaxial liquid crystal. Physical Review Letters, 97(26), Article 267801. https://doi.org/10.1103/physrevlett.97.267801

Journal Article Type Article
Publication Date Dec 26, 2006
Deposit Date Apr 25, 2007
Publicly Available Date Sep 20, 2010
Journal Physical Review Letters
Print ISSN 0031-9007
Electronic ISSN 1079-7114
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 97
Issue 26
Article Number 267801
DOI https://doi.org/10.1103/physrevlett.97.267801

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Copyright Statement
© 2006 by The American Physical Society. All rights reserved.






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