Atomistic simulations of a thermotropic biaxial liquid crystal

Pelaez, J.; Wilson, M.R.

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
• Public URL: https://durham-repository.worktribe.com/output/1542479