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Simulation insights into the role of antiparallel molecular association in the formation of smectic A phases

Walker, Martin; Wilson, Mark R.

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Authors

Martin Walker



Abstract

A simple dissipative particle dynamics (DPD) model is introduced, which can be used to represent a broad range of calamitic mesogens. The model allows for antiparallel association that occurs naturally in a number of mesogens with terminal dipoles, including the 4-n-alkyl-4′-cyanobiphenyl (nCB) series. Favourable antiparallel interactions lead to the formation of SmAd phases in which the layer spacing is intermediate between monolayer and bilayer. The model is easily tuned to vary the strength of antiparallel association and the SmA layer spacing, and to give either isotropic–smectic or isotropic–nematic–smectic phase sequences. The model allows for a range of other smectics: including SmA1 phases exhibiting microphase separation within layers, and smectics A structures with more complicated repeat units. For large system sizes (≥50 000 molecules) in the nematic phase, we are able to demonstrate the formation of three distinct types of cybotactic domains depending on the local interactions. Cybotactic domains are found to grow in the nematic–smectic pretransitional region as the system moves closer to TSN.

Journal Article Type Article
Acceptance Date Sep 29, 2016
Online Publication Date Sep 29, 2016
Publication Date Nov 21, 2016
Deposit Date Oct 7, 2016
Publicly Available Date Sep 29, 2017
Journal Soft Matter
Print ISSN 1744-683X
Electronic ISSN 1744-6848
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 12
Issue 43
Pages 8876-8883
DOI https://doi.org/10.1039/c6sm01920j
Public URL https://durham-repository.worktribe.com/output/1395740

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