Cookies

We use cookies to ensure that we give you the best experience on our website. By continuing to browse this repository, you give consent for essential cookies to be used. You can read more about our Privacy and Cookie Policy.


Durham Research Online
You are in:

Validating an optimized GAFF force field for liquid crystals : TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase.

Boyd, Nicola Jane and Wilson, Mark Richard (2018) 'Validating an optimized GAFF force field for liquid crystals : TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase.', Physical chemistry chemical physics., 20 (3). pp. 1485-1496.

Abstract

The GAFF-LCFF force field [N. J. Boyd et al., Phys. Chem. Chem. Phys., 2015, 17, 24851] is tested and further improved for use in the simulation of bent-core liquid crystal mesogens. Atomistic simulations are carried out on four systems of bent-core nematogens based on a central bis-(phenyl)oxadiazole (ODBP) motif, providing excellent agreement with experimental, TNI , transition temperatures. Simulations of one bent-core system (C5-Ph-ODBP-Ph-OC12) indicate the presence of a dark conglomerate (DC) phase, with the prediction of a highly unusual nematic to DC phase transition.

Item Type:Article
Full text:(AM) Accepted Manuscript
Download PDF
(4297Kb)
Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1039/C7CP07496D
Date accepted:11 December 2017
Date deposited:12 December 2017
Date of first online publication:11 December 2017
Date first made open access:11 December 2018

Save or Share this output

Export:
Export
Look up in GoogleScholar