Sims, Mark T. orcid.org/0000-0001-9438-5527, Abbott, Laurence C., Cowling, Stephen J. orcid.org/0000-0002-4771-9886 et al. (2 more authors) (2015) Dyes in Liquid Crystals:Experimental and Computational Studies of a Guest-Host System Based on a Combined DFT and MD Approach. Chemistry - A European Journal. pp. 10123-10130. ISSN 1521-3765
Abstract
Practical applications of guest-host liquid crystal systems are critically dependent on the alignment of the guest species within the liquid crystal host. UV/Vis absorption spectroscopy shows that the 1,5-dihydroxy-2,6-bis-(4-propylphenyl)-9,10-anthraquinone dye aligns within the E7 nematic host, giving an experimental dichroic ratio of 9.40 and dye order parameter of 0.74. This alignment was modelled by using a combination of density functional theory (DFT) and molecular dynamics (MD) computational approaches that do not require the input of experimental data. Time-dependent DFT calculations show that the electronic transition dipole moment is highly aligned with the long molecular axis of the dye. Fully atomistic MD simulations show that the long axis of the dye is less highly aligned within the E7 host, indicating that this contribution limits the overall dye alignment and, thereby, the potential practical applications of this particular system. Importantly, this study demonstrates an experimental and combined DFT and MD computational approach that may be applied generally to guest-host systems, providing a potential route to their rational design. Model guest: A guest anthraquinone dye that aligns within a nematic liquid crystal host is modelled by a combined computational approach. DFT calculations give the alignment of the transition dipole moment within the dye, and fully atomistic MD simulations model the alignment of the dye within the host.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2015 The Authors. This content is made available by the publisher under a Creative Commons CC BY Licence |
Keywords: | density functional calculations,dyes/pigments,liquid crystals,molecular dynamics,UV/Vis spectroscopy |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) The University of York |
Funding Information: | Funder Grant number EPSRC EP/M020584/1 |
Depositing User: | Pure (York) |
Date Deposited: | 23 Dec 2015 12:00 |
Last Modified: | 11 Dec 2024 00:09 |
Published Version: | https://doi.org/10.1002/chem.201406372 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1002/chem.201406372 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:92947 |
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