Characterisation of N-(Octadecyl)-1,8-naphthalimide Monolayer Compression Using Molecular Dynamics and Experimental Approaches.

Show simple item record Welsh, Ivan en Draper, Daria en Kim, Jaehwan en Kitchen, Jonathan A en Allison, Jane en 2020-02-14T03:49:17Z en 2019-04 en
dc.identifier.issn 1861-4728 en
dc.identifier.uri en
dc.description.abstract The development of luminescent surfaces is an active area of supramolecular chemistry, particularly for the development of new sensing platforms. One particularly useful surface deposition method is the Langmuir-Blodgett technique where organic amphiphilic fluorophores (e.g. 1,8-naphthalimides) can form ordered monolayers at an air-water interface before being deposited onto solid supports. The ability to simulate monolayer formation and consequently develop predictability over film formation would allow for significant advances in the luminescent materials field where synthesis might be directed by simulation data. Here, we compare pressure-area isotherms of N-(octadecyl)-1,8-naphthalimide determined experimentally, using the Langmuir-Blodgett technique, and computationally, using three different simulation techniques. We find that all three simulation techniques are able to describe the liquid-condensed/liquid-expanded region of the isotherm, and that the isotherms are highly similar in this region, although the NγT ensemble performs best. Experimental isotherms showed film formation properties that align with the simulation data, suggesting that simulations are a viable means to direct synthesis. Investigation of the underlying structural details disclosed by the simulations reveals the compression-induced ordering at atomic-level detail, which will allow prediction of how functionalisation of the naphthalimides will alter the monolayer compression and mounting process. en
dc.format.medium Print-Electronic en
dc.language eng en
dc.relation.ispartofseries Chemistry, an Asian journal en
dc.rights Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. en
dc.rights.uri en
dc.title Characterisation of N-(Octadecyl)-1,8-naphthalimide Monolayer Compression Using Molecular Dynamics and Experimental Approaches. en
dc.type Journal Article en
dc.identifier.doi 10.1002/asia.201801736 en
pubs.issue 8 en
pubs.begin-page 1221 en
pubs.volume 14 en
dc.rights.holder Copyright: The author en
pubs.end-page 1229 en
pubs.publication-status Published en
dc.rights.accessrights en
pubs.subtype Journal Article en
pubs.elements-id 760095 en Science en Biological Sciences en
dc.identifier.eissn 1861-471X en
pubs.record-created-at-source-date 2019-01-22 en
pubs.dimensions-id 30663846 en

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