Glass transition temperature prediction of disordered molecular solids

Abstract Glass transition temperature, T g, is the key quantity for assessing morphological stability and molecular ordering of films of organic semiconductors. A reliable prediction of T g from the chemical structure is, however, challenging, as it is sensitive to both molecular interactions and an...

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Autores principales:	Kun-Han Lin, Leanne Paterson, Falk May, Denis Andrienko
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/57d92183e6db453eae527307d3cc230e
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spelling	oai:doaj.org-article:57d92183e6db453eae527307d3cc230e2021-11-14T12:15:29ZGlass transition temperature prediction of disordered molecular solids10.1038/s41524-021-00647-w2057-3960https://doaj.org/article/57d92183e6db453eae527307d3cc230e2021-11-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00647-whttps://doaj.org/toc/2057-3960Abstract Glass transition temperature, T g, is the key quantity for assessing morphological stability and molecular ordering of films of organic semiconductors. A reliable prediction of T g from the chemical structure is, however, challenging, as it is sensitive to both molecular interactions and analysis of the heating or cooling process. By combining a fitting protocol with an automated workflow for forcefield parameterization, we predict T g with a mean absolute error of ~20 °C for a set of organic compounds with T g in the 50–230 °C range. Our study establishes a reliable and automated prescreening procedure for the design of amorphous organic semiconductors, essential for the optimization and development of organic light-emitting diodes.Kun-Han LinLeanne PatersonFalk MayDenis AndrienkoNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Kun-Han Lin Leanne Paterson Falk May Denis Andrienko Glass transition temperature prediction of disordered molecular solids
description	Abstract Glass transition temperature, T g, is the key quantity for assessing morphological stability and molecular ordering of films of organic semiconductors. A reliable prediction of T g from the chemical structure is, however, challenging, as it is sensitive to both molecular interactions and analysis of the heating or cooling process. By combining a fitting protocol with an automated workflow for forcefield parameterization, we predict T g with a mean absolute error of ~20 °C for a set of organic compounds with T g in the 50–230 °C range. Our study establishes a reliable and automated prescreening procedure for the design of amorphous organic semiconductors, essential for the optimization and development of organic light-emitting diodes.
format	article
author	Kun-Han Lin Leanne Paterson Falk May Denis Andrienko
author_facet	Kun-Han Lin Leanne Paterson Falk May Denis Andrienko
author_sort	Kun-Han Lin
title	Glass transition temperature prediction of disordered molecular solids
title_short	Glass transition temperature prediction of disordered molecular solids
title_full	Glass transition temperature prediction of disordered molecular solids
title_fullStr	Glass transition temperature prediction of disordered molecular solids
title_full_unstemmed	Glass transition temperature prediction of disordered molecular solids
title_sort	glass transition temperature prediction of disordered molecular solids
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/57d92183e6db453eae527307d3cc230e
work_keys_str_mv	AT kunhanlin glasstransitiontemperaturepredictionofdisorderedmolecularsolids AT leannepaterson glasstransitiontemperaturepredictionofdisorderedmolecularsolids AT falkmay glasstransitiontemperaturepredictionofdisorderedmolecularsolids AT denisandrienko glasstransitiontemperaturepredictionofdisorderedmolecularsolids
_version_	1718429346793783296

Glass transition temperature prediction of disordered molecular solids

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