Exploiting the quantum mechanically derived force field for functional materials simulations

Abstract The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional classical force fields, which require tedious and time-consuming parameterization of interaction parameters. The problem can be solve...

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Autores principales:	Alexey Odinokov, Alexander Yakubovich, Won-Joon Son, Yongsik Jung, Hyeonho Choi
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/e7ff4e264a824374b6d4e4a285a70ee1
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spelling	oai:doaj.org-article:e7ff4e264a824374b6d4e4a285a70ee12021-12-02T19:17:04ZExploiting the quantum mechanically derived force field for functional materials simulations10.1038/s41524-021-00628-z2057-3960https://doaj.org/article/e7ff4e264a824374b6d4e4a285a70ee12021-09-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00628-zhttps://doaj.org/toc/2057-3960Abstract The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional classical force fields, which require tedious and time-consuming parameterization of interaction parameters. The problem can be solved using a quantum mechanically derived force field (QMDFF)—a system-specific force field derived directly from the first-principles calculations. We present a computational approach for atomistic simulations of complex molecular systems, which include the treatment of chemical reactions with the empirical valence bond approach. The accuracy of the QMDFF is verified by comparison with the experimental properties of liquid solvents. We illustrate the capabilities of our methodology to simulate functional materials in several case studies: chemical degradation of material in organic light-emitting diode (OLED), polymer chain packing, material morphology of organometallic photoresists. The presented methodology is fast, accurate, and highly automated, which allows its application in diverse areas of materials science.Alexey OdinokovAlexander YakubovichWon-Joon SonYongsik JungHyeonho ChoiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (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 Alexey Odinokov Alexander Yakubovich Won-Joon Son Yongsik Jung Hyeonho Choi Exploiting the quantum mechanically derived force field for functional materials simulations
description	Abstract The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional classical force fields, which require tedious and time-consuming parameterization of interaction parameters. The problem can be solved using a quantum mechanically derived force field (QMDFF)—a system-specific force field derived directly from the first-principles calculations. We present a computational approach for atomistic simulations of complex molecular systems, which include the treatment of chemical reactions with the empirical valence bond approach. The accuracy of the QMDFF is verified by comparison with the experimental properties of liquid solvents. We illustrate the capabilities of our methodology to simulate functional materials in several case studies: chemical degradation of material in organic light-emitting diode (OLED), polymer chain packing, material morphology of organometallic photoresists. The presented methodology is fast, accurate, and highly automated, which allows its application in diverse areas of materials science.
format	article
author	Alexey Odinokov Alexander Yakubovich Won-Joon Son Yongsik Jung Hyeonho Choi
author_facet	Alexey Odinokov Alexander Yakubovich Won-Joon Son Yongsik Jung Hyeonho Choi
author_sort	Alexey Odinokov
title	Exploiting the quantum mechanically derived force field for functional materials simulations
title_short	Exploiting the quantum mechanically derived force field for functional materials simulations
title_full	Exploiting the quantum mechanically derived force field for functional materials simulations
title_fullStr	Exploiting the quantum mechanically derived force field for functional materials simulations
title_full_unstemmed	Exploiting the quantum mechanically derived force field for functional materials simulations
title_sort	exploiting the quantum mechanically derived force field for functional materials simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e7ff4e264a824374b6d4e4a285a70ee1
work_keys_str_mv	AT alexeyodinokov exploitingthequantummechanicallyderivedforcefieldforfunctionalmaterialssimulations AT alexanderyakubovich exploitingthequantummechanicallyderivedforcefieldforfunctionalmaterialssimulations AT wonjoonson exploitingthequantummechanicallyderivedforcefieldforfunctionalmaterialssimulations AT yongsikjung exploitingthequantummechanicallyderivedforcefieldforfunctionalmaterialssimulations AT hyeonhochoi exploitingthequantummechanicallyderivedforcefieldforfunctionalmaterialssimulations
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Exploiting the quantum mechanically derived force field for functional materials simulations

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