Higher-order structure of polymer melt described by persistent homology

Abstract The optimal method of the polymer Materials Informatics (MI) has not been developed because the amorphous nature of the higher-order structure affects these properties. We have now tried to develop the polymer MI’s descriptor of the higher-order structure using persistent homology as the to...

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Autores principales:	Yohei Shimizu, Takanori Kurokawa, Hirokazu Arai, Hitoshi Washizu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0b02defcedfc447f912529fd327345dd
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spelling	oai:doaj.org-article:0b02defcedfc447f912529fd327345dd2021-12-02T14:16:17ZHigher-order structure of polymer melt described by persistent homology10.1038/s41598-021-80975-52045-2322https://doaj.org/article/0b02defcedfc447f912529fd327345dd2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-80975-5https://doaj.org/toc/2045-2322Abstract The optimal method of the polymer Materials Informatics (MI) has not been developed because the amorphous nature of the higher-order structure affects these properties. We have now tried to develop the polymer MI’s descriptor of the higher-order structure using persistent homology as the topological method. We have experimentally studied the influence of the MD simulation cell size as the higher-order structure of the polymer on its electrical properties important for a soft material sensor or actuator device. The all-atom MD simulation of the polymer has been calculated and the obtained atomic coordinate has been analyzed by the persistent homology. The change in the higher-order structure by different cell size simulations affects the dielectric constant, although these changes are not described by a radial distribution function (RDF). On the other hand, using the 2nd order persistent diagram (PD), it was found that when the cell size is small, the island-shaped distribution become smoother as the cell size increased. There is the same tendency for the condition of change in the monomer ratio, the polymer chain length or temperature. As a result, the persistent homology may express the higher-order structure generated by the MD simulation as a descriptor of the polymer MI.Yohei ShimizuTakanori KurokawaHirokazu AraiHitoshi WashizuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yohei Shimizu Takanori Kurokawa Hirokazu Arai Hitoshi Washizu Higher-order structure of polymer melt described by persistent homology
description	Abstract The optimal method of the polymer Materials Informatics (MI) has not been developed because the amorphous nature of the higher-order structure affects these properties. We have now tried to develop the polymer MI’s descriptor of the higher-order structure using persistent homology as the topological method. We have experimentally studied the influence of the MD simulation cell size as the higher-order structure of the polymer on its electrical properties important for a soft material sensor or actuator device. The all-atom MD simulation of the polymer has been calculated and the obtained atomic coordinate has been analyzed by the persistent homology. The change in the higher-order structure by different cell size simulations affects the dielectric constant, although these changes are not described by a radial distribution function (RDF). On the other hand, using the 2nd order persistent diagram (PD), it was found that when the cell size is small, the island-shaped distribution become smoother as the cell size increased. There is the same tendency for the condition of change in the monomer ratio, the polymer chain length or temperature. As a result, the persistent homology may express the higher-order structure generated by the MD simulation as a descriptor of the polymer MI.
format	article
author	Yohei Shimizu Takanori Kurokawa Hirokazu Arai Hitoshi Washizu
author_facet	Yohei Shimizu Takanori Kurokawa Hirokazu Arai Hitoshi Washizu
author_sort	Yohei Shimizu
title	Higher-order structure of polymer melt described by persistent homology
title_short	Higher-order structure of polymer melt described by persistent homology
title_full	Higher-order structure of polymer melt described by persistent homology
title_fullStr	Higher-order structure of polymer melt described by persistent homology
title_full_unstemmed	Higher-order structure of polymer melt described by persistent homology
title_sort	higher-order structure of polymer melt described by persistent homology
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0b02defcedfc447f912529fd327345dd
work_keys_str_mv	AT yoheishimizu higherorderstructureofpolymermeltdescribedbypersistenthomology AT takanorikurokawa higherorderstructureofpolymermeltdescribedbypersistenthomology AT hirokazuarai higherorderstructureofpolymermeltdescribedbypersistenthomology AT hitoshiwashizu higherorderstructureofpolymermeltdescribedbypersistenthomology
_version_	1718391647875629056

Higher-order structure of polymer melt described by persistent homology

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