Poly(4-vinylpyridine) adsorption on boron nitride nanotubes and hexagonal boron nitride: a comparative molecular dynamics study

Par Conseil national de recherches du Canada

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DOI	Trouver le DOI : https://doi.org/10.1557/s43578-022-00705-z
Auteur	Rechercher : Shin, Homin¹Identifiant ORCID : https://orcid.org/0000-0001-9300-6898; Rechercher : Yeverovich, Eva; Rechercher : Kim, Keun Su¹
Affiliation	Conseil national de recherches du Canada. Technologies de sécurité et de rupture
Bailleur de fonds	Rechercher : Ministry of Trade, Industry and Energy; Rechercher : AFOSR; Rechercher : National Research Council of Canada
Format	Texte, Article
Sujet	boron nitride; P4VP; nanotubes; polymer; molecular dynamics; simulation
Résumé	One of the foremost challenges in the boron nitride nanotube (BNNT) community is selective separation of BNNTs from the as-produced mixture of various hexagonal BN (hBN) phases. Recently, a polymer with a pyridine group, poly(4-vinylpyridine) (P4VP) has proven to be effective for BNNT dispersion. Here, we performed all-atom molecular dynamics simulations to elucidate the selective dispersion mechanism by characterizing interfacial interactions of P4VP with 12 different types of BNNTs, as well as with 8 different sizes of hBN sheets. The results revealed a prominent effect of lattice curvature (i.e., tube diameter) and morphology (i.e., tubular or planar) on the polymer adsorption conformation and their binding energetics. Remarkably, P4VP tightly wrapped around BNNTs with a well-defined helical pitch, while it formed an extended random coil on planar hBNs. A comparative study on carbon nanotubes and graphenes also highlighted the critical role of electrostatic interaction of P4VP with partially charged BN lattice.
Date de publication	2022-09-07
Maison d’édition	Springer Science and Business Media LLC
Licence	Creative Commons, Attribution 4.0 International (CC BY 4.0) https://creativecommons.org/licenses/by/4.0/deed.fr
Dans	Journal of Materials Research 37, nº 24 (28 décembre 2022) : 4483–4495.
Langue	anglais
Publications évaluées par des pairs	Oui
Exporter la notice	Exporter en format RIS
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Identificateur de l’enregistrement	e82ab021-26e8-4d7f-ae00-bca8bb366452
Enregistrement créé	2024-01-19
Enregistrement modifié	2024-01-22

Date de modification :: 2024-06-29