Poly(4-vinylpyridine) adsorption on boron nitride nanotubes and hexagonal boron nitride: A comparative molecular dynamics study
نویسندگان
چکیده
Abstract One of the foremost challenges in boron nitride nanotube (BNNT) community is selective separation BNNTs from as-produced mixture various hexagonal BN (hBN) phases. Recently, a polymer with pyridine group, poly(4-vinylpyridine) (P4VP) has proven to be effective for BNNT dispersion. Here, we performed all-atom molecular dynamics simulations elucidate dispersion mechanism by characterizing interfacial interactions P4VP 12 different types BNNTs, as well 8 sizes hBN sheets. The results revealed prominent effect lattice curvature (i.e., tube diameter) and morphology tubular or planar) on adsorption conformation their binding energetics. Remarkably, tightly wrapped around well-defined helical pitch, while it formed an extended random coil planar hBNs. A comparative study carbon nanotubes graphenes also highlighted critical role electrostatic interaction partially charged lattice. Graphical abstract
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ژورنال
عنوان ژورنال: Journal of Materials Research
سال: 2022
ISSN: ['0884-1616', '1092-8928', '0884-2914', '1091-8876', '2044-5326']
DOI: https://doi.org/10.1557/s43578-022-00705-z