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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

Effect of the Packing Density on the Surface Hydrophobicity of ω-Functionalized (−CF3, −CH3, −OCH3, and −OH) Self-Assembled Monolayers: A Molecular Dynamics Study

http://hdl.handle.net/2237/00032718
http://hdl.handle.net/2237/00032718
507f2ea1-cfd7-46a6-9b2e-00c46c601dda
名前 / ファイル ライセンス アクション
JPCC2020.pdf JPCC2020 (2.6 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2020-10-13
タイトル
タイトル Effect of the Packing Density on the Surface Hydrophobicity of ω-Functionalized (−CF3, −CH3, −OCH3, and −OH) Self-Assembled Monolayers: A Molecular Dynamics Study
言語 en
著者 Yadav, Hari O. S.

× Yadav, Hari O. S.

WEKO 101616

en Yadav, Hari O. S.

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Kuo, An-Tsung

× Kuo, An-Tsung

WEKO 101617

en Kuo, An-Tsung

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Urata, Shingo

× Urata, Shingo

WEKO 101618

en Urata, Shingo

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Shinoda, Wataru

× Shinoda, Wataru

WEKO 101619

en Shinoda, Wataru

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アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 “This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry C], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-YJNG4KMTPMCTRCDTID5X].”
キーワード
主題Scheme Other
主題 Surface roughness
キーワード
主題Scheme Other
主題 Oxygen
キーワード
主題Scheme Other
主題 Hydrophobicity
キーワード
主題Scheme Other
主題 Interfaces
キーワード
主題Scheme Other
主題 Molecules
抄録
内容記述タイプ Abstract
内容記述 The surface properties of self-assembled monolayers (SAMs) are generally determined by the terminal functional groups. However, variations in the chain flexibility or packing density of SAMs significantly affect the surface properties as well. In this study, we investigated the effect of the packing density on the surface hydrophobicity/hydrophilicity of ω-functionalized (−CF3, −CH3, −OCH3, and −OH) SAMs using molecular dynamics simulations. The surface roughness and chain flexibility of these SAMs commonly increase with a decreasing packing density. The increase in the chain flexibility caused an enhancement in the surface hydrophobicity, regardless of the terminal groups. For SAMs with the CF3 terminal, only the fluorocarbon segments were exposed to the surface at any packing density; thus, the surface roughness and chain flexibility were the only parameters that affected the surface hydrophobicity. Conversely, the surface (exposed) segments of the other SAMs were alternating depending on the packing density, altering the surface–water interfacial energies, which also contributed to a variation in the surface hydrophobicities. Therefore, the variation in the surface hydrophobicity of the SAMs due to the packing density was well characterized by considering the chain flexibility and exposed surface segments.
言語 en
内容記述
内容記述タイプ Other
内容記述 ファイル公開:2021-07-02
言語 ja
出版者
出版者 ACS Publications
言語 en
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ AM
出版タイプResource http://purl.org/coar/version/c_ab4af688f83e57aa
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/acs.jpcc.0c03485
ISSN(print)
収録物識別子タイプ PISSN
収録物識別子 1932-7447
書誌情報 en : The Journal of Physical Chemistry C

巻 124, 号 26, p. 14237-14244, 発行日 2020-07-02
著者版フラグ
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