WEKO3
アイテム
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/2237/00032718507f2ea1-cfd7-46a6-9b2e-00c46c601dda
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
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.× Kuo, An-Tsung× Urata, Shingo× Shinoda, Wataru |
|||||
| 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 | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | 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 | ||||||
| 値 | author | |||||
