{"created":"2021-03-01T06:38:51.082879+00:00","id":30523,"links":{},"metadata":{"_buckets":{"deposit":"6c236176-458a-4b8e-8f49-3fdc05fc929e"},"_deposit":{"id":"30523","owners":[],"pid":{"revision_id":0,"type":"depid","value":"30523"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00030523","sets":["320:321:322"]},"author_link":["101616","101617","101618","101619"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-07-02","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"26","bibliographicPageEnd":"14244","bibliographicPageStart":"14237","bibliographicVolumeNumber":"124","bibliographic_titles":[{"bibliographic_title":"The Journal of Physical Chemistry C","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_description_5":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"ファイル公開：2021-07-02","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"ACS Publications","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1021/acs.jpcc.0c03485","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"“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].”","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"1932-7447","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yadav, Hari O. S.","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"101616","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Kuo, An-Tsung","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"101617","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Urata, Shingo","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"101618","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Shinoda, Wataru","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"101619","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-07-02"}],"displaytype":"detail","filename":"JPCC2020.pdf","filesize":[{"value":"2.6 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"JPCC2020","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/30523/files/JPCC2020.pdf"},"version_id":"13ae276e-2a05-4525-a936-f815145a2f1c"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Surface roughness","subitem_subject_scheme":"Other"},{"subitem_subject":"Oxygen","subitem_subject_scheme":"Other"},{"subitem_subject":"Hydrophobicity","subitem_subject_scheme":"Other"},{"subitem_subject":"Interfaces","subitem_subject_scheme":"Other"},{"subitem_subject":"Molecules","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Effect of the Packing Density on the Surface Hydrophobicity of ω-Functionalized (−CF3, −CH3, −OCH3, and −OH) Self-Assembled Monolayers: A Molecular Dynamics Study","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Effect of the Packing Density on the Surface Hydrophobicity of ω-Functionalized (−CF3, −CH3, −OCH3, and −OH) Self-Assembled Monolayers: A Molecular Dynamics Study","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2020-10-13"},"publish_date":"2020-10-13","publish_status":"0","recid":"30523","relation_version_is_last":true,"title":["Effect of the Packing Density on the Surface Hydrophobicity of ω-Functionalized (−CF3, −CH3, −OCH3, and −OH) Self-Assembled Monolayers: A Molecular Dynamics Study"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:24:05.327606+00:00"}