{"created":"2021-03-01T06:36:35.863880+00:00","id":28504,"links":{},"metadata":{"_buckets":{"deposit":"2766fae2-433f-45d0-b76a-739b122c37ab"},"_deposit":{"id":"28504","owners":[],"pid":{"revision_id":0,"type":"depid","value":"28504"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00028504","sets":["320:321:322"]},"author_link":["93501","93502","93503"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2019-05","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"18","bibliographicPageStart":"184505","bibliographicVolumeNumber":"150","bibliographic_titles":[{"bibliographic_title":"The Journal of Chemical Physics","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The change in the thermodynamics when adding water in poly(vinylidene fluoride) (PVDF)/N-methyl-2-pyrrolidone (NMP) solution is studied from all atom molecular dynamics (MD) simulations. This is done by estimating the free energy of mixing of PVDF/NMP solution with increasing volume fraction of water (ϕw) using an appropriately chosen thermodynamic cycle and the Bennett acceptance ratio method. The MD calculations predict the thermodynamic phase separation point of water/NMP/PVDF to be at ϕw = 0.08, in close agreement with the experimental cloud point measurement (ϕw = 0.05). Examining the enthalpic and entropic components of the free energy of mixing reveals that at low concentrations of water, the enthalpy term has the most significant contribution to the miscibility of the ternary system, whereas at higher concentrations of water, the entropy term dominates. Finally, the free energy of mixing was compared with the Flory-Huggins (FH) free energy of mixing by computing the concentration-dependent interaction parameters from MD simulations. The FH model inadequately predicted the miscibility of the PVDF solution, mainly due to its negligence of the excess entropy of mixing.","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：2020/05/14","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Elsevier","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/10.1063/1.5094088","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright 2019 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.150, 2019, p. 184505) and may be found at (http://dx.doi.org/10.1063/1.5094088).","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":"0021-9606","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":"Taddese, Tseden","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"93501","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Kitabata, Masahiro","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"93502","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Okazaki, Susumu","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"93503","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":"2020-05-14"}],"displaytype":"detail","filename":"1_5094088.pdf","filesize":[{"value":"2.2 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"1_5094088","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/28504/files/1_5094088.pdf"},"version_id":"29be571c-fcb8-446c-9ef3-cd2c1dd80f39"}]},"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":"All-atom molecular dynamics study on the non-solvent induced phase separation: Thermodynamics of adding water to poly(vinylidene fluoride)/N-methyl-2-pyrrolidone solution","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"All-atom molecular dynamics study on the non-solvent induced phase separation: Thermodynamics of adding water to poly(vinylidene fluoride)/N-methyl-2-pyrrolidone solution","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2019-09-20"},"publish_date":"2019-09-20","publish_status":"0","recid":"28504","relation_version_is_last":true,"title":["All-atom molecular dynamics study on the non-solvent induced phase separation: Thermodynamics of adding water to poly(vinylidene fluoride)/N-methyl-2-pyrrolidone solution"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:21:24.369277+00:00"}