{"_buckets": {"deposit": "aeb8501f-bf79-408d-a697-fea523f687a9"}, "_deposit": {"created_by": 17, "id": "2001524", "owner": "17", "owners": [17], "owners_ext": {"displayname": "図書情報係", "username": "repository"}, "pid": {"revision_id": 0, "type": "depid", "value": "2001524"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:02001524", "sets": []}, "author_link": [], "control_number": "2001524", "item_1615768549627": {"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_1629683748249": {"attribute_name": "日付", "attribute_value_mlt": [{"subitem_date_issued_datetime": "2023-02-01", "subitem_date_issued_type": "Available"}]}, "item_9_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2021-02-01", "bibliographicIssueDateType": "Issued"}, "bibliographicPageStart": "111056", "bibliographicVolumeNumber": "542", "bibliographic_titles": [{"bibliographic_title": "Chemical Physics", "bibliographic_titleLang": "en"}]}]}, "item_9_description_4": {"attribute_name": "内容記述", "attribute_value_mlt": [{"subitem_description": "The trans–gauche isomerization reaction of model 1,2-dichloroethane in water and ethylene glycol (EG) was studied by molecular dynamics (MD) simulation. With low barrier height, the reaction in EG was slower than that in water, and their difference decreased with increasing barrier height. Compared with the time-dependent diffusion model, in water, the effective diffusion coefficient was almost independent of time, whereas it decreased with time in EG. The trends were reproduced by Langevin dynamics simulation with a time-dependent friction coefficient from MD simulation. The effective diffusion coefficient in water agreed well with the prediction of the Grote–Hynes (GH) theory, whereas for EG, the GH theory overestimated the effective diffusion coefficient. It was suggested that the coupling with the slow structural relaxation of EG slows down the dynamics far from the transition state, which may slow down the overall reaction dynamics when the activation barrier is not high.", "subitem_description_language": "en", "subitem_description_type": "Abstract"}]}, "item_9_publisher_32": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "Elsevier", "subitem_publisher_language": "en"}]}, "item_9_relation_43": {"attribute_name": "関連情報", "attribute_value_mlt": [{"subitem_relation_type": "isVersionOf", "subitem_relation_type_id": {"subitem_relation_type_id_text": "https://doi.org/10.1016/j.chemphys.2020.111056", "subitem_relation_type_select": "DOI"}}]}, "item_9_rights_12": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "© 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/", "subitem_rights_language": "en"}]}, "item_9_source_id_7": {"attribute_name": "収録物識別子", "attribute_value_mlt": [{"subitem_source_identifier": "03010104", "subitem_source_identifier_type": "PISSN"}]}, "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": "Yamaguchi, Tsuyoshi", "creatorNameLang": "en"}]}]}, "item_files": {"attribute_name": "ファイル情報", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2023-02-01"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "dceeg2.pdf", "filesize": [{"value": "689 KB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "mimetype": "application/pdf", "size": 689000.0, "url": {"objectType": "fulltext", "url": "https://nagoya.repo.nii.ac.jp/record/2001524/files/dceeg2.pdf"}, "version_id": "4be04b48-ba69-4d6f-8a1a-f7fadf4bd502"}]}, "item_keyword": {"attribute_name": "キーワード", "attribute_value_mlt": [{"subitem_subject": "Dynamic solvent effect", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Grote-Hynes theory", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Grote-Hynes theory", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Isomerization", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Structural relaxation", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Viscosity", "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": "Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation", "subitem_title_language": "en"}]}, "item_type_id": "40001", "owner": "17", "path": ["322"], "permalink_uri": "http://hdl.handle.net/2237/0002001524", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2021-10-15"}, "publish_date": "2021-10-15", "publish_status": "0", "recid": "2001524", "relation": {}, "relation_version_is_last": true, "title": ["Molecular dynamics simulation study on the isomerization reaction in a solvent with slow structural relaxation"], "weko_shared_id": -1}