WEKO3
アイテム
{"_buckets": {"deposit": "6310f66a-ad67-484d-83a1-e62b794a5926"}, "_deposit": {"created_by": 18, "id": "9246", "owners": [18], "pid": {"revision_id": 0, "type": "depid", "value": "9246"}, "status": "published"}, "_oai": {"id": "oai:muroran-it.repo.nii.ac.jp:00009246", "sets": ["46", "346", "330"]}, "author_link": ["5764", "59460", "56156"], "item_79_biblio_info_10": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2017-07-01", "bibliographicIssueDateType": "Issued"}, "bibliographicPageEnd": "36", "bibliographicPageStart": "29", "bibliographicVolumeNumber": "466-467", "bibliographic_titles": [{"bibliographic_title": "Journal of Non-Crystalline Solids", "bibliographic_titleLang": "en"}]}]}, "item_79_description_23": {"attribute_name": "フォーマット", "attribute_value_mlt": [{"subitem_description": "application/pdf", "subitem_description_type": "Other"}]}, "item_79_description_7": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "An interatomic potential for the classical molecular dynamics (MD) simulation of sodium silicate glasses was proposed. The ionic charges for this interatomic potential were determined by Mulliken population analysis via the density functional theory (DFT) calculation of alkali silicate crystals. The Si-O interatomic potential energy curve was determined by molecular orbital (MO) calculation of SiO2 +. The results of classical MD simulations using the new interatomic potential were consistent with the experimental trends in interatomic distance, thermal expansion coefficient, molar volume, Si-O-Si bond angle distribution, and Qn ratio with respect to the sodium composition of the silicate glass. The proposed interatomic potential improves the reproducibility of the ring size distribution in silicate glasses compared to conventional potentials.", "subitem_description_language": "en", "subitem_description_type": "Abstract"}]}, "item_79_link_17": {"attribute_name": "出版者版へのリンク", "attribute_value_mlt": [{"subitem_link_text": "10.1016/j.jnoncrysol.2017.03.041", "subitem_link_url": "https://doi.org/10.1016/j.jnoncrysol.2017.03.041"}]}, "item_79_link_5": {"attribute_name": "室蘭工業大学研究者データベースへのリンク", "attribute_value_mlt": [{"subitem_link_text": "澤口 直哉(SAWAGUCHI Naoya)", "subitem_link_url": "http://rdsoran.muroran-it.ac.jp/html/100000135_ja.html"}, {"subitem_link_text": "佐々木 眞(SASAKI Makoto)", "subitem_link_url": "http://rdsoran.muroran-it.ac.jp/html/100000235_ja.html"}]}, "item_79_publisher_11": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "Elsevier", "subitem_publisher_language": "en"}]}, "item_79_relation_18": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type": "isVersionOf", "subitem_relation_type_id": {"subitem_relation_type_id_text": "10.1016/j.jnoncrysol.2017.03.041", "subitem_relation_type_select": "DOI"}}]}, "item_79_rights_19": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "© 2017. 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_79_source_id_12": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "0022-3093", "subitem_source_identifier_type": "PISSN"}]}, "item_79_source_id_14": {"attribute_name": "書誌レコードID", "attribute_value_mlt": [{"subitem_source_identifier": "AA00703560", "subitem_source_identifier_type": "NCID"}]}, "item_79_subject_9": {"attribute_name": "日本十進分類法", "attribute_value_mlt": [{"subitem_subject": "436", "subitem_subject_scheme": "NDC"}]}, "item_79_text_4": {"attribute_name": "著者ID(非表示)", "attribute_value_mlt": [{"subitem_text_value": "10999484@@@1000070187128"}]}, "item_79_version_type_21": {"attribute_name": "著者版フラグ", "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": [{"creatorAffiliations": [{"affiliationNameIdentifiers": [], "affiliationNames": [{"affiliationName": "", "affiliationNameLang": "ja"}]}], "creatorNames": [{"creatorName": "山本, 優也", "creatorNameLang": "ja"}, {"creatorName": "YAMAMOTO, Yuya", "creatorNameLang": "en"}, {"creatorName": "ヤマモト, ユウヤ", "creatorNameLang": "ja-Kana"}], "familyNames": [{"familyName": "山本", "familyNameLang": "ja"}, {"familyName": "YAMAMOTO", "familyNameLang": "en"}, {"familyName": "ヤマモト", "familyNameLang": "ja-Kana"}], "givenNames": [{"givenName": "優也", "givenNameLang": "ja"}, {"givenName": "Yuya", "givenNameLang": "en"}, {"givenName": "ユウヤ", "givenNameLang": "ja-Kana"}], "nameIdentifiers": [{"nameIdentifier": "56156", "nameIdentifierScheme": "WEKO"}]}, {"creatorAffiliations": [{"affiliationNameIdentifiers": [{"affiliationNameIdentifier": "10103", "affiliationNameIdentifierScheme": "kakenhi"}], "affiliationNames": [{"affiliationName": "室蘭工業大学", "affiliationNameLang": "ja"}, {"affiliationName": "Muroran Institute of Technology", "affiliationNameLang": "en"}]}], "creatorNames": [{"creatorName": "澤口, 直哉", "creatorNameLang": "ja"}, {"creatorName": "SAWAGUCHI, Naoya", "creatorNameLang": "en"}, {"creatorName": "サワグチ, ナオヤ", "creatorNameLang": "ja-Kana"}], "familyNames": [{"familyName": "澤口", "familyNameLang": "ja"}, {"familyName": "SAWAGUCHI", "familyNameLang": "en"}, {"familyName": "サワグチ", "familyNameLang": "ja-Kana"}], "givenNames": [{"givenName": "直哉", "givenNameLang": "ja"}, {"givenName": "Naoya", "givenNameLang": "en"}, {"givenName": "ナオヤ", "givenNameLang": "ja-Kana"}], "nameIdentifiers": [{"nameIdentifier": "59460", "nameIdentifierScheme": "WEKO"}, {"nameIdentifier": "1000040357174", "nameIdentifierScheme": "NRID", "nameIdentifierURI": "https://nrid.nii.ac.jp/ja/nrid/1000040357174"}]}, {"creatorAffiliations": [{"affiliationNameIdentifiers": [], "affiliationNames": [{"affiliationName": "", "affiliationNameLang": "ja"}]}], "creatorNames": [{"creatorName": "佐々木, 眞", "creatorNameLang": "ja"}, {"creatorName": "SASAKI, Makoto", "creatorNameLang": "en"}, {"creatorName": "ササキ, マコト", "creatorNameLang": "ja-Kana"}], "familyNames": [{"familyName": "佐々木", "familyNameLang": "ja"}, {"familyName": "SASAKI", "familyNameLang": "en"}, {"familyName": "ササキ", "familyNameLang": "ja-Kana"}], "givenNames": [{"givenName": " 眞", "givenNameLang": "ja"}, {"givenName": "Makoto", "givenNameLang": "en"}, {"givenName": "マコト", "givenNameLang": "ja-Kana"}], "nameIdentifiers": [{"nameIdentifier": "5764", "nameIdentifierScheme": "WEKO"}, {"nameIdentifier": "1000070187128", "nameIdentifierScheme": "NRID", "nameIdentifierURI": "https://nrid.nii.ac.jp/ja/nrid/1000070187128"}]}]}, "item_files": {"attribute_name": "ファイル情報", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2019-07-01"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "JNonCry_466-467_29-36.pdf", "filesize": [{"value": "648.4 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_5", "mimetype": "application/pdf", "size": 648400.0, "url": {"label": "JNonCry_466-467_29-36", "objectType": "fulltext", "url": "https://muroran-it.repo.nii.ac.jp/record/9246/files/JNonCry_466-467_29-36.pdf"}, "version_id": "1d523824-8324-4836-a949-faebd6cb4532"}]}, "item_keyword": {"attribute_name": "キーワード", "attribute_value_mlt": [{"subitem_subject": "Molecular dynamics simulation", "subitem_subject_language": "en", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Sodium silicate glasses", "subitem_subject_language": "en", "subitem_subject_scheme": "Other"}, {"subitem_subject": "First-principles calculation", "subitem_subject_language": "en", "subitem_subject_scheme": "Other"}, {"subitem_subject": "Material design", "subitem_subject_language": "en", "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": "A new determination method of interatomic potential for sodium silicate glass simulations", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "A new determination method of interatomic potential for sodium silicate glass simulations", "subitem_title_language": "en"}]}, "item_type_id": "79", "owner": "18", "path": ["46", "346", "330"], "permalink_uri": "http://hdl.handle.net/10258/00009207", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2017-06-27"}, "publish_date": "2017-06-27", "publish_status": "0", "recid": "9246", "relation": {}, "relation_version_is_last": true, "title": ["A new determination method of interatomic potential for sodium silicate glass simulations"], "weko_shared_id": -1}
A new determination method of interatomic potential for sodium silicate glass simulations
http://hdl.handle.net/10258/00009207
http://hdl.handle.net/10258/00009207242dcd41-a15c-48c6-aa27-3383223e9208
名前 / ファイル | ライセンス | アクション |
---|---|---|
JNonCry_466-467_29-36 (648.4 kB)
|
Item type | 学術雑誌論文 / Journal Article.(1) | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
公開日 | 2017-06-27 | |||||||||||
タイトル | ||||||||||||
言語 | en | |||||||||||
タイトル | A new determination method of interatomic potential for sodium silicate glass simulations | |||||||||||
言語 | ||||||||||||
言語 | eng | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | Molecular dynamics simulation | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | Sodium silicate glasses | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | First-principles calculation | |||||||||||
キーワード | ||||||||||||
言語 | en | |||||||||||
主題Scheme | Other | |||||||||||
主題 | Material design | |||||||||||
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 | |||||||||||
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 | |||||||||||
著者 |
山本, 優也
× 山本, 優也× 澤口, 直哉
WEKO
59460
× 佐々木, 眞 |
|||||||||||
室蘭工業大学研究者データベースへのリンク | ||||||||||||
澤口 直哉(SAWAGUCHI Naoya) | ||||||||||||
http://rdsoran.muroran-it.ac.jp/html/100000135_ja.html | ||||||||||||
室蘭工業大学研究者データベースへのリンク | ||||||||||||
佐々木 眞(SASAKI Makoto) | ||||||||||||
http://rdsoran.muroran-it.ac.jp/html/100000235_ja.html | ||||||||||||
抄録 | ||||||||||||
内容記述タイプ | Abstract | |||||||||||
内容記述 | An interatomic potential for the classical molecular dynamics (MD) simulation of sodium silicate glasses was proposed. The ionic charges for this interatomic potential were determined by Mulliken population analysis via the density functional theory (DFT) calculation of alkali silicate crystals. The Si-O interatomic potential energy curve was determined by molecular orbital (MO) calculation of SiO2 +. The results of classical MD simulations using the new interatomic potential were consistent with the experimental trends in interatomic distance, thermal expansion coefficient, molar volume, Si-O-Si bond angle distribution, and Qn ratio with respect to the sodium composition of the silicate glass. The proposed interatomic potential improves the reproducibility of the ring size distribution in silicate glasses compared to conventional potentials. | |||||||||||
言語 | en | |||||||||||
書誌情報 |
en : Journal of Non-Crystalline Solids 巻 466-467, p. 29-36, 発行日 2017-07-01 |
|||||||||||
出版者 | ||||||||||||
言語 | en | |||||||||||
出版者 | Elsevier | |||||||||||
出版者版へのリンク | ||||||||||||
10.1016/j.jnoncrysol.2017.03.041 | ||||||||||||
https://doi.org/10.1016/j.jnoncrysol.2017.03.041 | ||||||||||||
DOI | ||||||||||||
関連タイプ | isVersionOf | |||||||||||
識別子タイプ | DOI | |||||||||||
関連識別子 | 10.1016/j.jnoncrysol.2017.03.041 | |||||||||||
日本十進分類法 | ||||||||||||
主題Scheme | NDC | |||||||||||
主題 | 436 | |||||||||||
ISSN | ||||||||||||
収録物識別子タイプ | PISSN | |||||||||||
収録物識別子 | 0022-3093 | |||||||||||
書誌レコードID | ||||||||||||
収録物識別子タイプ | NCID | |||||||||||
収録物識別子 | AA00703560 | |||||||||||
権利 | ||||||||||||
言語 | en | |||||||||||
権利情報 | © 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | |||||||||||
著者版フラグ | ||||||||||||
出版タイプ | AM | |||||||||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||
フォーマット | ||||||||||||
内容記述タイプ | Other | |||||||||||
内容記述 | application/pdf |