{"created":"2023-07-27T06:58:40.608213+00:00","id":57579,"links":{},"metadata":{"_buckets":{"deposit":"e8b53503-1684-4ff4-a595-f88217c1f41c"},"_deposit":{"created_by":18,"id":"57579","owners":[18],"pid":{"revision_id":0,"type":"depid","value":"57579"},"status":"published"},"_oai":{"id":"oai:kanazawa-u.repo.nii.ac.jp:00057579","sets":["2812:2813:2832"]},"author_link":["92386","16526"],"item_9_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2003-09-16","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"2p.","bibliographicVolumeNumber":"2000 – 2001","bibliographic_titles":[{"bibliographic_title":"平成13(2001)年度 科学研究費補助金 基盤研究(C) 研究成果報告書概要"},{"bibliographic_title":"2001 Fiscal Year Final Research Report Summary","bibliographic_titleLang":"en"}]}]},"item_9_creator_33":{"attribute_name":"著者別表示","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Kihara, Kuniaki"}],"nameIdentifiers":[{"nameIdentifier":"16526","nameIdentifierScheme":"WEKO"},{"nameIdentifier":"70019503","nameIdentifierScheme":"e-Rad","nameIdentifierURI":"https://kaken.nii.ac.jp/ja/search/?qm=70019503"},{"nameIdentifier":"70019503","nameIdentifierScheme":"研究者番号","nameIdentifierURI":"https://nrid.nii.ac.jp/nrid/1000070019503"}]}]},"item_9_description_21":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"1.メラノフロジャイトの正方晶系低温型の結晶構造解析にMt.Hamilton(Califomia)産試料を用いて初めて成功した.X線単結晶法により空間群,構造決定を行い,さらに4軸型自動回折計による精密構造解析を行った.本鉱物は高温型の超構造であり,これによりメラノフロジャイトの高温型-低温型構造転移は1次の(2次に近い)転移であることが明らかになった.\n2.低温型から高温型にかけて構造変化をX線回折法により調べた.格子定数の温度変化により転移点が70℃にあることを明らかにした.原子の平均位置(時間・空間)について求めたSi-O結合距離は低温型範囲では負の膨張を示すが高温型ではほぼ一定である.Si-O距離とSi-O-Si1角度の間には明瞭な負の相関が認められる.\n3.酸素原子のうちいくつかは低温においても著しい原子平均二乗変位を示し,無秩序分布の可能性を示している.\n4.最大エントロピー法によって,高温型の精密電子密度分布の解析を行なった.その結果,5角12面体はほぼ完全にメタン分子によって占められ,それらの優先される方位と無秩序配置について明らかにした.\n5.1000℃までの加熱によりゲスト分子が開放される事が明らかになった.またこうして得られたゲスト分子を含まない系についてX線単結晶回折実験を行い,この場合には室温においても分子を含む場合の高温型と同じ空間群が維持され,相変化が生じない事が明らかになった.これは既に国外研究グループによって発表されているNMR研究による推定を否定する結果である.\n6.ゲスト分子を天然メラノフロジャイトと同様に含む(12面体空隙の全てをメタン分子が占め,14面体の約半分をN_2とCO_2分子が占める)系のMDでは,立方基本構造-正方超構造(2x2x1)の構造転移が実現され,実験事実を再現している.これらの事はシリカ包摂化合物の構造変化にとってゲスト分子が重要な働きをしている事を示すものである.","subitem_description_type":"Abstract"},{"subitem_description":"1. The structure of low melanophalohite was firstly determined using specimens from Mt. Hamilton (Ca), and thenrefined with intensity data measuread on a 4-circle diffractometer. The low form, which is a superstructure of the high temperature cubic one, results in the first order phase trasition from the cubic form.\n2. The structural changes in a wide range of temperature from -50 to 200℃ were studied with X-ray single crystal techniques, showing the trasition point at about 70℃. Si-O distances and Si-O-Si angles, both for the atomic mean positions, show a begative correlation : Si-O decreases significantly in the range of the low form, while Si-O-Si increases.\n3. Some of oxygen atoms show remarkable anisotropy in atomic mean swuare displacements, suggesting a possible disorder.\n4. The maximum entropy method was applied to analyze electron density distribution in the high form, indicating that all the cages of pentagon dodecahedron are occupied by CH4, which are possibly in six oreintations.\n5. Melanophlohite releases its guest molecules at a temperature as high as 1000℃. The guest-free specimen obtained by heating up to 1000℃ belongs to the cubic space group as the same as that of natural specimens, and show no structural transition with varying temperatures. This result denies a reported one based on a NMR study.\n6. Some trials of MD simulations for a model structure with pentagon dodecahedral cages, fully occupied by CH4 molecules, succeeded to reproduce the structure transition from the cubic form to the (2x2x1) tetragonal superstructure. This suggests that guest molecules play important roles in the structural transitions in melanophlogite.","subitem_description_type":"Abstract"}]},"item_9_description_22":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"研究課題/領域番号:12640466, 研究期間(年度):2000 – 2001","subitem_description_type":"Other"},{"subitem_description":"出典：「X線回折法と計算機シミュレーションによるシリカクラスレート鉱物の相転移の研究」研究成果報告書　課題番号12640466\n（KAKEN：科学研究費助成事業データベース（国立情報学研究所））\n（https://kaken.nii.ac.jp/ja/report/KAKENHI-PROJECT-12640466/126404662001kenkyu_seika_hokoku_gaiyo/)を加工して作成","subitem_description_type":"Other"}]},"item_9_description_5":{"attribute_name":"提供者所属","attribute_value_mlt":[{"subitem_description":"金沢大学理学部","subitem_description_type":"Other"}]},"item_9_identifier_registration":{"attribute_name":"ID登録","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.24517/00063849","subitem_identifier_reg_type":"JaLC"}]},"item_9_relation_28":{"attribute_name":"関連URI","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"https://kaken.nii.ac.jp/ja/search/?kw=70019503"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://kaken.nii.ac.jp/ja/search/?kw=70019503","subitem_relation_type_select":"URI"}},{"subitem_relation_name":[{"subitem_relation_name_text":"https://kaken.nii.ac.jp/ja/grant/KAKENHI-PROJECT-12640466/"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://kaken.nii.ac.jp/ja/grant/KAKENHI-PROJECT-12640466/","subitem_relation_type_select":"URI"}},{"subitem_relation_name":[{"subitem_relation_name_text":"https://kaken.nii.ac.jp/ja/report/KAKENHI-PROJECT-12640466/126404662001kenkyu_seika_hokoku_gaiyo/"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://kaken.nii.ac.jp/ja/report/KAKENHI-PROJECT-12640466/126404662001kenkyu_seika_hokoku_gaiyo/","subitem_relation_type_select":"URI"}}]},"item_9_version_type_25":{"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_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"木原, 國昭"}],"nameIdentifiers":[{"nameIdentifier":"92386","nameIdentifierScheme":"WEKO"},{"nameIdentifier":"70019503","nameIdentifierScheme":"e-Rad","nameIdentifierURI":"https://kaken.nii.ac.jp/ja/search/?qm=70019503"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-10-15"}],"displaytype":"detail","filename":"SC-PR-KIHARA-K-kaken 2003-2p.pdf","filesize":[{"value":"102.5 kB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"SC-PR-KIHARA-K-kaken 2003-2p.pdf","url":"https://kanazawa-u.repo.nii.ac.jp/record/57579/files/SC-PR-KIHARA-K-kaken 2003-2p.pdf"},"version_id":"165b98d2-d7cb-4c80-a1ca-e74c6c8eeca3"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"research report","resourceuri":"http://purl.org/coar/resource_type/c_18ws"}]},"item_title":"X線回折法と計算機シミュレーションによるシリカクラスレート鉱物の相転移の研究","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"X線回折法と計算機シミュレーションによるシリカクラスレート鉱物の相転移の研究"},{"subitem_title":"X-ray diffraction and niolecular dynamics studies of the phase transitions in selica clathrote miuerals","subitem_title_language":"en"}]},"item_type_id":"9","owner":"18","path":["2832"],"pubdate":{"attribute_name":"公開日","attribute_value":"2021-10-15"},"publish_date":"2021-10-15","publish_status":"0","recid":"57579","relation_version_is_last":true,"title":["X線回折法と計算機シミュレーションによるシリカクラスレート鉱物の相転移の研究"],"weko_creator_id":"18","weko_shared_id":-1},"updated":"2024-07-01T06:28:37.168583+00:00"}