{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1361981470049439744.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1063/1.1606437"}},{"identifier":{"@type":"URI","@value":"https://pubs.aip.org/aip/jcp/article-pdf/119/13/6784/19152641/6784_1_online.pdf"}}],"dc:title":[{"@value":"Structural transformation of methane hydrate from cage clathrate to filled ice"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>The structural, dynamical, and electronic properties of methane hydrate under pressure and at room temperature are investigated using the ab initio constant pressure molecular dynamics method. Cage structures in cubic structure I are destroyed at 4.5 GPa. After the breakdown of cage structures water molecules form a channel surrounding a chain of methane molecules prominent in MH-III. In our MH-III there exists a single peak of C-D stretching mode showing blueshift in agreement with experiment. Our study supports the existence of “filled ice” proposed by Loveday et al. [Phys. Rev. Lett. 87, 215501 (2001)].</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1381981470049439872","@type":"Researcher","foaf:name":[{"@value":"Takashi Ikeda"}],"jpcoar:affiliationName":[{"@value":"JRCAT, Angstrom Technology Partnership (ATP), 1-1-1 Higashi, Tsukuba, Ibaraki 305-0046, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1381981470049439873","@type":"Researcher","foaf:name":[{"@value":"Kiyoyuki Terakura"}],"jpcoar:affiliationName":[{"@value":"Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"00219606"},{"@type":"EISSN","@value":"10897690"}],"prism:publicationName":[{"@value":"The Journal of Chemical Physics"}],"dc:publisher":[{"@value":"AIP Publishing"}],"prism:publicationDate":"2003-10-01","prism:volume":"119","prism:number":"13","prism:startingPage":"6784","prism:endingPage":"6788"},"reviewed":"false","url":[{"@id":"https://pubs.aip.org/aip/jcp/article-pdf/119/13/6784/19152641/6784_1_online.pdf"}],"createdAt":"2003-09-18","modifiedAt":"2024-02-05","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360848658843260544","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Time-resolved x-ray diffraction and Raman studies of the phase transition mechanisms of methane hydrate"}]},{"@id":"https://cir.nii.ac.jp/crid/1390282763022149376","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"ja","@value":"分子シミュレーションによるクラスレート水和物に関する最近の研究動向"},{"@language":"en","@value":"Recent Advances in Clathrate Hydrates Research using Molecular Simulations"},{"@language":"ja-Kana","@value":"ブンシ シミュレーション ニ ヨル クラスレート スイワブツ ニ カンスル サイキン ノ ケンキュウ ドウコウ"}]},{"@id":"https://cir.nii.ac.jp/crid/2051151842066367232","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Significance of the high-pressure properties and structural evolution of gas hydrates for inferring the interior of icy bodies"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1063/1.1606437"},{"@type":"OPENAIRE","@value":"doi_dedup___::8119b095bccb1cf0b64f7a40c24c448a"},{"@type":"CROSSREF","@value":"10.4131/jshpreview.28.102_references_DOI_I9SxSVd2FfSfYluF8IpfeE6wGOL"},{"@type":"CROSSREF","@value":"10.1186/s40645-023-00534-6_references_DOI_I9SxSVd2FfSfYluF8IpfeE6wGOL"},{"@type":"CROSSREF","@value":"10.1063/1.4905482_references_DOI_I9SxSVd2FfSfYluF8IpfeE6wGOL"}]}