{"@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/1360846642023478144.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1063/1.3672097"}},{"identifier":{"@type":"URI","@value":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3672097/14113227/244502_1_online.pdf"}},{"identifier":{"@type":"PMID","@value":"22225164"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Experimental evidences for molecular origin of low-<i>Q</i> peak in neutron/x-ray scattering of 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ionic liquids"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:p>Short- and long-range liquid structures of [CnmIm+][TFSA−] with n = 2, 4, 6, 8, 10, and 12 have been studied by high-energy x-ray diffraction (HEXRD) and small-angle neutron scattering (SANS) experiments with the aid of MD simulations. Observed x-ray structure factor, S(Q), for the ionic liquids with the alkyl-chain length n &gt; 6 exhibited a characteristic peak in the low-Q range of 0.2–0.4 Å −1, indicating the heterogeneity of their ionic liquids. SANS profiles IH(Q) and ID(Q) for the normal and the alkyl group deuterated ionic liquids, respectively, showed significant peaks for n = 10 and 12 without no form factor component for large spherical or spheroidal aggregates like micelles in solution. The peaks for n = 10 and 12 evidently disappeared in the difference SANS profiles ΔI(Q) [=ID(Q) − IH(Q)], although that for n = 12 slightly remained. This suggests that the long-range correlations originated from the alkyl groups hardly contribute to the low-Q peak intensity in SANS. To reveal molecular origin of the low-Q peak, we introduce here a new function; x-ray structure factor intensity at a given Q as a function of r, SQpeak(r). The SQpeak(r) function suggests that the observed low-Q peak intensity depending on n is originated from liquid structures at two r-region of 5–8 and 8–15 Å for all ionic liquids examined except for n = 12. Atomistic MD simulations are consistent with the HEXRD and SANS experiments, and then we discussed the relationship between both variations of low-Q peak and real-space structure with lengthening the alkyl group of the CnmIm.</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380284920265287044","@type":"Researcher","foaf:name":[{"@value":"Kenta Fujii"}],"jpcoar:affiliationName":[{"@value":"The University of Tokyo 1 Neutron Scattering Laboratory, Institute for Solid State Physics, , Kashiwa, Chiba 277-8581, 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Shibayama"}],"jpcoar:affiliationName":[{"@value":"The University of Tokyo 1 Neutron Scattering Laboratory, Institute for Solid State Physics, , Kashiwa, Chiba 277-8581, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380284920265287041","@type":"Researcher","foaf:name":[{"@value":"Shin-ichi Ishiguro"}],"jpcoar:affiliationName":[{"@value":"Kyushu University 7 Department of Chemistry, Faculty of Science, , Hakozaki, Higashi-ku, Fukuoka 812-8581, 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Umebayashi"}],"jpcoar:affiliationName":[{"@value":"Kyushu University 7 Department of Chemistry, Faculty of Science, , Hakozaki, Higashi-ku, Fukuoka 812-8581, 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":"2011-12-27","prism:volume":"135","prism:number":"24","prism:startingPage":"244502"},"reviewed":"false","url":[{"@id":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.3672097/14113227/244502_1_online.pdf"}],"createdAt":"2011-12-27","modifiedAt":"2023-08-04","project":[{"@id":"https://cir.nii.ac.jp/crid/1040000782080703872","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"21550086"},{"@type":"JGN","@value":"JP21550086"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21550086/"}],"notation":[{"@language":"ja","@value":"動的溶媒クラスターの流れ分離分析法の研究"},{"@language":"en","@value":"Studies on Separation Analysis Based on Dynamic Flow of Solvent Clusters"}]},{"@id":"https://cir.nii.ac.jp/crid/1040000782140165376","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"23103704"},{"@type":"JGN","@value":"JP23103704"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-23103704/"}],"notation":[{"@language":"ja","@value":"マントル遷移層をモデル化した超高温・高圧下での水素結合性液体と溶媒和イオンの構造"}]},{"@id":"https://cir.nii.ac.jp/crid/1040282257082096896","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"22245018"},{"@type":"JGN","@value":"JP22245018"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22245018/"}],"notation":[{"@language":"ja","@value":"理想高分子網目実現に向けたポリマーネットワークの精密構造解析と不均一性制御"},{"@language":"en","@value":"Structural Characterization and Inhomogeneity Control of Polymer Network toward Realization of Ideal Polymer Network"}]},{"@id":"https://cir.nii.ac.jp/crid/1040282257096895488","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"22550018"},{"@type":"JGN","@value":"JP22550018"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22550018/"}],"notation":[{"@language":"ja","@value":"π電子相互作用が寄与するイオン液体の会合体形成と圧力による相転移"},{"@language":"en","@value":"Aggregation and Phase Transition of Ionic Liquids by π-Electron Interaction and under Pressure"}]},{"@id":"https://cir.nii.ac.jp/crid/1040282257126539392","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"23350033"},{"@type":"JGN","@value":"JP23350033"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23350033/"}],"notation":[{"@language":"ja","@value":"イオン液体中に形成される特異な溶媒和構造と自由エネルギー描像"},{"@language":"en","@value":"Specific free energy picture and solvation structure formed in ionic liquids"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050001335750711296","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Nuclear magnetic resonance study on rotational dynamics of water and benzene in a series of ionic liquids: Anion and cation effects."}]},{"@id":"https://cir.nii.ac.jp/crid/1050001338805860096","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Analysis of Prepeak Structure of Concentrated Organic Lithium Electrolyte by Means of Neutron Diffraction with Isotopic Substitution and Molecular Dynamics Simulation"}]},{"@id":"https://cir.nii.ac.jp/crid/1050564288759318400","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Analysis of shear viscosity and viscoelastic relaxation of 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