dc.citation.conferencePlace |
KO |
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dc.citation.conferencePlace |
대전 |
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dc.citation.title |
3rd Workshop on Supercomputing for Computational Bio/Nano/Materials Science |
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dc.contributor.author |
Shin, Eun Hye |
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dc.contributor.author |
Lee, Kyung Min |
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dc.contributor.author |
Kwak, Sang Kyu |
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dc.date.accessioned |
2023-12-19T19:06:23Z |
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dc.date.available |
2023-12-19T19:06:23Z |
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dc.date.created |
2018-01-04 |
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dc.date.issued |
2017-05-24 |
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dc.description.abstract |
We have studied the solvation behavior of Tb3+ and Dy3+ lanthanide (Ln) ions in dry ionic liquids (ILs) and water saturated ILs via molecular dynamics simulation. The Tb3+ and Dy3+ ions were introduced into two types of ILs, which consist of an anion of bis(2,4,4-trimethylpentyl) phosphinic acid ([BTMPP]) and a cation of tetrabutylammonium ([N4444]) or trioctylmethylammonium ([N1888]). The effects of hydrophobicity of cation, and humidity of ILs on the solvation structure of Tb3+ and Dy3+ ions were investigated. Tb3+ and Dy3+ ions were coordinated with three [BTMPP] anions in bidentate forms in dry [N4444][BTMPP] and [N1888][BTMPP] ILs, and both ions showed more stable interaction energies and longer coordination distance in [N1888][BTMPP] ILs. Dy3+ ion was more stably coordinated in both dry ILs, than Tb3+ ion. Water saturated ILs showed different solvation structures due to the hydrogen bonding between water and [BTMPP]. Dy3+ ion showed 8-coordinated complex form (Dy[BTMPP]3(H2O)2) in both [N4444][BTMPP] and [N1888][BTMPP] ILs, whereas Tb3+ ion was showed Tb+[BTMPP]2(H2O)5 in [N4444][BTMPP] and Tb[BTMPP]4- in [N1888][BTMPP]. Tb3+ had more stable interaction energies than Dy3+ in [N4444][BTMPP] ILs, while Dy3+ and Tb3+ ions showed similar interaction energies in [N1888][BTMPP] ILs. From these results, it could be postulated that hydrophobicity of cation of ILs contributed to forming stable solvation structures of Tb3+ and Dy3+ ions in dry and water-saturated ILs, and water saturated [N4444][BTMPP] ILs were suitable for Tb3+ and Dy3+ ion separations. |
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dc.identifier.bibliographicCitation |
3rd Workshop on Supercomputing for Computational Bio/Nano/Materials Science |
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dc.identifier.uri |
https://scholarworks.unist.ac.kr/handle/201301/38198 |
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dc.language |
영어 |
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dc.publisher |
한국과학기술정보연구원 |
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dc.title |
Solvation of Lanthanide Ions (III) in Bifunctional Ionic Liquids: Molecular Dynamics Study |
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dc.type |
Conference Paper |
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dc.date.conferenceDate |
2017-05-24 |
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