dc.citation.conferencePlace |
KO |
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dc.citation.conferencePlace |
대전 |
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dc.citation.number |
2 |
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dc.citation.startPage |
1732 |
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dc.citation.title |
한국화학공학회 2016년도 가을총회 |
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dc.citation.volume |
22 |
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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 |
2023-12-19T20:06:33Z |
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dc.date.available |
2023-12-19T20:06:33Z |
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dc.date.created |
2017-01-06 |
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dc.date.issued |
2016-10-20 |
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dc.description.abstract |
In this study, the phase separation between water and hydrophobic ionic liquid (IL) composed of amide-based O-alkylated cations (i.e. O-ethyl-dimethylacetamidium (EDEA), O-methyl-dimethylacetamidium (MDEA), O-methyl-dimethylformamidium (MDMF) and O-methyl-1-ethylpyrrolidinonium (MEPyr)) and trifluoromethanesulfonate (TfO-) anion was investigated via molecular dynamics simulations. We found that pcff force field, along with the scaled AM1-BCC charge model, can properly describe the behavior of the ionic liquid, which was validated by the calculated density of each ionic liquid. Phase separation of randomly mixed water-IL systems were observed within dozens of nanoseconds. In order to quantify the miscibility between water and hydrophobic IL, demixing indexes and interaction energies of water-ion were estimated for all water-IL systems. Furthermore, the distribution of ions and water in each phase was analyzed by radial distribution function. This theoretical information about the phase separation could serve as a cornerstone for the extraction of metal ions using IL. |
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dc.identifier.bibliographicCitation |
한국화학공학회 2016년도 가을총회, v.22, no.2, pp.1732 |
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dc.identifier.uri |
https://scholarworks.unist.ac.kr/handle/201301/40183 |
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dc.identifier.url |
https://www.cheric.org/research/tech/proceedings/view.php?seq=138614&proceedingssearch=%EC%9D%B4%EA%B2%BD%EB%AF%BC |
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dc.language |
영어 |
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dc.publisher |
한국화학공학회 |
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dc.title |
Understanding Phase Separation of Water/O-alkylated Ionic Liquid Mixtures through Molecular Dynamics Simulation |
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dc.type |
Conference Paper |
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dc.date.conferenceDate |
2016-10-19 |
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