ID | 57454 |
フルテキストURL | |
著者 |
Sekino, Hideo
Department of Computer Science and Engineering, Toyohashi University of Technology
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抄録 | A multiscale simulation of a hydrophobic polymer chain immersed in water including the supercooled region is presented. Solvent effects on the polymer conformation were taken into account via liquid–state density functional theory in which a free-energy functional model was constructed using a density response function of bulk water, determined from a molecular dynamics (MD) simulation. This approach overcomes sampling problems in simulations of high-viscosity polymer solutions in the deeply supercooled region. Isobars determined from the MD simulations of 4000 water molecules suggest a liquid–liquid transition in the deeply supercooled region. The multiscale simulation reveals that a hydrophobic polymer chain exhibits swelling upon cooling along isobars below a hypothesized second critical pressure; no remarkable swelling is observed at higher pressures. These observations agree with the behavior of a polymer chain in a Jagla solvent model that qualitatively reproduces the thermodynamics and dynamics of liquid water. A theoretical analysis of the results obtained from the multiscale simulation show that a decrease in entropy due to the swelling arises from the formation of a tetrahedral hydrogen bond network in the hydration shell.
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発行日 | 2013-05-07
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出版物タイトル |
RSC Advances
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巻 | 3巻
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号 | 31号
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出版者 | Royal Society of Chemistry
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開始ページ | 12743
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終了ページ | 12750
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ISSN | 20462069
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資料タイプ |
学術雑誌論文
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言語 |
英語
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OAI-PMH Set |
岡山大学
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論文のバージョン | publisher
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DOI | |
Web of Science KeyUT | |
関連URL | isVersionOf https://doi.org/10.1039/C3RA41320A
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助成機関名 |
日本学術振興会
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