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ID 57454
フルテキストURL
著者
Sumi, Tomonari Department of Chemistry, Okayama University ORCID Kaken ID publons researchmap
Sekino, Hideo Department of Computer Science and Engineering, Toyohashi University of Technology
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.
発行日
2013-05-07
出版物タイトル
RSC Advances
3巻
31号
出版者
Royal Society of Chemistry
開始ページ
12743
終了ページ
12750
ISSN
20462069
資料タイプ
学術雑誌論文
言語
English
OAI-PMH Set
岡山大学
論文のバージョン
publisher
DOI
Web of Science KeyUT
関連URL
isVersionOf https://doi.org/10.1039/C3RA41320A
助成機関名
日本学術振興会