ID | 57454 |
FullText URL | |
Author |
Sekino, Hideo
Department of Computer Science and Engineering, Toyohashi University of Technology
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Abstract | 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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Published Date | 2013-05-07
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Publication Title |
RSC Advances
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Volume | volume3
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Issue | issue31
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Publisher | Royal Society of Chemistry
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Start Page | 12743
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End Page | 12750
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ISSN | 20462069
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Content Type |
Journal Article
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language |
English
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OAI-PMH Set |
岡山大学
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File Version | publisher
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DOI | |
Web of Science KeyUT | |
Related Url | isVersionOf https://doi.org/10.1039/C3RA41320A
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Funder Name |
Japan Society for the Promotion of Science
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