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  Effect of pressure on the anomalous response functions of a confined water monolayer at low temperature

Mazza, M. G., Stokely, K., Stanley, H. E., & Franzese, G. (2012). Effect of pressure on the anomalous response functions of a confined water monolayer at low temperature. The Journal of Chemical Physics, 137(20): 204502. doi:10.1063/1.4767355.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-2F6C-6 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-2F6D-4
Genre: Journal Article

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 Creators:
Mazza, Marco G.1, Author              
Stokely, Kevin, Author
Stanley, H. Eugene, Author
Franzese, Giancarlo, Author
Affiliations:
1Group Non-equilibrium soft matter, Department of Dynamics of Complex Fluids, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society, ou_2063308              

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 Abstract: We study a coarse-grained model for a water monolayer that cannot crystallize due to the presence of confining interfaces, such as protein powders or inorganic surfaces. Using both Monte Carlo simulations and mean field calculations, we calculate three response functions: the isobaric specific heat CP, the isothermal compressibility KT, and the isobaric thermal expansivity αP. At low temperature T, we find two distinct maxima in CP, KT, and |αP|, all converging toward a liquid-liquid critical point (LLCP) with increasing pressure P. We show that the maximum in CP at higher T is due to the fluctuations of hydrogen (H) bond formation and that the second maximum at lower T is due to the cooperativity among the H bonds. We discuss a similar effect in KT and |αP|. If this cooperativity were not taken into account, both the lower-T maximum and the LLCP would disappear. However, comparison with recent experiments on water hydrating protein powders provides evidence for the existence of the lower-T maximum, supporting the hypothesized LLCP at positive P and finite T. The model also predicts that when P moves closer to the critical P the CP maxima move closer in T until they merge at the LLCP. Considering that other scenarios for water are thermodynamically possible, we discuss how an experimental measurement of the changing separation in T between the two maxima of CP as P increases could determine the best scenario for describing water.

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Language(s): eng - English
 Dates: 2012-11-272012
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1063/1.4767355
 Degree: -

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Title: The Journal of Chemical Physics
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 13 Volume / Issue: 137 (20) Sequence Number: 204502 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226