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Thermodynamics, structure, and dynamics of water confined between hydrophobic plates
Open accessAbstract
We perform molecular dynamics simulations of 512 waterlike molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic properties of water are shifted to lower temperatures relative to the bulk by approximately 40 K. The dynamics and structure of the confined water resemble bulk water at higher temperatures, consistent with the shift of thermodynamic anomalies to lower temperature. Because of this T shift, our confined water simulations (down to T=220 K) do not reach sufficiently low temperature to observe a liquid-liquid phase transition found for bulk water at T approximately 215 K using the TIP5P potential, but we see inflections in isotherms at lower temperatures presumably due to the presence of a liquid-liquid critical point. We find that the different crystalline structures that can form for two different separations of the plates, 0.7 and 1.10 nm, have no counterparts in the bulk system, and we discuss the relevance to experiments on confined water.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Liu, L., Chen, S.-H., Faraone, A., Yen, C.-W., & Mou, C.-Y. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.117802 · Cited by 481
Cited by
Giovambattista, N., Rossky, P. J., & Debenedetti, P. G. (2006) · Physical Review E · doi:10.1103/physreve.73.041604 · Cited by 358
Self-citationPhase transitions in confined water nanofilms
Han, S., Choi, M. Y., Kumar, P., & Stanley, H. E. (2010) · Nature Physics · doi:10.1038/nphys1708 · Cited by 329
Self-citationPhase Transitions Induced by Nanoconfinement in Liquid Water
Giovambattista, N., Rossky, P. J., & Debenedetti, P. G. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.050603 · Cited by 253
Self-citationGiovambattista, N., Rossky, P. J., & Debenedetti, P. G. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032811-112007 · Cited by 149
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Metadata
- Authors
- Kumar, P., Buldyrev, S. V., Starr, F. W., Giovambattista, N., & Stanley, H. E.
- Venue
- Physical Review E
- Publisher
- American Physical Society (APS)
- Published
- 2005-11-11
- Volume
- 72
- Issue
- 5
- Pages
- 051503-051503
- ISSN
- 1539-3755 (ISSN-L)
- 1550-2376
- OpenAlex
- W2129478124
- Cited by
- 239
- References
- 2
- FWCI
- 6.05
- Type
- journal article
- Language
- en
- Open access
- green
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- Kumar, P., Buldyrev, S. V., Starr, F. W., Giovambattista, N., & Stanley, H. E. (2005). Thermodynamics, structure, and dynamics of water confined between hydrophobic plates. Physical Review E. https://doi.org/10.1103/physreve.72.051503
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