The DOI matches its Crossref record; 25 of the 25 references it cites were found in a registry or an index.
A Simple Model of Water and the Hydrophobic Effect
Abstract
We use a simple computational model, proposed originally by Ben-Naim, to study the anomalous properties of water and the hydrophobic effect. Water molecules are modeled as two-dimensional (2D) Lennard-Jones disks, with three orientation-dependent hydrogen-bonding arms, arranged as in the Mercedes Benz (MB) logo. Phase space is explored using NPT Monte Carlo simulations. For pure water, the MB model qualitatively predicts the density anomaly (and the related negative thermal expansion coefficient at low temperature), the minimum in the isothermal compressibility as a function of temperature, the large anomalous heat capacity, and freezing to the 2D model analogue of ice, a low-density hexagonal crystal phase. For the solvation of nonpolar solutes (disks without H bonds), the model predicts the experimental trends with temperature of the free energy, entropy, enthalpy, molar volume, and heat capacity. A unique feature of these simulations is that they provide well-converged heat capacities of transfer, an important fingerprint of hydrophobicity. This model gives an explanation for the temperature, T S, at which the transfer entropy of nonpolar solutes is zero: below this temperature, shell water molecules have more hydrogen bonding than bulk water molecules; above T S, the reverse is true.
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Citations
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Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
A View of the Hydrophobic Effect
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Self-citationHow Ions Affect the Structure of Water
Hribar, B., Southall, N. T., Vlachy, V., & Dill, K. A. (2002) · Journal of the American Chemical Society · doi:10.1021/ja026014h · Cited by 860
Self-citationHow Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Self-citationModeling Water, the Hydrophobic Effect, and Ion Solvation
Dill, K. A., Truskett, T. M., Vlachy, V., & Hribar-Lee, B. (2005) · Annual Review of Biophysics and Biomolecular Structure · doi:10.1146/annurev.biophys.34.040204.144517 · Cited by 401
Self-citation
Metadata
- Authors
- Silverstein, K. A. T., Haymet, A. D. J., & Dill, K. A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-03-19
- Volume
- 120
- Issue
- 13
- Pages
- 3166-3175
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2043697182
- Cited by
- 337
- References
- 25
- FWCI
- 12.48
- Type
- journal article
- Language
- en
- Open access
- closed
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