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The Hydrated Proton at the Water Liquid/Vapor Interface
Abstract
The hydrated proton was studied at the water liquid/vapor interface using the multistate empirical valence bond (MS-EVB) methodology, which enables the migration of the excess proton to and about the interface through the fluctuating bond topology described by the Grotthuss shuttle mechanism. It was found in our model that the hydrated excess proton displays a marked preference for water liquid/vapor interfaces. The resulting stable surface structures can be explained through an examination of the bond network formed between the water/proton moiety and solvating water. These results suggest the excess proton can effectively behave as an amphiphile, displaying both hydrophobic and hydrophilic character.
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Humphrey, W., Dalke, A., & Schulten, K. (1996) · Journal of Molecular Graphics · doi:10.1016/0263-7855(96)00018-5 · Cited by 66,952
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Ball, P. (2008) · Chemical Reviews · doi:10.1021/cr068037a · Cited by 2,177
Ufimtsev, I. S., & Martinez, T. J. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9003004 · Cited by 916
How 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
Molecular reactions at aqueous interfaces
Ruiz-Lopez, M. F., Francisco, J. S., Martins-Costa, M. T. C., & Anglada, J. M. (2020) · Nature Reviews Chemistry · doi:10.1038/s41570-020-0203-2 · Cited by 411
Buch, V., Milet, A., Vácha, R., Jungwirth, P., & Devlin, J. P. (2007) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0611285104 · Cited by 398
Metadata
- Authors
- Petersen, M. K., Iyengar, S. S., Day, T. J. F., & Voth, G. A.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-09-01
- Volume
- 108
- Issue
- 39
- Pages
- 14804-14806
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2137629913
- Cited by
- 276
- References
- 1
- FWCI
- 9.83
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
