The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water
Abstract
A shell-model water potential, derived to be compatible with existing potential models for inorganic solids, is introduced. It reproduces experimental data of the water monomer and dimer such as structure, dipole moment, and binding energy. Properties of liquid water, especially ordering and energetics, are in adequate agreement with experiment. The polarizable water potential model is used to model the interaction of liquid water with MgO surfaces. Adsorption of the first monolayer to the surfaces is shown to disrupt ordering in the next layers, leading to decreased water density near the solid surface.
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Citations
Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Lamoureux, G., & Roux, B. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp056043p · Cited by 395
Free Energy of Adsorption of Water and Metal Ions on the {101̄4} Calcite Surface
Kerisit, S., & Parker, S. C. (2004) · Journal of the American Chemical Society · doi:10.1021/ja0487776 · Cited by 296
Self-citationElastic properties of the main species present in Portland cement pastes
Manzano, H., Dolado, J. S., & Ayuela, A. (2009) · Acta Materialia · doi:10.1016/j.actamat.2008.12.007 · Cited by 277
Raiteri, P., Demichelis, R., & Gale, J. D. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b07532 · Cited by 185
Modelling the effect of water on cation exchange in zeolite A
(2002) · Journal of Materials Chemistry · doi:10.1039/b104069n · Cited by 95
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Metadata
- Authors
- de Leeuw, N. H., & Parker, S. C.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1998-11-15
- Volume
- 58
- Issue
- 20
- Pages
- 13901-13908
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2092645948
- Cited by
- 207
- References
- 1
- FWCI
- 4.49
- Type
- journal article
- Language
- en
- Open access
- closed
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