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Molecular dynamics computer simulation of surface properties of crystalline potassium chloride
Abstract
Computer simulation of the (100) face of crystalline potassium chloride has been achieved using the method of molecular dynamics and a lamina model of thickness 10 ionic layers. The basic cell contained 360 ions, interacting via a Tosi–Fumi potential. A solution has been obtained for the long range correction to the Coulomb potential for an ionic lamina. This differs significantly from the solution for a 3-dimensional lattice.Surface distortion, surface energy and stress have been evaluated and agree well with experiment and previous model calculations. The ratios of surface mean square amplitudes of vibration perpendicular to the surface divided by the bulk values show an approximately 25 % anharmonic enhancement over previous calculations. The layerwise velocity autocorrelation functions yield power spectra featuring a peak for the surface mono-layer at 75 cm–1 which compares favourably with the frequency of surface acoustic modes predicted by previous calculations.
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Citations
Cited by
Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers
Weiss, W., & Ranke, W. (2002) · Progress in Surface Science · doi:10.1016/s0079-6816(01)00056-9 · Cited by 593
Electrical double layers. I. Monte Carlo study of a uniformly charged surface
Torrie, G. M., & Valleau, J. P. (1980) · The Journal of Chemical Physics · doi:10.1063/1.440065 · Cited by 580
Classical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
Metadata
- Authors
- Heyes, D. M., Barber, M., & Clarke, J. H. R.
- Venue
- Journal of the Chemical Society, Faraday Transactions 2
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 1977
- Volume
- 73
- Issue
- 7
- Pages
- 1485
- ISSN
- 0300-9238 (ISSN-L)
- OpenAlex
- W2013905363
- Cited by
- 191
- References
- 0
- FWCI
- 0.77
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Molecular dynamics computer simulation of surface properties of crystalline potassium chloride. https://app.cochat.ai/papers/10.1039/f29777301485
- The paper
- Heyes, D. M., Barber, M., & Clarke, J. H. R. (1977). Molecular dynamics computer simulation of surface properties of crystalline potassium chloride. Journal of the Chemical Society, Faraday Transactions 2. https://doi.org/10.1039/f29777301485
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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.
