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A Kirkwood–Buff derived force field for sodium chloride in water
Abstract
A force field for the simulation of mixtures of sodium chloride and water is described. The model is specifically designed to reproduce the experimentally determined Kirkwood–Buff integrals as a function of salt concentration, ensuring that a good representation of the solution activity is obtained. In addition, the model reproduces many of the known properties of sodium chloride solutions including the density, isothermal compressibility, ion diffusion constants, relative permittivity, and the heat of mixing. The results are also compared to other common sodium chloride force fields.
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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
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Hess, B., Kutzner, C., van der Spoel, D., & Lindahl, E. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700301q · Cited by 15,908
Zeron, I. M., Abascal, J. L. F., & Vega, C. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5121392 · Cited by 346
Hess, B., & van der Vegt, N. F. A. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp0641029 · Cited by 332
Water-Mediated Ion Pairing: Occurrence and Relevance
van der Vegt, N. F. A., Haldrup, K., Roke, S., Zheng, J., Lund, M., & Bakker, H. J. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00742 · Cited by 284
Osmotic coefficients of atomistic NaCl (aq) force fields
Hess, B., Holm, C., & van der Vegt, N. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2185105 · Cited by 147
Metadata
- Authors
- Weerasinghe, S., & Smith, P. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-12-01
- Volume
- 119
- Issue
- 21
- Pages
- 11342-11349
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1963819448
- Cited by
- 228
- References
- 1
- FWCI
- 3.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Weerasinghe, S., & Smith, P. E. (2003). A Kirkwood–Buff derived force field for sodium chloride in water. The Journal of Chemical Physics. https://doi.org/10.1063/1.1622372
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
