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Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
Abstract
We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical reactions, and train its parameters for the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases are considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for alpha-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.
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Cites
The Properties of Water: Insights from Quantum Simulations
Paesani, F., & Voth, G. A. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810590c · Cited by 256
Cited by
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Self-citationExfoliation of a non-van der Waals material from iron ore hematite
Puthirath Balan, A., Radhakrishnan, S., Woellner, C. F., Sinha, S. K., Deng, L., Reyes, C. D. L., Rao, B. M., Paulose, M., Neupane, R., Apte, A., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-018-0134-y · Cited by 423
Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics
Manzano, H., Pellenq, R. J. M., Ulm, F.-J., Buehler, M. J., & van Duin, A. C. T. (2012) · Langmuir · doi:10.1021/la204338m · Cited by 271
Self-citationComputational chemistry for water-splitting electrocatalysis
Miao, L., Jia, W., Cao, X., & Jiao, L. (2024) · Chemical Society Reviews · doi:10.1039/d2cs01068b · Cited by 241
Joshi, K. L., Psofogiannakis, G., van Duin, A. C. T., & Raman, S. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp02612h · Cited by 97
Metadata
- Authors
- Aryanpour, M., van Duin, A. C. T., & Kubicki, J. D.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-05-10
- Volume
- 114
- Issue
- 21
- Pages
- 6298-6307
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2000195080
- Cited by
- 287
- References
- 1
- FWCI
- 4.94
- Type
- journal article
- Language
- en
- Open access
- closed
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- Aryanpour, M., van Duin, A. C. T., & Kubicki, J. D. (2010). Development of a Reactive Force Field for Iron−Oxyhydroxide Systems. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp101332k
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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