The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties
Abstract
Interest in microporous materials has risen in recent years, as they offer a confined environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (C-S-H) gel, the main component of cement, presents a layered structure with sub-nanometer-size disordered pores filled with water and cations. The size of the pores and the hydrophilicity of the environment make C-S-H gel an excellent system to study the possibility of confined water reactions. To investigate it, we have performed molecular dynamics simulations using the ReaxFF force field. The results show that water does dissociate to form hydroxyl groups. We have analyzed the water dissociation mechanism, as well as the changes in the structure and water affinity of the C-S-H matrix and water polarization, comparing the results with the behavior of water in a defective zeolite. Finally, we establish a relationship between water dissociation in C-S-H gel and the increase of hardness due to a transformation from a two- to a three-dimensional structure.
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Cites
Fast Parallel Algorithms for Short-Range Molecular Dynamics
Plimpton, S. (1995) · Journal of Computational Physics · doi:10.1006/jcph.1995.1039 · Cited by 44,721
Anomalously Immobilized Water: A New Water Phase Induced by Confinement in Nanotubes
Mashl, R. J., Joseph, S., Aluru, N. R., & Jakobsson, E. (2003) · Nano Letters · doi:10.1021/nl0340226 · Cited by 447
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-citationQomi, M. J. A., Bauchy, M., Ulm, F.-J., & Pellenq, R. J.-M. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4864118 · Cited by 153
Self-citationMonasterio, M., Gaitero, J. J., Erkizia, E., Guerrero Bustos, A. M., Miccio, L. A., Dolado, J. S., & Cerveny, S. (2015) · Journal of Colloid and Interface Science · doi:10.1016/j.jcis.2015.02.066 · Cited by 106
Effective Interactions between Calcium-Silicate-Hydrate Nanolayers
Masoumi, S., Zare, S., Valipour, H., & Abdolhosseini Qomi, M. J. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b08146 · Cited by 78
Atomistic thermodynamics and kinetics of dicalcium silicate dissolution
Tao, Y., Zare, S., Wang, F., & Qomi, M. J. A. (2022) · Cement and Concrete Research · doi:10.1016/j.cemconres.2022.106833 · Cited by 50
Metadata
- Authors
- Manzano, H., Moeini, S., Marinelli, F., van Duin, A. C. T., Ulm, F.-J., & Pellenq, R. J.-M.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-01-20
- Volume
- 134
- Issue
- 4
- Pages
- 2208-2215
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2074130417
- Cited by
- 347
- References
- 2
- FWCI
- 35.13
- Type
- journal article
- Language
- en
- Open access
- closed
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- Manzano, H., Moeini, S., Marinelli, F., van Duin, A. C. T., Ulm, F.-J., & Pellenq, R. J.-M. (2012). Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties. Journal of the American Chemical Society. https://doi.org/10.1021/ja209152n
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