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Importance of van der Waals Interactions in Liquid Water
Open accessAbstract
We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description of van der Waals interactions in DFT-GGA leads to a softening of liquid water's structure with higher mobility. The results obtained with dispersion-corrected atom-centered potentials are especially encouraging. In particular, the radial distribution functions are in better agreement with experiment, and the self-diffusion coefficient increases by more than three-fold compared with the one predicted by the BLYP functional. This work demonstrates that van der Waals interactions are essential in fine-tuning both structural and dynamical properties of liquid water.
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Citations
Cited by
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Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
Yang, Y., Peltier, C. R., Zeng, R., Schimmenti, R., Li, Q., Huang, X., Yan, Z., Potsi, G., Selhorst, R., Lu, X., et al. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00331 · Cited by 544
Long range interactions in nanoscale science
French, R. H., Parsegian, V. A., Podgornik, R., Rajter, R. F., Jagota, A., Luo, J., Asthagiri, D., Chaudhury, M. K., Chiang, Y.-M., Granick, S., et al. (2010) · Reviews of Modern Physics · doi:10.1103/revmodphys.82.1887 · Cited by 441
Schmidt, J., VandeVondele, J., Kuo, I.-F. W., Sebastiani, D., Siepmann, J. I., Hutter, J., & Mundy, C. J. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp901990u · Cited by 358
Metadata
- Authors
- Lin, I.-C., Seitsonen, A. P., Coutinho-Neto, M. D., Tavernelli, I., & Rothlisberger, U.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-01-05
- Volume
- 113
- Issue
- 4
- Pages
- 1127-1131
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2009750676
- Cited by
- 202
- References
- 0
- FWCI
- 13.94
- Type
- journal article
- Language
- en
- Open access
- green
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- Lin, I.-C., Seitsonen, A. P., Coutinho-Neto, M. D., Tavernelli, I., & Rothlisberger, U. (2009). Importance of van der Waals Interactions in Liquid Water. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp806376e
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