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Filling and emptying kinetics of carbon nanotubes in water
Abstract
The kinetics of water filling and emptying the interior channel of carbon nanotubes is studied by molecular dynamics simulations. Filling and emptying occur predominantly by sequential addition of water to or removal from a single-file chain inside the nanotube. Advancing and receding water chains are orientationally ordered. This precludes simultaneous filling from both tube ends, and forces chain rupturing to occur at the tube end where a water molecule donates a hydrogen bond to the bulk fluid. We use transition path concepts and a Bayesian approach to identify a transition state ensemble that we characterize by its commitment probability distribution. At the transition state, the tube is filled with all but one water molecule. Filling thermodynamics and kinetics depend sensitively on the strength of the attractive nanotube–water interactions. This sensitivity increases with the length of the tubes.
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Citations
Cites
Reaction coordinates of biomolecular isomerization
Bolhuis, P. G., Dellago, C., & Chandler, D. (2000) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.100127697 · Cited by 426
Cited by
Designing Carbon Nanotube Membranes for Efficient Water Desalination
Corry, B. (2008) · The Journal of Physical Chemistry B · doi:10.1021/jp709845u · Cited by 1,017
Fluid flow in carbon nanotubes and nanopipes
Whitby, M., & Quirke, N. (2007) · Nature Nanotechnology · doi:10.1038/nnano.2006.175 · Cited by 667
From transition paths to transition states and rate coefficients
Hummer, G. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1630572 · Cited by 417
Self-citationElectrostatic gating of a nanometer water channel
Li, J., Gong, X., Lu, H., Li, D., Fang, H., & Zhou, R. (2007) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0604541104 · Cited by 314
Barriers to Superfast Water Transport in Carbon Nanotube Membranes
Walther, J. H., Ritos, K., Cruz-Chu, E. R., Megaridis, C. M., & Koumoutsakos, P. (2013) · Nano Letters · doi:10.1021/nl304000k · Cited by 254
Metadata
- Authors
- Waghe, A., Rasaiah, J. C., & Hummer, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-12-15
- Volume
- 117
- Issue
- 23
- Pages
- 10789-10795
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2050719523
- Cited by
- 233
- References
- 1
- FWCI
- 7.19
- Type
- journal article
- Language
- en
- Open access
- closed
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- Waghe, A., Rasaiah, J. C., & Hummer, G. (2002). Filling and emptying kinetics of carbon nanotubes in water. The Journal of Chemical Physics. https://doi.org/10.1063/1.1519861
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