The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Molecular Simulation of Water in Carbon Nanotubes
Abstract
The motion of water in carbon nanotubes (CNT) by numerical procedures is calculated through molecular dynamics (MD) simulation studies. The Lennard-Jones potential is a simple MD simulations technique, which combines together van der Walls attraction and Pauli repulsion to calculate simulations of water and CNTs. MD simulations in the canonical (NVT) or in isothermal-isobaric (NPT) ensemble is performed by coupling the system to a thermostat, ensuring that the average temperature is maintained close to a certain value. The TIP4P and TTM2-F models include placing of negative charge on an additional fictive site located at a certain distance from the oxygen nuclei. All the simulations, independently of the model used, show that water confined at the nanoscale presents certain characteristics that can considerably differ from those of bulk.
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Cites
Scalable molecular dynamics with NAMD
Phillips, J. C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., Chipot, C., Skeel, R. D., Kalé, L., & Schulten, K. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20289 · Cited by 16,914
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2004) · doi:10.1017/cbo9780511805769 · Cited by 1,752
Direct imaging of single-walled carbon nanotubes in cells
Porter, A. E., Gass, M., Muller, K., Skepper, J. N., Midgley, P. A., & Welland, M. (2007) · Nature Nanotechnology · doi:10.1038/nnano.2007.347 · Cited by 564
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
Environmental applications of graphene-based nanomaterials
Perreault, F., Fonseca de Faria, A., & Elimelech, M. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00021a · Cited by 1,528
What Is the Contact Angle of Water on Graphene?
Taherian, F., Marcon, V., van der Vegt, N. F. A., & Leroy, F. (2013) · Langmuir · doi:10.1021/la304645w · Cited by 502
How fast does water flow in carbon nanotubes?
Kannam, S. K., Todd, B. D., Hansen, J. S., & Daivis, P. J. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4793396 · Cited by 329
Origin of hydration lubrication of zwitterions on graphene
Li, J., Cao, W., Wang, Z., Ma, M., & Luo, J. (2018) · Nanoscale · doi:10.1039/c8nr05724a · Cited by 51
Metadata
- Authors
- Alexiadis, A., & Kassinos, S.
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-11-04
- Volume
- 108
- Issue
- 12
- Pages
- 5014-5034
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- OpenAlex
- W1970829829
- Cited by
- 514
- References
- 4
- FWCI
- 1.61
- Type
- journal article
- Language
- en
- Open access
- closed
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