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Self-diffusivity, hydrogen bonding and density of different water models in carbon nanotubes
- Source :
- Molecular Simulation
- Publication Year :
- 2008
- Publisher :
- Informa UK Limited, 2008.
-
Abstract
- In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our results produce, for the first time, the complete trend of these properties from narrow nanotubes, where water shows particularly anomalous behaviour, to large ones where its characteristics are similar to those of bulk. 34 671 678 671-678
- Subjects :
- Diffusion in liquids
Materials science
General Chemical Engineering
Water modeling
Carbon nanotubes
Selective chemistry of single-walled nanotubes
Mechanical properties of carbon nanotubes
Nanotechnology
Carbon nanotube
Molecular dynamics
Confined water
Thermal diffusivity
Nanocomposites
Hydrogen bonds
law.invention
Anomalous behaviour
Nanopores
law
Water model
General Materials Science
Nanotube membrane
Self-diffusivity
Nanotubes
Hydrogen bondings
Nanostructured materials
General Chemistry
Ketones
Condensed Matter Physics
Dynamics
Nanostructures
Optical properties of carbon nanotubes
Nonmetals
Carbon nanobud
Chemical engineering
Modeling and Simulation
Water properties
Quantum chemistry
Hydrogen
Information Systems
Subjects
Details
- ISSN :
- 10290435 and 08927022
- Volume :
- 34
- Database :
- OpenAIRE
- Journal :
- Molecular Simulation
- Accession number :
- edsair.doi.dedup.....7857774871376246424925c50e5e656d