Show simple item record

dc.contributor.authorGordillo, M.C. 
dc.contributor.authorMartí, J.
dc.date.accessioned2014-06-25T17:33:07Z
dc.date.available2014-06-25T17:33:07Z
dc.date.issued2001-07
dc.identifier.citationPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics, 2001;64(2 I):215041-215046
dc.identifier.issn1539-3755
dc.identifier.urihttp://hdl.handle.net/10433/981
dc.description.abstractWe report a molecular dynamics simulation study of the behavior of liquid water adsorbed in carbon nanotubes under different thermodynamic conditions. A flexible simple point charged potential has been employed to model internal and intermolecular water interactions. Water-carbon forces are modeled with a Lennard-Jones-type potential. We have studied three types of tubes with effective radii ranging from 4.1 to 6.8 Å and three temperatures, from 298 to 500 K for a fixed density of 1 g/cm3. Structure of each thermodynamic state is analyzed through the characterization of the hydrogen-bond network. Time-dependent properties such as the diffusive behavior and molecular vibrational spectra are also considered. We observe the gradual destruction of the hydrogen-bond network together with faster diffusive regimes as temperature increases. A vibrational mode absent in bulk unconstrained water appears in the power spectra obtained from hydrogen velocity autocorrelation functions for all thermodynamic states. That frequency mode should be attributed to confinement effects.
dc.description.sponsorshipUniversidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
dc.format.mimetypeapplication/pdf
dc.language.isoen
dc.publisherAmerican Physical Society
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevE.64.021504
dc.rightsAmerican Physical Society
dc.subjectTemperature
dc.subjectNanotubes
dc.titleTemperature effects on the static and dynamic properties of liquid water inside nanotubes
dc.typeinfo:eu-repo/semantics/article
dc.description.versionVersión del editor
dc.rights.accessRightsopenAccesses_ES


Files in this item

This item appears in the following Collection(s)

Show simple item record