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Molecular dynamic simulations of carbon nanotubes in CO2 atmosphere

dc.contributor.authorAlexiadis, A.en
dc.contributor.authorKassinos, Stavros C.en
dc.creatorAlexiadis, A.en
dc.creatorKassinos, Stavros C.en
dc.date.accessioned2019-05-06T12:23:18Z
dc.date.available2019-05-06T12:23:18Z
dc.date.issued2008
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/48193
dc.description.abstractThis work investigates by means of molecular dynamics the filling of carbon nanotubes by carbon dioxide molecules. Nanotubes of various sizes are simulated and the resulting CO2 density calculated. The effects of various CO2 models are also investigated. The results show that the carbon dioxide molecules have a natural tendency to fill the nanotubes and the final CO2 concentration inside the nanotube can be approximately 100 times (depending on diameter and CO2 model) higher than that of the external atmosphere. © 2008 Elsevier B.V. All rights reserved.en
dc.language.isoengen
dc.sourceChemical Physics Lettersen
dc.subjectCarbon dioxideen
dc.subjectDynamicsen
dc.subjectQuantum chemistryen
dc.subjectNanocompositesen
dc.subjectCarbon nanotubesen
dc.subjectMolecular dynamicsen
dc.subjectCarbonen
dc.subjectCarbon dioxide moleculesen
dc.subjectMolecular dynamic simulation (MDS)en
dc.subjectMolecular mechanicsen
dc.subjectMoleculesen
dc.subjectNanoporesen
dc.subjectNanostructured materialsen
dc.subjectNanostructuresen
dc.subjectNanotechnologyen
dc.subjectNanotubesen
dc.titleMolecular dynamic simulations of carbon nanotubes in CO2 atmosphereen
dc.typeinfo:eu-repo/semantics/article
dc.identifier.doi10.1016/j.cplett.2008.06.050
dc.description.volume460
dc.description.startingpage512
dc.description.endingpage516
dc.author.facultyΠολυτεχνική Σχολή / Faculty of Engineering
dc.author.departmentΤμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering
dc.type.uhtypeArticleen
dc.contributor.orcidKassinos, Stavros C. [0000-0002-3501-3851]
dc.description.totalnumpages512-516
dc.gnosis.orcid0000-0002-3501-3851


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