Water diffusion in rough carbon nanotubes

dc.contributor.author	Mendonça, Bruno Henrique da Silva e	pt_BR
dc.contributor.author	Ternes, Patrícia	pt_BR
dc.contributor.author	Torres, Evy Augusto Salcedo	pt_BR
dc.contributor.author	Oliveira, Alan Barros de	pt_BR
dc.contributor.author	Barbosa, Marcia Cristina Bernardes	pt_BR
dc.date.accessioned	2021-03-04T04:15:43Z	pt_BR
dc.date.issued	2020	pt_BR
dc.identifier.issn	0021-9606	pt_BR
dc.identifier.uri	http://hdl.handle.net/10183/218373	pt_BR
dc.description.abstract	We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology, leading to enhancement or suppression of water diffusion. The simulation results reveal that more realistic nanotubes should be considered to understand the confined water diffusion behavior, at least for the narrowest nanotubes, when the interaction between water molecules and carbon atoms is relevant.	en
dc.format.mimetype	application/pdf	pt_BR
dc.language.iso	eng	pt_BR
dc.relation.ispartof	The journal of chemical physics. New York. Vol. 152, no. 2 (Jan. 2020), 024708, 7 p.	pt_BR
dc.rights	Open Access	en
dc.subject	Nanotubos de carbono	pt_BR
dc.subject	Água	pt_BR
dc.subject	Dinâmica molecular	pt_BR
dc.title	Water diffusion in rough carbon nanotubes	pt_BR
dc.type	Artigo de periódico	pt_BR
dc.identifier.nrb	001122101	pt_BR
dc.type.origin	Estrangeiro	pt_BR

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