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dc.contributor.author
Mutisya, Sylvia M.
dc.contributor.author
Kirch, Alexsandro
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De Almeida, James M.
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Sanchez, Veronica Muriel
dc.contributor.author
Miranda, Caetano R.
dc.date.available
2018-09-11T18:19:26Z
dc.date.issued
2017-03
dc.identifier.citation
Mutisya, Sylvia M.; Kirch, Alexsandro; De Almeida, James M.; Sanchez, Veronica Muriel; Miranda, Caetano R.; Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis; American Chemical Society; Journal of Physical Chemistry C; 121; 12; 3-2017; 6674-6684
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/59136
dc.description.abstract
We study water confined in calcite (104) slit pores from 6 to 1 nm by molecular dynamics. By determining NMR parameters combined with hydrogen bond network analysis, we provide an important contribution to the understanding of the dynamics of water confined. The water dynamics was found uncorrelated upon confinement within calcite, with the translational dynamics highly dependent on the local density variations and the rotational dynamics varying with local hydrogen bond connectivity. A water layered structuring is observed, and the layer by layer analysis reveals that translational dynamics are the main contribution to spin relaxation of near surface water molecules. The T2 relaxation time for water molecules directly hydrogen bonded to the surface is short and pore size independent; however, a bulk-like spin relaxation is observed at the center of pores larger than 3 nm. The hydrogen bond network of confined water has a more continuous path topology that results in the slightly longer rotational correlation time for water located up to 2 nm from the surface. Moreover, the number of tetrahedral geometric patterns which are associated with bulk water is reduced upon confinement. The confinement effects are enhanced mainly in the 1 nm pore due to overlap of surface effects.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Calcite
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Water
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Molecular Dynamics
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Nmr
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Otras Ciencias Físicas
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-09-11T14:45:14Z
dc.journal.volume
121
dc.journal.number
12
dc.journal.pagination
6674-6684
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Mutisya, Sylvia M.. Universidade Federal do ABC; Brasil
dc.description.fil
Fil: Kirch, Alexsandro. Universidade de Sao Paulo; Brasil
dc.description.fil
Fil: De Almeida, James M.. Universidade Federal do ABC; Brasil
dc.description.fil
Fil: Sanchez, Veronica Muriel. Universidade Federal do ABC; Brasil. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Miranda, Caetano R.. Universidade de Sao Paulo; Brasil
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.6b12412
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.6b12412
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