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dc.contributor.author
Kirch, Alexsandro
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Mutisya, Sylvia Mueni
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Sanchez, Veronica Muriel
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de Almeida, James Moraes
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Miranda, Caetano Rodrigues
dc.date.available
2019-11-11T19:08:27Z
dc.date.issued
2018-03
dc.identifier.citation
Kirch, Alexsandro; Mutisya, Sylvia Mueni; Sanchez, Veronica Muriel; de Almeida, James Moraes; Miranda, Caetano Rodrigues; Fresh Molecular Look at Calcite-Brine Nanoconfined Interfaces; American Chemical Society; Journal of Physical Chemistry C; 122; 11; 3-2018; 6117-6127
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/88523
dc.description.abstract
Calcite-fluid interface plays a central role in geochemical, synthetic, and biological crystal growth. The ionic nature of the calcite surface can modify the fluid-solid interaction and the fluid properties under spatial confinement and can also influence the adsorption of chemical species. We investigate the structure of the solvent and ions (Na, Cl, and Ca) at the calcite-aqueous solution interface under confinement and how such environment modifies the properties of water. To properly investigate the system, molecular dynamics simulations were employed to analyze the hydrogen bond network and to calculate NMR relaxation times. Here, we provide a new insight with additional atomistically detailed analysis by relating the topology of the hydrogen bond network with the dynamical properties in nanoconfinement interfaces. We have shown that the strong geometrical constraints and the presence of ions do influence the hydrogen bond network, resulting in more extended geodesic paths. Hydrogen bond branches connect low to high dynamics molecules across the pore and hence may explain the gluelike mechanical properties observed in the confinement environment. Moreover, we showed that the surface water observed at the calcite interface is characterized by slow transversal spin relaxation time (T2) and highly coordinated water molecules. The physical and electrostatic barrier emerged from the epitaxial ordering of water results in a particular ionic distribution, which can prevent the direct adsorption of a variety of chemical species. The implications of our results delineate important contributions to the current understanding of crystallization and biomineralization processes.
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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NMR
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fluid
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molecular dynamics
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Otras Ciencias Químicas
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Fresh Molecular Look at Calcite-Brine Nanoconfined Interfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-28T18:18:02Z
dc.journal.volume
122
dc.journal.number
11
dc.journal.pagination
6117-6127
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Kirch, Alexsandro. Universidade de Sao Paulo; Brasil
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Fil: Mutisya, Sylvia Mueni. Universidade Federal Do Abc; Brasil
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Fil: Sanchez, Veronica Muriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Parque Centenario. Centro de Simulación Computacional para Aplicaciones Tecnológicas; Argentina. Universidad Nacional de San Martín. Escuela de Ciencia y Tecnología; Argentina
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Fil: de Almeida, James Moraes. Universidade de Sao Paulo; Brasil
dc.description.fil
Fil: Miranda, Caetano Rodrigues. Universidade de Sao Paulo; Brasil
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpcc.7b12582
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.7b12582
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