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On the effects of induced polarizability at the water-graphene interface <i>via</i> classical charge-on-spring models
Indexado
WoS WOS:000769623700001
Scopus SCOPUS_ID:85127568786
DOI 10.1039/D1CP05573A
Año 2022
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



Molecular models of the water-graphene interaction are essential to describe graphene in condensed phases. Different challenges are associated with the generation of these models, in particular pi-pi and dispersion interactions; thus quantum and classical models have been developed and due to the numerical efficiency of the latter, they have been extensively employed. In this work, we have systematically studied, via molecular dynamics, two polarizable graphene models, denominated CCCP and CCCPD, employing the charge-on-spring model of the GROMOS forcefield, both being compatible with the polarizable water models COS/G2 and COS/D2, respectively. These models were compared with non-polarizable graphene and SPC water models. We focused the study on the water-graphene interface in two distinct systems and under the influence of an electric field: one composed of graphene immersed in water and the other composed of graphene with a water droplet above it. In the former, the orientation of water close to the graphene layer is affected by polarizable graphene in comparison to non-polarizable graphene. This effect is emphasised when an electric field is applied. In the latter, carbon polarizability reduced water contact angles, but graphene retained its hydrophobicity and the computed angles are within the experimental data. Given the significant extra computational cost, the use of polarizable models instead of the traditional fixed-charged approach for the graphene-water interaction may be justified when polarizability effects are relevant, for example, when applying relatively strong fields or in very anisotropic systems, such as the vacuum-bulk interface, as these models are more responsive to such conditions.

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Disciplinas de Investigación



WOS
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Scopus
Sin Disciplinas
SciELO
Sin Disciplinas

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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

Colaboración Institucional



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Autores - Afiliación



Ord. Autor Género Institución - País
1 Escalona, Y. - Univ Nat Resources & Life Sci - Austria
Universitat fur Bodenkultur Wien - Austria
2 Espinoza, Nicolas Hombre Universidad de Valparaíso - Chile
3 Barria-Urenda, Mateo Hombre Universidad de Valparaíso - Chile
4 Oostenbrink, Chris Hombre Univ Nat Resources & Life Sci - Austria
Universitat fur Bodenkultur Wien - Austria
5 GARATE-CHATEAU, JOSE ANTONIO Hombre Universidad de Valparaíso - Chile

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Financiamiento



Fuente
FONDECYT
Fondo Nacional de Desarrollo Científico y Tecnológico
Centro Interdisciplinario de Neurociencia de Valparaiso
ANID-Millennium Science Initiative Program
CONICYT-PFCHA/DOCTORADO BECAS NACIONAL/2020
Millennium Nucleus in NanoBioPhysics

Muestra la fuente de financiamiento declarada en la publicación.

Agradecimientos



Agradecimiento
FONDECYT grant 1180987. CONICYT-PFCHA/DOCTORADO BECAS NACIONAL/2020-21201020 (to M. B. U.). The Centro Interdisciplinario de Neurociencia de Valparaiso (CINV) and The Millennium Nucleus in NanoBioPhysics (NNBP) are funded by ANID-Millennium Science Initiative Program-, projects IACE210014 and NCN2021_021. Access to the supercomputing infrastructure of the National Laboratory for High-Performance Computing was provided through Grant ECM-03 (Powered@NLHPC).
FONDECYT grant 1180987. CONICYT-PFCHA/DOCTORADO BECAS NACIONAL/2020-21201020 (to M. B. U.). The Centro Interdisciplinario de Neurociencia de Valparaiso (CINV) and The Millennium Nucleus in NanoBioPhysics (NNBP) are funded by ANID-Millennium Science Initiative Program-, projects IACE210014 and NCN2021_021. Access to the supercomputing infrastructure of the National Laboratory for High-Performance Computing was provided through Grant ECM-03 (Powered@NLHPC).

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