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Abstract:

Molecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a bulk-like reservoir. Two types of pores, with diameters intermediate between 20 and 37.5 , were investigated: The first one corresponded to hydrophobic cavities, in which the prevailing wall-solution interactions were of the Lennard-Jones type. In addition, we also examined the behavior of solutions trapped within hydrophilic cavities, in which a set of unsaturated O-sites at the wall were transformed in polar silanol Si-OH groups. In all cases, the overall concentrations of the trapped electrolytes exhibited important reductions that, in the case of the narrowest pores, attained 50 of the bulk value. Local concentrations within the pores also showed important fluctuations. In hydrophobic cavities, the close vicinity of the pore wall was coated exclusively by the solvent, whereas in hydrophilic pores, selective adsorption of Na ions was also observed. Mass and charge transport were also investigated. Individual diffusion coefficients did not present large modifications from what is perceived in the bulk; contrasting, the electrical conductivity exhibited important reductions. The qualitative differences are rationalized in terms of simple geometrical considerations. © 2011 American Institute of Physics.

Registro:

Documento: Artículo
Título:Aqueous electrolytes confined within functionalized silica nanopores
Autor:Videla, P.E.; Sala, J.; Mart, J.; Gurdia, E.; Laria, D.
Filiación:Departamento de Qumica Inorgnica Analtica y Qumica-Fsica e INQUIMAe, Universidad de Buenos Aires, Ciudad Universitaria, Pabelln II, 1428 Buenos Aires, Argentina
Departament de Fsica i Enginyeria Nuclear, Universitat Politcnica de Catalunya-Barcelona Tech, B4-B5 Campus Nord, 08034 Barcelona, Spain
Departamento de Fsica de la Materia Condensada, Comisin Nacional de Energa Atmica, Avenida Libertador 8250, 1429 Buenos Aires, Argentina
Palabras clave:Aqueous electrolyte; Behavior of solutions; Bulk value; Bulk-like; Diffusion Coefficients; Dynamical characteristics; Electrical conductivity; Functionalized silica; Geometrical considerations; Hydrophilic pores; Hydrophobic cavities; Lennard-Jones type; Molecular dynamics simulations; NaCl aqueous solution; Pore wall; Qualitative differences; Selective adsorption; Silanols; Adsorption; Electric conductivity; Electrolytes; Hydrophilicity; Hydrophobicity; Molecular dynamics; Silica; Sodium chloride; Walls (structural partitions); Nanopores; electrolyte; silicon dioxide; sodium chloride; water; article; chemical phenomena; chemistry; molecular dynamics; nanopore; Electrolytes; Hydrophobic and Hydrophilic Interactions; Molecular Dynamics Simulation; Nanopores; Silicon Dioxide; Sodium Chloride; Water
Año:2011
Volumen:135
Número:10
DOI: http://dx.doi.org/10.1063/1.3632050
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:silicon dioxide, 10279-57-9, 14464-46-1, 14808-60-7, 15468-32-3, 60676-86-0, 7631-86-9; sodium chloride, 7647-14-5; water, 7732-18-5; Electrolytes; Silicon Dioxide, 7631-86-9; Sodium Chloride, 7647-14-5; Water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v135_n10_p_Videla

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Citas:

---------- APA ----------
Videla, P.E., Sala, J., Mart, J., Gurdia, E. & Laria, D. (2011) . Aqueous electrolytes confined within functionalized silica nanopores. Journal of Chemical Physics, 135(10).
http://dx.doi.org/10.1063/1.3632050
---------- CHICAGO ----------
Videla, P.E., Sala, J., Mart, J., Gurdia, E., Laria, D. "Aqueous electrolytes confined within functionalized silica nanopores" . Journal of Chemical Physics 135, no. 10 (2011).
http://dx.doi.org/10.1063/1.3632050
---------- MLA ----------
Videla, P.E., Sala, J., Mart, J., Gurdia, E., Laria, D. "Aqueous electrolytes confined within functionalized silica nanopores" . Journal of Chemical Physics, vol. 135, no. 10, 2011.
http://dx.doi.org/10.1063/1.3632050
---------- VANCOUVER ----------
Videla, P.E., Sala, J., Mart, J., Gurdia, E., Laria, D. Aqueous electrolytes confined within functionalized silica nanopores. J Chem Phys. 2011;135(10).
http://dx.doi.org/10.1063/1.3632050