Aqueous electrolytes confined within functionalized silica nanopores
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...
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todo:paper_00219606_v135_n10_p_Videla2023-10-03T14:24:22Z Aqueous electrolytes confined within functionalized silica nanopores Videla, P.E. Sala, J. Mart, J. Gurdia, E. Laria, D. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Videla |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Videla, P.E. Sala, J. Mart, J. Gurdia, E. Laria, D. Aqueous electrolytes confined within functionalized silica nanopores |
| topic_facet |
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 |
| description |
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. |
| format |
JOUR |
| author |
Videla, P.E. Sala, J. Mart, J. Gurdia, E. Laria, D. |
| author_facet |
Videla, P.E. Sala, J. Mart, J. Gurdia, E. Laria, D. |
| author_sort |
Videla, P.E. |
| title |
Aqueous electrolytes confined within functionalized silica nanopores |
| title_short |
Aqueous electrolytes confined within functionalized silica nanopores |
| title_full |
Aqueous electrolytes confined within functionalized silica nanopores |
| title_fullStr |
Aqueous electrolytes confined within functionalized silica nanopores |
| title_full_unstemmed |
Aqueous electrolytes confined within functionalized silica nanopores |
| title_sort |
aqueous electrolytes confined within functionalized silica nanopores |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Videla |
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