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Aqueous electrolytes confined within functionalized silica nanopores

Author
Videla, P.; Marti, J.; Guardia, E.; Laria, D.; Sala, J.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2011-09-09
Volume
135
Number
10
First page
104503-1
Last page
104503-6
DOI
https://doi.org/10.1063/1.3632050 Open in new window
Repository
http://hdl.handle.net/2117/13597 Open in new window
URL
http://jcp.aip.org/resource/1/jcpsa6/v135/i10/p104503_s1 Open in new window
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 Å and 37.5 Å, 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 tr...
Citation
Videla, P. [et al.]. Aqueous electrolytes confined within functionalized silica nanopores. "Journal of chemical physics", 09 Setembre 2011, vol. 135, núm. 10, p. 104503-1-104503-6.
Keywords
Lennard-Jones potential, electrolytes, hydrophobicity, molecular dynamics method, nanoporous materials, silicon compounds, sodium compounds
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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