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Interface tension of silica hydroxylated nanoparticle with brine: A combined experimental and molecular dynamics study
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10.1063/1.4705525
/content/aip/journal/jcp/136/16/10.1063/1.4705525
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/16/10.1063/1.4705525

Figures

Image of FIG. 1.
FIG. 1.

(a) Density and (b) interfacial tension profiles for hydroxilated silica nanoparticle in He atmosphere; (c) and (d) snapshots from the molecular dynamics simulation for SiO2 nanoparticle (model 3 nm-A) and a-quartz [100] hydroxilated surface interfaced with He, respectively.

Image of FIG. 2.
FIG. 2.

(a) Density profile along a radius located in the center of mass of SiO2 hydroxilated nanoparticle (3 nm-A), (3 nm-D), and (3 nm-E) at 300 K, 1 atm to NaCl, CaCl2, and MgCl2 concentration, all to 0.50%. We observed a concentration of ions near the surface of the nanoparticle. (b) Interfacial tension profile along a radius located in the center of mass of SiO2 hydroxilated nanoparticle (3 nm-A) at 300 K, 1 atm, and 0.50% NaCl, CaCl2, and MgCl2 concentration.

Image of FIG. 3.
FIG. 3.

Temperature effect on the interfacial tension between SiO2 bare nanoparticle (3 nm-A model) with brine at 1 atm and different NaCl concentrations and temperatures.

Image of FIG. 4.
FIG. 4.

Nanoparticle model effect on the interfacial tension between SiO2 bare nanoparticles models for the same hydroxilated groups (87% of OH and 17% (OH)2) at 1 atm for different salt concentration and temperature.

Image of FIG. 5.
FIG. 5.

Temperature and salt valence effect on the interfacial tension between SiO2 bare nanoparticle (3 nm-A model).

Image of FIG. 6.
FIG. 6.

Nanoparticle model effect on the interfacial tension between SiO2 bare nanoparticles models for the different hydroxilated group functionalization at 1 atm and 300 K for different salt concentration. See text for explanation. Symbols: circle - NaCl; square - CaCl2; diamond - MgCl2.

Tables

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Table I.

Summary of the simulation details.

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/content/aip/journal/jcp/136/16/10.1063/1.4705525
2012-04-30
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interface tension of silica hydroxylated nanoparticle with brine: A combined experimental and molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/16/10.1063/1.4705525
10.1063/1.4705525
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