Interface tension of silica hydroxylated nanoparticle with brine: a combined experimental and molecular dynamics study

The Journal of Chemical Physics
Lucas S de LaraCaetano R Miranda

Abstract

We have used molecular dynamics simulations to calculate the interfacial tension of hydroxylated SiO(2) nanoparticles under different temperatures and solutions (helium and brine with monovalent and divalent salts). In order to benchmark the atomistic model, quartz SiO(2) interfacial tension was measured based on inverse gas chromatography under He atmosphere. The experimental interfacial tension values for quartz were found between 0.512 and 0.617 N/m. Our calculated results for the interfacial tension of silica nanoparticles within helium atmosphere was 0.676 N/m, which is higher than the value found for the system containing He∕α-quartz (0.478 N/m), but it is similar to the one found for amorphous silica surface. We have also studied the interfacial tension of the nanoparticles in electrolyte aqueous solution for different types and salts concentrations (NaCl, CaCl(2), and MgCl(2)). Our calculations indicate that adsorption properties and salt solutions greatly influence the interfacial tension in an order of CaCl(2) > MgCl(2) > NaCl. This effect is due to the difference in distribution of ions in solution, which modifies the hydration and electrostatic potential of those ions near the nanoparticle.

References

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Citations

Jun 21, 2016·Scientific Reports·James Moraes de Almeida, Caetano Rodrigues Miranda
Jul 22, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Lucas S de LaraCaetano R Miranda
Dec 12, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Heng Fan, Alberto Striolo
Oct 4, 2013·The Journal of Physical Chemistry. B·Xuan-Cuong LuuAlberto Striolo

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Methods Mentioned

BETA
forces measurements

Software Mentioned

CHARMM
Lammps

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