Publication: Colloidal silica, Molecular dynamics simulation of nanocolloidal part IV

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Title Colloidal silica, Molecular dynamics simulation of nanocolloidal part IV
Authors/Editors* S. Jenkins and S.R. Kirk, M. Persson and J. Carlen Editor Michel Mareschal
Where published* Conference on Computational Physics Brussels, September 5-8
How published* Proceedings
Year* 2007
Publisher Vrije University Brussels
Keywords Silica colloid, molecular dynamics, potential of mean force, water ordering
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution (3.2 nm in diameter) and four different background electrolyte concentrations, to extract the potential of mean force acting between the pair of silica nanoparticles. The nature of the interaction of the counterions with charged silica surface sites (deprotonated silanols) were investigated in terms of quantifying the effects of the number of water molecules separately inside the each of the pair of nanoparticles. Direct evidence of the solvation forces is presented in terms of changes of the water ordering at the surfaces of single and pairs of nanoparticles. A physical explanation for trends in the number of water molecules entering a pair of nanoparticles are attributed to differences in the calculated dipole moment. A direct correlation was found between impermeability (related to the silica surface 'hairiness') and the disruption of water ordering.
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