Publication: Collodial silica; Molecular dynamics simulation of nanocolloidal part II

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Title	Collodial silica; Molecular dynamics simulation of nanocolloidal part II
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
Volume
Number
Pages
Publisher	Vrije University Brussels
Keywords	Silica, molecular dynamics, potential of mean force
Link	http://datavet.hv.se/personal/SK/research/taconet/papers/index.html
Abstract	Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution 3.2 nm in diameter nm and four different background electrolyte concentrations, to extract the mean force acting between the pair of silica nanoparticles. Dependences of the interparticle forces with particle separation and the background electrolyte concentration were demonstrated. The nature of the interaction of the counterions with charged silica surface sites (deprotonated silanols) was investigated. Direct evidence water ordering at the surface of a pair of nanoparticles is found. Further to this, the varying hydrophilic/hydrophobic nature of silica was indicated from a selection of the mean force-separation plots.