Publication: Collodial silica; Molecular dynamics simulations part I

All || By Area || By Year

Title Collodial silica; Molecular dynamics simulations part I
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
Pages 190
Publisher Vrije University Brussels
Keywords Silica colloid, molecular dynamics, potential of mean force.
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution of 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. Dependences of the interparticle potential of mean forces with separation and the background electrolyte concentration were demonstrated. The form of a depletion well and a repulsive structural barrier stabilizer was observed and suggested as mechanism for the barrier to flocculating or coalescing of silica nanoparticles. An investigation of the hydrogen bonding was also undertaken.
Go to Computational Chemistry
Back to page 64 of list