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- Jenkins, Samantha,1967-Högskolan Väst,Avd för datavetenskap och informatik (author)
The role of hydrogen bonding in nanocolloidal amorphous silica particles in electrolyte solutions
- Article/chapterEnglish2009
Publisher, publication year, extent ...
- Elsevier BV,2009
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:hv-1779
- https://urn.kb.se/resolve?urn=urn:nbn:se:hv:diva-1779URI
- https://doi.org/10.1016/j.jcis.2009.07.069DOI
- https://gup.ub.gu.se/publication/99068URI
Supplementary language notes
- Language:English
- Summary in:English
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Notes
- Explicit solvent (water) molecular dynamics simulations were undertaken containing three pairs of amorphous silica nanoparticles, having diameters of 2.0nm, 2.4nm and 2.8nm, respectively. Mean forces acting between the silica nanoparticles were calculated in a background electrolyte, i.e., NaCl at four different concentrations. Dependence of the inter-particle potential of mean force on the center of mass separation, silicon to sodium ratio (Si:Na(+)), background electrolyte concentration, number of hydrogen bonds directly linking pairs of silica nanoparticles and the density of charged surface sites, are calculated. The pH was indirectly accounted for via the ratio of silicon to sodium used in the simulations. The close relationship between the variation of the number of hydrogen bonds between the pairs of silica nanoparticles and the inter-particle potential of mean force indicates that the degree of inter-particle hydrogen bonding quantifies, for a given size of nanoparticle, the degree of nanoparticle 'stickiness'. Simulations also show that the number of hydrogen bonds between the charged surface (O(-)) sites and the surrounding water molecules increases with increase in charged sites, in agreement with the interaction behavior of silica nanoparticles usually seen in experiments.
Subject headings and genre
- NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
- NATURVETENSKAP Biologi Biokemi och molekylärbiologi hsv//swe
- NATURAL SCIENCES Biological Sciences Biochemistry and Molecular Biology hsv//eng
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
- Molecular dynamics
- Particle-mesh Ewald
- Silica nanoparticle
- Potential of mean force
- Hydrogen bonding
- Charged nanoparticles
- Physics
- Fysik
- Physics
- Fysik
- Molecular dynamics; Particle-mesh Ewald; Silica nanoparticle; Potential of mean force; Hydrogen bonding; Charged nanoparticles
Added entries (persons, corporate bodies, meetings, titles ...)
- Kirk, Steven R,1968- (author)
- Persson, MR&D Pulp and Paper, Eka Chemicals (Akzo Nobel) (author)
- Carlen, JR&D Pulp and Paper, Eka Chemicals (Akzo Nobel) (author)
- Abbas, ZGothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg, Department of Chemistry(Swepub:gu)xabbza (author)
- Högskolan VästAvd för datavetenskap och informatik (creator_code:org_t)
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- In:Journal of colloid and interface science: Elsevier BV1095-71030021-9797
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