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The role of hydroge...
The role of hydrogen bonding in nanocolloidal amorphous silica particles in electrolyte solutions
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- Jenkins, Samantha, 1967- (författare)
- Högskolan Väst,Avd för datavetenskap och informatik
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Kirk, Steven R, 1968- (författare)
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- Persson, M (författare)
- R&D Pulp and Paper, Eka Chemicals (Akzo Nobel)
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- Carlen, J (författare)
- R&D Pulp and Paper, Eka Chemicals (Akzo Nobel)
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- Abbas, Z (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg, Department of Chemistry
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(creator_code:org_t)
- Elsevier BV, 2009
- 2009
- Engelska.
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Ingår i: Journal of colloid and interface science. - : Elsevier BV. - 1095-7103 .- 0021-9797.
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://gup.ub.gu.se...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- 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)
Nyckelord
- 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
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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