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  • Rama, PrasadGothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology (författare)

The influence of silica nanoparticle geometry on the interfacial interactions of organic molecules: a molecular dynamics study

  • Artikel/kapitelEngelska2022

Förlag, utgivningsår, omfång ...

  • 2022
  • Royal Society of Chemistry (RSC),2022

Nummerbeteckningar

  • LIBRIS-ID:oai:gup.ub.gu.se/313378
  • https://gup.ub.gu.se/publication/313378URI
  • https://doi.org/10.1039/d1cp04315cDOI

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  • Språk:engelska

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  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • The role of nanoparticle shape in the interaction and adsorption of organic molecules on the particle surface is an unexplored area. On the other hand, such knowledge is not only vital for a basic understanding of organic molecule interaction with nanoparticle surfaces but also essential for evaluating the cellular uptake of nanoparticles for living organisms. The current study investigates the role of silica nanoparticle shape in the interactions of phthalic acid organic molecules by using molecular dynamics simulations. Silica nanoparticles of two different geometries namely spheroid and cuboid with varying charge densities along with protonated and deprotonated phthalic acid molecules are studied. The adsorption characteristics of phthalic acid molecules on these nanoparticles have been analysed under different aquatic environments. The interactions of phthalic acid molecules, water molecules and ions were found to be different for spheroid and cubic shaped particles at pH values of 2-3, 7 and 9-10. The interaction of phthalic acid molecules with cubical silica nanoparticles is enhanced compared to the spherical shape particles. Such an enhanced interaction was seen when the silica surface is neutral, pH 2-3 and when the silica surface is charged at pH 7 and pH 9-10 in the presence of 0.5 M NaCl electrolyte. The cuboid-shaped silica also exhibited more hydrophilicity and less negative surface potential compared to spheroid shaped particles at pH 9-10. This is due to the enhanced condensation of Na+ counter-ions at the cuboid nanoparticle solution interface as to the interface of spheroid particles, which is well in agreement with Manning's theory of counter-ion condensation. Simulation results presented in this study indicate that the shape of the silica nanoparticle has significant influence on the interaction of water molecules, counter-ions and organic molecules which consequently determine the adsorption behaviour of organic molecules on the nanoparticle surface.

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Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Abbas, Zareen,1962Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology(Swepub:gu)xabbza (författare)
  • Göteborgs universitetInstitutionen för kemi och molekylärbiologi (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:Physical Chemistry Chemical Physics: Royal Society of Chemistry (RSC)24, s. 3713-37211463-90761463-9084

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Av författaren/redakt...
Rama, Prasad
Abbas, Zareen, 1 ...
Om ämnet
NATURVETENSKAP
NATURVETENSKAP
och Kemi
och Fysikalisk kemi
Artiklar i publikationen
Physical Chemist ...
Av lärosätet
Göteborgs universitet

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