Dynamic interactions of negatively charged gold nanoparticles (AuNPs) in aqueous environments with different ionic compositions

• Published in: Journal of molecular liquids Vol. 413; p. 126021
• Main Authors: Coelho, Esequias, Xavier, Douglas, Almeida, Agnaldo, Colherinhas, Guilherme
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2024
• Subjects: Gold nanoparticle; H-bond; H-bond lifetime; Ionic interaction; Molecular dynamics; Molecular dynamics; H-bond lifetime; Ionic interaction; H-bond; Gold nanoparticle
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2024.126021

[Display omitted] •Divalent ions (Mg2+, Ca2+) attract gold nanoparticles more strongly than monovalent ions (Na+, K+).•Magnesium ions interact with gold nanoparticles about six times more intensely than sodium ions.•Ion concentration and interactions significantly affect ion mobility and hydration. This study provides a comprehensive analysis of the interactions between negatively charged gold nanoparticles (Au)144(SRCOO1−)60 and both divalent (Mg2+, Ca2+) and monovalent (Na+, K+) ions in aqueous solution, employing molecular dynamics simulations. The investigation focuses on elucidating the energetics, hydrogen bond patterns and radial distribution of ions surrounding gold nanoparticles. Our results reveal distinct differences in the Coulombic and van der Waals energies between gold nanoparticles and ions, as well as between gold nanoparticles and water, which exert influence on hydrogen bond patterns and lifetimes, as even as ion and water mobility. These findings have important implications for potential applications in nanotechnology and materials science. This research contributes to a deeper understanding of ion-nanoparticle interactions and provides valuable insights for the design and development of new nanomaterials with properties and functionalities.