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.
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