Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation

E Kim and MS Yeom, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35, 1501-1505 (2014).

DOI: 10.5012/bkcs.2014.35.5.1501

Molecular dynamics simulations were performed to understand the structural arrangement of water molecules around highly charged nanoparticles under aqueous conditions. The effect of two highly charged nanoparticles on the solvation charge asymmetry has been examined. We calculated the radial distribution functions of the components of water molecules around nanoparticles which have four charge types at two different salt concentrations. Even though the distributions of water molecules surrounding a sodium ion and a chloride ion are hardly affected by the charges of nanoparticles and the salt concentrations, those around highly charged nanoparticles are strongly influenced by the charges of nanoparticles, but hardly by the charges of nanoparticles and salt concentrations. We find that the distributions of hydrogen atoms in water molecules around one highly charged nanoparticle are dependent on the magnitude of the nanoparticle charge.

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