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Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation
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  • Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation
  • Structural Arrangement of Water Molecules around Highly Charged Nanoparticles: Molecular Dynamics Simulation
저자명
Kim. Eunae,Yeom. Min Sun
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2014년|35권 5호|pp.1501-1505 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

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.