شماره ركورد كنفرانس :
5041
عنوان مقاله :
Molecular dynamics simulation of ion effect on water structure
Author/Authors :
H. Ahadi School of Chemical Engineering - Faculty of Engineering - University of Tehran, Tehran, Iran , J. Karimi-Sabet Material and Nuclear Fuel Research School - Nuclear Science and Technology Research Institute, Tehran, Iran , M. Shariaty-Niassar School of Chemical Engineering - Faculty of Engineering - University of Tehran, Tehran, Iran , A. Dastbaz School of Chemical Engineering - Faculty of Engineering - University of Tehran, Tehran, Iran
كليدواژه :
Molecular dynamics simulation , water , hydrogen bond
عنوان كنفرانس :
The 10th International Chemical Engineering Congress & Exhibition (IChEC 2018)
چكيده فارسي :
فاقد چكيده فارسي
چكيده لاتين :
The effect of magnesium chloride on water structure has been investigated by molecular dynamics simulation method. It was found that the structure of water changed due to kosmotropic effect of ions and total hydrogen bonds were increased. Moreover, no ion-pair was observed in the system. Coordination number, hydrogen bond distribution, and radial distribution function analysis were performed in order to describe the structure of solution. The simulation revealed that six water molecules surrounds each magnesium ion which is caused by high partial charge density of Mg ion. It could be recognized that high energy barrier exist for separation of water molecules from Mg ion due to zero RDF curve between two first peaks
