Journal of Liaoning Petrochemical University
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A Molecular Dynamic Simulation Investigation of RDFs of Water
Wu Fangdi, Zheng Huidong, Liu Junshao, Zheng Ximing
Abstract880)      PDF (4225KB)(524)      
Radial distribution function (RDF) of water in different conditions was studied by MD simulation with SPC/E water model. The results of RDFs between water oxygens and oxygens ( gOO( r) ) ) indicate that the nearest distance of water molecule is 0.25 nm. The first and second peaks of ( gOO( r) ) are in 0.28 nm and 0.45 nm which are the positions of first and second "water hull" respectively. The results of RDFs between water oxygens and hydrogens( gOO( r) )  indicated that the main distances of hydrogen bonds of water molecules are 0.18 nm. RDFs between water hydrogens and hydrogens( gOO( r) ) depended on the changes of hydrogen bonds of water molecules and( gOO( r) ) .
2014, 34 (3): 8-13. DOI: 10.3696/j.issn.1672-6952.2014.03.003