Structural properties of the pure water and halogen solutions at high temperatures and pressures are studied by using the molecular dynamics simulations and quantum molecular simulations. The related characters are ca...Structural properties of the pure water and halogen solutions at high temperatures and pressures are studied by using the molecular dynamics simulations and quantum molecular simulations. The related characters are calculated as functions of temperature and pressure. The results show that the hydrogen bonded networks become looser as temperature increases,with the collapse of the traditional tetrahedral structure. It is similar to the concentration-dependent collapse in the Na Cl solutions. However, adding other halogen elements has no further effects on the already weakly bonded water molecules.At the phase changing points, the process of hydration is evident for the bigger ions, so that the bigger the ion is, the smaller a cluster is formed.展开更多
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11025524 and 11161130520)the National Basic Research Program of China(Grant No.2010CB832903)the European Commission’s 7th Framework Programme(FP7-PEOPLE-2010-IRSES)(Grant No.269131)
文摘Structural properties of the pure water and halogen solutions at high temperatures and pressures are studied by using the molecular dynamics simulations and quantum molecular simulations. The related characters are calculated as functions of temperature and pressure. The results show that the hydrogen bonded networks become looser as temperature increases,with the collapse of the traditional tetrahedral structure. It is similar to the concentration-dependent collapse in the Na Cl solutions. However, adding other halogen elements has no further effects on the already weakly bonded water molecules.At the phase changing points, the process of hydration is evident for the bigger ions, so that the bigger the ion is, the smaller a cluster is formed.
