Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture t...Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Na Cl clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.展开更多
Busing potential function has been used for the computer simulation of ZnCl2 melts. The agreement between the calculated values of inter-ionicc distances and total internal energy with the experimental data are rather...Busing potential function has been used for the computer simulation of ZnCl2 melts. The agreement between the calculated values of inter-ionicc distances and total internal energy with the experimental data are rather good.展开更多
文摘Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Na Cl clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.
文摘Busing potential function has been used for the computer simulation of ZnCl2 melts. The agreement between the calculated values of inter-ionicc distances and total internal energy with the experimental data are rather good.
