Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.016 seconds
AbstractAbstract
[en] It is in 1970's that computer simulation has succeeded in the investigation on molten salts, and it has been developed remarkably in these several years. It includes two methods, i.e. Monte Carlo method (MC method) and Molecular Dynamics method (MD method). The MD method can collect more informations, but has the shortcoming of considerable temperature and pressure changes affected largely by small number of particles as the objective of calculation, in case of molten salts. Here, the history of computer simulation on molten salts is described simply, and next, the two-body potentials, because the computer simulation may be the method to determine the properties under pressure, volume and temperature specified by giving a two-body potential. The two-body potentials used in MC and MD methods are as follows: simple idealized potentials, Pauling potentials, Fumi-Tosi potentials, potentials by Michielsen and others, and shell model potentials. The report further describes on Coulomb potential calculation. Of the properties obtained by the simulation, indiscriminate radial distribution function, speed of sound, mass effect in diffusion, study on the transition to glass state and others are explained here. At present, the alkali halides are dominant as the objective salts, though they are gradually extended to divalent metal ions or SiO2. Presently it seems that ideas are important points, how to determine what properties by the simulation. (Wakatsuki, Y.)
Primary Subject
Secondary Subject
Record Type
Journal Article
Journal
Nippon Kinzoku Gakkai Kaiho; v. 16(12); p. 843-850
Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue