|Budget Amount *help
¥3,200,000 (Direct Cost : ¥3,200,000)
Fiscal Year 1999 : ¥1,200,000 (Direct Cost : ¥1,200,000)
Fiscal Year 1998 : ¥2,000,000 (Direct Cost : ¥2,000,000)
We have investigated total energy, electron density distribution, their changes with structure by means of ab initio molecular orbital methods (DV-X α method, Gaussian 98, etc. for inorganic molecular system, such as N2, O2, H2O, and NH3, clusters from crystals of oxides and hydroxides, such as [H4SiO4], [H6Si2O7] etc. And also, We have analyzed interatomic interactions in terms of 2-body and multi-body type functions using the information obtained from above investigations.
After those investigations and analyses, we have developed the formalism of 2-body and 3-body interactions, and determined their parameters, and also developed the program codes for the interatomic interactions.
We also developed the parameters, algorithms, and computer codes of the charge equilibration method as the more generalized multi-body potential model.
We have performed molecular dynamics calculations using the models and computer codes developed above for some rock forming minerals, mineral-water and aqueous solutions, etc. for a variety of temperature and pressure. As the results, we obtained better reproducibility of structural and physical properties compared with conventional models, and conformed the applicability of our methods for the prediction of structural and physical properties of a variety of materials in the earth and planets.