A Fundamental Study on the Molecular Design of Inorganic Materials

为开发计算机辅助的无机材料分子设计系统，开展了以下研究工作。建立了各种无机材料的结构数据库，包括(I)NaY、NaM、NaA、ZSM-5、ZSM-11、Fe-硅酸盐、V-硅酸盐等沸石晶体，(Ii)V_2O_5、SiO_2、TiO_2、SrTiO_3、MgO、ZrO_2等金属氧化物晶体，(Iii)Au、铂、Pd、铜、银等金属晶体，以及(Iv)La_2CuO_4、Ba2YCuO_3O_1等高温超导氧化物；还确定了材料结构可视化所需的7-x&gt；参数，并将其存储在系统中。对硅酸盐玻璃、硼酸盐玻璃、ZSM-5沸石和ZSM-11沸石进行了分子动力学(MD)计算。优化了原子间相互作用势函数，并编制了高效的程序。获得了(1)各种芳香烃和氯氟烃的吸附，以及(Ii)沸石、金属硅酸盐和玻璃的电学和光学性质的实验数据。对无机材料分子设计的实例研究表明，本系统可用于设计.0(I)载体上的外延氧化膜和(Ii)具有高效催化性能的金属硅酸盐。

The following research works were made to develop a computer-assisted molecular design system for the inorganic materials.1. Construction of database for the structure of inorganic materials The structure database was made for various inorganic materials including (i) zeolite crystals such as NaY, NaM, NaA, ZSM-5, ZSM-11, Fe- silicate, and V-silicate, (ii) metal oxide crystals such as V_2O_5, Sio_2,Tio_2, SrTio_3, MgO, and ZrO_2,(iii) metal crystals such as Au,Pt,Pd, Cu, and Ag, and (iv)high-T, superconductor oxides such as La_2Cuo_4 and Ba_2YCu_3O_<7-x> Parameters necessary for the visualization of the material structure were also determined and stored in the system.2. Molecular dynamics (MD) calculations for inorganic materials MD calculations were made for silica-glass, borate-glass, ZSM-5 zeolite, and ZSM-11 zeolites. Interatomic potential functions were also optimised, and an efficient program was developed.3. Experimental works to confirm the soundness of the database Experimental data were obtained for (1) the adsorption of various aromatic hydrocarbons and chlorofluorocarbons, and (ii) electrical and optical properties of zeolites, metallosilicates, and glasses.4. Case studies for the molecular design of inorganic materials The applicability of the present system was shown for the desion of .0 (i) the epitaxial oxide film on support, and (ii) metallosilicates having highly efficient catalytic performances.