A Fundamental Study on the Molecular Design of Inorganic Materials

为开发无机材料的计算机辅助分子设计系统，进行了以下研究工作。无机材料结构数据库的建立：建立了各种无机材料的结构数据库，包括(1)NaY、NaM、NaA、ZSM-5、ZSM-11、硅酸铁、硅酸铁等沸石晶体，(2)V_2O_5、Sio_2、Tio_2、SrTio_3、MgO、ZrO_2等金属氧化物晶体，(3)Au、Pt、Pd、Cu、Ag等金属晶体，(4)高t。La_2Cuo_4和Ba_2YCu_3O_<7-x>等超导体氧化物也被确定并存储在该系统中。无机材料的分子动力学（MD）计算分别对硅玻璃、硼酸玻璃、ZSM-5沸石和ZSM-11沸石进行了分子动力学计算。对原子间势函数进行了优化，编制了高效的程序。获得了以下方面的实验数据：(1)各种芳香烃和氯氟烃的吸附，（ii）沸石、金属硅酸盐和玻璃的电学和光学性质。以无机材料分子设计为例，说明了该系统在无机材料分子设计中的适用性。(i)载体上的外延氧化膜，（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.