A Fundamental Study on the Molecular Design of Inorganic Materials

无机材料分子设计的基础研究

基本信息

批准号：
63470059
负责人：
MIYAMOTO Akira
金额：
$ 4.48万
依托单位：
KYOTO UNIVERSITY
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (B)
财政年份：
1988
资助国家：
日本
起止时间：
1988 至 1989
项目状态：
已结题

项目摘要

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.

进行了以下研究工作，以开发针对无机材料的计算机辅助分子设计系统。1。为无机材料结构的数据库构建结构数据库是针对各种无机材料进行的，包括（i）沸石晶体，例如NAY，NAM，NAA，NAA，ZSM-5，ZSM-5，ZSM-11，Fe-硅酸盐，Fe-Silicate和V-Silicate和V-Silicate和V-Silicate，（II）金属氧化物，例如V_2O_5，SIO_2，sio_2，tio_2，tio_2，srtio_2，srtio_2，srtio and srt srt， Zro_2，（iii）金属晶体，例如Au，Pt，Pd，Cu和Ag，以及（IV）高-T，诸如LA_2CUO_4和BA_2YCU_3O_3O_ <7-XO_ <7-x>参数之类的超导氧化物，还确定了材料结构可视化所必需的参数。对无机材料计算的分子动力学（MD）计算是针对硅胶，玻璃玻璃，ZSM-5沸石和ZSM-11沸石进行的。还优化了原子间潜在功能，并开发了有效的程序3。获得了（1）各种芳族烃和氯氟化合物的吸附，以及（ii）沸石，金属硅酸盐和玻璃杯的电气和光学特性。4。无机材料分子设计的案例研究显示了本系统的适用性.0（i）支撑上的外延氧化物膜的脱离，以及（ii）具有高效的催化性能的金属溶性。