权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

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.

本论文的主要研究工作是：1.建立无机材料的计算机辅助分子设计系统.无机材料结构数据库的构建对于各种无机材料，包括（i）沸石晶体如NaY、NaM、NaA、ZSM-5、ZSM-11、铁硅酸盐和钒硅酸盐，（ii）金属氧化物晶体如V_2O_5、SiO_2、TiO_2、SrTiO_3、MgO和ZrO_2，（iii）金属晶体如Au、Pt、Pd、Cu和Ag，以及（iv）高温超导氧化物，如La_2CuO_4和Ba_2YCu_3O_3，<7-x>还确定了材料结构可视化所需的参数并存储在系统中。2.无机材料的分子动力学（MD）计算对硅玻璃、硼酸盐玻璃、ZSM-5沸石和ZSM-11沸石进行MD计算。对原子间相互作用势函数进行了优化，并编制了高效的程序.实验工作，以确认数据库的合理性实验数据获得（1）各种芳烃和氯氟烃的吸附，和（ii）沸石，金属硅酸盐和玻璃的电学和光学性质。4.无机材料分子设计的案例研究本系统的适用性被证明是用于（i）载体上的外延氧化物膜和（ii）具有高效催化性能的金属硅酸盐的设计。