A Fundamental Study on the Molecular Design of Inorganic Materials

无机材料分子设计的基础研究

• 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
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-63470059/
• 关键词: Inoganic materials; Molecular design; Computer; Computer graphics; Simulation; Molecular dynamics; Zeolites; Superconductor films; コンピュータ; コンピュータ・グラフィックス; シミュレーション

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.

为了开发无机材料的计算机辅助分子设计系统，我们进行了以下研究工作： 1．无机材料结构数据库的构建 建立了各种无机材料的结构数据库，包括（i）沸石晶体，如NaY、NaM、NaA、ZSM-5、ZSM-11、Fe-硅酸盐和V-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 T 超导氧化物，如 La_2Cuo_4 和 Ba_2YCu_3O_<7-x> 材料结构可视化所需的参数也已确定并存储在系统中。2 。无机材料的分子动力学 (MD) 计算 对二氧化硅玻璃、硼酸盐玻璃、ZSM-5 沸石和 ZSM-11 沸石进行 MD 计算。还对原子间势函数进行了优化，开发了高效的程序。 3．验证数据库可靠性的实验工作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，以及（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适用于 .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。

项目成果

宮本明(分担執筆): "「新材料開発とコンピュ-タ-ケミストリ-」(分担テ-マ:無機機能材料)" 化学工業日報社, 230 (1989)

Akira Miyamoto（合著者）：“‘新材料和计算机化学的发展’（合着主题：无机功能材料）” Kagaku Kogyo Nipposha，230（1989）

N.Soga: "Ionic Conduction of Oxyfluoride Glass Prepared by Rapid Quenching Methed" MRS Int'l Mtg.on Adv.Mater.535-543 (1989)

N.Soga：“快速淬火法制备的氟氧化物玻璃的离子传导”MRS Intl Mtg.on Adv.Mater.535-543 (1989)

A.Miyamoto: "Acid-Base Cooperative Catalysis in the Side-Chain Alkylation of Toluene with Methanol as Visualized by the Computer Graphics" Proc.Interm.Symp.Acid-Base Catal.497-504 (1989)

A.Miyamoto：“通过计算机图形可视化甲苯与甲醇侧链烷基化中的酸碱协同催化”Proc.Interm.Symp.Acid-Base Catal.497-504 (1989)

A.Miyamoto: "A Computer Graphic Investigation on the Epitaxial Growth of Ba_2YCu_3O_<7-x> Superconductor Films" J.Surf.Sci.Soc.Jpn. 10. 481-487 (1989)

A.Miyamoto：“Ba_2YCu_3O_<7-x> 超导薄膜外延生长的计算机图形研究”J.Surf.Sci.Soc.Jpn。

宮本明(分担執筆): "「計算機化学工学」(分担テ-マ:計算機による物質の設計),(印刷中)" オ-ム社, (1990)

Akira Miyamoto（贡献者）：“‘计算机化学工程’（合着主题：计算机辅助材料设计），（正在印刷中）”Ohmsha，（1990）