Theoretical and experimental study on the thermal stability of three dimensional zeolite framework

三维沸石骨架热稳定性的理论与实验研究

• 批准号: 04640729
• 负责人: SATO Mitsuo
• 金额: $ 1.34万
• 依托单位: Gunma University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (C)
• 财政年份: 1992
• 资助国家: 日本
• 起止时间: 1992 至 1994
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-04640729/
• 关键词: Zeolite; frameowrk; concentric cluster; Si, Al distribution; thermal stability; molecular dynamics; 分子動力学; Si,Al分布; ソーダライト; カンクリナイト; Si,Al分配; 安定性; クラスター; モデリング; コンピュータグラフィクス

Computer modelling of three dimensional zeolite frameworks and their thermal stability are invetigated.(1) In order to charcterize and construct various kinds of zeolite frameworks. the CCL (Concentric cluster) concept based onthe graph theory is applied. Sytematical derivation of three dimensional framework is shown.(2) Si and Al distributions on zeolite frameworks are realized by an introduction of substituted node matrix method. This also enables theoretical estimation of observed NMR spectrum and the investigation of validity of Dempsey's rule.(3) Thermal stability of zeolite frameworks can be tested by application of Molecular Dynamic simulation. According to it, the stability is not so effected on the framewrk topology, but on the Si/Al contents remarkably in the framework. The encapusulation of extra anions is effective for the promotion of framework stability.(4) In the computer simulation, the partial ionic model is more fitted on the real framework than the complete ionic model. More suitable potential models and parameters are needed for this kind of simulation.

研究了三维沸石骨架的计算机模拟及其热稳定性。(1)为了表征和构建各种沸石骨架。应用了基于图论的同心簇概念。给出了三维骨架的系统推导。(2)通过引入替代节点矩阵法实现了硅、铝在沸石骨架上的分布。这也使得对观测到的核磁共振谱进行理论估算和研究Dempsey规则的正确性成为可能。(3)应用分子动力学模拟可以测试沸石骨架的热稳定性。根据它，稳定性对骨架的拓扑结构影响不大，但对骨架中的Si/Al含量有显著的影响。在计算机模拟中，部分离子模型比完全离子模型更接近真实的骨架。这种模拟需要更合适的势能模型和参数。

项目成果

M.SATO,K.MAEDA,K.HIRASAWA: "Si,Al DISTRIBUTION IN ZEOLITE FRAMEOWRKS WIH SPECIALREFERENCE TO DEMPSEY'S RULE" PROC.INT.ZEOL.CONF.GSRMISCH.PARTEN.589-596 (1994)

M.SATO、K.MAEDA、K.HIRASAWA：“沸石框架中的 Si、Al 分布，特别参考登普西规则”ProC.INT.ZEOL.CONF.GSRMISCH.PARTEN.589-596 (1994)

M.Sato, K.Maeda, K.Hirasawa: "Si, Al distribution in zeolite frameworks with special reference to Dempsey's rule. Proceedings of 10th international zeolite conference" Garmisch-Partenkirchen. 589-596 (1994)

M.Sato、K.Maeda、K.Hirasawa：“沸石框架中的 Si、Al 分布，特别参考登普西规则。第十届国际沸石会议论文集”Garmisch-Partenkirchen。

M.Sato: "Topological and stereochemical characteristics of zeolite frameworks" Proceedings of the international symposium on zeolites and microporous crystals at Nagoya. 93-100 (1994)

M.Sato：“沸石框架的拓扑和立体化学特征”名古屋沸石和微孔晶体国际研讨会论文集。

M.SATO,K.MAEDA K.HIRASAWA: "Si,AL DISTRIBUTION IN ZEOLITE FRAME WORKS WITH SPECIAL REFERENCE TO DEMPSEY'S RULE" PROC.INI.EEDL.CONF.GARMISG.PARTENKIRCHEN. 589-596 (1994)

M.SATO,K.MAEDA K.HIRASAWA：“特别参考邓普西规则的沸石框架中的硅、铝分布”PROC.INI.EEDL.CONF.GARMISG.PARTENKIRCHEN。

M.SATO,K.MAEDA,K.HIRASAWA: "EXAMINATION OF DEMPSEY'S RULE ON THE Si,AL DISTRLBUTION IN ZEOLITE FRAMEWORKS" CHEMISTRY LETTERS. 1543-1546 (1994)

M.SATO、K.MAEDA、K.HIRASAWA：“关于沸石框架中 Si,Al 分布的邓普西规则的检验”化学快报。