高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (1): 17.

• 论文 • 上一篇    下一篇

正交晶系中AlPO4-5类似物骨架拓扑结构设计(Ⅱ)──分子力学方法计算设计结构的空间能

徐翊华, 李宝宗, 庞文琴   

  1. 吉林大学无机水热合成开放研究实验室, 长春 130023
  • 收稿日期:1994-03-16 修回日期:1994-07-12 出版日期:1995-01-24 发布日期:1995-01-24
  • 通讯作者: 徐翊华,男,53岁,副教授.
  • 作者简介:徐翊华,男.53岁,副教授.
  • 基金资助:

    国家科委“攀登”计划资助

The Design of Topological Framework Structures of Analogues Correlated to AlPO4-5 in the Orthorhombic System(Ⅱ)──The Calculations for Steric Energies Esof the Designed Structures by Molecular Mechanlcs Method

XUY Yi-Hua, LI Bao-Zong, PANG Wen-Qin   

  1. Key Laboratory of Inorganic Hydrothermal Synthesis, Jilin University, Changchun, 130023
  • Received:1994-03-16 Revised:1994-07-12 Online:1995-01-24 Published:1995-01-24

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摘要： 采用分子力学方法计算了与AlPO4-5分子筛相关的64种设计结构的空间能。计算得到的空间能与其骨架拓扑结构间密切相关。正交AlPO4-500的空间能最低(-3447kJ/mol),意味着该结构是最稳定的。它的结构与六方AlPO4-5具有相同的骨架结构,另有两个设计的正交结构分子筛AlPO4-562和AlPO4-557的空间能较低,分别为-3419和-3418kJ/mol,表明这两种结构是稳定的,并有可能被合成出来。发现空间能与结构中的层间氧桥"向上"或"向下"连接的有序性有关。因此,空间能可以作为设计的分子筛骨架存在的可能性大小的判据。

关键词: AlPO4－5, 骨架拓扑结构, 空间能

Abstract: The theoretical steric energies Es of the 64 hypothetical molecular sieves framework topological structures have been calculated by molecular mechanics method in this paper, these structures are several analogues of AlPO4-5 family with orthorhombic system which had been designed recently. The results of calculated Es are closely related to the framework structures themselves. The Es of designed orthorhmbic AlPO4-500 framework structure is the same as that of hexagonal AlPO4-5 with the lowest Es (-3447 kJ/mol).It means that the structure is the most stable one.The Es of other two designed structures AlPO4-562 and AlPO4-557 Es are lower(-3419 and -3418 kJ/mol respectively). It means that the two structures might be stable and, probably, they can be synthesized. We found that these Es of designed structures are related with the order of interlaced up or down links of oxygen bridges on the interlayers of the structures. We suggested that the Es can be used as a criterion of exist probability for designed hypothetical framework structures of molecular sieves.

Key words: AlPO4-5, Topological structure, Steric energy

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