Development of three-dimensional, four-connected framework structures with extra-large open pores

被引：2
|
作者：
Li, BH
Jin, QH
Zhu, SP
Guo, ZY
Ding, DT [1 ]
Sun, PC
机构：
[1] Nankai Univ, Dept Phys, Tianjin 300071, Peoples R China
[2] Nankai Univ, State Key Lab Funct Polymer Mat Absorpt & Separat, Inst Polymer Chem, Tianjin 300071, Peoples R China
来源：
MICROPOROUS AND MESOPOROUS MATERIALS | 1999年 / 31卷 / 1-2期
关键词：
five-membered ring SBUs; heat of formation; structure optimization; zeolite structure determination;
D O I：
10.1016/S1387-1811(99)00062-1
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
Two series of hypothetical zeolite frameworks with extra-large open pores are constructed based on five-membered ring secondary building units (SBUs) with the 'combination SBU-SG approach' - i.e., constructing a net based on the space group (SG) of a selected building unit. Optimization of the initial coordinates of atoms of these structures is achieved by Monte Carlo methods using simulated annealing, based on a consistent molecular mechanics force field. The heats of formation and theoretical X-ray powder diffraction patterns of these novel structures are calculated. The relative stability of these structures is analyzed and compared with that of the zeolite mordenite. The effect of SBUs on the stability of the framework is discussed. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：123 / 127
页数：5
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