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作者:

Xu, WG (Xu, WG.) | Li, BZ (Li, BZ.) | Qiu, SL (Qiu, SL.) | Pang, WQ (Pang, WQ.) | Xu, RR (Xu, RR.)

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SCIE PKU CSCD

摘要:

By using computer modelling based on the lattice energy minimization technique, the lattice energies of nineteen types of aluminophosphate molecular sieves have been calculated. The studies on the relationship between the topological structures of these molecular sieves and framework lattice energies have been performed by monovariate, multivariate regression analysis and standard back-propagation (BP) algorithm of artifical neural networks. The predicted results by using multiregression analysis are in agreement with the calculated lattice energies and show a good multivariate linear relationship between the coordination sequences ((N) over bar(2) similar to (N) over bar(3)) of these molecular sieves and framework lattice energies, The lattice energies of ten types of the topological structures have been predicted.

关键词:

structure-activity relationship aluminophosphate molecular sieves coordination sequences topological density lattice energy

作者机构:

  • [ 1 ] Jilin Univ, Dept Chem, Key Lab Inorgan Synth & Preparat Chem, Changchun 130023, Peoples R China
  • [ 2 ] Beijing Univ Technol, Inst Chem Engn & Mat Sci, Beijing 100081, Peoples R China

通讯作者信息:

  • [Xu, WG]Jilin Univ, Dept Chem, Key Lab Inorgan Synth & Preparat Chem, Changchun 130023, Peoples R China

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来源 :

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE

ISSN: 0251-0790

年份: 1998

期: 8

卷: 19

页码: 1292-1295

1 . 0 0 0

JCR@2022

ESI学科: CHEMISTRY;

JCR分区:3

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