收录:
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:
通讯作者信息:
电子邮件地址: