论文部分内容阅读
采用品格能极小化技术模拟计算了一系列结构的高硅沸石全硅骨架品格。预测了它们的骨架结构和品格能．计算结果与二氧化硅致密相比较，发现这些高硅沸石彼此间的品格能相差很小（＜37kJ·mol-1）、与α-石英相差30～67kJ·mol-1．这意味着在高硅沸石的合成中，特定结构骨架的形成仅需要较少的能量，可以解释高硅沸石骨架结构的多样性及其相似性，同时讨论了计算品格能和骨架结构间的关系，结果表明高硅沸石骨架密度和全硅骨架品格能具有较好的线性关系
Using a character minimization technique, a series of structures of high silica zeolite full silicon skeletons were simulated. Predict their skeleton structure and character energy. Comparing the results with those of silica, the results show that these high-silica zeolites have little difference in character (<37 kJ · mol-1) and 30-67 kJ · mol-1 with α-quartz. This means that in the synthesis of high-silica zeolites, the formation of a given structural skeleton requires less energy, explains the diversity and similarity of the framework structures of high-silica zeolites, and discusses the relationship between the calculated lattice energy and the framework structure , The results show that the high-silica zeolite skeleton density and all-silicon skeleton can have a good linear relationship