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通过模拟退火方法，使用协会分子力学力场对Ｓｉ、Ａｌ分布分别为４：０序、两种３：１序和随机分布的ＮａＡ型沸石结构进行了能量最小化计算，获得了不同结构的位能及其生成热大小。计算结果表明，４：０序结构的位能和生成热在所讨论的几种序结构中最低，从而在理论上证实了Ｌｗｅｎｓｔｅｉｎ规则是分子筛结构中能量最小化的自然结果。
By means of the simulated annealing method, the molecular structure of NaA zeolite with Si and Al distributions of 4: 0, two 3: 1 sequences and randomly distributed NaA zeolites was calculated using the molecular mechanics force of the association, and different structures Can generate its heat size. The calculated results show that the potential energy and heat of formation for the 4: 0 structure are the lowest among the several ordered structures discussed, and it is theoretically proved that the Lwenstein rule is a natural result of energy minimization in molecular sieve structure.