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基于四个固定的参量设值：阳离子位能差ＥＭ２－ＥＭ１＝２５．５０ｋＪ／ｍｏｌ、ＥＭ３－ＥＭ１＝－１０．７３ｋＪ／ｍｏｌ和最近邻阳离子对互作用能Ｗ１２＝４５．６ｋＪ／ｍｏｌ、Ｗ１４＝０．５６ｋＪ／ｍｏｌ以及一个温度依赖的参量ＥＭ４－ＥＭ１＝２．６８（Ｔ／３２３）２．５ｋＪ／ｍｏｌ，以能量极小原则，通过模拟退火优化途径研究了ＫＫＦＩ（Ｋ２２．４Ａｌ２２．４Ｓｉ７３．６Ｏ１９２）沸石分子筛中钾离子在四个结晶学不等价可交换阳离子位（Ｍ１－４）上分布的温度依赖。理论预测的阳离子位占据率Ｐｉ（ｉ＝１～４）在Ｔ＝３２３～９２３Ｋ温域与高温ＸＲＤ实验分析数据相符。
Based on four fixed parameter sets, the potential energy of the cation is EM2-EM1 = 25.50 kJ / mol, EM3-EM1 = -10.73 kJ / mol and the nearest neighbor cation interaction energies W12 = 45.6 kJ / mol, W14 = 0.56kJ / mol and a temperature-dependent parameter EM4-EM1 = 2.68 (T / 323) 2.5kJ / mol. The energy minimization principle was used to study the effect of KKFI (K22.4Al22.4Si73 .6O192) The temperature dependence of the distribution of potassium ions in zeolite molecular sieves over the four crystallographic non-exchangeable cation sites (M1-4). The predicted cation occupancy Pi (i = 1 ~ 4) is in good agreement with the experimental data of high temperature XRD at T = 323 ~ 923K.