A new empirical potential for zeolite framework is proposed as a function of Si/Al ratio. The potential is able to reproduce the variation in the lattice parameter with Si/Al ratio for faujasite obtained from literature and experiments reported in this work. We also report results of calculation with the propsed potential on zeolite A. Maximum deviation is 2.11% which is for Si/Al = 1.18. The atomic positions are within 10⁻⁴ of the experimental crystallographic positions. It is also able to reproduce the pressure-volume relationship and isothermal compressibility. Experimental heat of adsorption of methane in faujasite as well as the adsorption isotherms are also reproduced well. Infra-red spectra for siliceous faujasite shows good agreement with experimental spectra. It is shown that the distribution of aluminum atoms in the lattice has only a marginal role in the value of the lattice parameter.

提出了一种新的沸石骨架的经验潜力，作为Si / Al比的函数。该潜力能够再现八面沸石的晶格参数随Si / Al比的变化，而八面沸石是从这项工作中报道的文献和实验获得的。我们还报告了在沸石A上带电势的计算结果。对于Si / Al = 1.18，最大偏差为2.11％。原子位置在10 ^-4内实验晶体位置。它也能够再现压力-体积关系和等温压缩率。也很好地再现了八面沸石中甲烷吸附的实验热以及吸附等温线。硅质八面沸石的红外光谱与实验光谱吻合良好。结果表明，铝原子在晶格中的分布在晶格参数的值中仅具有边际作用。