物理化学学报 >> 1998, Vol. 14 >> Issue (09): 817-820.doi: 10.3866/PKU.WHXB19980910

研究论文 上一篇    下一篇

分子筛模型中非骨架离子位置的研究

杨鹏程, 叶学其, 计明娟, 赵柱流, 张卓娅, 侯廷军, 徐筱杰   

  1. 中国科学技术大学研究生院，北京 100039|北京大学，化学和分子工程学院 100871
  • 收稿日期:1997-12-23 修回日期:1998-03-31 发布日期:1998-09-15
  • 通讯作者: 叶学其

The Study of Non-framework Cation Position in Zeolite Model

Yang Peng-Cheng, Ye Xue-Qi, Ji Ming-Juan, Zhao Zhu-Liu, Zhang Zhuo-Ya, Hou Ting-Jun, Xu Xiao-Jie   

  1. Graduate School,Chinese Academy of Sciences,Beijing 100039,China|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871
  • Received:1997-12-23 Revised:1998-03-31 Published:1998-09-15
  • Contact: Ye Xue-Qi

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摘要：

从理论上研究了非骨架阳离子可能的分布位置．计算了分子筛晶体基本结构单元在整个空间的静电势分布，找出空间中静电势的各个极小点．在静电势最低点逐个放置钠离子，优化，重新计算模型分子筛的电势分布．研究了阳离子放置过程中静电势变化的趋势．

关键词: 静电势, 分子筛, 钠离子位置, 计算机模拟

Abstract:

In our previous article, we simulated the positions of Al atoms in zeolitic framework. After some Al atoms replace Si atoms, the charge compensatiug ions will be introduced. In zeolite faujasite these ions are composed of Na and Ca ions. The interaction between the ions and frame-work are mainly of the electrostatic character. In this paper we calculate the electrostatic potential distribution of the basic structural framework of faujasite. We also simulated the positions of Na+ in dehydrated Na-faujasite based on the changes of the electr0static potential distribution when the Na atoms are added.

Key words: Electrostatic potential, Zeolite, Positions of cations, Computer simulation