| 分子筛模型中非骨架离子位置的研究 |
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| 引用本文： | 杨鹏程,叶学其,计明娟,赵柱流,张卓娅,侯廷军,徐筱杰.分子筛模型中非骨架离子位置的研究[J].物理化学学报,1998,14(9):817-820. |
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| 作者姓名： | 杨鹏程 叶学其 计明娟 赵柱流 张卓娅 侯廷军 徐筱杰 |
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| 作者单位： | Graduate School,Chinese Academy of Sciences,Beijing 100039,China,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871 |
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| 基金项目： | 院长基金，中国石化总公司北京石油科学院的部分资助 |
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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．
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| 关 键 词： | 静电势 分子筛 钠离子位置 计算机模拟 |
| 收稿时间： | 1997-12-23 |
| 修稿时间： | 1998-03-31 |
The Study of Non-framework Cation Position in Zeolite Model |
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| Yang Pengcheng ,Ye Xueqi, Ji Mingluan ,Zhao Zhuliu ,Zhang Zuoya.The Study of Non-framework Cation Position in Zeolite Model[J].Acta Physico-Chimica Sinica,1998,14(9):817-820. |
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| Authors: | Yang Pengcheng Ye Xueqi Ji Mingluan Zhao Zhuliu Zhang Zuoya |
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| Institution: | Graduate School,Chinese Academy of Sciences,Beijing 100039,China|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871 |
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| Abstract: | In our previous article, we simulated the positions of Al atoms in zeolitic franework-After some Al atoms replace Si atoms, the charge compensatiug ions will be introduced. In zeolitefaujasite these ions are composed of Na and Ca ions. The interaction between the ions and frame-work are mainly of the electrostatic chararter. In this paper we calculate the electrostatic potentialdistribution 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 whenthe Na atoms are added. |
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| Keywords: | Electrostatic potential Zeolite Positions of cations Computer simulation |
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