| 分子筛结构框架铝取代位置的理论研究 |
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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.分子筛结构框架铝取代位置的理论研究[J].物理化学学报,1998,14(8):686-690. |
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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,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871 |
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| 摘 要： | 给出寻找分子筛铝取代位置的一种普遍的方法．编制了一程序，可以给出某硅铝比下的各不等价硅铝分布方式．用PM3方法计算了Faujasite型分子筛晶体结构模型各不等价硅锡分布方式的生成热面ΔfH.找到了生成熟和铝原子间里的倒数和之间的规律．
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| 关 键 词： | 分子筛 铝取代位置 计算机模拟 |
| 收稿时间： | 1997-11-13 |
| 修稿时间： | 1997-12-23 |
Theoritical Study of the Al Atoms Positions in Zeolite Framework |
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| Yang Pengcheng,Ye Xueqi,Ji Mingjuan,Zhao Zhuliu,Zhang Zhuoya.Theoritical Study of the Al Atoms Positions in Zeolite Framework[J].Acta Physico-Chimica Sinica,1998,14(8):686-690. |
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| Authors: | Yang Pengcheng Ye Xueqi Ji Mingjuan Zhao Zhuliu Zhang Zhuoya |
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| Institution: | Graduate School,Chinese Academy of Sciences,Beijing 100039|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871 |
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| Abstract: | A more simple and general method to identify the Alatom positions in zeolite is given in this article.A program which is ableto give all of the mequuival ent Si-Al distribution uuder a Si/Al ratio in oue of basic framework FAU has been established.A model structnre unit have been selected for calculation of heat of formation AfH.The calculation hasbeenper for medwith PM3 mecthod.The term SDR is defined for snm of the reciprocal of distance among Al atoms.The linear relation between AfH and SDR has been found. |
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| Keywords: | Zeoite Alatomsites Computersimulation |
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