高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (9): 1651.

• 研究论文 • 上一篇    下一篇

用计算模拟方法研究Al3P4O163-计量比的二维层状磷酸铝中的有机胺模板能力

李乙, 苗鹏, 李激扬, 于吉红, 闫文付, 徐如人   

  1. 吉林大学无机合成与制备化学国家重点实验室, 长春 130023
  • 收稿日期:2001-10-22 出版日期:2002-09-24 发布日期:2002-09-24
  • 通讯作者: 徐如人(1932年出生),男,教授,博士生导师,中国科学院院士,从事无机合成与制备化学研究.E-mail:rrxu@mail.jlu.edu.cn E-mail:rrxu@mail.jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20001003);国家重点基础研究发展规划基金(批准号:G2000077507)资助

Molecular Dynamics Study of the Templating Abilities of Organic Amines in 2D Layered Aluminophosphates with Al3P4O163- Stoichiometry

LI Yi, MIAO Peng, LI Ji-Yang, YU Ji-Hong, YAN Wen-Fu, XU Ru-Ren   

  1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-10-22 Online:2002-09-24 Published:2002-09-24

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摘要： 将快速MonteCarlo方法与分子动力学方法相结合,研究了不同种类有机分子在Al3P4O163-计量比的二维层状磷酸铝形成中的模板能力.依据主-客体之间非键相互作用能(包括范德华能、氢键能和库仑能),可合理地解释已知实验现象,并能有效地预测出适于形成某一特定无机层结构的有机胺模板剂.通过选择理论预测的有机胺分子作为模板剂,成功地合成了二维层状磷酸铝化合物Al3P4O16·1.5H3NC6H10NH3.

关键词: 层状磷酸铝, 主-客体非键作用, 快速MonteCarlo方法, 分子动力学, 模板剂

Abstract: The templating abilities of various organic amines in the formation of 2Dlayered aluminophosphates with Al3P4O163- stoichiometry were investigated by the combination of molecular dynamics simulation and the rapid Monte Carlo approaches. In terms of the host-guest non-bonding interaction energies(including VDWenergy, H-bond energy and Coulomb energy), some experimental phenomena can be well explained, and some suitable templates for a given inorganic layers can also be predicted. By choosing the theoretically predicted organic amine as template, a new 2Dlayered aluminophosphate, Al3P4O16·1.5H3NC6H10NH3, was synthesized successfully under solvothermal conditions. This work will further assist the rational synthesis of layered and microporous materials.

Key words: Layered aluminophosphates, Host-guest non-bonding interaction, Rapid Monte Carlo method, Molecular dynamics, Templates

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