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将快速 Monte Carlo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 Al3P4 O3- 1 6 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 Al3P4 O1 6 · 1 .5 H3NC6 H1 0 NH3.
The fast Monte Carlo method and molecular dynamics method were combined to study the template ability of different kinds of organic molecules in the formation of 2D layered aluminum phosphate with Al 3 P 4 O 3 - 1 6 metrology ratio.According to the non-bond interactions between host-guest (Including van der Waals energy, hydrogen bond energy and Coulomb energy) can reasonably explain the known experimental phenomena and can effectively predict the organic amine templating agents suitable for forming a particular inorganic layer structure. By using the theory of choice Organic amine molecules as a template, successfully synthesized two-dimensional layered aluminum phosphate compounds Al3P4 O1 6 · 1 .5 H3NC6 H1 0 NH3.