用计算模拟方法研究Al_3P_4O_(16)~(3-)计量比的二维层状磷酸铝中的有机胺模板能力

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.

Molecular Dynamics Study of the Templating Abilities of Organic Amines in 2D Layered Aluminophosphates with Al_3P_4O_(16)~(3-) Stoichiometry

The templating abilities of various organic amines in the formation of 2D layered {aluminophosphates} with Al-3P-4O++{3-}-{16} 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 VDW energy, 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 2D layered {aluminophosphate}, Al-3P-4O-{16}51.5H-3NC-6H-{10}NH-3, was synthesized successfully under solvothermal conditions. This work will further assist the rational synthesis of layered and microporous materials.