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用分子动力学方法,研究了有机胺模板剂对二维层孔与三维微孔磷酸铝化合物的模板作用.依据主-客体间的非键相互作用能量,可以有效地预测出适于某一特定结构的有机胺模板剂.通过选择理论预测的有机胺分子作模板剂,在溶剂热体系中可以定向地合成出具有特定结构的化合物.这一工作对于微孔功能体系的分子工程学研究具有一定的指导意义.
Molecular dynamics simulation was used to study the template effect of organic amine templating agent on two-dimensional pores and three-dimensional microporous aluminum phosphate compounds. Based on the energy of non-bond interactions between host and guest, Structure of the organic amine template by selecting the theoretical prediction of the organic amine molecules as templating agents in the solvent heating system can be directed to the synthesis of a specific structure of the compound.This work for the microporous functional systems of molecular engineering has certain The guiding significance.