【摘 要】
：
In allusion to the molecular sieve of SAPO-11 with unidimensional 10-rings pore channel structure, n-octylbenzene was selected as probe molecule for its special molecular structure.First, the lowest m
【机 构】
：
Daqing Petrochemical Research Center of Petrochemical Research Institute of PetroChina; Daqing City;
【出 处】
：
The 6th Joint China-Japan Chemical Engineering Symposium(第六届
论文部分内容阅读
In allusion to the molecular sieve of SAPO-11 with unidimensional 10-rings pore channel structure, n-octylbenzene was selected as probe molecule for its special molecular structure.First, the lowest molecular potential energy of the n-octylbenzene was calculated based on MM2 process of the molecular mechanics principle, herein the molecule had the most stable spatial structure.Second, the molecular structure was rotated and projected with the help of Chem3D to find the minimum projection plane.The last, the spatial dimension of the molecular structure was calculated by the mathematic method on the condition.The result showed that the high alkane could enter into the pore of SAPO-11, compared to straight chain structure alkanes such as n-octane, n-octylbenzene with one side had phenylic structure couldnt form the Key-Lock mode near the pore of SAPO-11.Therefore, n-octylbenzene was appropriate to be the probe molecule to study the mechanism of Key-Lock catalysis in the isomerization reaction of high n-alkane on the catalysts loaded on SAPO-11.1.
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