摘要
采用巨正则Monte Carlo方法和分子动力学方法研究了1-丁烯在MCM-22分子筛中的吸附现象和扩散行为,得到了1-丁烯吸附在该分子筛孔道中的相互作用能和在不同孔道中的扩散轨迹和扩散系数.结果表明1-丁烯在MCM-22分子筛中主要存在两个相互作用能区间,1-丁烯优先吸附在十元环孔道中;1-丁烯的扩散和移动主要发生在十二元环超笼的中部,十元环孔道中的1-丁烯扩散速度明显小于十二元环超笼系统中的扩散速度.
The adsorption and diffusion of 1-butene in MCM-22 zeolite have been investigated by the methods of grand canonical Monte Carlo （GCMC） simulation and molecular dynamics （MD）, respectively. The interaction energy, the trajectories, and the diffusion coefficients in different channels were obtained. The calculated results showed that two interaction energy regions existed in MCM-22 zeolite; and 1-butene molecules were preferentially adsorbed in 10-MR （member rings） channel systems. The diffusion and the movement of 1-butene mainly happened in the middle of 12-MR supercages, and the diffusion of 1-butene in the 10-MR channel was slower than that in the 12-MR systems.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2008年第20期2199-2202,共4页
Acta Chimica Sinica
基金
国家自然科学基金(Nos.20573042,20703015)
黑龙江省自然科学基金(No.B200601)
黑龙江大学杰出青年基金(No.JC2006L2)
黑龙江大学青年科学基金(No.QL200425)资助项目
