化学
丁烷
散射
分子动力学
戊烷
分子
中子散射
旋转动力学
旋转(数学)
结晶学
傅里叶变换
化学物理
分子物理学
计算化学
物理
有机化学
光学
催化作用
几何学
量子力学
数学
作者
Shiping Huang,Vincent Finsy,Jeroen Persoons,Mark Telling,Gino V. Baron,Joeri Denayer
摘要
Molecular dynamics (MD) simulations have been performed to investigate the rotational diffusive motion for 2-methyl butane (2-MeC4) and n-pentane (n-C5) in the cages of MCM-22 zeolite from 200–340 K. The rotation intermediate scattering function IR (Q,t) for 2-MeC4 and n-C5 confined in the supercages of MCM-22 was calculated. The dynamic scattering functions Sinc(Q,ω) obtained via Fourier transformation of this intermediate scattering function are in good agreement with those of quasi-elastic neutron scattering experiments. The rotational intermediate scattering functions of 2-MeC4 decay more rapidly than those of n-C5 before 1.0 ps. In the longer time region, the rotational intermediate scattering functions of both molecules intersect. It is shown that n-C5 molecules move more easily from supercage to supercage compared to 2-MeC4, rotating for a longer time in the confinement of the MCM-22 supercage.
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