Rotational dynamics of propylene in ZSM-5 zeolitic frameworks

Rotational dynamics of propylene molecules adsorbed in ZSM-5 zeolite as studied by molecular dynamics simulation technique is reported here. Intermediate scattering functions corresponding to the rotational motion indicate a complex and anisotropic rotational motion of the propylene molecule. Orientational correlation functions indicate that propylene molecule performs librations at short times. Calculated rotational density of states and dynamic structure factor further confirmed this. It is also observed that while diffusing, propylene molecules prefer its orientation along the channel direction mainly because of the host structure rather than spatial restriction.