Selectivity of a model zeolite ring over hydrocarbons with different symmetry, travelling with different orientations and speeds

We explore the selectivity of a model zeolite ring over representative hydrocarbons of crude oil. The model ring consists of 7 silicon tetrahedral units and one chemically active aluminum site through which hydrocarbons with symmetries varying from almost spherically symmetric to linear chains (1D), planar (2D), and pyramidal (3D) structures diffuse. The selectivity is further investigated when the hydrocarbons travel with different orientations and speeds. The semiclassical Born-Oppenheimer molecular dynamics approximation is used to characterize the chemical dynamics, as well as to determine the energetics and reaction products. The simulations reveal noticeable differences in energy profiles and charge populations. Our results are important to understand aspects of mass transport and some of the factors that control the catalytic activity in zeolites.