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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Selectivity of a model zeolite ring over hydrocarbons with different symmetry, travelling with different orientations and speeds
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Selectivity of a model zeolite ring over hydrocarbons with different symmetry, travelling with different orientations and speeds

机译：模型沸石环对不同对称性，不同方向和速度的烃的选择性

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摘要

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.
机译：我们探索了模型沸石环对原油代表性碳氢化合物的选择性。模型环由7个硅四面体单元和1个化学活性铝位点组成，通过该位点，碳氢化合物的对称性从几乎球对称到线性链（1D）不等。平面（2D）。和金字塔形（3D）结构扩散。当碳氢化合物以不同的方向和速度行进时，会进一步研究选择性。半经典的Born-Oppenheimer分子动力学逼近用于表征化学动力学，以及确定能量和反应产物。仿真结果表明，能量分布和电荷量存在明显差异。我们的结果对于理解质量传输方面以及控制沸石催化活性的一些因素非常重要。

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