以分子动力学(MD)方法模拟研究双模板剂在全硅MFI型沸石b轴择优取向晶体定向生长过程中的作用机制.分别以全硅晶格模型和切面模型,模拟两种模板剂分子(正丙胺、六亚甲基四胺)各自在孔道交叉笼内和孔道开口处的动力学行为,考察其动力学吸附位置以及与沸石孔壁的尺寸匹配作用.计算表明,正丙胺分子对MFI晶体的形成和生长起主要导向作用,而六亚甲基四胺分子有利于晶体沿a轴方向的晶面生长,却阻碍沿b轴方向的晶面生长. The molecular dynamics (MD) method was used to simulate the mechanism of the dual-templating agent in the directional growth of the b-axis preferred orientation crystal of all-silicon MFI zeolites. The effects of the two templating agents N-propylamine and hexamethylenetetramine) in the cross-crate and the opening of the cell were investigated, and their kinetic adsorption sites and their size matching with the zeolite pore wall were investigated. Formation and growth of the main guiding role, and hexamethylenetetramine molecules are conducive to the crystal along the a-axis crystal plane growth, but hinder the growth along the b-axis crystal plane.