BTESA organosilicon membranes have complex amorphous structures and are widely used in gas separation,organic solvent treatment and energy storage,but there is still a lack of mature molecular-level characterisation models.In this paper,a molecular model of BTESA organosilicon membrane is constructed on the nanoscale by combining molecular dynamics simulation and reaction force field,and X-ray diffraction,radial distribution function,and pore size distribution are used to probe the chemical structure and pore topology of this molecular model.The results show that the diffraction patterns of the BTESA samples constructed using molecular modelling are consistent with the experimental data and accurately reveal the chemical structure and pore topology of the BTESA organosilicon membrane.The results provide a well-established nanoscale model construction method and pore topology analysis technique for BTESA organosilicon membranes and other organosilicon membranes.
关键词
有机杂化硅膜/分子动力学/化学结构/反应力场/孔隙拓扑
Key words
organosilicon membrane/molecular dynamics/chemical structure/reactive force field/pore topology
维普
万方数据