Reconstruction of molecular models of an organosilicon membrane
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.
organosilicon membranemolecular dynamicschemical structurereactive force fieldpore topology
万方数据
维普
