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一种有机杂化硅膜分子模型的重构研究

作者：张涛，靳栋梁，吴楠桦，钟璟

单位：常州大学石油化工学院，江苏省绿色催化材料与技术重点实验室

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

DOI号： 10.16159/j.cnki.issn1007-8924.2024.05.005

分类号： O64

出版年,卷(期):页码： 2024,44(5):40-46

摘要：

BTESA有机杂化硅膜具有复杂的无定形结构，广泛应用于气体分离、有机溶剂处理和能源存储等领域，但目前仍缺乏成熟的分子级表征模型.本文结合分子动力学模拟和反应力场，在纳米尺度上构建BTESA有机杂化硅膜的分子模型，并采用X射线衍射、径向分布函数、孔径分布探究该分子模型的化学结构和孔隙拓扑.结果表明，采用分子模拟构建的BTESA样品的衍射图样与实验数据一致，准确地揭示了BTESA有机杂化硅膜的化学结构与孔隙拓扑.研究结果为BTESA有机杂化硅膜及其他有机杂化硅膜提供了一种成熟的纳米尺度模型构建方法和孔隙拓扑结构分析技术.

?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.

基金项目：

常州市科技项目（CZ20220033）

作者简介：

张涛(1999-)，男，江苏淮安人，硕士，研究方向为分子模拟.*通讯作者,E-mail: zjwyz@cczu.edu.cn

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