金属—有机骨架材料中气体吸附与分离的分子模拟研究
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摘要
金属—有机骨架材料(Metal-Organic Frameworks,MOFs)是一种具有结构组成的多样性、较大的比表面积和孔隙率、热稳定性好、可裁剪性的孔等特点的类似于沸石的新型纳米多孔材料,可应用在气体储存、分离、催化等领域。计算化学(包括量子化学与分子模拟)不仅可以突破传统方法中的局限性,而且还可为最佳吸附材料的设计和最优操作工况的确定提供理论依据,实现从以经验为主向定量、定向制备的转变,从而节省大量繁杂的实验研究。因此,开展对MOFs中流体的吸附、扩散等性质的理论研究,具有非常重要的实际意义。本文对MOFs中流体的吸附、分离等性质,采用分子模拟这种方法,进行了系统的理论研究。主要内容如下:
(1)利用量子化学方法对金属有机骨架材料的改性材料进行结构优化,使得科学工作者们可以跳过长时间的合成时间而得到有关材料的性质,缩短了实验周期。
(2)同样利用量子化学方法对金属—有机骨架材料(Metal-OrganicFrameworks,MOFs)的点电荷进行计算,使得材料可以利用计算机模拟方法对极性气体分子的分离和吸附进行研究。
(3)利用GCMC方法对气体在材料中的吸附与分离进行研究,并得到有关吸附与分离的共性特点和个性特点。对于指导真实实验的方向有很大的推动性。
Metal-Organic Frameworks(MOFs),"soft" analogues of zeolites,is a new class of nanoporous materials.MOFs having extremely high porosities, chemical diversity and tailored materials as robust solids with high thermal stability and well-defined pore sizes are promising materials for gases storage,separation,and catalyst.Computational chemistry,including molecular simulation and quantum chemistry,can not only overcome the limitations of traditional methods,but also provide theoretical guidance for the design of optimal adsorbents and the determinations of optimal industrial operations.It saves a lot of time for complicated experimental work and realizes the transformation from the experimental to quantification.So,theoretical studies of fluid behaviors in MOFs will be very useful for the application of these materials.
In this work,gas storage,separation and diffusion in MOFs have been carried out using molecular simulations.The main contents and findings are summarized as follows.
1.Quantum chemical calculations were used to study the structure optimization,it can make the scientist jump over a long time of experimentation,however,know the quality of new MOFs.
2,Quantum chemical calculations were also used to calculate the point charge of the MOFs,with the help of point charge it becomes possibly to calculate the gas adsoprtion and selectivity of MOFs.
3,GCMC simulations were conducted to systematically evaluate the gas adsorption separation in IRMOF-1 and new MOFs base on IRMOF-1. It will instruct real experimentation in the future.
(1)利用量子化学方法对金属有机骨架材料的改性材料进行结构优化,使得科学工作者们可以跳过长时间的合成时间而得到有关材料的性质,缩短了实验周期。
(2)同样利用量子化学方法对金属—有机骨架材料(Metal-OrganicFrameworks,MOFs)的点电荷进行计算,使得材料可以利用计算机模拟方法对极性气体分子的分离和吸附进行研究。
(3)利用GCMC方法对气体在材料中的吸附与分离进行研究,并得到有关吸附与分离的共性特点和个性特点。对于指导真实实验的方向有很大的推动性。
Metal-Organic Frameworks(MOFs),"soft" analogues of zeolites,is a new class of nanoporous materials.MOFs having extremely high porosities, chemical diversity and tailored materials as robust solids with high thermal stability and well-defined pore sizes are promising materials for gases storage,separation,and catalyst.Computational chemistry,including molecular simulation and quantum chemistry,can not only overcome the limitations of traditional methods,but also provide theoretical guidance for the design of optimal adsorbents and the determinations of optimal industrial operations.It saves a lot of time for complicated experimental work and realizes the transformation from the experimental to quantification.So,theoretical studies of fluid behaviors in MOFs will be very useful for the application of these materials.
In this work,gas storage,separation and diffusion in MOFs have been carried out using molecular simulations.The main contents and findings are summarized as follows.
1.Quantum chemical calculations were used to study the structure optimization,it can make the scientist jump over a long time of experimentation,however,know the quality of new MOFs.
2,Quantum chemical calculations were also used to calculate the point charge of the MOFs,with the help of point charge it becomes possibly to calculate the gas adsoprtion and selectivity of MOFs.
3,GCMC simulations were conducted to systematically evaluate the gas adsorption separation in IRMOF-1 and new MOFs base on IRMOF-1. It will instruct real experimentation in the future.
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