ZIF-8材料对小分子的吸附量计算方法研究与系统实现

发布时间：2018-10-23 16:29

【摘要】：ZIF-8材料作为金属有机骨架材料中的一种典型材料,在能源储备方面备受人们关注,通过对ZIF-8材料的吸附量进行计算来预测材料的吸附性能,从而指导其正确有效的应用,这种手段正在被广泛地使用在新材料的开发中。为了方便普通研究者进行有机骨架材料在吸附方面的研究,将计算机与模拟方法相结合,研究并开发操作便捷且计算结果准确的软件系统是非常必要的。本文在调研和分析用户需求的基础上确定了系统的功能需求、数据需求等。首先,深入研究了巨正则蒙特卡罗(GCMC)方法并抽象出相应的数学模型。为了计算ZIF-8材料对简单构型的客体分子的吸附量,分析并设计了基于GCMC的算法,以CH4为例验证了算法的正确性,结果表明在使用现有的力场参数的情况下比材料学科传统的常规实验数据偏低。为此,基于粒子群算法对力场参数进行寻优,最终计算得出的结果与实验值相吻合。其次,计算了 350、270、240、200K温度下ZIF-8材料对CH4的吸附量,其结果与常规实验值均相符,进一步验证了优化的力场参数的有效性;为了计算ZIF-8材料对具有复杂构型的客体分子的吸附量,考虑到分子的空间取向性特点,将GCMC方法扩展,得出了空间取向搜索算法,该算法主要通过计算ZIF-8骨架与分子之间相互作用的最小能量来识别客体分子相对于ZIF-8骨架的位置和方向,以C2H6为例进行验证,结果表明吸附等温曲线的趋势与预期的一致;又考虑到分子间静电力作用,对GCMC方法再次扩展,在能量计算中加入静电能计算。以CO2为例进行验证,结果表明扩展后的算法严重低估了 ZIF-8材料对复杂小分子的吸附,通过对算法中的力场参数进行优化,并再次计算,其结果与材料学科传统的常规实验值较吻合,验证了优化后的算法是正确的。最后,利用Visual Studio 2010集成开发工具,使用C#语言,实现了 ZIF-8材料对客体小分子的吸附量计算系统,该系统能够准确计算ZIF-8材料对客体分子的吸附量,为人们以后研究材料的吸附性能提供了方便和可靠的平台。
[Abstract]:As a typical material of metal-organic skeleton material, ZIF-8 material has attracted much attention in energy storage. The adsorption capacity of ZIF-8 material is calculated to predict its adsorption performance, which can guide its correct and effective application. This method is being widely used in the development of new materials. In order to facilitate the research on the adsorption of organic skeleton materials, it is necessary to study and develop a software system with convenient operation and accurate calculation results by combining computer with simulation methods. Based on the investigation and analysis of user demand, this paper determines the functional requirements and data requirements of the system. Firstly, the grand regular Monte Carlo (GCMC) method is studied and the corresponding mathematical model is abstracted. In order to calculate the adsorption amount of ZIF-8 materials to the simple configuration of guest molecules, the algorithm based on GCMC is analyzed and designed. The correctness of the algorithm is verified by CH4 as an example. The results show that the existing force field parameters are lower than the conventional experimental data. Therefore, the parameters of force field are optimized based on particle swarm optimization, and the calculated results are in good agreement with the experimental values. Secondly, the amount of CH4 adsorbed by ZIF-8 materials at 350270240200K is calculated, and the results are in agreement with the conventional experimental values, which further verify the validity of the optimized force field parameters, and in order to calculate the adsorption capacity of ZIF-8 materials to guest molecules with complex configurations, Considering the characteristics of the spatial orientation of molecules, the GCMC method is extended and the spatial orientation search algorithm is obtained. By calculating the minimum energy of the interaction between the ZIF-8 skeleton and the molecule, the position and direction of the guest molecule relative to the ZIF-8 skeleton are identified. The results of the C2H6 as an example show that the adsorption isothermal curve is in accordance with the expected trend. Considering the intermolecular electrostatic interaction, the GCMC method is extended again, and electrostatic energy calculation is added to the energy calculation. Taking CO2 as an example, the results show that the extended algorithm seriously underestimates the adsorption of complex small molecules by ZIF-8 materials, and optimizes the force field parameters of the algorithm, and calculates it again. The results are in good agreement with the conventional experimental data, and the optimized algorithm is correct. Finally, by using Visual Studio 2010 integrated development tool and C # language, a system for calculating the amount of guest molecules adsorbed by ZIF-8 materials is realized. The system can accurately calculate the adsorption amount of ZIF-8 materials to guest molecules. It provides a convenient and reliable platform for people to study the adsorbability of materials in the future.
【学位授予单位】：西安科技大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：O647.3

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