【摘要】：ZIF-8材料作為金屬有機(jī)骨架材料中的一種典型材料,在能源儲(chǔ)備方面?zhèn)涫苋藗冴P(guān)注,通過(guò)對(duì)ZIF-8材料的吸附量進(jìn)行計(jì)算來(lái)預(yù)測(cè)材料的吸附性能,從而指導(dǎo)其正確有效的應(yīng)用,這種手段正在被廣泛地使用在新材料的開(kāi)發(fā)中。為了方便普通研究者進(jìn)行有機(jī)骨架材料在吸附方面的研究,將計(jì)算機(jī)與模擬方法相結(jié)合,研究并開(kāi)發(fā)操作便捷且計(jì)算結(jié)果準(zhǔn)確的軟件系統(tǒng)是非常必要的。本文在調(diào)研和分析用戶(hù)需求的基礎(chǔ)上確定了系統(tǒng)的功能需求、數(shù)據(jù)需求等。首先,深入研究了巨正則蒙特卡羅(GCMC)方法并抽象出相應(yīng)的數(shù)學(xué)模型。為了計(jì)算ZIF-8材料對(duì)簡(jiǎn)單構(gòu)型的客體分子的吸附量,分析并設(shè)計(jì)了基于GCMC的算法,以CH4為例驗(yàn)證了算法的正確性,結(jié)果表明在使用現(xiàn)有的力場(chǎng)參數(shù)的情況下比材料學(xué)科傳統(tǒng)的常規(guī)實(shí)驗(yàn)數(shù)據(jù)偏低。為此,基于粒子群算法對(duì)力場(chǎng)參數(shù)進(jìn)行尋優(yōu),最終計(jì)算得出的結(jié)果與實(shí)驗(yàn)值相吻合。其次,計(jì)算了 350、270、240、200K溫度下ZIF-8材料對(duì)CH4的吸附量,其結(jié)果與常規(guī)實(shí)驗(yàn)值均相符,進(jìn)一步驗(yàn)證了優(yōu)化的力場(chǎng)參數(shù)的有效性;為了計(jì)算ZIF-8材料對(duì)具有復(fù)雜構(gòu)型的客體分子的吸附量,考慮到分子的空間取向性特點(diǎn),將GCMC方法擴(kuò)展,得出了空間取向搜索算法,該算法主要通過(guò)計(jì)算ZIF-8骨架與分子之間相互作用的最小能量來(lái)識(shí)別客體分子相對(duì)于ZIF-8骨架的位置和方向,以C2H6為例進(jìn)行驗(yàn)證,結(jié)果表明吸附等溫曲線的趨勢(shì)與預(yù)期的一致;又考慮到分子間靜電力作用,對(duì)GCMC方法再次擴(kuò)展,在能量計(jì)算中加入靜電能計(jì)算。以CO2為例進(jìn)行驗(yàn)證,結(jié)果表明擴(kuò)展后的算法嚴(yán)重低估了 ZIF-8材料對(duì)復(fù)雜小分子的吸附,通過(guò)對(duì)算法中的力場(chǎng)參數(shù)進(jìn)行優(yōu)化,并再次計(jì)算,其結(jié)果與材料學(xué)科傳統(tǒng)的常規(guī)實(shí)驗(yàn)值較吻合,驗(yàn)證了優(yōu)化后的算法是正確的。最后,利用Visual Studio 2010集成開(kāi)發(fā)工具,使用C#語(yǔ)言,實(shí)現(xiàn)了 ZIF-8材料對(duì)客體小分子的吸附量計(jì)算系統(tǒng),該系統(tǒng)能夠準(zhǔn)確計(jì)算ZIF-8材料對(duì)客體分子的吸附量,為人們以后研究材料的吸附性能提供了方便和可靠的平臺(tái)。
[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.
【學(xué)位授予單位】：西安科技大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類(lèi)號(hào)】：O647.3

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本文編號(hào)：2289824