行唐褐煤结构模型构建及优化
首发时间:2018-01-04
摘要:探究低阶煤的大分子结构,将有利于研究其的转化机理。本文在分析行唐褐煤的元素组成和红外光谱的基础上,利用谱图分峰的手段对红外谱图进行分峰,并计算出芳氢率、H/C、脂肪烃链长度和芳碳率等结构参数,用ChemDraw 2016软件进行绘制大分子结构模型,通过不断调整各原子的链接形式,使模型的元素组成及各项结构参数接近测试值,最后通过Gaussian 09量子化学软件对分子结构进行优化和红外光谱分析,将计算得到的红外光谱与实验测得的相比较分析,最终得到的行唐褐煤模型的分子式为C165H162N2O33S3。
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Building and optimizing the model of Xing Tang lignite
Abstract:In this paperr,In order to explore the transformation mechanism of low-order coal,its large molecular structure need to be obtained and studied. In this paper, because the elements and infrared spectra of Xing tang lignite were analyzed, we divided the infrared spectral graph into different spectral peaks, and the structure parameters such as aromatic hydrogen, H/C, fat hydrocarbon chain length and aromatic carbon ratio were calculated. Using ChemDraw 2016 software to draw a large molecular structure model, the element composition of the model and the parameters of the structure are close to the test value by continuously adjusting the linkage form of each atom. Finally, using Gaussian 09 quantum chemistry software to optimize the molecular structure and infrared spectrum analysis, and comparing the infrared spectra analysis with the experiment results, the Xing Tang lignite molecular model is C165H162N2O33S3.
Keywords: Low-order coal Elemental analysis Fourier infrared spectrum Structure model and optimization
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