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行唐褐煤分子结构模型构建及优化

摘要: 全部作者:冉景煜,周建作者单位:重庆大学动力工程学院摘 要:探究低阶煤的大分子结构将有利于研究其转化机理。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,并计算出氢碳 ...
全部作者:冉景煜,周建
作者单位:重庆大学动力工程学院
摘 要:探究低阶煤的大分子结构将有利于研究其转化机理。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,并计算出氢碳原子比、芳氢率、芳碳率和脂肪烃链长度等结构参数。用ChemDraw 2016软件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,并用傅里叶变换红外光谱(Fourier transform infrared spectroscopy,FTIR)进行分析,将计算得到的红外光谱与试验测定值进行比较分析,最终得到行唐褐煤模型的分子式为C165H162N2O33S3.
关 键 词:能源化学;低阶煤;元素分析;傅里叶变换红外光谱;结构模型及优化
Title:Building and optimizing the molecular structure model of Xingtang lignite
Author:RAN Jingyu, ZHOU Jian
Organization:College of Power Engineering, Chongqing University
Abstract:In order to explore the transformation mechanism of low-order coal, its large molecular structure needed to be obtained and studied. In this paper, based on the analysis of element composition and infrared spectra of Xingtang lignite, we divided the infrared spectral graph into different spectral peaks, and the structure parameters such as H/C, aromatic hydrogen ratio, aromatic carbon ratio and fat hydrocarbon chain length were calculated. ChemDraw 2016 software was used to draw a large molecular structure model, and the element composition of the model and the structure parameters were close to the test value by continuously adjusting the linkage form of each atom. Finally, Gaussian 09 quantum chemistry software and Fourier transform infrared spectroscopy (FTIR) were used to optimize and analyze the molecular structure. The calculated infrared spectra and experiment results were compared and analyzed, finally the molecular formula of Xingtang lignite model could be obtained: C165H162N2O33S3.
Key words:energy chemistry; low-order coal; elemental analysis; Fourier transform infrared spectroscopy; structure model and optimization
发表期数:2018年6月第12期
引用格式:冉景煜,周建. 行唐褐煤分子结构模型构建及优化[J]. 中国科技论文在线精品论文,2018,11(12):1169-1176.


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