俾路支褐煤有机结构特征及大分子模型构建  

Organic structure characteristics and macromolecular model construction of Balochistan lignite

作　　者：任媛 莫文龙[1,2] 马亚亚 郭佳 魏贤勇[4] AKRAM Naeem REN Yuan;MO Wenlong;MA Yaya;GUO Jia;WEI Xianyong;AKRAM Naeem(State Key Laboratory of Corbon Based Energy Resource Chemistry and Utilization,College of Chemical Engineering,Xinjiang University,Urumqi830046,China;Xinjiang Key Laboratory of Clean Coal Transformation and Chemical Process,College of Chemical Engineering,Xinjiang University,Urumqi830046,China;Xinjiang Energy Co.,Ltd.,Urumqi830000,China;Key Laboratory of Coal Processing and High Efficiency Utilization,Ministry of Education,China University of Mining and Technology,Xuzhou221116,China;School of Chemical Engineering,Minhaj University Lahore,Lahore54000,Pakistan)

机构地区：[1]新疆大学化工学院省部共建碳基能源资源化学与利用国家重点实验室,新疆维吾尔自治区乌鲁木齐830046 [2]新疆大学化工学院煤炭清洁转化与化工过程新疆维吾尔自治区重点实验室,新疆维吾尔自治区乌鲁木齐830046 [3]新疆能源(集团)有限公司,新疆吾尔自治区乌鲁木齐830000 [4]中国矿业大学煤炭加工与高效利用教育部重点实验室,江苏徐州221116 [5]明哈吉大学拉合尔分校化工学院,巴基斯坦旁遮普拉合尔54000

出　　处：《洁净煤技术》2024年第6期75-84,共10页Clean Coal Technology

基　　金：新疆维吾尔自治区区域协同创新专项资助项目(2022E01057);新疆能源(集团)有限责任公司科技研发资助项目(BSH202402)。

摘　　要：以巴基斯坦俾路支褐煤(BL)为研究对象,由元素分析得出BL化学式为C_(167)H_(130)O_(53)N_(2)S。经X射线光电子能谱(XPS)分析BL有机结构中氧、氮和硫元素存在形式。利用傅里叶变换红外光谱(FT-IR)研究BL有机结构中主要官能团特征,-CH和-CH^(2)为BL脂肪族结构中主要官能团。BL中苯环主要取代形式为三取代和四取代。运用核磁共振光谱(^(13)C-NMR)探究BL有机结构碳骨架结构。BL分子结构中,芳香桥碳与周碳之比X_(BP)为0.21,碳主要由芳香碳和脂肪碳2部分构成,其中脂肪碳质量分数53.23%,芳香碳占比41.93%。芳香结构以苯环和萘环为主,氧主要以羧基、羰基、醚氧和酚羟基形式存在,而氮主要以吡咯氮形式存在,硫主要为噻吩。建立BL二维分子结构模型,通过Materials Studio对其进行加氢饱和,构建BL分子模型三维立体结构,进一步优化所得分子模型,空间效果显著,得到能量最低的BL三维结构模型,发现范德华能是BL分子结构稳定的关键因素。通过计算得到的BL模型结构^(13)C NMR谱图与试验所测谱图基本一致,验证了所构建BL结构模型的合理性。Taking Balochistan lignite(BL)in Pakistan as the research object,the chemical formula of BL is C_(167)H_(130)O_(53)N_(2)S according to element analysis.The existing forms of oxygen,nitrogen and sulfur in BL organic structure were analyzed by X-ray photoelectron spectros-copy(XPS).The characteristics of the main functional groups in the organic structure of BL were studied by Fourier transform infrared spectroscopy(FT-IR).The main functional groups in the aliphatic structure of BL are-CH and-CH_(2).The main substituted forms of benzene ring in BL are trisubstituted and tetra substituted.The carbon skeleton structure of BL organic structure was explored by ^(13)C-NMR.In the molecular structure of BL,the ratio of aromatic bridge carbon to pericarbon X_(BP) is 0.21,and the carbon is mainly com-posed of aromatic carbon and fatty carbon,of which the mass fraction of fatty carbon is 53.23%,and the proportion of aromatic carbon is 41.93%.The aromatic structure is mainly benzene ring and naphthalene ring,oxygen is mainly in the form of carboxyl,carbonyl,ether oxygen and phenolic hydroxyl,while nitrogen is mainly in the form of pyrrole nitrogen,and sulfur is mainly thiophene.A two-dimension-al molecular structure model of BL was established.The three-dimensional structure of BL molecular model was constructed by hydrogena-tion saturation through materials studio,and the molecular model was further optimized.The space effect is significant,and the BL three-dimensional structure model with the lowest energy is obtained.It is found that van der Waals energy is the key factor for the stability of BL molecular structure.The calculated ^(13)C-NMR spectra of BL model structure are basically consistent with the experimental spectra,which verifies the rationality of the BL structure model.

关 键 词：褐煤 分子结构 核磁共振碳谱 红外光谱 X射线光电子能谱 

分 类 号：TQ533[化学工程—煤化学工程]