燃料化学学报2013，Vol.41Issue(6)：641-648,8.
上湾煤及其惰质组富集物的结构表征与模型构建
Structure characterization and model construction of Shangwan coal and it' s inertinite concentrated
蔺华林 1李克健 1章序文1
作者信息
- 1. 中国神华煤制油化工有限公司上海研究院,上海201108
- 折叠
摘要
Abstract
Shendong Shangwan coal (SDR) and its inertinite concentrated(SDI) from petrographical separation were characterized by 13C-CP/MAS NMR,FT-IR and XPS and their structure unit information was obtained.Based on structure parameters and elemental analysis,macromolecular structure models of SDR and SDI were constructed and 13C chemical shift of the two models was calculated by ACD/CNMR predictor.The results indicate that naphthalene with condensation degrees of 2 is the main form of aromatic carbon in SDR,naphthalene and phenanthrene are those in SDI.The aromaticity of SDI is greater than that of SDR.For SDR and SDI,oxygen atoms are present as carbonyl groups and nitrogen atoms exist in the forms of pyridine and pyrrole.The calculated chemical shift spectrogram of model is well consistent with that of the experimental results.The structural formulas calculated for SDR and SDI are C181H136N2O24 and C186H148N2O22,respectively.关键词
煤/惰质组富集物/13C-NMR/芳香度/模型构建Key words
coal/ inertinite concentrated/ 13C-NMR/ aromaticity/ model construction引用本文复制引用
蔺华林,李克健,章序文..上湾煤及其惰质组富集物的结构表征与模型构建[J].燃料化学学报,2013,41(6):641-648,8.
