Structure characterization and model construction of Shangwan coal and it’s inertinite concentrated

LIN Hua-lin; LI Ke-jian; ZHANG Xu-wen

Volume 41 Issue 06

Jun. 2013

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LIN Hua-lin, LI Ke-jian, ZHANG Xu-wen. Structure characterization and model construction of Shangwan coal and it’s inertinite concentrated[J]. Journal of Fuel Chemistry and Technology, 2013, 41(06): 641-648.

Citation:

LIN Hua-lin, LI Ke-jian, ZHANG Xu-wen. Structure characterization and model construction of Shangwan coal and it’s inertinite concentrated[J]. Journal of Fuel Chemistry and Technology, 2013, 41(06): 641-648.

Citation:

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Structure characterization and model construction of Shangwan coal and it’s inertinite concentrated

China Shenhua Coal to Liquid and Chemical Shanghai Research Institute, Shanghai 201108, China

Received Date: 2012-11-08
Rev Recd Date: 2013-01-16
Publish Date: 2013-06-30

Abstract

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 C₁₈₁H₁₃₆N₂O₂₄and C₁₈₆H₁₄₈N₂O₂₂, respectively.
- coal,
- inertinite concentrated,
- ¹³C-NMR,
- aromaticity,
- model construction

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References(21)

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