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Updated: Aug 6, 2026
06:51
Quantitative Analysis by Thermogravimetry-Mass Spectrum Analysis for Reactions with Evolved Gases
Published on: October 29, 2018
Multi-characterization-assisted construction of the molecular structure of high-volatile bituminous coal
Xiang Feng1,2, Youquan Dou1,2, Yuanyuan An3,4
1National Environmental Protection Research Institute for Electric Power Company, Limited, Nanjing, Jiangsu, China.
Plos One
|July 20, 2026
Summary
Researchers elucidated the complex molecular structure of bituminous coal using advanced characterization techniques. This study provides a new method for analyzing coal structure and properties for efficient resource utilization.
Area of Science:
- Chemical Engineering
- Organic Chemistry
- Materials Science
Background:
- Understanding coal molecular structure is key to improving coal resource utilization and structure-property relationship studies.
- Bituminous coal (JSM_C) from Inner Mongolia, China, was selected for detailed molecular analysis.
Purpose of the Study:
- To characterize the elemental composition, carbon skeleton, functional groups, and nitrogen species of JSM_C.
- To establish a reliable method for constructing and verifying complex coal molecular structures.
Main Methods:
- Integrated multi-characterization technologies: elemental analysis, 13C solid-state nuclear magnetic resonance spectroscopy (13C NMR), Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS).
- Developed a "characterization analysis-model construction-simulation verification" paradigm.
- Utilized spectral simulations for NMR and FTIR to validate the constructed molecular model.
Main Results:
- Determined the molecular formula of JSM_C as C176H128O19N2.
- Identified the carbon skeleton as mono-/bi-/tricyclic aromatics linked by aliphatic or oxygen bridges.
- Characterized oxygen functional groups as phenols and ethers, and nitrogen species as pyridine and pyrrole heterocycles.
- Confirmed the reliability of the constructed molecular structure through consistent simulated and experimental spectra.
Conclusions:
- Successfully constructed a complex macromolecular model for JSM_C using an integrated approach.
- The study presents a feasible paradigm for coal molecular structure research, aiding in understanding structure-performance relationships.
- Provides a molecular foundation for developing advanced algorithmic models in coal research and utilization.
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