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Published on: June 12, 2019
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Differences in Molecular Structure between Vitrinite and Inertinite and Their Impact on Coal Conversion and
Zhifei Liu1,2, Daiyong Cao2, Gaojian Chen2
1China Coal Technology and Engineering Group Corp China Coal Research Institute, Beijing 100013, China.
ACS Omega
|December 18, 2023
Summary
This study reveals that while inertinite coal exhibits higher aromaticity, vitrinite coal evolves faster. Inertinite
Area of Science:
- Coal Science and Chemistry
- Organic Geochemistry
- Materials Science
Background:
- Vitrinite and inertinite are key maceral groups in coal, differing significantly in chemical structure and reactivity.
- Understanding these differences is crucial for optimizing coal conversion processes like coking and gasification, and for developing advanced materials.
- Previous studies have highlighted structural variations, but a detailed comparative analysis across different coal ranks is needed.
Purpose of the Study:
- To compare the chemical structure differences between vitrinite and inertinite across various coal ranks.
- To analyze how these structural differences affect coal transformation and utilization.
- To construct molecular models and simulate their behavior to understand reactivity.
Main Methods:
- Separation of vitrinite and inertinite from three coal samples (high, medium, and low volatile bituminous coal).
- Analysis of aromatic, aliphatic, and cross-linking structures.
- Construction of molecular structure models and simulation of chemical bond parameters and molecular dynamics.
Main Results:
- Inertinite shows higher aromaticity and condensation but vitrinite evolves faster.
- Polycyclic aromatic hydrocarbon content increases with coal evolution; cross-linked structures exhibit significant torsion.
- Ether-oxygen bonds hinder macromolecular breakdown; higher ether carbon in inertinite leads to lower reactivity in coking/gasification but advantages for graphite preparation.
Conclusions:
- Chemical structure variations between vitrinite and inertinite dictate their reactivity and suitability for different applications.
- Inertinite's advanced structure makes it less reactive for conversion but beneficial for coal-based graphite.
- Targeted utilization strategies can be developed based on these maceral-specific structural properties.
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