Construction and verification of vitrinite-rich and inertinite-rich Zhundong coal models at the aggregate level: new insights from the spatial arrangement and thermal behavior perspective

Wang, Xiaoling; Wang, Shaoqing; Zhao, Yang; Liu, Yu

doi:10.1039/d2ra08089c

Cited by 5 publications

(2 citation statements)

References 71 publications

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“…ZD-V contains more oxygen-containing functional groups than ZD-I, and the different types of oxygen-containing functional groups will have a great effect on the occurrence for AAEM ions in coal. Based on this, the molecular structure models were constructed, and more modeling construction details can be seen in our previous work …”

Section: Methodsmentioning

confidence: 99%

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Occurrence Modes of AAEMs (Na⁺ and Ca²⁺) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Wang,

Zhao

et al. 2023

ACS Omega

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Zhundong coal is known for its high content of alkali and alkaline earth metals (AAEMs), which greatly influences coal processing and utilization. To reveal the occurrence modes and the effect of AAEM ions on the molecular structures of Zhundong coal, the previously constructed molecular structure models of vitrinite-rich and inertinite-rich Zhundong coal (ZD-V and ZD-I) were selected to simulate using quantum chemical methods. By focusing on Na + and Ca 2+ , the adsorption capacity at different adsorption sites was investigated based on the density functional theory (DFT), and the effects of adsorption of Na + and Ca 2+ on nearby atomic charges, chemical bonds, and molecular orbitals were investigated. Results show that compared with ZD-I, ZD-V contains a more negative electrostatic potential (ESP) distribution and lower bond order, indicating that vitrinite contains more adsorption sites for AAEM ions and exhibits stronger chemical reactivity. Na + and Ca 2+ are easily adsorbed to the most negative ESP with the optimal adsorption site near the carbonyl group (C=O). Compared with adsorbed Na + , Ca 2+ has a smaller adsorption distance from the molecule and a higher adsorption energy. Ca 2+ can transfer more charge than Na + and has more affinity with the coal molecule. Ca 2+ at all adsorption sites is bound to organic molecules by chemisorption, which also reveals the reason for the low water-soluble Ca content in coal at the molecular level. Adsorption of AAEM ions has a more significant effect on the chemical bond of oxygen-containing functional groups near AAEM ions compared to the overall molecular fragments, which makes the nearby chemical bonds (C–O/C=O) decrease in bond order and increase in bond length. Ca 2+ makes the nearby chemical bonds more prone to break than Na + . Additionally, Ca 2+ has a more significant impact on the energy gaps (Δ E gap ) compared to Na + . Adsorption of Ca 2+ near the carbonyl and carboxyl groups leads to a significant decrease in Δ E gap , indicating an enhanced chemical reactivity of coal molecular fragments.

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Section: Methodsmentioning

confidence: 99%

“…Based on this, the molecular structure models were constructed, and more modeling construction details can be seen in our previous work. 33 …”

Section: Methodsmentioning

confidence: 99%

Occurrence Modes of AAEMs (Na⁺ and Ca²⁺) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Wang,

Zhao

et al. 2023

ACS Omega

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Interaction mechanisms of coal macerals during pyrolysis: Insights from TG and Py-GC/MS experiments combined with ReaxFF MD simulations

Wei,

Wu,

et al. 2025

Chemical Engineering Journal

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Molecular structure of coal macerals and thermal response behavior of their chemical bonds obtained by structural characterizations and molecular dynamics simulations

Kuang,

Xie,

et al. 2024

Energy

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Construction and verification of vitrinite-rich and inertinite-rich Zhundong coal models at the aggregate level: new insights from the spatial arrangement and thermal behavior perspective

Abstract: A high fidelity verification method for a molecular model was proposed to construct the aggregate models of vitrinite-rich and inertinite-rich Zhundong coal.

Cited by 5 publications

References 71 publications

Occurrence Modes of AAEMs (Na⁺ and Ca²⁺) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Occurrence Modes of AAEMs (Na⁺ and Ca²⁺) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Interaction mechanisms of coal macerals during pyrolysis: Insights from TG and Py-GC/MS experiments combined with ReaxFF MD simulations

Molecular structure of coal macerals and thermal response behavior of their chemical bonds obtained by structural characterizations and molecular dynamics simulations

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Construction and verification of vitrinite-rich and inertinite-rich Zhundong coal models at the aggregate level: new insights from the spatial arrangement and thermal behavior perspective

Abstract: A high fidelity verification method for a molecular model was proposed to construct the aggregate models of vitrinite-rich and inertinite-rich Zhundong coal.

Cited by 5 publications

References 71 publications

Occurrence Modes of AAEMs (Na+ and Ca2+) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Occurrence Modes of AAEMs (Na+ and Ca2+) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Interaction mechanisms of coal macerals during pyrolysis: Insights from TG and Py-GC/MS experiments combined with ReaxFF MD simulations

Molecular structure of coal macerals and thermal response behavior of their chemical bonds obtained by structural characterizations and molecular dynamics simulations

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Product

Resources

About

Occurrence Modes of AAEMs (Na⁺ and Ca²⁺) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry

Occurrence Modes of AAEMs (Na⁺ and Ca²⁺) and the Effect on the Molecular Structures of Zhundong Coal via Quantum Chemistry