Construction of molecular structure and active site analysis of Zichang coking coal: experimental and computational study

In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and densit...

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Bibliographic Details
Published in:Environmental science and pollution research international 2024-09, Vol.31 (43), p.55648-55662
Main Authors: Zhu, Hongqing, Wang, Houwang, Zhang, Jie, Du, Wenzhou, Niu, Kuo, Duan, Jiahao, Xie, Linhao
Format: Article
Language:English
Subjects:
Aquatic Pollution
Atmospheric Protection/Air Quality Control/Air Pollution
Carbon
Charge distribution
Coal
Coal mining
Coke
Coking
Dynamic structural analysis
Earth and Environmental Science
Ecotoxicology
Electrostatic properties
Energy charge
Energy distribution
Energy levels
Environment
Environmental Chemistry
Environmental Health
Fourier transforms
Hydrocarbons
Low temperature
Molecular dynamics
Molecular structure
NMR
Nuclear magnetic resonance
Oxidation
Oxidation process
Quantum chemistry
Rationality
Research Article
Science
Waste Water Technology
Water Management
Water Pollution Control
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Summary:In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and density for the model was achieved, and the molecular chemical formula was C 199 H 155 O 36 N 3 . The molecular structure optimization and annealing kinetics calculations are based on molecular mechanics (MM) and molecular dynamics (MD). Subsequently, a representative simplified model was constructed using the aromatic structure as the fundamental unit. On this foundation, the electrostatic potential (ESP), atomic charge distribution, and energy level orbitals were analyzed for this simplified model. The outcomes of this research can serve as an essential guide for determining the reaction order of the active categories during the low-temperature oxidation process for ZC coking coal.
ISSN:1614-7499
0944-1344
1614-7499
DOI:10.1007/s11356-024-34891-6