Citation: Dian-Kai ZHANG, Yan-Hong LI, Li-Ping CHANG, Chang-Yu ZI, Yuan-Qin ZHANG, Guo-Cai TIAN, Wen-Bo ZHAO. Construction of the Molecular Structure Model of the Zhaotong Lignite Using Simulation and Experiment Data[J]. Chinese Journal of Structural Chemistry, ;2022, 41(3): 220313. doi: 10.14102/j.cnki.0254-5861.2011-3293 shu

Construction of the Molecular Structure Model of the Zhaotong Lignite Using Simulation and Experiment Data

a.
Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650500, China
b.
Key Laboratory of Coal Science and Technology, Taiyuan University of Technology, Ministry of Education and Shanxi Province 030024, China
c.
State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China

Corresponding author: Yan-Hong LI, liyh_2004@163.com
Received Date: 23 June 2021
Accepted Date: 20 August 2021

Fund Project: the National Natural Science Foundation of China 21766013Analysis and Testing Foundation of Kunming University of Science and Technology 2020M20192208021

Figures(6)

Aiming to better understand the physiochemical properties of lignite, we select Zhaotong lignite as object and adopt simulation and experiment data to construct its molecular structure. Firstly, the important parameters including carbon skeleton, valence state and functional group of the sample are obtained by ultimate analysis, ¹³C NMR, XPS and Py-GC/MS. Results indicate that the ratio of aromatic carbon and aromatic bridge carbon to surrounding carbon of the sample are 40.32% and 0.14, respectively. Such results imply that the aromatic structure of the sample is dominated by benzene and naphthalene. Moreover, the ratio of aliphatic carbon is 51.55%, and the aliphatic structure is mainly comprised by methyl, methylene, quaternary carbon and oxygen-aliphatic carbon. Oxygen atoms principally exist in ether, carbonyl and carboxyl groups, of which ether accounts for 70.2%. Additionally, the contents of pyridine, pyrrole and quaternary nitrogen are 25.2%, 46.3% and 13.0%, respectively. Based on the aforementioned results, the molecular structure model of Zhaotong lignite is constructed by the method of computer-aided molecular design. Subsequently, the molecular formula of Zhaotong lignite is calculated as C₁₈₃H₂₁₁O₅₅N₄. Finally, in order to verify the reasonability of the constructed model, the ¹³C NMR of the molecular structure model is simulated by employing the basis set of GIAO/6-31G at the Gaussian 09 computing platform. These simulated results agree well with the experimental ones, which suggests that the molecular structure model of Zhaotong lignite is accurate and reasonable.
- molecular structure model,
- Zhaotong lignite,
- simulated ¹³C NMR,
- molecular simulation
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