Molecular Model Construction and Evaluation of Jincheng Anthracite

GC Yan and G Ren and LJ Bai and JP Feng and ZQ Zhang, ACS OMEGA, 5, 10663-10670 (2020).

DOI: 10.1021/acsomega.9b03894

Despite its importance, limited representations of the anthracite models have been developed. The first molecular representation of Chinese Jincheng anthracite with the incorporation of diverse molecular structures was constructed based on the available analytical data. Three hundred individual aromatic sheets were first built based on the aromatic fringe distribution obtained from high-resolution transmission electron microscopy. Alkyl chains and nitrogen, sulfur, and oxygen heteroatoms were added in the aromatic skeletons to form diverse anthracite structural units based on C-13 NMR, X-ray photoelectron spectroscopy, and ultimate analyses. Fifty-five different anthracite molecules were formed by covalent cross-linking considering the constraint imposed by the molecular weight distribution of the Jincheng anthracite obtained from laser desorption time-of-flight mass spectrometry (LD-TOF MS). These molecules were packed into a three- dimensional cell to form a Jincheng anthracite model (C7730H3916O133N123 S-25). We showed that the proposed model can provide a reasonable representation of the Jincheng anthracite by comparing the simulated and experimental magnetic resonance spectroscopy, LD-TOF MS, density, and X-ray diffraction data. Because of the large, molecularly diverse structure, many anthracite behavioral processes can be further explored using this model in the future.

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