Molecular Model Construction and Evaluation of Jincheng Anthracite

Abstract

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 13 C 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 (C 7730 H 3916 O 133 N 123 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.

Study of the Micromechanism of the Effect of Fatty Alcohol Poly(oxyethylene) Ether-9 on the Wettability of Jincheng Anthracite

“…Anthracite was crushed to obtain coal samples with particle sizes below 200 mesh and dried for subsequent experiments. The anthracite model constructed by Professor Zhang was used. , The molecular structure of anthracite is shown in Figure a.…”

“…The anthracite model constructed by Professor Zhang was used. 23 , 24 The molecular structure of anthracite is shown in Figure 1 a.…”

Adsorption Characteristics of Ionic Surfactants on Anthracite Surface: A Combined Experimental and Modeling Study

“…In this investigation, the anthracite model proposed earlier by our team was selected (C 7730 H 3916 O 133 N 123 S 25 ) [44]. The unit cell size of the anthracite model was 5.4 × 4.8 × 5.5 nm 3 (x•y•z), and the model density was 1.43 g/cm 3 .…”

Microscopic Diffusion Characteristics of Linear Alkylbenzene Sulfonates on the Surface of Anthracite: The Influence of Different Attachment Sites of Benzene Ring in the Backbone

“…The simulated helium density of Jincheng anthracite was calculated using Atom Volumes & Surfaces in Material Studios software, helium was used as the detection gas, and the dynamic radius was 0.129 nm [34]. In our previous study [35], the density of Jincheng anthracite measured by experiments was 1.43 g•cm −3 . The true density of the anthracite model calculated by the above method is 1.38 g•cm −3 , which is close to the measured density of 1.43 g•cm −3 .…”