Construction of a Macromolecular Structure Model for Zhundong Subbituminous Coal

Lin, Qian; Tao, Chao; Xue, Jinkai; Guo, Feiqiang; Jia, Xiaopeng; Yan, Weijie

doi:10.1016/j.molstruc.2021.131496

Cited by 45 publications

(8 citation statements)

References 34 publications

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“…Both KOS and ZSBC have a wide and gentle peak near 3700–3300 cm –1 , and the peak area is large. This peak is attributed to −OH, indicating that there might be some phenols, alcohols, et al produced in the pyrolysis process …”

Section: Resultsmentioning

confidence: 99%

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Copyrolysis and Cocombustion Performance of Karamay Oily Sludge and Zhundong Subbituminous Coal

Feng

Liu

et al. 2022

ACS Omega

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Karamay oily sludge (KOS), Zhundong subbituminous coal (ZSBC), and their equal mass mixture (M KOS/ZSBC) were selected as the research samples, and composition characteristics and pyrolysis performance of KOS, ZSBC, and its mixture were investigated by means of various analytical methods. Results showed that yields of fixed carbon and volatile matter from ZSBC are higher than those from KOS, and the content of moisture in ZSBC is also higher; most of the components in KOS are inorganic minerals, with the ash yield of 71.4%, and the fixed carbon yield of nearly 0. According to Fourier transform infrared spectrometer (FTIR) analysis, the types of functional groups in KOS and ZSBC are basically the same, while the contents of which are different. Thermogravimetry-differential thermogravimetry (TG-DTG) analysis indicated that the mass loss of ZSBC, KOS, and M KOS/ZSBC are 41.1%, 25.7%, and 32.8% with a heating temperature up to 990 °C, respectively. By analyzing the theoretical pyrolysis and combustion TG-DTG profiles of M KOS/ZSBC and the measured composition of the flue gas produced during the tested processes, it is found that the mixture of oily sludge and coal helps generate remarkable combustible gases with significantly reduced CO2, indicating that there is an effective “synergistic effect” between KOS and ZSBC. Based on the Coats–Redfern (CR) model, in the main pyrolysis temperature range, when the reaction order is selected as 1, the kinetic fitting effect of pyrolysis and combustion profiles for ZSBC is better, with the correlation coefficient R 2 > 0.98. While for KOS and M KOS/ZSBC, in N2 atmosphere, the fitting effect is satisfactory as the reaction order is set to 5, in air atmosphere, the better fitting effect is considered that reaction order is selected as 1.

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Section: Resultsmentioning

confidence: 99%

“…This peak is attributed to −OH, indicating that there might be some phenols, alcohols, et al produced in the pyrolysis process. 25 3.3. FTIR Semiquantitative Analysis.…”

Section: Ftir Analysismentioning

confidence: 99%

Copyrolysis and Cocombustion Performance of Karamay Oily Sludge and Zhundong Subbituminous Coal

Feng

Liu

et al. 2022

ACS Omega

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“…To obtain locally optimal molecular configurations, all amorphous cells were first subjected to geometry optimisation. 23 A smart algorithm was chosen for this optimisation method, its energy convergence accuracy was set to 0.001 kcal/mol, and the minimum energy configuration was selected for the subsequent MD simulation. The optimized amorphous cells were annealed to reduce the overall energy of the model and eliminate the structural irrationalities generated during modeling, improving the stability and three-dimensionality for the subsequent dynamics simulations.…”

Section: Simulationmentioning

confidence: 99%

Compatibility analysis between natural rubber/polybutadiene rubber and protective waxes based on experiments and materials studio simulations

Jiang,

Li,

Yong

2024

J of Applied Polymer Sci

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Protective waxes are typically mixtures of paraffin and microcrystalline waxes that retard the aging of unsaturated rubbers and are widely used in rubber products. The wax solubility of rubber products is important for understanding the migration behavior and film formation of waxes and determining the appropriate wax content in rubber compounds. In this article, protective waxes were applied to natural rubber (NR)/polybutadiene rubber (BR) based sidewall rubber and the compatibility between NR and BR and the protective wax dissolution in these rubbers were investigated with a focus on the former investigation through Materials Studio simulations. It was found that the simulation results are strongly correlated with the wax migration test results on compounded and cured rubber at different NR/BR mass ratios. Blends and mesoscopic dynamics simulations yielded good compatibility between NR and BR and favorable blend morphology. By analyzing the solubility parameter, R value, mean square displacement and diffusion coefficient of wax chains with different lengths in the NR/BR matrix, the mechanism and reasons for the wax precipitation variation of protective waxes at varying NR/BR mass ratios were analyzed from a microstructural point of view, which provides strong theoretical support for the design of the molecular structure of protective waxes.

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“…The HB absorption bands (3600−3100 cm −1 ) of the calculated spectra were narrower than the experimental spectra, with 1−2 sharp peaks. This result had also been observed in the studies conducted by Jia 48 and Qian 49 et al This is because the calculated spectra were obtained from a single molecule, and the HBs were formed by intramolecular functional groups (three HBs were formed in the lignite structure model and one HB was formed in the bituminous coal and anthracite structure model, as shown in Figure 10d−f), without multiple molecular interactions. Therefore, the calculated spectra showed only free hydroxyl groups and a few types of HB peaks in this zone.…”

Section: Coal Structure Modelsmentioning

confidence: 99%

Chemical Structure Characteristics and Model Construction of Coal with Three Kinds of Coalification Degrees

Wang,

Xing,

Shi

et al. 2023

ACS Omega

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The coal structure is extensively used for studying the properties of coal, and the construction of accurate and reliable coal structure models can promote these researches. In this study, Fourier transform infrared (FTIR) spectroscopy and X-ray diffraction (XRD) were used to analyze the changes in the coal structure as a function of the coalification degree, and a semiquantitative model construction method based on FTIR, XRD, and X-ray photoelectron spectroscopy (XPS) analyses was proposed. With an increase in the coalification degree, the size of the aromatic cores in the coal increased. During the conversion from lignite to bituminous coal, the content of aliphatic structures increased, while the content of oxygen-containing functional groups (OFGs) significantly decreased. Conversely, during the conversion from bituminous coal to anthracite, the content of aliphatic structures decreased while the content of OFGs slightly increased. The calculated FTIR spectra of the coal structure models were consistent with the experimental FTIR spectra, which confirmed the accuracy of the models. Furthermore, the models successfully explained the microscopic mechanism underlying the differences in the wettability of the coal samples with varying coalification degrees. The construction method and coal structure models in this study will be more widely applied in future research.

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Construction of a Macromolecular Structure Model for Zhundong Subbituminous Coal

Cited by 45 publications

References 34 publications

Copyrolysis and Cocombustion Performance of Karamay Oily Sludge and Zhundong Subbituminous Coal

Copyrolysis and Cocombustion Performance of Karamay Oily Sludge and Zhundong Subbituminous Coal

Compatibility analysis between natural rubber/polybutadiene rubber and protective waxes based on experiments and materials studio simulations

Chemical Structure Characteristics and Model Construction of Coal with Three Kinds of Coalification Degrees

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