Study on Molecular Model Construction and Gas Adsorption Simulation of Anthracite in the Qinshui Basin.

Uncovering gas adsorption characteristics of coal at the molecular scale is of great theoretical significance for the study of gas occurrence, coalbed methane exploitation, and carbon dioxide sequestration. In this study, based on proximate analysis, ultimate analysis, 13C nuclear magnetic resonance, and Fourier-transform infrared spectroscopy experiments, the existence forms and relative contents of elements of anthracite in the Qinshui Basin were tested and analyzed, and a macromolecular structure model was constructed. Besides, three types of acidic oxygen-containing functional groups, namely, carboxyl groups, phenolic hydroxyl groups, and lactone groups, were added to the molecular model. Furthermore, CH4 adsorption simulation was conducted on the original molecular model of anthracite and models with three types of acidic functional groups added. The following research results were obtained. The molecular formula of the constructed macromolecular model of anthracite in the Qinshui Basin is C193H138N2O7. The molecular structure of coal becomes more compact and curved after structural optimization and annealing optimization. For the four models, the CH4 adsorption characteristics of coal molecules all conform to the Langmuir equation under the same simulation conditions. Among them, the original model has the largest CH4 adsorption capacity, while the addition of oxygen-containing functional groups reduces the CH4 adsorption capacity to varying extents. The reduction of CH4 adsorption capacity follows the order: adding carboxyl groups > adding phenolic hydroxyl groups > adding lactone groups, which is mainly attributed to the different adsorption heats and adsorptive potential wells triggered by the addition of acidic functional groups in molecules.

Study on Coal Wettability under Different Gas Environments Based on the Adsorption Energy.

Coal seam water injection is a kind of comprehensive prevention and control measure to avoid gas outburst and coal dust disasters. However, the gas adsorbed in the coal seriously influence the coal-water wetting effect. With the deepening of coal seam mining, the gas pressure also gradually increases, but there is still a lack of in-depth understanding of the coal-water wetting characteristics under the high-pressure adsorbed gas environment. Therefore, the mechanism of coal-water contact angle under different gas environments was experimentally investigated. The coal-water adsorption mechanism in pre-absorbed gas environment was analyzed by molecular dynamics simulation combined with FTIR, XRD, and 13C NMR. The results showed that the contact angle in the CO2 environment increased most significantly, with the contact angle increasing by 17.62° from 63.29° to 80.91°, followed by the contact angle increasing by 10.21° in the N2 environment. The increase of coal-water contact angle in the He environment is the smallest, which is 8.89°. At the same time, the adsorption capacity of water molecules decreases gradually with increasing gas pressure, and the total system energy decreases after the coal adsorbs gas molecules, leading to a decrease in the coal surface free energy. Therefore, the coal surface structure tends to be stable with rising gas pressure. With the increase in environmental pressure, the interaction between coal and gas molecules enhances. In addition, the adsorptive gas will be adsorbed in the pores of coal in advance, occupying the primary adsorption sites and thus competing with the subsequent water molecules, resulting in a decline of coal wettability. Moreover, the stronger the adsorption capacity of gas, the more obvious the competitive adsorption of gas and liquid, which further weakens the wetting capacity of coal. The research results can provide a theoretical support for improving the wetting effect in coal seam water injection.

Protective effect of gelatin peptides from pacific cod skin against photoaging by inhibiting the expression of MMPs via MAPK signaling pathway.

Chronic exposure to ultraviolet (UV) irradiation causes skin photoaging. This study was undertaken to identify the anti-photoaging mechanisms of gelatin hydrolysate (CH) derived from pacific cod skin. Quantitative real-time reverse transcription-polymerase chain reaction (qRT-PCR) and ELISA assays were used to investigate the effects of CH on matrix metalloproteinases (MMPs) and the signaling pathways after UV irradiation by using a mice skin photoaging model. The average molecular weight of CH was 1200Da, and 273/1000 residues were hydrophobic, Gly-Pro and Gly-Leu sequences and Arg at C-terminus appeared frequently in CH. CH improved pathological changes of collagen fibers and significantly inhibited collagen content reduction in photoaging skin. Moreover, CH blocked the up-regulated expression of interstitial collagenase (MMP-1), stromelysin 1 (MMP-3), and gelatinase (MMP-9) in photoaging skin. Besides, CH suppressed the activities of MMPs by increasing the contents of tissue inhibitors of matrix metalloproteinases (TIMPs). CH significantly reduced the UV irradiation-dependent up-regulated phosphorylation of ERK and p38 in the mitogen-activated protein kinase (MAPK) signaling pathway. Furthermore, it inhibited the activation of activator protein 1 (AP-1) by down-regulating the mRNA level of c-Jun and c-Fos, which are the two transcription factors responsible for the regulation of MMPs expression. CH can effectively protect against UV irradiation-induced skin photoaging by inhibiting the expression and the activity of MMPs.