The CO formation rules of coal were analyzed by a self-developed testing device under ambient temperature. The changes of functional groups caused by oxidation were obtained using Fourier-transform infrared spectroscopy (FTIR). The experimental results showed that CO was generated during the ambient temperature oxidation. The highest concentration level of CO could be 389 ppm. The methylene and aldehyde groups on the side chains were involved in the reaction. For the quantum mechanical approach, we employed the density functional theory with the 6–31 G (d, p) basis set. Density functional theory–based computations interpreted the possible reaction sites on a coal molecule by electronic static potential analysis. The rationality of the predicted reactions was also evaluated by transition state analysis and energy analysis. This research theoretically proved that coal could be oxidized to carbon monoxide under ambient temperatures and gave the possible reaction paths.

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Temperature changes in CO2 foam-fracturing construction can easily affect surfactant foam stability. To investigate the effect of temperature on the foam stability of different types of surfactants, this study measured the foam half-life and viscosity of four typical surfactants, CTAB, LAS-30, HSB1214, and TX-10, using a novel self-designed and built foam performance measurement device. The effects of temperature on foam half-life and viscosity were studied. The results show that as the temperature increased, the half-life shortened, and the viscosity of the liquid phase decreased, which led to a decrease in foam stability. Moreover, using Materials Studio, a type of molecular simulation software, an interfacial model of the foam film was constructed to calculate the IFE and the self-diffusion coefficient of water molecules at 300 ps after the equilibrium of the foam system to investigate the mechanism of temperature influence on the stability of the foam. The results show that, for CTAB, LAS-30, HSB1214, and TX-10, the temperature increases from 15 °C to 45 °C, the IFE is enhanced by −50.05%, −59.10%, −64.21%, and −44.26%, respectively, the interfacial system changes from a low-energy state to a high-energy state, and the interfacial stability decreases. Meanwhile, Dwater increased 1.10-fold, 0.78-fold, 1.43-fold, and 0.64-fold, respectively, which accelerated the diffusion and migration of water molecules, weakened the intermolecular forces, and accelerated the instability of the foam system.

The adsorption of dodecyl trimethyl ammonium bromide (DTAB) on coal can affect the wettability of coal and change the water absorption of coal. After DTAB treatment, the change in the CH4 adsorption capacity of coal is worth further study. To reveal the microscopic mechanism of the influence of DTAB on the CH4 adsorption capacity of coal, we employed the density functional theory (DFT) with the 6-311 G (d, p) basis set. DFT-based computations interpreted the adsorption process of CH4 and DTAB on coal molecules and determined the stable structure, adsorption distance, Mulliken overlapping populations, and adsorption energies of the two adsorption configurations. The results showed that the adsorption energies of CH4 and DTAB on the molecular model of coal were 2.15 and 42.69 kJ/mol and the adsorption stability distances were 0.261 and 0.238 nm, respectively. The DTAB–coal configuration was more stable than the CH4–coal configuration. When there was competitive adsorption between DTAB and CH4 on coal, the coal molecules preferentially adsorb the DTAB. Infrared spectroscopy and adsorption experiments were also carried out, and the calculation results of quantum chemistry are consistent with the experimental results.

To effectively improve the dust reduction rate of fine dust and prevent the occurrence of secondary dust, surfactant-charged water mist dust reduction technology is proposed. First, the water mist induction-charged atomization mechanism was perfected by an induction-charged spray experiment and the optimal atomization-charged voltage was determined to be 10 kV. Second, by surface tension and spray experiments on AEO-9-charged solutions, the lower the surface tension and viscosity of the solution, the better the atomization effect; the best atomization solution was 10 kV and 0.02% AEO-9. Finally, according to an electrostatic adsorption experiment, it was identified that there was an electrostatic interaction between coal dust and charged droplets. The contact angle experiment showed that the contact angle of the AEO-9 droplets decreased by 68.44% compared with water after 3 s of contact with coal dust. The wetting effect of bituminous coal was significantly improved by adding AEO-9 to water. A molecular simulation was used to study the molecular interaction mechanism among the H2O, AEO-9, and bituminous coal molecules. The simulation results showed that AEO-9 was more active than water, it easily interacted with bituminous coal, and the hydrophilic group covered the surface of the bituminous coal molecules, which increased the electrostatic interaction between the water molecules and bituminous coal surface molecules. After adding AEO-9 to H2O, the intermolecular interaction energy of the H2O/AEO-9/bituminous coal system was enhanced more than that of the H2O/bituminous coal system. This study provides the basis for the application of surfactant-charged water mist dust reduction technology.