Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions

In this manuscript, we use a combination of Car–Parrinello molecular dynamics (CPMD) and ReaxFF reactive molecular dynamics (ReaxFF-MD) simulations to study the brown coal–water interactions and coal oxidation. Our Car–Parrinello molecular dynamics simulation results reveal that hydrogen bonds dominate the water adsorption process, and oxygen-containing functional groups such as carboxyl play an important role in the interaction between brown coal and water. The discrepancy in hydrogen bonds formation between our simulation results by ab initio molecular dynamics (CPMD) and that by ReaxFF-MD indicates that the ReaxFF force field is not capable of accurately describing the diffusive behaviors of water on lignite at low temperatures. The oxidations of brown coal for both fuel rich and fuel lean conditions at various temperatures were investigated using ReaxFF-MD simulations through which the generation rates of major products were obtained. In addition, it was observed that the density decrease significantly enhances the generation of gaseous products due to the entropy gain by reducing system density. Although the ReaxFF-MD simulation of complete coal combustion process is limited to high temperatures, the combined CPMD and ReaxFF-MD simulations allow us to examine the correlation between water adsorption on brown coal and the initial stage of coal oxidation.

Influence of High Temperature Thermal Radiation on the Transition Characteristics of Coal Oxidation and Spontaneous Combustion

In the goaf of the coal mine, there will be some high-temperature points before or during the fire. Under certain conditions, these high-temperature points will radiate heat to the surrounding coal in the form of thermal radiation, which, in turn, may also ignite the coal. Taking this situation into consideration, this study aims to investigate the influence of high-temperature thermal radiation on the transformation characteristics of coal oxidation and spontaneous combustion using the high-temperature thermal radiation method. The results show that an increase in thermal radiation value reduces the ignition time of coal gradually. The peak heat release rate, total heat release, peak smoke release rate, and total smoke release gradually increase. Additionally, the total carbon monoxide release reduces gradually, and the peak carbon dioxide production rate increases gradually. It is worth noting that as the heat radiation value increases, the peak value of CO production rate of lignite and bituminous coal is noted to decrease gradually, whereas that of anthracite increases gradually. The total carbon dioxide emissions of bituminous coal and anthracite increased gradually, whereas the total carbon dioxide emissions of lignite increased firstly and then decreased. This work proposes a novel method to study the coal oxidation and spontaneous combustion by a widely-recognized combustion apparatus.

Research on the Damping Performance of Mining Highly Efficient Water-Retaining Colloidal Material Against the Spontaneous Combustion of Coal

In order to solve the shortcomings of the traditional mining anti-extinguishing gel material such as low strength and poor water retention, a high hydrocolloid anti-extinguishing material was developed with sodium alginate and light calcium carbonate as the base material and gluconolactone as the retarder, which was mixed and reacted. The base material ratio of highly efficient water-retaining colloidal material for coal void filling was determined as 2% SA + 0.5% PCC + 1% GDL with a moulding time of 4.5 min, while the base material ratio of highly efficient water-retaining colloidal material for extinguishing high temperature fires was 2.5% SA + 1% PCC + 1% GDL with a moulding time of 2.5 min. The highly efficient water-retaining colloidal material was found to reduce the concentration of signature gas and delay the characteristic temperature point and increase the activation energy of coal oxidation, which indicates that the highly efficient water-retaining colloidal material can effectively inhibit the spontaneous combustion process of coal at low temperature stage. Infrared spectroscopy experiments were conducted to investigate the microscopic resistance mechanism of the highly efficient water-retaining colloidal material, and the results showed that the highly efficient water-retaining colloidal material mainly reduce the activity of Ar-C-O-, -COO-, -CH3, -CH2 and -OH in coal to inhibit the spontaneous combustion of coal.

Mechanism of Fire Prevention with Liquid Carbon Dioxide and Application of Long-Distance Pressure-Holding Transportation Technology Based on Shallow Buried and Near-Horizontal Goaf Geological Conditions

Shallow burial, very close coal seam groups, and spontaneous combustion are typical characteristics of most coal seams in the Shendong mining area, China. With the continuous extension of the production level of various mines, some mining areas have gradually shown complex production conditions including multiple types of fire forms such as those in coal fields, small kilns, and multilayer mined-out and hidden high-temperature areas, resulting in fire control difficultly and posing threats to safety. With the aim of limiting the above problems, in this work, the liquid carbon dioxide fire prevention technology is focused on. Phase change and migration law of CO2 in the goaf are studied. Through the study on the influence of the use of liquid CO2 on the cooling law of high-temperature coal and on its spontaneous combustion characteristics and through thermal analysis experiments, it was observed that the porosity of loose coal has a significant impact on the cooling effect of carbon dioxide. Moreover, it was emphasized that the higher the CO2 concentration, the higher the rise in temperature of coal oxidation, and the increase of CO2 concentration was able to affect apparent activation of coal oxidation, leading to a theoretical basis to explain the effect of CO2 in inhibiting coal spontaneous combustion. The utilization of Fluent numerical modeling allowed us to simulate the diffusion radius of liquid CO2 injected into the goaf, to study the effective inerting radius of liquid CO2 on the left coal in the goaf. After comprehensive analysis of experiments and numerical simulations, appropriate equipment and process flow are selected and designed. Taking the Huojitujing well of Daliuta Coal Mine in Shendong mining area as the industrial test site, an intelligent pressure-holding transportation of liquid CO2 in the 1000 m transportation pipeline was developed. The surface liquid CO2 infusion capacity was 20 t/h, and the pressure-holding interval at the end of the transportation pipeline was determined to be 1.0–2.3 MPa. The maximum diffusion radius of the mined-out area is 300 m under the effect of positive air flow and self-expansion and diffusion of CO2 gas in the roadway. Under the influence of reverse wind flow and self-expansion and diffusion, the diffusion radius of the goaf is 150 m, and the maximum storage time of gaseous CO2 in the goaf is 27 h. Liquid CO2 was injected into the area with relevant presence of CO, an indicator of possible fires. Practice has proved that, after 65 hours and two perfusion processes, the CO concentration dropped from 790 ppm to 41 ppm, which indicates that liquid CO2 has a significant effect on fire prevention.