Molecular simulation and experimental studies on CO 2 and N 2 adsorption to bituminous coal
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RESEARCH ARTICLE
Molecular simulation and experimental studies on CO2 and N2 adsorption to bituminous coal Hongqing Zhu 1 & Song Guo 1
&
Yuyi Xie 1 & Hongru Zhao 1
Received: 5 August 2020 / Accepted: 16 November 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract A coal fire is one of the most serious disasters in coal mining. To improve the efficiency of an inert gas for extinguishing the fire, the adsorption behavior of coal in CO2/N2 mixed gas was investigated in this study. Proximate analysis, ultimate analysis, solidstate 13C nuclear magnetic resonance spectroscopy (NMR), X-ray photoelectron spectroscopy (XPS), and molecular dynamics (MD) were applied to analyze and establish the bituminous coal molecular model. The adsorption behavior of bituminous coal in mixed gas mixtures with different proportions was studied using the bituminous coal model and Materials Studio (MS) software. A self-built coal adsorption experimental system was used for experiments. The adsorption of bituminous coal to CO2 is stronger than that to N2, and there is a competitive adsorption relationship between them. The amount of CO2 adsorbed by the coal gradually increases as the CO2 partial pressure rises, consistent with the Langmuir model. With an increase in CO2 pressure, the total adsorption capacity, which is divided into the rapid increase stage, slow growth stage, and stable stage, also increases. The coal adsorbs 0.5050 cm3/g, 0.7455 cm3/g, 0.9450 cm3/g, 1.0715 cm3/g, and 1.2000 cm3/g for pure N2, 2%, 5%, 7%, and 10% CO2, respectively, in the experiment. The results of the simulation and experiment show the same trend, which means that the injection of a small amount of CO2 into pure N2 will greatly improve the gas adsorption volume of the coal, demonstrating that it is feasible to improve the ability of the coal to absorb mixed gases by changing the gas concentration and consequently to increase the efficiency of inert gas for fire extinguishing and suppression. Keywords Coal fire . Bituminous coal . Coal molecular model . Materials Studio simulation . Adsorption volume . Adsorption experiments
Introduction Coal fire is one of the main threats to the safety of coal mines (Zhu et al. 2020; Song et al. 2020; Elick 2011; Song and Kuenzer 2014). Coal fires not only cause property damage to enterprises, but also threaten personal safety, which finally leads to the waste of resources and environmental pollution. Currently, the widely applied mature technologies for extinguishing fire domestically and internationally are mainly Responsible editor: Tito Roberto Cadaval Jr * Song Guo [email protected] * Hongru Zhao [email protected] 1
School of Emergency Management and Safety Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China
plugging and pressure equalizing fire extinguishing technology, grout fire extinguishing technology, inhibitor fire extinguishing technology (Hao et al. 2018), three-phase foam fire extinguishing technology (Zhou et al. 2006; Lu et al. 2019), inert ga
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