Quantum chemistry study on inhibition of coal spontaneous combustion based on anti-gastric acid bionics: Na+, Mg2+ inhibition and CO2 inerting

Abstract

In view of the limitations of single means of inhibiting coal spontaneous combustion and the lack of research on the joint mechanism of different inhibition means, this paper constructed a joint oxygen shielding structure based on the bionic principle that gastric mucosa and gastric mucus cooperate with each other to resist gastric acid and prevent gastric acid from eroding the gastric wall, and studied the microscopic mechanism of joint inhibition of coal spontaneous combustion by using Na+, Mg2+ blocking and CO2 inerting at the same time. In this paper, the change of CO2 adsorption strength before and after ionic inhibition is used to demonstrate that the two have a synergistic effect of inhibiting coal spontaneous combustion, and the micro-mechanism of the combination of these two means is not seen in related studies. In addition, this paper also made detailed quantum chemistry simulation calculations on the water absorption of ions, the existence of coordination bonds, and the chemical stability of coal molecules after inhibition, which is a refinement and supplement to the theory of coordination inhibition. The results showed that the coal molecules themselves were attractive to water, with an adsorption energy of -12.43 kJ/mol; the adsorption strength of coal molecules to water after Na+ inhibition was more than four times of that before the inhibition, at -53. 65 kJ/mol, and the effect of Mg2+ was even better, with the adsorption energy to water increasing to -180.98 kJ/mol, and from the point of view of adsorption of water, the ions exhibited a positive coal spontaneous combustion inhibition effect. The inhibitory effect of Na+ on aldehyde group is stronger than that of Mg2+; the initial adsorption energy between CO2 and coal molecules was -12.34 kJ/mol, and the adsorption energy between the coal molecular structure and CO2 after ionic inhibition was -18.12 kJ/mol ∼ -28.62 kJ/mol, which was significantly enhanced compared with that before the inhibition, suggesting that the combination of the two means can synergistically inhibit spontaneous combustion of coal, and the synergistic effect of Mg2+ with inert gases is stronger than that of Na+.