Quantum Chemical Application in Inhibitor Suppressed the Spontaneous Combustion of Coal

Abstract:

Coal spontaneous combustion needs to have enough oxygen and heat, on the one hand, water salts inhibitor can isolate from coal exposure to air; on the other hand, water salts inhibitor interact with active groups in coal to form complex, increase the stability of coal and boost the heat of spontaneous combustion of coal. This paper has made use of quantum chemical calculation’s software Gaussian 03 to calculate the complex what coal’s active groups and Ca2+ inhibitor interacted to form, and research the mechanism for inhibitor suppressed the spontaneous combustion of coal.

• Periodical: Advanced Materials Research (Volumes 524-527)
• Pages: 658-661
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.524-527.658
• Online since: May 2012
• Authors: Feng Wei Dai
• Keywords: Coal Spontaneous Combustion, Gaussian 03, Inhibitor, Mechanism, Quantum Chemistry

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