Effect of Hydrogen Bonds to Form Complexes for N Active Structures which Contained in Coal and the Ca-Based Inhibitor

Abstract:

Based on the theory of coordinate inhibition three nitrogen-containing active structures of different aromatic in coal were established. Using quantum chemistry calculation method, the effect of hydrogen bonding on the formation of complexes that formed by three nitrogen-containing active structures of different aromatic and inhibitor were calculated in B3LYP/6-311G* levels. The results show that hydrogen bond can make H₂O participation in forming complexes which formed by three nitrogen-containing active structures of different aromatic and metal ions. Hydrogen bonds play a molecular recognition and guiding role in the process of H₂O involved in the formation of complexes. After H₂O participating ligand through hydrogen bonds, the complexes formed Ca-O-H-O four-membered ring structure in the geometrical structures. It Shows that its stability are improved and not easy to contacts with O or reacting. It making coal spontaneous combustion can be well inhibition. After H₂O participating ligand, aromatic change had little effect in stability of the complexes. It shows that different ranks of coal can get better inhibition effect after H₂O participating ligand.

• Periodical: Advanced Materials Research (Volumes 881-883)
• Pages: 118-121
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.881-883.118
• Online since: January 2014
• Authors: Chao Yu Hao, Qing Biao Zhao, Ji Ren Wang, Gui Long Chi
• Keywords: Coal Spontaneous Combustion, Coordination Inhibiting, Hydrogen Bond, Inhibiting Mechanism, Quantum Chemistry

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