Abstract
The quantum-chemical characteristics of molecules in coal’s organic mass, water, and complexes formed in the interaction of the coal surface with water are calculated. Results obtained by semiempirical root-mean-square calculation indicate that water and the compound simulating the structure of coal’s organic mass are rigid. The functional groups of the coal’s organic mass capable of displacing the electron density are nucleophilic centers and are capable of forming electrophilic centers.
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Original Russian Text © V.N. Petukhov, Kh.Ya. Girevaya, D.A. Kubak, T.A. Girevoy, 2013, published in Koks i Khimiya, 2013, No. 8, pp. 26–33.
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Petukhov, V.N., Girevaya, K.Y., Kubak, D.A. et al. Interaction of the coal surface with water. Coke Chem. 56, 292–298 (2013). https://doi.org/10.3103/S1068364X13080061
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DOI: https://doi.org/10.3103/S1068364X13080061