Nguyen Hong Viet - Post-graduate Student, National University of Science and Technology MISiS, Moscow A.V. Kostikova - Research Scientist, National University of Science and Technology MISiS, Moscow V.V. Kozlov - Dr.Sc. (Eng.), Associate Professor, National University of Science and Technology MISiS, Moscow

With the use of the method of quantum-chemical modeling we studied the nanostructure of carbon material (CM) on the basis of the heat-treated polyacrylonitrile. The stability of CM chemical structure was shown to depend on the content of nitrogen and hydrogen atoms in the CM structure unit. An increase of N atoms from 14 to 18 leads to a reduction of the binding energy and to increasing bond length difference, bond (valence) angles, and also promotes structure bending. An increase of hydrogen atoms leads to different changes in the corresponding quantities. The results of model calculations are confirmed by experimental data of the elemental analysis. It is shown that increasing intensity of infrared heating in the range 150 ... 900 ° C gives rise to reducing content of N and H atoms in the CM structure.

 

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