Structural model of C100H79O7NS coal organic mass was obtained within density functional theory in the localized orbital basis set using the B3LYP hybrid functional. The model was compared with the known experimental ...Structural model of C100H79O7NS coal organic mass was obtained within density functional theory in the localized orbital basis set using the B3LYP hybrid functional. The model was compared with the known experimental data for coal of different grades and its sorption properties were studied with respect to CH4, CO2 and H2O. It has been shown that macromolecule of coal organic mass has bulk structure with a pore inside it. Interaction between coal and CH4 molecules consists of typical physical adsorption with oligomer formation on the pore border, physical adsorption with elements of chemical adsorption was also observed between coal and H2O molecules. Interaction between coal and H2O molecules included both physical and chemical adsorbion.展开更多
The reaction of vinyl radicals with oxygen was investigated by Time-Resolved Fourier Transform infrared emission spectroscopy. The radicals were produced by the pulsed laser photolysis of C2H3Br at 248 nm. Vibrational...The reaction of vinyl radicals with oxygen was investigated by Time-Resolved Fourier Transform infrared emission spectroscopy. The radicals were produced by the pulsed laser photolysis of C2H3Br at 248 nm. Vibrationally excited products of H2CO（v1）, HCO（v3）, CO2（v3, v）, CH3（v3）, C2H2（v3）, HO2（v1）, C2H2O2（v3+v11）, CO（v） formed in the C2H3+O2 reaction have been observed. Four elementary reaction channels have been verified.展开更多
文摘Structural model of C100H79O7NS coal organic mass was obtained within density functional theory in the localized orbital basis set using the B3LYP hybrid functional. The model was compared with the known experimental data for coal of different grades and its sorption properties were studied with respect to CH4, CO2 and H2O. It has been shown that macromolecule of coal organic mass has bulk structure with a pore inside it. Interaction between coal and CH4 molecules consists of typical physical adsorption with oligomer formation on the pore border, physical adsorption with elements of chemical adsorption was also observed between coal and H2O molecules. Interaction between coal and H2O molecules included both physical and chemical adsorbion.
文摘The reaction of vinyl radicals with oxygen was investigated by Time-Resolved Fourier Transform infrared emission spectroscopy. The radicals were produced by the pulsed laser photolysis of C2H3Br at 248 nm. Vibrationally excited products of H2CO（v1）, HCO（v3）, CO2（v3, v）, CH3（v3）, C2H2（v3）, HO2（v1）, C2H2O2（v3+v11）, CO（v） formed in the C2H3+O2 reaction have been observed. Four elementary reaction channels have been verified.
