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Reactive force field (ReaxFF) molecular dynamics simulations of lignite and lignite-CO2 models were performed to investigate the CO formation mechanism of CO2 gasification process of lignite. A C++ program was developed to assess ReaxFF trajectories and to analyze elementary reactions involved in the mechanism. Calculated product distribution and relative amounts of main gas products show good agreement...
Chemical Percolation Devolatilization (CPD) theory was applied to investigate the devolatilization performance of asphalt. On the basis of the original CPD model, algebraic approaches for two chemical structure parameters (i.e., initial intact bridge and char bridge fractions) were modified with the consideration of the structure features of asphalt sample. The 13C NMR analysis data of the sample...
Nitrogen oxide generated by coal oxidation accentuates the greenhouse effect and makes the environment uninhabitable. In this work, two models of lignite were built in order to study the pyrolysis and oxidation processes and the influence of O2 on its nitrogen-transfer mechanism at high temperatures. The structural units of the two models are taken from the lignite model provided by Wolfrum. Reactive...
). The sulfur atoms in these intermediates transform into small sulfur-containing gas molecules. Thus, sulfur atoms in lignite are finally removed by O2 molecules during the oxidation process.
Two structural models for pyrolysis and hydrothermal treatment of lignite were constructed to investigate the impact of water at high temperature on the structure and reaction processes of lignite. The chemical model proposed by Wolfrum was used as the structural unit of the two models. Reactive force field molecular dynamics was employed to simulate the reaction process of the two models at 1000–3000K...
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