Coal pyrolysis plays an important role in the clean coal utilization. The heterogeneous nature of coal and the complexity process have made it very difficult to access the comprehensive mechanisms with experiments. Based on a bond-order potential, ReaxFF MD is able to describe the evolving of formation, transition and dissociation of chemical bonds with accuracy close to DFT but reduced computational costs, which is promising for examining coal pyrolysis mechanisms. In this paper, a new methodology rooted in the first GPU-enabled ReaxFF MD simulation program (GMD-Reax) and the cheminformatics based reaction analysis tool (VARxMD) was employed to explore the coal pyrolysis behaviors.
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