ReaxFF-based molecular dynamics simulation of the initial pyrolysis mechanism of lignite
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DOI: 10.1016/j.fuproc.2019.106147
Abstract: Abstract In this paper, a series of ReaxFF molecular dynamics (ReaxFF-MD) simulations were employed to explore the characteristics of pyrolysis products, transformation behavior of major elements, and thermal decomposition mechanism of lignite. The results suggest… read more here.
Keywords: pyrolysis mechanism; molecular dynamics; mechanism; reaxff based ... See more keywords