Journal
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
Volume 155, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jaap.2021.105048
Keywords
Char; soot precursors; Secondary reactions; Large-scale ReaxFF MD simulation; Tar radicals; Competitive reactions
Funding
- National Key Research and Development Plan [2016YFB0600302]
- Youth Innovation Promotion Association of the Chinese Academy of Sciences
- Transformational Technologies for Clean Energy and Demonstration in Strategic Priority Research Program of the Chinese Academy of Sciences Grant [XDA21030700]
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The formation of coal char is influenced by its precursor properties and pyrolysis conditions, with an optimal temperature range identified for high yield of light tar and minimal char formation. Through large-scale modeling and long-time simulations, the origins of char precursors and their chemical structure transformation were revealed.
Coal char formation depends on its precursor properties and pyrolysis time-temperature history that has a significant impact on subsequent coal conversion processes and desired tar products. With the intention for getting comprehension of char/soot formation in coal pyrolysis, a simulation strategy combining the pyrolysis simulation for raw coal model and the secondary pyrolysis simulation for nascent tar radical model with ReaxFF MD method was employed. The models around 100,000 atoms were used in order to describe the large char/soot precursors formed and their chemical structure transformation statistically that is only accessible by large-scale model and long-time simulation. The simulations revealed that an optimal condition (1700?1800 K in this case) exists during coal pyrolysis process to produce high yields of light tar and few char/soot formation. The char precursors of C100+ are mostly originated from heavy tar (C14?C40) of recombination of methylene and Car?Car bonds with significant aromaticity increasing at high temperature. The obtained overall competitive spectrum among condensation, stabilization and decomposition reactions at different typical conditions provides a more complete understanding for char/soot formation from the pyrolysis reaction perspective.
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