Understanding the co-pyrolysis behavior of sub-bituminous coal and lignin not only contributes to the efficient and clean use of coal but also enables low carbon emissions. The behavior and product evolution of pure coal, pure lignin, and co-pyrolysis systems under isothermal and non-isothermal conditions were explored using reactive force field molecular dynamics (ReaxFF MD) simulation. Through multiple isothermal simulation processes, the co-pyrolysis system showed an inhibition effect, promoting the generation of heavy compounds and inhibiting the generation of tar and gas. The inhibition effect at 2400 K was the most significant in the pyrolysis period. A similar phenomenon was found in the non-isothermal pyrolysis process at 2 K/ps. In addition, the H2 yield under non-isothermal conditions was lower than the calculated value. By distinguishing the same element from different sources, there were three types of H2 (Hcoal2, HcoalHlignin, and Hlignin2). Subsequently, the H atoms in lignin prefer to produce H2 than that in coal during co-pyrolysis. Finally, we further explored the evolution behavior of the configurations during the pyrolysis of non-isothermal coal and lignin systems. These findings enrich the theoretical information on the interaction between coal and lignin, providing the behavior of Hcoal and Hlignin atoms in the co-pyrolysis system.
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