Theoretical insight into tar carbonization mechanism

WC Li and BR Wang and T Lu and R Guo and GY Li and JP Wang, CHEMICAL PHYSICS LETTERS, 747, 137373 (2020).

DOI: 10.1016/j.cplett.2020.137373

Molecular dynamics based on reactive force field were applied to investigate tar carbonization mechanism. Simulations results revealed that hydrogen-rich gaseous were firstly released and took hydrogen atoms away. At this point, the rest of carbon atoms existed in the form of carbon chains. Then, carbon chains converted to carbon network and even carbon layers by cross-linking reactions. As intermediates, both of them were in a state of matter intermediate between liquid and solid. Especially, formation of aromatic rings offered the growing point for carbon layers. Increasing total bond order of a certain carbon atom pushed the progress of tar carbonization.

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