Abstract Co-combustion of coal and biomass offers a promising solution to reduce fossil fuel dependency. This study employs reactive force-field molecular dynamics (ReaxFF MD) to investigate the microscopic effects of temperature and mixing ratio on Zhundong coal–lignin co-combustion. Elevated temperatures significantly enhance the conversion from large molecules to smaller gaseous products (CO2, H2O), suppressing tar formation. Higher coal ratios (3:1, 2:1) favor reduced tar yield and increased gaseous products, indicating synergy. Reaction pathway analysis reveals coal oxidation primarily produces CO2, lignin pyrolysis mainly generates CO, nitrogen atoms yield NO radicals, and sulfur transforms into sulfur-oxygen compounds. These insights facilitate the optimization of coal–biomass combustion technologies.
Li et al. (Thu,) studied this question.