This study investigates the combustion characteristics of non-stick coal using experimental and molecular dynamics methods. A molecular model of non-stick coal was constructed based on XPS and (^{13}C) NMR analyses, and the ReaxFF MD method was employed to simulate combustion under varying temperatures and oxygen levels. Combustion progresses through distinct stages, including water evaporation, thermal decomposition, and burnout, with an ignition temperature of 379.14°C. The study found that higher temperatures and oxygen concentrations enhance the production of combustion radicals (H, O, OH) and major products (CO, CO₂, H₂O). Free radicals primarily arise from the decomposition of small molecular compounds, driving the formation of CO, CO₂, and H₂O through polymerization and decomposition pathways. These findings provide insights into optimizing coal combustion processes while addressing emissions, contributing to the broader goal of reducing carbon impacts in energy production.
For more details, please continue reading the full article under the following link:
https://www.nature.com/articles/s41598-024-77128-9
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Many thanks for your interest and consideration,
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Technical Consultant and EU Representative of Virtual Lab Inc., the parent company of the Materials Square platform
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Email: gabriele@simulation.re.kr
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