High-temperature pyrolysis modeling of a thermally thick biomass particle based on an MD-derived tar cracking model

Biomass pyrolysis in the thermally thick regime is an important thermochemical phenomenon encountered many different types of reactors. In this paper, a particle-resolved algorithm for biomass particle during high-temperature established by using reactive molecular dynamics (MD) and computational fluid (CFD) methods. The temperature gradient inside computed with heat transfer equation, multiphase flow used to simulate advection/diffusion both outside particle. Besides, influence intraparticle on primary yields, multistep kinetic scheme used. Moreover, new tar decomposition model developed dynamic simulations where every species cracks under high temperature. integrated evaluated against experiment centimeter-sized beech wood at 800–1050 °C. simulation results show remarkable improvement light gas yields compared simplified cracking model. Meanwhile, MD also gives more reasonable prediction yield history, which avoids appearance unrealistically peak values initial stage pyrolysis. Based results, roles secondary are studied. Finally, assess residence time several other factors impacting