Farmers simulation download7/5/2023 ![]() ![]() To better understand the chemistry behind the carbonization process of the polyacrylonitrile (PAN)-based precursor fibers and provide a more authentic virtual counterpart of the process-inherited model for process optimization and rational performance design, we develop arrow-pushing reaction routes for primary exhaust gas product (H 2O/H 2/HCN/N 2/tar vapor) formation and a pragmatic kinetics-driven accelerated reaction template for atomistic simulation of the carbonization process overcoming traditional challenges in time scale discrepancy of the reaction–diffusion system.
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