The relationship between pyrolysis experimental temperatures and reactive molecular dynamics simulations of coal group components

Reactive molecular dynamics simulations are a valuable method for exploring the molecular mechanisms of coal pyrolysis. During these simulations, researchers often employ higher temperatures than those used in experimental conditions to overcome the time-scale differences between simulations and experiments. This raises concerns about whether the chemical reactions observed at elevated temperatures in simulations accurately represent those in experimental settings and whether the pyrolysis mechanisms obtained from simulations can be trusted. This study aims to clarify the pyrolysis mechanisms at high simulation temperatures, establish a link between simulation and experimental temperatures, and convert simulated temperatures to their experimental counterparts. By comparing simulated and experimental weight loss curves, a linear correlation between the two temperature scales was identified. Modifying the pyrolysis kinetic parameters in the simulation based on this correlation resulted in parameters that closely matched experimental pyrolysis kinetics, confirming the consistency between simulated and experimental temperatures. This research presents a reliable method for converting simulated temperatures to experimental equivalents, bridging the time-scale gap and improving the accuracy of ReaxFF molecular dynamics simulations in studying coal pyrolysis mechanisms.