Process intensification of tar chemical looping reforming based on ReaxFF reaction kinetics investigation

Traditional chemical processes currently produce tar as a by-product with low efficiency. This paper proposes a novel tar chemical looping reforming (t-CLR) process based on reactive force field (ReaxFF) reaction kinetics investigation to enhance its utilization efficiency. Firstly, the t-CLR process is initially established to determine the optimum operating conditions. Through ReaxFF molecular dynamics (ReaxFF-MD) simulations conducted under above conditions, the activation energies of the fuel reactor, steam reactor, and air reactor are determined to be 63.25 kJ/kmol, 107.85 kJ/kmol, and 159.53 kJ/kmol respectively. By implementing micro-dynamic parameters filling, oxygen carrier recovery, and heat integration, the optimal t-CLR process achieves a 97.60 % recovery rate of the oxygen carrier and reduces external utility consumption by 71.39 %. The comprehensive framework with macro and micro dimensions is established based on the above studies to promote the cleaner production of traditional processes. Finally, the utilization efficiency of tar is efficiently improved through t-CLR technology, which allows for an adjustable C/H ratio in syngas. The t-CLR technology can be applied to the chemical and energy industries by adding value to by-products and optimizing energy utilization. Overall, this work provides important guidance for process intensification, energy conservation, environmental protection, and waste utilization. The study further promotes the development of industrial production in a cleaner and more efficient direction.