Study on reactivity characteristic of TDA droplet group with gaseous phosgene for preparing TDI

•We further studied the novel phosgenation reaction based on flash atomization.•An atomization reaction model was established for high temperature environments.•The toluene diisocyanate yield can reach 97.41%.•The superiority of this method was validated by comparing with gas phase method. Toluene diisocyanate stands as a pivotal chemical, predominantly synthesized through the phosgenation reaction between toluene diamine and phosgene. To address the inherent limitations of existing phosgenation methods, we pioneered a novel phosgenation reaction based on flash atomization and confirmed its feasibility with preliminary theoretical calculations. This manuscript delves deeper into the superiority of this method and refines its reaction parameters. By integrating the discrete phase model with the Eulerian model, we studied the reaction dynamics of droplet sprays, exploring the effects of spray velocity, droplet size, phosgene temperature, and particle size distribution on the reaction. Our results highlight that, with a mean droplet diameter of 70 μm and a spray velocity of 40 m/s, an impressive reaction yield of 97.4 % can be achieved. This research enriches our understanding of the gas–liquid two-phase phosgenation method, setting the stage for its future exploration and potential applications in Toluene diisocyanate and other isocyanate industry.