Abstract: Based on the simulation and optimization of the primary hydrocyanation reaction stage in a 100 000 t/a adiponitrile production process via direct hydrocyanation of 1, 3-butadiene, this study presents an improved reaction scheme with optimized process parameters, and investigates the effects of these parameters on the conversion of reactants and the selectivity of the products. The results of the new process indicate that the conversion of 1, 3-butadiene reached 92.9%, while the selectivity for 3-pentenenitrile was 86.7%. Additionally, the new process reduces raw material consumption and the load on subsequent processes.