Exploration and Model-Based Analysis of Reaction Mechanisms Related to the Formation of Methylenedianiline

The synthesis of different isocyanates is a highly energy-intensive and complex process; hence, there is a lot of scope and potential for developing technologies and formulations for sustainable development. However, optimizing the production process requires a model validated with measurement data and describes the real system with sufficient accuracy to achieve significant time and cost savings while improving product quality. Models can support the manufacturing process quickly and accurately, increase the selectivity of products to meet market needs, reduce byproducts and energy consumption, and improve the fluidity of setting key performance indicators (KPIs) to the expected value. Methylenedianiline (MDA) is an intermediate product of the synthesis of methylene diphenyl diisocyanate (MDI), which is formed by a condensation reaction between aniline and formaldehyde in an acidic environment. The conditions of the condensation reaction essentially determine the quantitative and qualitative properties of the final MDI product mixture. The development of a model describing the formation of MDA is therefore considered a critical step. The results show that by increasing the complexity of the model and defining new components and reactions, a better model can be achieved describing the reaction system.