Kinetic Modeling from Early Product Development to Polymerization Process Optimization

Summary: This contribution illustrates how kinetic modeling supports early product development stages under industrial constraints also for smaller scale products. Diisocyanate oligomerization is selected as an example. Data for model parameterization and validation are acquired in kinetic experiments with on-line IR monitoring. Based on these measured data and a proposed reaction scheme for the cyclo-oligomerization of diisocyanates with equal reactivity of both isocyanate groups, two kinetic models differing in level of detail are developed. All experimental trends are described correctly with these kinetic models. A functional group based model is used for parameterization and prediction of conversion profiles. This model version is also applied for assessing working hypotheses on the details of the catalytic cycle and for developing strategies for catalyst and process optimization. A second model takes into account full molecular weight distribution and thus enables prediction of individual oligomer concentrations. Fast assessment of process alternatives is possible with both models.