Simulation aided analysis of polyurethane reaction systems

Abstract

[ACCESS RESTRICTED TO THE UNIVERSITY OF MISSOURI AT REQUEST OF AUTHOR.] Numerous reactions take place within a polyurethane polymerization process. Homogeneous and catalytic reactions occur at the same time and intermediate compounds are formed. As the reaction proceeds, long chains of polymer are formed which drastically affect the kinetics of the reaction. Temperature and viscosity profiles of the reacting mixture are two strong indicators of the extent of reaction and the way the reactions are carried out. Therefore, simulating polyurethane gel and foam systems helps interpret temperature and viscosity profiles and gain insight into the kinetics of the system. Using MATLAB program, a model was introduced which simultaneously solves over 80 ordinary differential equations and provide temperature and viscosity profiles as well as concentration profiles, degrees of polymerization, gel point and foam height for individual formulations. Experimental data was used to validate the code showing the model is fundamentally correct. Simulation results showed good fits to the experimental data providing reaction kinetics of the system. The model was modified to simulate reaction systems with minimal change in kinetic parameters. The model successfully simulates polyurethane polymerization process for both bio-based and petroleum-based polyols. A different version of the code also simulates the formation of bio-based polyols from epoxidized soybean oil.