Simulation of Urethane Reaction for Both Analytical Methods and Formulation Development

摘要

A MATLAB program was written to solve over a dozen ordinary differential equations to model the polyurethane foaming reaction for a rigid foam. The program was able to accurately model temperature profiles of single-polyol polyurethane formulations and was able to accurately predict temperature profiles of mixtures based on pure component kinetic parameters. One application of the program is as an analytical method using Brookfield viscometry. In this application the model is sensitive to both functionality and hydroxyl number is a single analytical procedure. A value of this method is that the performance is directly related to propensity to undergo the urethane reactions. Data are presented on the accuracy of this approach for estimating both functionality and hydroxyl number. Another application of the program is to simulate the foaming process as a means to project how alternative polyols will work in a formulation. This methodology is particularly useful for expediting the adaptation of bio-based polyols in formulations. The ultimate goal is to simulate the foaming process up to and including final foam properties such as thermal conductivity and compressive strength. This initial presentation of the work will not be advanced to the point of predicting a complete set of foam properties.