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Simulation of Catalyzed Urethane Polymerization: An Approach to Expedite Commercialization of Bio-based Materials

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Abstract

A MATLAB program was developed to simulate polyurethane foaming reaction. Key reactions (including isocyanate–polyol and isocyanate–water) and dozens of primary side reactions were taken consideration into the simulation of polymerization. The model tracks reaction rates, component concentration profiles and the temperature profile for the reactions under different conditions respect to different catalyst types, amount of catalyst loading, reaction temperature and the reactivities of the monomers with each other. Tin based catalysts and amine based catalysts were applied into gel and foam recipes separately to evaluate the impact of each catalyst on both gel and blow reactions. The model predicts performances of diverse foam recipes and can be effective for “sensitivity studies” useful in designing form formulations. The simulations have been validated for estimating catalyst loadings, identifying the tradeoff between higher catalyst loadings versus preheating of reagents, and providing insight into fundamental mechanisms/reactions.

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Acknowledgments

The authors thank the United Soybean Board for financial support of the experimental studies used to validate the modeling work. The authors thank FSI. Company providing foam formulas and technology support. The authors thank Galata Chemicals LLC providing tin based catalysts and preliminary experimental data. None of the authors has conflicts of interest with companies producing RUBINATE M isocyanate, Poly G76-635, Voranol 360, Jeffol R315x, TCPP and Momentive L6900.

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Authors and Affiliations

  1. Department of Chemical Engineering, University of Missouri-Columbia, W2033 Lafferre Hall, Columbia, MO, 65211, USA

    Yusheng Zhao & Galen J. Suppes

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  1. Yusheng Zhao
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  2. Galen J. Suppes
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Correspondence to Yusheng Zhao.

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Zhao, Y., Suppes, G.J. Simulation of Catalyzed Urethane Polymerization: An Approach to Expedite Commercialization of Bio-based Materials. Catal Surv Asia 18, 89–98 (2014). https://doi.org/10.1007/s10563-014-9168-9

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  • DOI: https://doi.org/10.1007/s10563-014-9168-9

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