Modeling of Nonlinear Polyurethane Production in Batch Reactors Using a Kinetic-Probabilistic Approach

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• 作者：Eduardo Vivaldo-Lima ; Gabriel Luna-Bá ; rcenas ; Antonio Flores-Tlacuahuac ; M. Amelia Cruz ; and Octavio Manero
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2002
• 出版时间：October 16, 2002
• 年：2002
• 卷：41
• 期：21
• 页码：5207 - 5219
• 全文大小：238K
• 年卷期：v.41,no.21(October 16, 2002)
• ISSN：1520-5045

文摘

The nonlinear step-growth copolymerization of a mixture of low- and high-molecular-weightdiols, and a low-molecular-weight diisocyanate is addressed using a kinetic-probabilistic model.The kinetic model allows for the calculation of the concentrations of all species. Differentreactivities for isocyanate functional groups located in different positions of the monomer andpolymer molecules, as well as the hydroxyl functional groups of different molecules, are allowed.A recursive probabilistic model is used to calculate the number- and weight-average molecularmasses. Allophanate and biuret ramification reactions, as well as gelation formation due to cross-linking, are considered in the model. The model is validated for the reaction of methyldiisocyanate (MDI) with a mixture of a polyester and 1,4-butanediol. Agreement between themodel predictions and experimental data from the literature on diol conversion, weight-averagemolecular weight, and reaction mixture viscosity is satisfactory.