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首页> 外文期刊>Journal of Applied Polymer Science >Reaction Modeling of Urethane Polyols Using Fraction Primary Secondary and Hindered-Secondary Hydroxyl Content
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Reaction Modeling of Urethane Polyols Using Fraction Primary Secondary and Hindered-Secondary Hydroxyl Content

机译：分数级伯仲和受阻仲羟基含量对氨基甲酸酯多元醇的反应建模

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摘要

The effect of primary, secondary, and hindered-secondary hydroxyl groups on reactions and temperature profiles of polyurethane gels was investigated and modeled using a computer simulation that simultaneously solves over a dozen differential equations. Using urethane gel reaction temperature profiles of the reference compounds 1-pentanol, 2-pentanol, and Voranol 360 reactivity parameters were determined for reference primary, secondary, and hindered-secondary hydroxyl moieties. The reaction parameters, including Arrhenius constants and heats of reaction, were consistent with previous values reported in literature. The approach of using fractions primary, secondary, and hindered-secondary hydroxyl content to characterize reactivity sets the basis for a powerful approach to simulating/predicting urethane reaction performance with limited data on new polyols and catalysts. This code can be used for all polyols, as the kinetic parameters are based on the fraction primary, secondary, and hindered-secondary alcohol moieties, not the type of the polyol. Kinetic parameters are also specific to catalysts where at least one parameter specific to each catalyst is necessary to simulate the impact of that catalyst.
机译：研究了伯，仲和受阻仲羟基对聚氨酯凝胶反应和温度曲线的影响，并使用计算机模拟来建模，该模拟可同时求解十二个微分方程。使用氨基甲酸酯凝胶反应，针对参考伯，仲和受阻仲羟基部分，确定了参考化合物1-戊醇，2-戊醇和Voranol 360的反应性参数。反应参数，包括阿累尼乌斯常数和反应热，与文献报道的先前值一致。使用伯，仲和受阻仲羟基含量馏分表征反应性的方法为基于新的多元醇和催化剂的有限数据模拟/预测氨基甲酸酯反应性能的有效方法奠定了基础。该代码可用于所有多元醇，因为动力学参数是基于伯，仲和受阻仲醇部分的分数，而不是多元醇的类型。动力学参数对于催化剂也是特定的，其中必须有至少一种对每种催化剂特定的参数以模拟该催化剂的影响。

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