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首页> 外文期刊>Macromolecular theory and simulations >Toward a General Methodology for Modeling Diffusive-Controlled Reactions in Free Radical Polymerization
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Toward a General Methodology for Modeling Diffusive-Controlled Reactions in Free Radical Polymerization

机译：寻求一种在自由基聚合中模拟扩散控制反应的通用方法

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A mathematical model for describing the bulk free-radical polymerization of methyl-methacrylate was developed. This model includes a novel methodology for describing the diffusive step of the kinetic rate coefficients, which is based on geometric considerations and application of the Einstein diffusion Equation. The effect of polymer content and temperature on the R-p behavior is discussed in terms of the evolution of the interdependent parameters defining the R-p. The applicability of Smoluchowski equation and the importance of the translational diffusion of short radicals in the rate of termination reaction are questioned in this context. Similitudes and differences between the model results and experimental data are discussed including minima in the R-p curves at low conversions.
机译：建立了描述甲基丙烯酸甲酯本体自由基聚合反应的数学模型。该模型包括一种用于描述动力学速率系数扩散步骤的新颖方法，该方法基于几何因素和爱因斯坦扩散方程的应用。根据定义R-p的相互依赖参数的演变，讨论了聚合物含量和温度对R-p行为的影响。在这种情况下，人们质疑Smoluchowski方程的适用性以及短自由基的平移扩散对终止反应速率的重要性。讨论了模型结果与实验数据之间的相似性和差异，包括低转换时R-p曲线中的最小值。

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