Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
复制标题
丙烯酸正丁酯自引发反应的实验研究和宏观机理模型
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
M. Soroush
中科院分区：
文献类型：
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作者：
A. A. Shamsabadi;N. Moghadam;S. Srinivasan;P. Corcoran;M. Grady;A. Rappe;M. Soroush
本文对丙烯酸正丁酯（n-BA）自由基聚合的自引发反应进行了实验研究。第一次，单体自引发反应的频率因子和活化能估计从测量的n-BA转化率在自由基均聚引发的单体。使用反应器的宏观机理数学模型进行估计。除了已知的反应，有助于聚合，该模型考虑了n-BA自引发反应的机制，这是基于我们以前的电子水平的第一性原理理论研究的自引发反应。采用矩量法推导出反应速率方程。从转换测量得到的反应速率参数估计值与通过我们的纯理论量子化学计算得到的估计值吻合得很好。
This paper presents an experimental study of the self-initiation reaction of n-butyl acrylate (n-BA) in free-radical polymerization. For the first time, the frequency factor and activation energy of the monomer self-initiation reaction are estimated from measurements of n-BA conversion in free-radical homo-polymerization initiated only by the monomer. The estimation was carried out using a macroscopic mechanistic mathematical model of the reactor. In addition to already-known reactions that contribute to the polymerization, the model considers a n-BA self-initiation reaction mechanism that is based on our previous electronic-level first-principles theoretical study of the self-initiation reaction. Reaction rate equations are derived using the method of moments. The reaction-rate parameter estimates obtained from conversion measurements agree well with estimates obtained via our purely-theoretical quantum chemical calculations.