Based on a recently suggested reaction mechanism, which involves the production and propagation of terminal double bonds (TDBs), kinetic models for the polymerization of N‐vinylpyrrolidone in aqueous solution are developed. Two modeling strategies, the classes and the pseudodistribution approach, are applied to handle the multidimensional property distributions that result from this reaction mechanism and to get detailed structural property information, e.g., on the chain length distribution and the distribution of TDBs. The structural property information is then used to develop reduced models with significantly lower computational effort, which can be used for process design, on‐line applications or coupled to computational fluid dynamic simulations. To validate the derivations, the models are first compared against each other and finally to experimental results from a continuous stirred tank reactor. The evolution of monomer conversion and molecular weight average data as well as molecular weight distributions can be represented very well by the models that are derived in this article. These results support the correctness of the reaction mechanism predicted by quantum mechanical simulations.

中文翻译：

---

N-乙烯基吡咯烷酮聚合过程中末端双键传播的建模策略和实验验证

基于最近提出的涉及末端双键（TDB）产生和传播的反应机理，开发了N-乙烯基吡咯烷酮在水溶液中聚合的动力学模型。应用了两种建模策略（类和伪分布方法）来处理由该反应机制产生的多维属性分布，并获得详细的结构属性信息，例如有关链长分布和TDB的分布。然后将结构特性信息用于以较少的计算工作量来开发简化的模型，这些模型可用于过程设计，在线应用或与计算流体动力学模拟耦合。为了验证推导，首先将模型相互比较，最后与连续搅拌釜反应器的实验结果进行比较。单体转化率和分子量平均数据以及分子量分布的演变可以通过本文得出的模型很好地表示。这些结果支持了量子力学模拟预测的反应机理的正确性。