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Reactivity Ratios Estimation of the Free‐Radical Polymerization of Itaconic Acid and N‐Vinyl‐2‐Pyrrolidone by the Error‐in‐Variables Methodology
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2020-07-30 , DOI: 10.1002/mren.202000026 Bruno Vasconcellos Krieger 1 , Pedro Henrique Hermes Araujo 1 , Claudia Sayer 1
Macromolecular Reaction Engineering ( IF 1.8 ) Pub Date : 2020-07-30 , DOI: 10.1002/mren.202000026 Bruno Vasconcellos Krieger 1 , Pedro Henrique Hermes Araujo 1 , Claudia Sayer 1
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Designed copolymers require an understanding of the relative reactivity ratios of the monomer pair and a proper regression technique that can extract this data from the experiments. An implementation of the error‐in‐variables method previously describes in the literature is written and made available for use, along with an high‐performance liquid chromatography (HPLC) methodology for acquiring the kinetic data for the regression analysis of the itaconic acid and N‐vinyl‐2‐pyrrolidone (IA/NVP) free‐radical copolymerization system. From the data, it is observed that higher initial mole fractions of IA in the reaction medium change the reaction kinetics, limiting the validity of the Mayo–Lewis model to a narrow range of initial mole fractions of IA. This effect is not observed at molar fractions below 10%, enabling the parameters to be estimated. The performance of the developed algorithm is satisfactory, and within less than 5% error when applied to data found in the literature. The parameters estimated by the algorithm for the IA/NVP system are r1 = 0.3046 and r2 = 0.0170, with IA as compound 1. A rather large deviation is observed for r1 and this is attributed to measurement errors associated with the low IA concentrations and high initial reaction rates.
中文翻译：
变量误差法估算衣康酸和N-乙烯基-2-吡咯烷酮的自由基聚合反应活性比
设计共聚物需要了解单体对的相对反应率，并需要适当的回归技术才能从实验中提取该数据。先前在文献中描述的变量错误方法的实现已被编写并可供使用，以及一种高效液相色谱（HPLC）方法，用于获取衣康酸和N的回归分析的动力学数据。乙烯基-2-吡咯烷酮（IA / NVP）自由基共聚体系。从数据中可以看出，反应介质中较高的IA初始摩尔分数会改变反应动力学，从而将Mayo-Lewis模型的有效性限制在IA的初始摩尔分数的狭窄范围内。在摩尔分数低于10％时未观察到这种效果，从而可以估算参数。所开发算法的性能令人满意，并且应用于文献中的数据时，误差小于5％。该算法为IA / NVP系统估计的参数为r 1 = 0.3046，r 2 = 0.0170，其中IA为化合物1。对于r 1观察到相当大的偏差。 这归因于与低IA浓度和高初始反应速率相关的测量误差。
更新日期：2020-07-30
中文翻译：
变量误差法估算衣康酸和N-乙烯基-2-吡咯烷酮的自由基聚合反应活性比
设计共聚物需要了解单体对的相对反应率，并需要适当的回归技术才能从实验中提取该数据。先前在文献中描述的变量错误方法的实现已被编写并可供使用，以及一种高效液相色谱（HPLC）方法，用于获取衣康酸和N的回归分析的动力学数据。乙烯基-2-吡咯烷酮（IA / NVP）自由基共聚体系。从数据中可以看出，反应介质中较高的IA初始摩尔分数会改变反应动力学，从而将Mayo-Lewis模型的有效性限制在IA的初始摩尔分数的狭窄范围内。在摩尔分数低于10％时未观察到这种效果，从而可以估算参数。所开发算法的性能令人满意，并且应用于文献中的数据时，误差小于5％。该算法为IA / NVP系统估计的参数为r 1 = 0.3046，r 2 = 0.0170，其中IA为化合物1。对于r 1观察到相当大的偏差。 这归因于与低IA浓度和高初始反应速率相关的测量误差。
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