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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems
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Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems

机译：NIPAM / BIS和VCl / BIS系统中聚合反应链扩增速率常数的预测

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摘要

Microgels have a wide range of possible 104 applications and are therefore studied with increasing interest. Nonetheless, the microgel synthesis process and some of the resulting properties of the microgels, such as the cross-linker distribution within the microgels, are not yet fully understood. An in-depth understanding of the synthesis process is crucial for designing tailored microgels with desired properties. In this work, rate constants and reaction enthalpies of chain propagation reactions in aqueous N-isoprOpylacrylainide/N,N'-methyleriebisacrylamide and aqueous N-vinylcaprolac-tam/N,N'-inethylenebisacrylarnide systems are calculated to identify the possible sources of an inhomogeneous cross-linker distribution in the resulting microgels. Gas-phase reaction rate constants are, calculated from B2PLYPD3/aug-cc-pVTZ energies and B3LYPD3/tzvp geometries and frequencies. Then, solvation effects based on COSMO-RS are incorporated into the rate constants to obtain the desired liquid-phase reaction rate constants. The rate constants agree with experiments within a factor of 2-10; and the reaction enthalpies deviate less than 5 kJ/mol. Further, The effect of rate constants on the microgel growth process is: analyzed, and it is shown that differences in the magnitude of the reaction rate constants are a source of an inhomogeneous cross-linker distribution within the resulting microgel.
机译：微凝胶具有各种可能的104个应用，因此随着兴趣的增加而研究。尽管如此，微凝胶合成过程和微凝胶的一些所得性质，例如微凝胶内的交联剂分布，尚不完全理解。对合成过程的深入理解对于设计具有所需性质的定制微凝胶至关重要。在该作品中，计算N-异丙基丙烯酰胺水溶液中的链繁殖反应的速率常数和反应焓，N'-甲基哌啶丙烯酰胺水溶液，N'-甲基己酰基吡咯水溶液，N'-亚乙基丙烯酸盐系统，以识别不均匀的可能源在所得到的微凝胶中的交联剂分布。气相反应速率常数由B2PLYP3 / AUG-CC-PVTZ能量和B3LYPD3 / TZVP几何和频率计算。然后，基于COSMO-RS的溶剂化效果掺入速率常数中，得到所需的液相反应速率常数。速率常数同意2-10倍的实验;反应焓偏离小于5kJ / mol。此外，速率常数对微凝胶生长过程的影响是：分析，结果表明，反应速率常数的差异是所得微凝胶内的不均匀交联剂分布的源。

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