聚合物微凝胶存在下的双相催化过程的计算机模拟

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
R. A. Gumerov, M. V. Anakhov, I. I. Potemkin
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引用次数: 0

摘要

摘要 首次利用耗散粒子动力学模拟了液体界面吸附有催化基团的微凝胶的双相催化反应。结果表明,催化过程的速率随聚合物网络变形程度的增加而增加,而聚合物网络变形程度取决于交联剂的比例和聚合物在两相中的溶解度。研究发现,当微凝胶可溶于两相时,反应速率最高,这是因为微凝胶的孔隙率增加(与两亲性微凝胶相比),水-微凝胶-油接触面积增加,同时由于微凝胶变平,试剂到达催化基团的时间缩短。所获得的结果有助于通过使用网络状大分子来提高各种类型催化反应的效率。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels

Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels

The reaction of a biphasic catalysis with microgels bearing catalytic groups adsorbed at liquid interface was simulated for the first time using dissipative particle dynamics. It was shown that the rate of the catalytic process increases with the degree of deformation of the polymer network, which depends on the fraction of the crosslinker and the solubility of the polymer in both phases. It was found that the highest reaction rate was observed when the microgel was soluble in both phases due to an increase in its porosity (in comparison with amphiphilic microgels) and in the water–microgel–oil contact area with a simultaneous decrease in the time for the reagents to reach the catalytic groups due to the flattening of the microgel. The results obtained can be useful for increasing the efficiency of a wide range of catalytic reactions of the type considered through the use of network-like macromolecules.

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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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