COMPUTER SIMULATION OF BIPHASIC CATALYTIC PROCESS IN PRESENCE OF POLYMER MICROGELS

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Resumo

Dissipative particle dynamics were used for the first time to simulate the reaction of biphasic catalysis with microgels adsorbed at the phase boundary with catalytic groups. It is shown that the rate of the catalytic process increases with the degree of deformation of the polymer network, which depends on the amount of the crosslinker and the solubility of the polymer in both phases. In this case, the highest rate of catalysis was observed for the microgel soluble in both phases due to an increase in its porosity (compared to amphiphilic microgels) and the “water–microgel–oil” contact area with a simultaneous decrease in the time for 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 considered type through the use of network macromolecules.

Sobre autores

R. Gumerov

Lomonosov Moscow State University, Physics Department

Email: igor@polly.phys.msu.ru
Russian Federation, 119991, Moscow

M. Anakhov

Lomonosov Moscow State University, Physics Department

Email: igor@polly.phys.msu.ru
Russian Federation, 119991, Moscow

I. Potemkin

Lomonosov Moscow State University, Physics Department

Autor responsável pela correspondência
Email: igor@polly.phys.msu.ru
Russian Federation, 119991, Moscow

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Declaração de direitos autorais © Р.А. Гумеров, М.В. Анахов, И.И. Потемкин, 2023