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Molecular dynamics insight into viscosity reduction of hydrolysed polyacrylamide by using carbon quantum dots.

ABSTRACT: Hydrolysed polyacrylamide (HPAM) is widely used in many industrial fields where its rheological properties play a leading role. Recent discovery of the reduction of HPAM's viscosity by adding carbon quantum dots (CQDs), however, is controversial to the established theories. By using all atom molecular dynamics simulation with an OPLS-AA force field, this study aims to provide detailed molecular insight into such an uncommon phenomenon. The dynamic structures of the HPAM chain in the presence or absence of CQDs were clearly captured from the molecular aspect. The results reveal that the adsorption of CQD reduces the gyration radius of the HPAM chain, and it is the corresponding hydration effect that leads to the reduction of the viscosity. The amide rather than the carboxylate group along the HPAM chain is dominant in terms of the interaction with the CQDs, and the driven atoms depend on the surface where the polymer is adsorbed.

SUBMITTER: Yao G

PROVIDER: S-EPMC8317175 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

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Molecular dynamics insight into viscosity reduction of hydrolysed polyacrylamide by using carbon quantum dots.

Yao Guice G Zhao Jin J Haruna Maje Alhaji MA Wen Dongsheng D

RSC advances 20210728 42

Hydrolysed polyacrylamide (HPAM) is widely used in many industrial fields where its rheological properties play a leading role. Recent discovery of the reduction of HPAM's viscosity by adding carbon quantum dots (CQDs), however, is controversial to the established theories. By using all atom molecular dynamics simulation with an OPLS-AA force field, this study aims to provide detailed molecular insight into such an uncommon phenomenon. The dynamic structures of the HPAM chain in the presence or ...[more]

PMID: 34354829

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