Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals

Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyratio...

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Detalles Bibliográficos
Autores principales: Gurina, Darya, Surov, Oleg, Voronova, Marina, Zakharov, Anatoly
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7408107/
https://www.ncbi.nlm.nih.gov/pubmed/32605224
http://dx.doi.org/10.3390/nano10071256
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author Gurina, Darya
Surov, Oleg
Voronova, Marina
Zakharov, Anatoly
author_facet Gurina, Darya
Surov, Oleg
Voronova, Marina
Zakharov, Anatoly
author_sort Gurina, Darya
collection PubMed
description Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom–atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the polymer macromolecules are mainly adsorbed in the form of a coil onto the CNC facets. It is found out that water and PAM sorption on CNC is a competitive process, and water weakens the interaction between the polymer and CNC.
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spelling pubmed-74081072020-08-25 Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals Gurina, Darya Surov, Oleg Voronova, Marina Zakharov, Anatoly Nanomaterials (Basel) Article Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom–atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the polymer macromolecules are mainly adsorbed in the form of a coil onto the CNC facets. It is found out that water and PAM sorption on CNC is a competitive process, and water weakens the interaction between the polymer and CNC. MDPI 2020-06-28 /pmc/articles/PMC7408107/ /pubmed/32605224 http://dx.doi.org/10.3390/nano10071256 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Gurina, Darya
Surov, Oleg
Voronova, Marina
Zakharov, Anatoly
Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals
title Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals
title_full Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals
title_fullStr Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals
title_full_unstemmed Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals
title_short Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals
title_sort molecular dynamics simulation of polyacrylamide adsorption on cellulose nanocrystals
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7408107/
https://www.ncbi.nlm.nih.gov/pubmed/32605224
http://dx.doi.org/10.3390/nano10071256
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AT voronovamarina moleculardynamicssimulationofpolyacrylamideadsorptiononcellulosenanocrystals
AT zakharovanatoly moleculardynamicssimulationofpolyacrylamideadsorptiononcellulosenanocrystals

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