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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MDPI AG
2020-06-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/10/7/1256 |
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| author | Darya Gurina Oleg Surov Marina Voronova Anatoly Zakharov |
| author_facet | Darya Gurina Oleg Surov Marina Voronova Anatoly Zakharov |
| author_sort | Darya Gurina |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T18:50:12Z |
| format | Article |
| id | doaj.art-412e58dce1e143e3b8f88f247cad5b26 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T18:50:12Z |
| publishDate | 2020-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-412e58dce1e143e3b8f88f247cad5b262023-11-20T05:12:18ZengMDPI AGNanomaterials2079-49912020-06-01107125610.3390/nano10071256Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose NanocrystalsDarya Gurina0Oleg Surov1Marina Voronova2Anatoly Zakharov3G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo 153045, RussiaG.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo 153045, RussiaG.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo 153045, RussiaG.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences, 1 Akademicheskaya St., Ivanovo 153045, RussiaClassical 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.https://www.mdpi.com/2079-4991/10/7/1256cellulose nanocrystalspolyacrylamideadsorptionmolecular dynamics |
| spellingShingle | Darya Gurina Oleg Surov Marina Voronova Anatoly Zakharov Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals Nanomaterials cellulose nanocrystals polyacrylamide adsorption molecular dynamics |
| 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 | cellulose nanocrystals polyacrylamide adsorption molecular dynamics |
| url | https://www.mdpi.com/2079-4991/10/7/1256 |
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