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Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions
Polymers have interesting physicochemical characteristics such as charge density, functionalities, and molecular weight. Such attributes are of great importance for use in industrial purposes. Understanding how these characteristics are affected is still complex, but with the help of molecular dynam...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8539329/ https://www.ncbi.nlm.nih.gov/pubmed/34685308 http://dx.doi.org/10.3390/polym13203550 |
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author | Quezada, Gonzalo R. Toro, Norman Saavedra, Jorge Robles, Pedro Salazar, Iván Navarra, Alessandro Jeldres, Ricardo I. |
author_facet | Quezada, Gonzalo R. Toro, Norman Saavedra, Jorge Robles, Pedro Salazar, Iván Navarra, Alessandro Jeldres, Ricardo I. |
author_sort | Quezada, Gonzalo R. |
collection | PubMed |
description | Polymers have interesting physicochemical characteristics such as charge density, functionalities, and molecular weight. Such attributes are of great importance for use in industrial purposes. Understanding how these characteristics are affected is still complex, but with the help of molecular dynamics (MD) and quantum calculations (QM), it is possible to understand the behavior of polymers at the molecular level with great consistency. This study was applied to polymers derived from polyacrylamide (PAM) due to its great use in various industries. The polymers studied include hydrolyzed polyacrylamide (HPAM), poly (2-acrylamido-2-methylpropanesulfonate) (PAMPS), polyacrylic acid (PAA), polyethylene oxide polymer (PEO), and guar gum polysaccharide (GUAR). Each one has different attributes, which help in understanding the effects on the polymer and the medium in which it is applied along a broad spectrum. The results include the conformation, diffusion, ion condensation, the structure of the water around the polymer, and interatomic polymer interactions. Such characteristics are important to selecting a polymer depending on the environment in which it is found and its purpose. The effect caused by salinity is particular to each polymer, where polymers with an explicit charge or polyelectrolytes are more susceptible to changes due to salinity, increasing their coiling and reducing their mobility in solution. This naturally reduces its ability to form polymeric bridges due to having a polymer with a smaller gyration radius. In contrast, neutral polymers are less affected in their structure, making them favorable in media with high ionic charges. |
format | Online Article Text |
id | pubmed-8539329 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-85393292021-10-24 Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions Quezada, Gonzalo R. Toro, Norman Saavedra, Jorge Robles, Pedro Salazar, Iván Navarra, Alessandro Jeldres, Ricardo I. Polymers (Basel) Article Polymers have interesting physicochemical characteristics such as charge density, functionalities, and molecular weight. Such attributes are of great importance for use in industrial purposes. Understanding how these characteristics are affected is still complex, but with the help of molecular dynamics (MD) and quantum calculations (QM), it is possible to understand the behavior of polymers at the molecular level with great consistency. This study was applied to polymers derived from polyacrylamide (PAM) due to its great use in various industries. The polymers studied include hydrolyzed polyacrylamide (HPAM), poly (2-acrylamido-2-methylpropanesulfonate) (PAMPS), polyacrylic acid (PAA), polyethylene oxide polymer (PEO), and guar gum polysaccharide (GUAR). Each one has different attributes, which help in understanding the effects on the polymer and the medium in which it is applied along a broad spectrum. The results include the conformation, diffusion, ion condensation, the structure of the water around the polymer, and interatomic polymer interactions. Such characteristics are important to selecting a polymer depending on the environment in which it is found and its purpose. The effect caused by salinity is particular to each polymer, where polymers with an explicit charge or polyelectrolytes are more susceptible to changes due to salinity, increasing their coiling and reducing their mobility in solution. This naturally reduces its ability to form polymeric bridges due to having a polymer with a smaller gyration radius. In contrast, neutral polymers are less affected in their structure, making them favorable in media with high ionic charges. MDPI 2021-10-14 /pmc/articles/PMC8539329/ /pubmed/34685308 http://dx.doi.org/10.3390/polym13203550 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Quezada, Gonzalo R. Toro, Norman Saavedra, Jorge Robles, Pedro Salazar, Iván Navarra, Alessandro Jeldres, Ricardo I. Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions |
title | Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions |
title_full | Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions |
title_fullStr | Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions |
title_full_unstemmed | Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions |
title_short | Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions |
title_sort | molecular dynamics study of the conformation, ion adsorption, diffusion, and water structure of soluble polymers in saline solutions |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8539329/ https://www.ncbi.nlm.nih.gov/pubmed/34685308 http://dx.doi.org/10.3390/polym13203550 |
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