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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-10-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/13/20/3550 |
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| author | Gonzalo R. Quezada Norman Toro Jorge Saavedra Pedro Robles Iván Salazar Alessandro Navarra Ricardo I. Jeldres |
| author_facet | Gonzalo R. Quezada Norman Toro Jorge Saavedra Pedro Robles Iván Salazar Alessandro Navarra Ricardo I. Jeldres |
| author_sort | Gonzalo R. Quezada |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-10T06:14:23Z |
| format | Article |
| id | doaj.art-7e7b511c222a47f4ae63352db0c6b3be |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T06:14:23Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-7e7b511c222a47f4ae63352db0c6b3be2023-11-22T19:47:29ZengMDPI AGPolymers2073-43602021-10-011320355010.3390/polym13203550Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline SolutionsGonzalo R. Quezada0Norman Toro1Jorge Saavedra2Pedro Robles3Iván Salazar4Alessandro Navarra5Ricardo I. Jeldres6Departamento de Ingeniería Química, Universidad de Concepción, Concepción 4030000, ChileFaculty of Engineering and Architecture, Universidad Arturo Prat, Iquique 1100000, ChileDepartment of Wood Engineering, Universidad del Bío-Bío, Av. Collao 1202, Concepción 4030000, ChileEscuela de Ingeniería Química, Pontificia Universidad Católica de Valparaíso, Valparaíso 2340000, ChileDepartamento de Ingeniería Civil, Universidad Católica del Norte, Antofagasta 1270709, ChileDepartment of Mining and Materials Engineering, McGill University, 3610 University Street, Montreal, QC H3A 0C5, CanadaDepartamento de Ingeniería Química y Procesos de Minerales, Facultad de Ingeniería, Universidad de Antofagasta, Av. Angamos 601, Antofagasta 1240000, ChilePolymers 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.https://www.mdpi.com/2073-4360/13/20/3550soluble polymersflocculationsalinitymolecular dynamicion adsorption |
| spellingShingle | Gonzalo R. Quezada Norman Toro Jorge Saavedra Pedro Robles Iván Salazar Alessandro Navarra Ricardo I. Jeldres Molecular Dynamics Study of the Conformation, Ion Adsorption, Diffusion, and Water Structure of Soluble Polymers in Saline Solutions Polymers soluble polymers flocculation salinity molecular dynamic ion adsorption |
| 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 | soluble polymers flocculation salinity molecular dynamic ion adsorption |
| url | https://www.mdpi.com/2073-4360/13/20/3550 |
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