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Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?

The addition of polyelectrolytes (PEs) to suspensions of charged colloids, such as nanoplatelets (NPs), is of great interest due to their specific feature of being either a stabilizing or a destabilizing agent. Here, the complexation between a PE and oppositely charged NPs is studied utilizing coars...

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Autores principales: Jansson, Maria, Skepö, Marie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6940988/
https://www.ncbi.nlm.nih.gov/pubmed/31835497
http://dx.doi.org/10.3390/ijms20246217
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author Jansson, Maria
Skepö, Marie
author_facet Jansson, Maria
Skepö, Marie
author_sort Jansson, Maria
collection PubMed
description The addition of polyelectrolytes (PEs) to suspensions of charged colloids, such as nanoplatelets (NPs), is of great interest due to their specific feature of being either a stabilizing or a destabilizing agent. Here, the complexation between a PE and oppositely charged NPs is studied utilizing coarse-grained molecular dynamics simulations based on the continuum model. The complex formation is evaluated with respect to the stoichiometric charge-ratio within the system, as well as by the alternation of the chain properties. It is found that the formed complexes can possess either an extended or a compact shape. Moreover, it is observed that the chain can become overcharged by the oppositely charged NPs. With an increase in chain length, or a decrease in chain flexibility, the complex obtains a more extended shape, where the NPs are less tightly bound to the PE. The latter is also true when reducing the total charge of the chain by varying the linear charge density, whereas in this case, the chain contracts. With our coarse-grained model and molecular dynamics simulations, we are able to predict the composition and the shape of the formed complex and how it is affected by the characteristics of the chain. The take-home message is that the complexation between PEs and NPs results in a versatile and rich state diagram, which indeed is difficult to predict, and dependent on the properties of the chain and the model used. Thus, we propose that the present model can be a useful tool to achieve an understanding of the PE-NPs complexation, a system commonly used in industrial and in technological processes.
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spelling pubmed-69409882020-01-09 Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram? Jansson, Maria Skepö, Marie Int J Mol Sci Article The addition of polyelectrolytes (PEs) to suspensions of charged colloids, such as nanoplatelets (NPs), is of great interest due to their specific feature of being either a stabilizing or a destabilizing agent. Here, the complexation between a PE and oppositely charged NPs is studied utilizing coarse-grained molecular dynamics simulations based on the continuum model. The complex formation is evaluated with respect to the stoichiometric charge-ratio within the system, as well as by the alternation of the chain properties. It is found that the formed complexes can possess either an extended or a compact shape. Moreover, it is observed that the chain can become overcharged by the oppositely charged NPs. With an increase in chain length, or a decrease in chain flexibility, the complex obtains a more extended shape, where the NPs are less tightly bound to the PE. The latter is also true when reducing the total charge of the chain by varying the linear charge density, whereas in this case, the chain contracts. With our coarse-grained model and molecular dynamics simulations, we are able to predict the composition and the shape of the formed complex and how it is affected by the characteristics of the chain. The take-home message is that the complexation between PEs and NPs results in a versatile and rich state diagram, which indeed is difficult to predict, and dependent on the properties of the chain and the model used. Thus, we propose that the present model can be a useful tool to achieve an understanding of the PE-NPs complexation, a system commonly used in industrial and in technological processes. MDPI 2019-12-10 /pmc/articles/PMC6940988/ /pubmed/31835497 http://dx.doi.org/10.3390/ijms20246217 Text en © 2019 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
Jansson, Maria
Skepö, Marie
Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
title Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
title_full Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
title_fullStr Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
title_full_unstemmed Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
title_short Polyelectrolyte-Nanoplatelet Complexation: Is It Possible to Predict the State Diagram?
title_sort polyelectrolyte-nanoplatelet complexation: is it possible to predict the state diagram?
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6940988/
https://www.ncbi.nlm.nih.gov/pubmed/31835497
http://dx.doi.org/10.3390/ijms20246217
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