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Numerical modelling of non-ionic microgels: an overview

Microgels are complex macromolecules. These colloid-sized polymer networks possess internal degrees of freedom and, depending on the polymer(s) they are made of, can acquire a responsiveness to variations of the environment (temperature, pH, salt concentration, etc.). Besides being valuable for many...

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Autores principales: Rovigatti, Lorenzo, Gnan, Nicoletta, Tavagnacco, Letizia, Moreno, Angel J., Zaccarelli, Emanuela
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6371763/
https://www.ncbi.nlm.nih.gov/pubmed/30543246
http://dx.doi.org/10.1039/c8sm02089b
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author Rovigatti, Lorenzo
Gnan, Nicoletta
Tavagnacco, Letizia
Moreno, Angel J.
Zaccarelli, Emanuela
author_facet Rovigatti, Lorenzo
Gnan, Nicoletta
Tavagnacco, Letizia
Moreno, Angel J.
Zaccarelli, Emanuela
author_sort Rovigatti, Lorenzo
collection PubMed
description Microgels are complex macromolecules. These colloid-sized polymer networks possess internal degrees of freedom and, depending on the polymer(s) they are made of, can acquire a responsiveness to variations of the environment (temperature, pH, salt concentration, etc.). Besides being valuable for many practical applications, microgels are also extremely important to tackle fundamental physics problems. As a result, these last years have seen a rapid development of protocols for the synthesis of microgels, and more and more research has been devoted to the investigation of their bulk properties. However, from a numerical standpoint the picture is more fragmented, as the inherently multi-scale nature of microgels, whose bulk behaviour crucially depends on the microscopic details, cannot be handled at a single level of coarse-graining. Here we present an overview of the methods and models that have been proposed to describe non-ionic microgels at different length-scales, from the atomistic to the single-particle level. We especially focus on monomer-resolved models, as these have the right level of details to capture the most important properties of microgels, responsiveness and softness. We suggest that these microscopic descriptions, if realistic enough, can be employed as starting points to develop the more coarse-grained representations required to investigate the behaviour of bulk suspensions.
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spelling pubmed-63717632019-03-06 Numerical modelling of non-ionic microgels: an overview Rovigatti, Lorenzo Gnan, Nicoletta Tavagnacco, Letizia Moreno, Angel J. Zaccarelli, Emanuela Soft Matter Chemistry Microgels are complex macromolecules. These colloid-sized polymer networks possess internal degrees of freedom and, depending on the polymer(s) they are made of, can acquire a responsiveness to variations of the environment (temperature, pH, salt concentration, etc.). Besides being valuable for many practical applications, microgels are also extremely important to tackle fundamental physics problems. As a result, these last years have seen a rapid development of protocols for the synthesis of microgels, and more and more research has been devoted to the investigation of their bulk properties. However, from a numerical standpoint the picture is more fragmented, as the inherently multi-scale nature of microgels, whose bulk behaviour crucially depends on the microscopic details, cannot be handled at a single level of coarse-graining. Here we present an overview of the methods and models that have been proposed to describe non-ionic microgels at different length-scales, from the atomistic to the single-particle level. We especially focus on monomer-resolved models, as these have the right level of details to capture the most important properties of microgels, responsiveness and softness. We suggest that these microscopic descriptions, if realistic enough, can be employed as starting points to develop the more coarse-grained representations required to investigate the behaviour of bulk suspensions. Royal Society of Chemistry 2019-02-14 2018-12-13 /pmc/articles/PMC6371763/ /pubmed/30543246 http://dx.doi.org/10.1039/c8sm02089b Text en This journal is © The Royal Society of Chemistry 2019 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)
spellingShingle Chemistry
Rovigatti, Lorenzo
Gnan, Nicoletta
Tavagnacco, Letizia
Moreno, Angel J.
Zaccarelli, Emanuela
Numerical modelling of non-ionic microgels: an overview
title Numerical modelling of non-ionic microgels: an overview
title_full Numerical modelling of non-ionic microgels: an overview
title_fullStr Numerical modelling of non-ionic microgels: an overview
title_full_unstemmed Numerical modelling of non-ionic microgels: an overview
title_short Numerical modelling of non-ionic microgels: an overview
title_sort numerical modelling of non-ionic microgels: an overview
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6371763/
https://www.ncbi.nlm.nih.gov/pubmed/30543246
http://dx.doi.org/10.1039/c8sm02089b
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