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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2019
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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. |
format | Online Article Text |
id | pubmed-6371763 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
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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