Charge affinity and solvent effects in numerical simulations of ionic microgels
Del Monte, Giovanni ; Camerin, Fabrizio LU
; Ninarello, Andrea
; Gnan, Nicoletta
; Rovigatti, Lorenzo
and Zaccarelli, Emanuela
(2020)
In Journal of Physics Condensed Matter
33(8).
- Abstract
Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel suspensions, it is necessary to develop a coarse-graining strategy that starts from the accurate modelling of single particles. Here, we provide a numerical advancement of a recently-introduced model for charged co-polymerized microgels by improving the treatment of ionic groups in the polymer network. We investigate the thermoresponsive properties of the particles, in particular their swelling behaviour and structure, finding that, when charged groups are considered to be hydrophilic at all... (More)
Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel suspensions, it is necessary to develop a coarse-graining strategy that starts from the accurate modelling of single particles. Here, we provide a numerical advancement of a recently-introduced model for charged co-polymerized microgels by improving the treatment of ionic groups in the polymer network. We investigate the thermoresponsive properties of the particles, in particular their swelling behaviour and structure, finding that, when charged groups are considered to be hydrophilic at all temperatures, highly charged microgels do not achieve a fully collapsed state, in favorable comparison to experiments. In addition, we explicitly include the solvent in the description and put forward a mapping between the solvophobic potential in the absence of the solvent and the monomer-solvent interactions in its presence, which is found to work very accurately for any charge fraction of the microgel. Our work paves the way for comparing single-particle properties and swelling behaviour of ionic microgels to experiments and to tackle the study of these charged soft particles at a liquid-liquid interface.
(Less)
- author
- Del Monte, Giovanni
; Camerin, Fabrizio
LU
; Ninarello, Andrea
; Gnan, Nicoletta
; Rovigatti, Lorenzo
and Zaccarelli, Emanuela
- publishing date
- 2020
- type
- Contribution to journal
- publication status
- published
- keywords
- charge affinity, form factors, ionic microgels, solvophobic attraction, volume phase transition
- in
- Journal of Physics Condensed Matter
- volume
- 33
- issue
- 8
- article number
- 084001
- publisher
- IOP Publishing
- external identifiers
-
- pmid:33105117
- scopus:85098241116
- ISSN
- 0953-8984
- DOI
- 10.1088/1361-648X/abc4cb
- language
- English
- LU publication?
- no
- additional info
- Publisher Copyright: © 2020 The Author(s). Published by IOP Publishing Ltd.
- id
- 7df0bf62-82b9-4985-8f4e-11e5a5109c73
- date added to LUP
- 2024-02-22 14:12:11
- date last changed
- 2024-03-10 11:44:23
@article{7df0bf62-82b9-4985-8f4e-11e5a5109c73,
abstract = {{<p>Ionic microgel particles are intriguing systems in which the properties of thermo-responsive polymeric colloids are enriched by the presence of charged groups. In order to rationalize their properties and predict the behaviour of microgel suspensions, it is necessary to develop a coarse-graining strategy that starts from the accurate modelling of single particles. Here, we provide a numerical advancement of a recently-introduced model for charged co-polymerized microgels by improving the treatment of ionic groups in the polymer network. We investigate the thermoresponsive properties of the particles, in particular their swelling behaviour and structure, finding that, when charged groups are considered to be hydrophilic at all temperatures, highly charged microgels do not achieve a fully collapsed state, in favorable comparison to experiments. In addition, we explicitly include the solvent in the description and put forward a mapping between the solvophobic potential in the absence of the solvent and the monomer-solvent interactions in its presence, which is found to work very accurately for any charge fraction of the microgel. Our work paves the way for comparing single-particle properties and swelling behaviour of ionic microgels to experiments and to tackle the study of these charged soft particles at a liquid-liquid interface.</p>}},
author = {{Del Monte, Giovanni and Camerin, Fabrizio and Ninarello, Andrea and Gnan, Nicoletta and Rovigatti, Lorenzo and Zaccarelli, Emanuela}},
issn = {{0953-8984}},
keywords = {{charge affinity; form factors; ionic microgels; solvophobic attraction; volume phase transition}},
language = {{eng}},
number = {{8}},
publisher = {{IOP Publishing}},
series = {{Journal of Physics Condensed Matter}},
title = {{Charge affinity and solvent effects in numerical simulations of ionic microgels}},
url = {{http://dx.doi.org/10.1088/1361-648X/abc4cb}},
doi = {{10.1088/1361-648X/abc4cb}},
volume = {{33}},
year = {{2020}},
}