Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called volume phase transition from a swollen to a collapsed state above a characteristic temperature. Recently, an advanced modelling protocol to assemble realistic, disordered microgels has been shown to reproduce experimental swelling behavior and form factors. In the original framework, the solvent was taken into account in an implicit way, condensing solvent-polymer interactions in an effective attraction between monomers. To go one step further, in this work we perform simulations of realistic microgels in an explicit solvent. We identify a suitable model which fully captures the main features of the implicit model and further provides information on the solvent uptake by the interior of the microgel network and on its role in the collapse kinetics. These results pave the way for addressing problems where solvent effects are dominant, such as the case of microgels at liquid-liquid interfaces.

Modelling realistic microgels in an explicit solvent / Camerin, F.; Gnan, N.; Rovigatti, L.; Zaccarelli, E.. - In: SCIENTIFIC REPORTS. - ISSN 2045-2322. - 8:1(2018), p. 14426. [10.1038/s41598-018-32642-5]

Modelling realistic microgels in an explicit solvent

F. Camerin
Primo
Writing – Original Draft Preparation
;
N. Gnan
Secondo
Writing – Review & Editing
;
L. Rovigatti
Penultimo
Writing – Review & Editing
;
E. Zaccarelli
Ultimo
Supervision
2018

Abstract

Thermoresponsive microgels are polymeric colloidal networks that can change their size in response to a temperature variation. This peculiar feature is driven by the nature of the solvent-polymer interactions, which triggers the so-called volume phase transition from a swollen to a collapsed state above a characteristic temperature. Recently, an advanced modelling protocol to assemble realistic, disordered microgels has been shown to reproduce experimental swelling behavior and form factors. In the original framework, the solvent was taken into account in an implicit way, condensing solvent-polymer interactions in an effective attraction between monomers. To go one step further, in this work we perform simulations of realistic microgels in an explicit solvent. We identify a suitable model which fully captures the main features of the implicit model and further provides information on the solvent uptake by the interior of the microgel network and on its role in the collapse kinetics. These results pave the way for addressing problems where solvent effects are dominant, such as the case of microgels at liquid-liquid interfaces.
microgels; soft matter; molecular dynamics
01 Pubblicazione su rivista::01a Articolo in rivista
Modelling realistic microgels in an explicit solvent / Camerin, F.; Gnan, N.; Rovigatti, L.; Zaccarelli, E.. - In: SCIENTIFIC REPORTS. - ISSN 2045-2322. - 8:1(2018), p. 14426. [10.1038/s41598-018-32642-5]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1163828
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