Charge affinity and solvent effects in numerical simulations of ionic microgels
| Autor: | G. Del Monte, Andrea Ninarello, Lorenzo Rovigatti, Fabrizio Camerin, Nicoletta Gnan, Emanuela Zaccarelli |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Work (thermodynamics)
Materials science FOS: Physical sciences Ionic bonding 02 engineering and technology charge affinity form factors ionic microgels solvophobic attraction volume phase transition Condensed Matter - Soft Condensed Matter 01 natural sciences Colloid 0103 physical sciences medicine General Materials Science Physics::Chemical Physics 010306 general physics Charge (physics) 021001 nanoscience & nanotechnology Condensed Matter Physics Condensed Matter::Soft Condensed Matter Solvent Chemical physics Soft Condensed Matter (cond-mat.soft) Swelling medicine.symptom Solvent effects 0210 nano-technology Solvophobic |
| Zdroj: | Journal of Physics: Condensed Matter Journal of physics. Condensed matter 33 (2021): 084001-1–084001-12. doi:10.1088/1361-648X/abc4cb info:cnr-pdr/source/autori:Del Monte G.; Camerin F.; Ninarello A.; Gnan N.; Rovigatti L.; Zaccarelli E./titolo:Charge affinity and solvent effects in numerical simulations of ionic microgels/doi:10.1088%2F1361-648X%2Fabc4cb/rivista:Journal of physics. Condensed matter (Print)/anno:2021/pagina_da:084001-1/pagina_a:084001-12/intervallo_pagine:084001-1–084001-12/volume:33 |
| ISSN: | 1361-648X 0953-8984 |
| Popis: | 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. 13 pages, 9 figures |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|