Charge affinity and solvent effects in numerical simulations of ionic microgels
arXiv:2101.11330 · doi:10.1088/1361-648X/abc4cb
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 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.
arXiv comment13 pages, 9 figures
References in corpus (17)
- How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines
- Colloidal Gels: Equilibrium and Non-Equilibrium Routes
- "In silico" synthesis of microgel particles
- A new look at effective interactions between microgel particles
- Microgels Adsorbed at Liquid-Liquid Interfaces: A Joint Numerical and Experimental Study
- Relationship between Rheology and Structure of Interpenetrating, Deforming and Compressing Microgels
- The microscopic role of deformation in the dynamics of soft colloids
- The glass transition of soft colloids
- Numerical modelling of non-ionic microgels: an overview
- Connecting elasticity and effective interactions of neutral microgels: the validity of the Hertzian model
- Modelling microgels with controlled structure across the volume phase transition
- Dynamical behavior of microgels of Interpenetrated Polymer Networks
- Study of network composition in interpenetrating polymer networks of poly(N isopropylacrylamide) microgels:the role of poly(acrylic acid)
- Modelling realistic microgels in an explicit solvent
- Microgels at interfaces behave as 2D elastic particles featuring reentrant dynamics
- Dynamic Light Scattering Study of Temperature and pH Sensitive Colloidal Microgels
- Numerical insights on ionic microgels: structure and swelling behaviour