Modeling Microgels: from microscopic design to macroscopic description.
Soft matter provides the ideal playground for exploring physical phenomena that have no counterpart in atomic and molecular systems. A continuous progress in particle synthesis has provided a rich variety of soft, polymeric colloids, which are highly interpenetrable and thus can reach ultra-dense, jammed states. They also offer exquisite control of material properties through a change in their internal architecture. Among this new generation of soft particles, microgels – colloidal-scale particles individually made by crosslinked polymer networks – have become a favourite model system in experiments for their responsive swelling properties and their multitude of applications. Notwithstanding their potentialities, our knowledge of their behaviour from a fundamental point of view is still very limited. Their theoretical description is mostly based on simple models, which do not account for the internal, polymeric nature of the particles.
Using state-of-the-art computational techniques across all scales (from atomistic to multi-blob coarse-graining), this 5-years work-program will provide a realistic model of microgels and of their effective interactions capable to account for variation of the external control parameters at all densities, up to jamming conditions. I will develop a unified framework from the design at the molecular level of the individual particle up to the description of the macroscopic properties of the bulk suspensions. At all steps, I will verify my theoretical progress with experimental results obtained by world-leading collaborators. This proposal will thus bring the current understanding of microgels to a new level: it will not only help to rationalize existing results, but most importantly it will open the way for new uses and applications of these fascinating systems.
Objectives of the Project:
- To synthesize microgels in silico and to calculate swelling properties and single-particle elasticity
- To calculate the effective interactions between microgel particles
- To predict the phase behavior, glassy states and rheology of microgel suspensions
- To compare with experimental measurements carried out by our collaborators both at CNR ISC and elsewhere