(636a) In-Silico Interfacial Characterization of Ultra-Low Crosslinked (ULC) Charged Microgel Pastes

There has been an increasing interest during the last decade in the use of colloidal microgels for drug delivery, tissue engineering and other biomedical applications. However, experimental approaches to obtaining a deep understanding of the physical and chemical properties of these complex and dynamic materials at very small time and length scales such as at the atomic and molecular levels can be extremely challenging. Here, we present a novel computational approach to understanding the effect of dissolved ions on the properties of ULC pastes. Using Particle Dissipative Dynamics (PDP), we perform simulations to understand the nature of the charges, charge displacement and net charge effects in the microgel-microgel interactions within the ULC pastes. We show that all-atom Molecular Dynamics simulations for the more important functional groups coupled with coarse-grained PDP yield results that allow us to visualize the nature of the particle-particle interactions as well as the increased elastic modulus when compared to neutral solvents. We emphasize the necessity for energy-dependent and independent experiments required to carefully account for the charge displacement in the surrounding ionic cloud of the ULCs. Finally, we share future ideas that for a meso-scale understanding of ULC pastes.