Electrostatic hindrance to diffusion in flexible crosslinked gels: A coarse-grained simulation study.

In this work, we study how electrostatic forces slow down the diffusion of solute in flexible gels through coarse-grained simulations. The model used explicitly considers the movement of solute particles and polyelectrolyte chains. These movements are performed by following a Brownian dynamics algorithm.

Synergic Thermo- and pH-Sensitive Hybrid Microgels Loaded with Fluorescent Dyes and Ultrasmall Gold Nanoparticles for Photoacoustic Imaging and Photothermal Therapy.

Smart microgels (μGels) made of polymeric particles doped with inorganic nanoparticles have emerged recently as promising multifunctional materials for nanomedicine applications. However, the synthesis of these hybrid materials is still a challenging task with the necessity to control several features, such as particle sizes and doping levels, in order to tailor their final properties in relation to the targeted application. We report herein an innovative modular strategy to achieve the rational design of well-defined and densely filled hybrid particles.

Coarse-Grained Simulations of Release of Drugs Housed in Flexible Nanogels: New Insights into Kinetic Parameters.

The diffusion-controlled release of drugs housed in flexible nanogels has been simulated with the help of a coarse-grained model that explicitly considers polymer chains. In these in silico experiments, the effect of its flexibility is assessed by comparing it with data obtained for a rigid nanogel with the same volume fraction and topology. Our results show that the initial distribution of the drug can exert a great influence on the release kinetics.

Complexation of DNA with Thermoresponsive Charged Microgels: Role of Swelling State and Electrostatics.

Micro- and nanogels are being increasingly used to encapsulate bioactive compounds. Their soft structure allows large loading capacity while their stimuli responsiveness makes them extremely versatile. In this work, the complexation of DNA with thermoresponsive microgels is presented.

Universal description of steric hindrance in flexible polymer gels.

In this work, the long-time diffusion of a solute in a chemically crosslinked and flexible hydrogel is computed from a bead-spring model of a polymeric network to assess the effect of steric obstruction. The relative diffusivities obtained for a wide variety of systems can be described by an exponential decay depending on a parameter that differs from that employed for rigid gels. The mathematical expression derived here can approximately predict the diffusivity in flexible gels if steric hindrance is the mechanism ruling diffusion.