Related papers: Predicting structure and swelling of microgels wit…
An important open problem in materials science is whether a direct connection exists between single-particle elastic properties and the macroscopic bulk behavior. Here we address this question by focusing on the archetype of soft colloids:…
Understanding and predicting polymer solubility in various solvents is critical for applications ranging from recycling to pharmaceutical formulation. This work presents a deep learning framework that predicts polymer solubility, expressed…
Predicting the mechanical response of the soft gel materials under external deformation is of paramount importance in many areas, such as foods, pharmaceuticals, solid-liquid separations, cosmetics, aerogels and drug delivery. Most of the…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
Ferrogels, i.e., hydrogels loaded with magnetic nanoparticles, have the ability to deform in external magnetic fields. The precise shape of deformation and the alignment of the gel in the field, however, depend on the interplay of several…
Poly(N-isopropylacrylamide) (pNIPAM) microgels are renowned for their thermoresponsive behavior, exhibiting a distinct volume phase transition (VPT) upon temperature changes. This study investigates the influence of microgel softness,…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
From pasta to biological tissues to contact lenses, gel and gel-like materials inherently soften as they swell with water. In dry, low-relative-humidity environments, these materials stiffen as they de-swell with water. Here, we use…
Polymeric particles are strong candidates for designing artificial materials capable of emulating the complex twisting-based functionality observed in biological systems. In this letter, we provide the first detailed investigation of the…
The combination of soft responsive particles, such as microgels, with nanoparticles (NPs) yields highly versatile complexes of great potential for applications, from ad-hoc plasmonic sensors to controlled protocols for loading and release.…
We model the behaviour of a single colloid embedded in a cross-linked polymer gel, immersed in a viscous background fluid. External fields actuate the particle into a periodic motion, which deforms the embedding matrix and creates a local…
Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…
Fibre-reinforced hydrogels are promising materials for biomedical applications due to their strength, toughness, and tunability. However, it remains unclear how to design fibre-reinforced hydrogels for use in specific applications due to…
We consider the gelation of particles which are permanently connected by random crosslinks, drawn from an ensemble of finite-dimensional continuum percolation. To average over the randomness, we apply the replica trick, and interpret the…
Thermo-responsive microgel particles can exhibit a drastic volume shrinkage upon increasing the solvent temperature. Recently we found that the spreading of poly(N-isopropylacrylamide)(PNiPAm) microgels at a liquid interface under the…
Machine Learning tools are nowadays widely applied extensively to the prediction of the properties of molecular materials, using datasets extracted from high-throughput computational models. In several cases of scientific and technological…
A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
We propose and study a simplified model for the surface and bulk structures of crosslinked polymer gels, into which voids are introduced through templating by surfactant micelles. Such systems were recently studied by Atomic Force…