Related papers: Predicting structure and swelling of microgels wit…
Ionic microcapsules are hollow shells of hydrogel, typically 10-1000 nm in radius, composed of cross-linked polymer networks that become charged and swollen in a good solvent. The ability of microcapsules to swell/deswell in response to…
We perform molecular-dynamics simulations for polymer melts of the coarse-grained polyvinyl alcohol model that crystallizes upon slow cooling. To establish the properties of its high temperature liquid state as a reference point, we…
We use computer simulations to investigate how a catalytic reaction in a polymer sol can induce the formation of a polymer gel. To this aim we consider a solution of homopolymers in which freely-diffusing catalysts convert the originally…
Ionic microgel particles, when dispersed in a solvent, swell to equilibrium sizes that are governed by a balance between electrostatic and elastic forces. Tuning of particle size by varying external stimuli, such as $p$H, salt…
Physically assembled gels have promising applications in many fields because of their tunable mechanical properties. Here, we report the mechanical properties as a function of polymer volume fraction ($\phi$) for a physical gel system…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
Evaluating the mechanical response of fiber-reinforced composites can be extremely time consuming and expensive. Machine learning (ML) techniques offer a means for faster predictions via models trained on existing input-output pairs and…
The equilibrium properties of ionic microgels are investigated using a combination of the Poisson-Boltzmann and Flory theories. Swelling behavior, density profiles, and effective charges are all calculated in a self-consistent way. Special…
Microfluidic devices are increasingly used in biological and chemical experiments due to their cost-effectiveness for rheological estimation in fluids. However, these devices often face challenges in terms of accuracy, size, and cost. This…
We present a combined phase field and cohesive zone formulation for hydrogen embrittlement that resolves the polycrystalline microstructure of metals. Unlike previous studies, our deformation-diffusion-fracture modelling framework accounts…
Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…
Soft pair potentials predict a reentrant liquid phase for high concentrations, a behavior not observed experimentally. Here, very soft microgels confined at an oil-water interface are used as a model system of particles interacting via a…
We consider a functional surface comprising thermoresponsive polymer chains, the material that has found numerous technological and biomedical applications. However, to achieve the required time and length scales for computer modelling of…
A data-driven framework was used to predict the macroscopic mechanical behavior of dense packings of polydisperse granular materials. The Discrete Element Method, DEM, was used to generate 92,378 sphere packings that covered many different…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
Temperature-responsive properties of surface-attached poly(N-isopropylacrylamide) (PNIPAM) network films with well-controlled chemistry are investigated. The synthesis consists of cross-linking and grafting preformed ene-reactive polymer…
In this work a new density functional theory framework is developed to predict the salt-concentration dependent swelling state of charged microgels and the local concentration of monovalent ions inside and outside the microgel. For this…
Disordered networks of semiflexible filaments are common support structures in biology. Familiar examples include fibrous matrices in blood clots, bacterial biofilms, and essential components of cells and tissues of plants, animals, and…
We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate that the equilibrium sampling of a single explicit coarse-grained charged polymer…