Related papers: Modelling realistic microgels in an explicit solve…
We carry out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
We consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the end-to-end distance and the interaction energy…
We present a mesoscale representation of near-contact interactions between colliding droplets which permits to reach up to the scale of full microfluidic devices, where such droplets are produced. The method is demonstrated for the case of…
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…
Polyelectrolyte gels are a very attractive class of actuation materials with remarkable electronic and mechanical properties with a great similarity to biological contractile tissues. They consist of a polymer network with ionizable groups…
Ultra-low-crosslinked (ULC) microgels are among the softest colloidal particles nowadays routinely synthesized experimentally. Despite a growing literature of experimental results, their microscopic behavior under crowded conditions is yet…
A theoretical model of electromigrative, diffusive and convectivetransport polymer-gel composites is presented. Bulk properties are derived from the standard electrokinetic model with an impenetrable charged sphere embedded in an…
We study volume transition phenomenon in hydrogels within the framework of Flory-Rehner thermodynamic modelling; we show that starting from different models for the Flory parameter different conclusions can be achieved, in terms of…
Implicit solvent, coarse-grained models with pairwise interactions can access the largest length and time scales in molecular dynamics simulations, owing to the absence of interactions with a huge number of solvent particles, the smaller…
The coupled dynamics of entangled polymers which span a broad time and length scales govern the unique viscoelastic properties of polymers. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes…
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…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
The paper deals with the homogenization of deformable porous media saturated by two-component electrolytes. The model relevant to the microscopic scale describes steady states of the medium while reflecting essential physical phenomena,…
The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…
We present an experimental micro-model of drying porous media, based on microfluidic cells made of arrays of pillars on a regular grid, and complement these experiments with a matching two-dimensional pore-network model of drying. Disorder,…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…
Heteropolymer gels can be engineered to release specific molecules into or absorb molecules from a surrounding solution. This remarkable ability is the basis for developing gel applications in extensive areas such as drug delivery, waste…
Ultrasound-induced degradation of soft polymeric colloids, like microgels, as well as a controlled drug release enabled by mechanoresponsive bonds, has recently attracted considerable attention. However, most examples in the literature…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…