Related papers: Charge affinity and solvent effects in numerical s…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
This chapter deals with charged polymers (polyelectrolytes) in solution and at surfaces. The behavior of polyelectrolytes is markedly different from that of neutral polymers. In bulk solutions, i.e. disregarding the surface effect, there…
The behavior of microgels near surfaces and their adsorption is studied by simple scaling theory. Two different types of microgels can be studied, i.e., fractal type microgels and randomly crosslinked polymer chains. In the first case the…
This study uses a coarse-grained Monte Carlo algorithm to model and simulate the coadsorption of a binary mixture of counterionic colloids in Gibbs monolayers. These monolayers form at a idealized air-water interface, with one non-soluble…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
We perform extensive Molecular Dynamics simulations of an ensemble of realistic microgel particles in swollen conditions in a wide range of packing fractions $\zeta$. We compare neutral and charged microgels, where we consider charges…
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…
Ionic liquids offer unique bulk and interfacial characteristics as battery electrolytes. Our continuum approach naturally describes the electrolyte on a macroscale. An integral formulation for the molecular repulsion,which can be…
Minimal models of active Brownian colloids consisting of self-propelled spherical particles with purely repulsive interactions have recently been identified as excellent quantitative testing grounds for theories of active matter and have…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
We investigate spherical macroions in the strong Coulomb coupling regime within the primitive model in salt-free environment. We first show that the ground state of an isolated colloid is naturally overcharged by simple electrostatic…
The swelling kinetics of charged polymer gels reflect the complex competition among elastic, mixing, and ionic contributions. Here, we used dynamic light scattering to investigate the collective diffusion coefficient of model gels, whose…
The fluctuations of ions in polar solvents remain poorly understood theoretically due to the complex coupling between ionic motion and solvent polarization. Indeed, while all-atom resolution can be achieved in numerical simulations,…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
In sandstorms and thunderclouds, turbulence-induced collisions between solid particles and ice crystals lead to inevitable triboelectrification. The charge segregation is usually size-dependent, with small particles charged negatively and…
The behavior of polyampholytes near a charged planar surface is studied by means of Monte Carlo simulations. The investigated polyampholytes are overall electrically neutral and made up of oppositely charged units (called blocks) that are…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…