Related papers: Efficient simulations of charged colloidal dispers…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
Particle simulations confined by sharp walls usually develop an oscillatory density profile. For some applications, most notably soft matter liquids, this behavior is often unrealistic and one expects a monotonic density climb instead. To…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
The influence of poor solvent quality on fluid demixing of a model mixture of colloids and nonadsorbing polymers is investigated using density functional theory. The colloidal particles are modelled as hard spheres and the polymer coils as…
Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…
Recent experiments have shown that various structures may be formed during the evaporative dewetting of thin films of colloidal suspensions. Nano-particle deposits of strongly branched `flower-like', labyrinthine and network structures are…
We provide a two dimensional deformation model to describe how soft squishy circular particles respond to external forces and collisions. This model involves formulating mathematical equations and algorithms for the shape of a deformed…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Active matter exhibits striking behaviour reminiscent of living matter and molecular fluids, and has promising applications in drug delivery or mixing at the micron scale. Active colloidal systems provide important models with simple and…
We use a continuous mesoscopic model to address the yielding properties of plastic composites, formed by a host material and inclusions with different elastic and/or plastic properties. We investigate the flow properties of the composed…
We present a theory that enables us to calculate the effective surface charge of colloidal particles and to efficiently obtain titration curves for different salt concentrations. The theory accounts for the shift of pH of solution due to…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
It is known that homogeneous distribution of particles in Coulomb-like systems can be unstable, and spatially inhomogeneous structures can be formed. A simple method for describing such inhomogeneous systems and obtaining spacial…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
We determine the solvent mediated contribution to the effective potentials for model colloidal or nano- particles dispersed in a binary solvent that exhibits fluid-fluid phase separation. Using a simple density functional theory we…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Recent developments in lipid membrane models for simulations are reviewed. To reduce computational costs, various coarse-grained molecular models have been proposed. Among them, implicit solvent (solvent-free) molecular models are…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…