Related papers: Efficient simulations of charged colloidal dispers…
Partial pair-correlation functions of colloidal suspensions with continuous polydispersity can be challenging to characterize from optical microscopy or computer simulation data due to inadequate sampling. As a result, it is common to adopt…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We develop a method for simulating colloidal suspensions using multiparticle collision dynamics (MPCD) with a discrete particle model represented as a rigid body. The key steps for incorporating the rigid-body constraints are to thermalize…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
A recently proposed schematic model for the non--linear rheology of dense colloidal dispersions is compared to flow curves measured in suspensions that consist of thermosensitive particles. The volume fraction of this purely repulsive model…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
An improved formulation of the Smoothed Profile method is introduced to perform direct numerical simulations of arbitrary rigid body dispersions in a Newtonian host solvent. Previous implementations of the method were restricted to…
Colloidal particles can self-assemble into various ordered structures in fluid flows that have potential applications in biomedicine, materials synthesis and encryption. These dynamic processes are also of fundamental interest for probing…
Active fluids generate spontaneous, often chaotic mesoscale flows. Harnessing these flows to drive embedded soft materials into structures with controlled length scales and lifetimes is a key challenge at the interface between the fields of…
Aims. Numerical test-particle simulations are a reliable and frequently used tool to test analytical transport theories and to predict mean-free paths. The comparison between solutions of the diffusion equation and the particle flux is used…
We present a numerical simulation of a granular material using hydrodynamic equations. We show that, in the absence of external forces, such a system phase-separates into high density and low density regions. We show that this separation is…
We investigate properties of dense suspensions and sediments of small spherical silt particles by means of a combined Molecular Dynamics (MD) and Stochastic Rotation Dynamics (SRD) simulation. We include van der Waals and effective…
Recently, hybrid models have emerged that combine microscopic and mesoscopic regimes in a single stochastic reaction-diffusion simulation. Microscopic simulations track every individual molecule and are generally more accurate. Mesoscopic…
The surface tension of interacting polymers in a good solvent is calculated theoretically and by computer simulations for a planar wall geometry and for the insertion of a single colloidal hard-sphere. This is achieved for the planar wall…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…