Related papers: Fluid-solid transition in hard hyper-sphere system…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
A phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods, phase field simulations were carried out…
We present computer simulations of a system of purely repulsive soft colloidal particles interacting via the Hertz potential and constrained to a two-dimensional plane. This potential describes the elastic interaction of weakly deformable…
Combining three numerical methods (forward flux sampling, seeding of droplets, and finite size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all…
We present a numerical discretisation of the coupled moment systems, previously introduced in Dahm and Helzel, which approximate the kinetic multi-scale model by Helzel and Tzavaras for sedimentation in suspensions of rod-like particles for…
The microstructure of snow determines its fundamental properties such as the mechanical strength, reflectivity, or the thermo-hydraulic properties. Snow undergoes continuous microstructural changes due to local gradients in temperature,…
Hard spheres with an attraction of range a tenth to a hundredth of the sphere diameter are constrained to remain fluid even at densities when monodisperse particles at equilibrium would have crystallised, in order to compare with…
Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…
We present a technique for analyzing the full three-dimensional density profiles of a planar crystal-fluid interface in terms of density modes. These density modes can also be related to crystallinity order parameter profiles which are used…
Recently Biskup et al. [Europhys. Lett. 60 (2002) 21] studied the behaviour of d-dimensional finite-volume liquid-vapour systems at a fixed excess $\delta N$ of particles above the ambient gas density. They identify a dimensionless…
We use theory and simulations to investigate the existence of amorphous glassy states in ultrasoft colloids. We combine the hyper-netted chain approximation with mode-coupling theory to study the dynamic phase diagram of soft repulsive…
A novel simulation framework has been developed in this study for the direct numerical simulation of the aerodynamic breakup of a vaporizing drop. The interfacial multiphase flow with phase change is resolved using a consistent geometric…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
Recent calculations by Vorobev and Malyshenko (JETP Letters, 71, 39, 2000) show that molecular hydrogen may stay liquid and superfluid in strong electric fields of the order of $4\times 10^7 V/cm$. I demonstrate that strong local electric…
We investigate the liquid state structure of the two-dimensional (2D) model introduced by Barkan et al. [Phys. Rev. Lett. 113, 098304 (2014)], which exhibits quasicrystalline and other unusual solid phases, focussing on the radial…
Layer formation in a thermally destabilized fluid with stable density gradient has been observed in laboratory experiments and has been proposed as a mechanism for mixing molecular weight in late stages of stellar evolution in regions which…
A simple recipe to derive the compressibility factor of a multicomponent mixture of d-dimensional additive hard spheres in terms of that of the one-component system is proposed. The recipe is based (i) on an exact condition that has to be…
Hard sphere systems are often used to model simple fluids. The configuration spaces of hard spheres in a three-dimensional torus modulo various symmetry groups are comparatively simple, and could provide valuable information about the…