Related papers: Smectic and columnar ordering in length-polydisper…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
A system of hard rectangles of size $m\times mk$ on a square lattice undergoes three entropy driven phase transitions with increasing density for large enough aspect ratio $k$: first from a low density isotropic to an intermediate density…
We consider dense rapid shear flow of inelastically colliding hard disks. Navier-Stokes granular hydrodynamics is applied accounting for the recent finding \cite{Luding,Khain} that shear viscosity diverges at a lower density than the rest…
The structure of a molecular liquid, in both the nematic liquid crystalline and isotropic phases, around a cylindrical macroparticle, is studied using density functional theory. In the nematic phase the structure of the fluid is highly…
The structure of polydisperse hard sphere fluids, in the presence of a wall, is studied by the Rosenfeld density functional theory. Within this approach, the local excess free energy depends on only four combinations of the full set of…
We study the kinetics of the nematic-isotropic transition in a two-dimensional liquid crystal by using a lattice Boltzmann scheme that couples the tensor order parameter and the flow consistently. Unlike in previous studies, we find the…
Linear stability of supersonic flow over a short compression corner with ramp angles 30 and 42 is investigated using Direct Simulation Monte Carlo (DSMC) and Linear Stability Theory (LST) at Mach number 3, Reynolds number 11,200 and low…
The first goal of this article is to study the validity of the Zwanzig model for liquid crystals to predict transitions to inhomogeneous phases (like smectic and columnar) and the way polydispersity affects these transitions. The second…
In the vicinity of their glass transition, dense colloidal suspensions acquire elastic properties over experimental timescales. We investigate the possibility of a visco-elastic flow instability in curved geometry for such materials. To…
We introduce a density-functional formalism based on the Parsons-Lee and the generalized van der Waals theories in order to describe the thermodynamics of anisotropic particle systems with steric interactions. For ellipsoids of revolution,…
We use a continuum, two-fluid approach to study a mixture of two active nematic fluids. Even in the absence of thermodynamically-driven ordering, for mixtures of different activities we observe turbulent microphase separation, where domains…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
The endpoint distribution and dynamics of semiflexible fibers is studied by numerical simulation. A brief overview is given over the analytical theory of flexible and semiflexible polymers. In particular, a closed expression is given for…
Using a dynamical density functional theory we analyze the density profile of a colloidal liquid near a wall under shear flow. Due to the symmetries of the system considered, the naive application of dynamical density functional theory does…
We present numerical studies of complete, first-order and critical wedge filling transitions, at a right angle corner, using a microscopic fundamental measure density functional theory. We consider systems with short-ranged, cut-off…
In the spirit of the White-Bear version of fundamental measure theory we derive a new density functional for hard-sphere mixtures which is based on a recent mixture extension of the Carnahan-Starling equation of state. In addition to the…
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binary mixtures. For a prototypical symmetrical Lennard-Jones…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…