Related papers: Predictive orientational phase behavior in convex …
In this paper, we predict the effect of texture on the anisotropy in plastic properties of polycrystalline metallic sheets. The constituent grain behavior is modelled using the new single crystal yield criterion developed by Cazacu, Revil,…
Patchy particles are a popular paradigm for the design and synthesis of nanoparticles and colloids for self-assembly. In "traditional" patchy particles, anisotropic interactions arising from patterned coatings, functionalized molecules,…
We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters…
Dense packings composed of irregular polyhedral particles are investigated by numerical simulations under quasistatic triaxial compression. The Contact Dynamics method is used for this investigation with 40 000 particles. The effect of…
Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…
Hard helices can be regarded as a paradigmatic elementary model for a number of natural and synthetic soft matter systems, all featuring the helix as their basic structural unit: from natural polynucleotides and polypeptides to synthetic…
The ordering of particles in the drying process of a colloidal suspension is crucial in determining the properties of the resulting film. For example, microscopic inhomogeneities can lead to the formation of cracks and defects that can…
With suitably designed Monte Carlo simulations we have investigated the properties of mobile, impenetrable, yet deformable particles that are immersed into a porous matrix, the latter one realized via a frozen configuration of spherical…
Quasicrystals are fascinating structures, characterized by strong positional order but lacking the periodicity of a crystal. In colloidal systems, quasicrystals are typically predicted for particles with complex or highly specific…
Two-dimensional ensembles of bent-core shaped molecules attain at highly orienting surfaces liquid crystalline structures characteristic mostly for lamellar chiral or nonchiral antiferroelectric order. Here, using the Onsager-type of…
The mechanical properties of complex concentrated alloys (CCAs) depend on their forming phases and corresponding structures, the prediction of the phase formation for a given CCA is essential to its discovery and applications. 541 sample…
The application of nanocrystals as heterogeneous catalysts and plasmonic nanoparticles requires fine control of their shape and chemical composition. A promising idea to achieve synergistic effects is to combine two distinct chemical and/or…
A comprehensive framework of characterizing complex self-assembled structures with a set of orientational order parameters is presented. It is especially relevant in the context of using anisotropic building blocks with various symmetries.…
The role of particle shape in self-assembly processes is a double-edged sword. On the one hand, particle shape and particle elongation are often considered the most fundamental determinants of soft matter structure formation. On the other…
We study the phase behavior of a classical system of particles interacting through a strictly convex soft-repulsive potential which, at variance with the pairwise softened repulsions considered so far in the literature, lacks a region of…
We investigate the effect of three-body correlations on the phase behavior of hard rectangle two-dimensional fluids. The third virial coefficient, $B_3$, is incorporated via an equation of state that recovers scaled particle theory for…
We use computer simulation to study crystal-forming model proteins equipped with interactions that are both orientationally specific and nonspecific. Distinct dynamical pathways of crystal formation can be selected by tuning the strengths…
We present a study of the structural properties of the crystalline phases for a planar bilayer of particles interacting via repulsive Yukawa potentials in the weak screening region. The study is done with Monte Carlo computations and the…
Soft particles are known to overlap and form stable clusters that self-assemble into periodic crystalline phases with density-independent lattice constants. We use molecular dynamics simulations in two dimensions to demonstrate that,…
Using Monte Carlo simulations, we investigate how geometric percolation and electrical conductivity in suspensions of hard conducting platelets are affected by the addition of platelets and their degree of spontaneous alignment. For aspect…