Related papers: Predictive orientational phase behavior in convex …

Using scaled-particle theory for binary mixtures of two-dimensional hard particles with rotational freedom, we analyse the stability of nematic phases and the demixing phase behaviour of a variety of mixtures, focussing on cases where at…

One versatile route to the creation of two-dimensional crystal structures on the nanometer to micrometer scale is the self-assembly of colloidal particles at an interface. Here, we explore the crystal phases that can be expected from the…

Using density-functional theory in the restricted-orientation approximation, we analyse the liquid-crystal patterns and phase behaviour of a fluid of hard rectangular particles confined in a two-dimensional square nanocavity of side length…

The shape of the building blocks plays a crucial role in directing self-assembly towards desired architectures. Out of the many different shapes, helix has a unique position. Helical structures are ubiquitous in nature and a helical shape…

The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…

Using Density Functional Theory we theoretically study the orientational properties of uniform phases of hard kites -- two isosceles triangles joined by their common base. Two approximations are used: Scaled Particle Theory, and a new…

We introduce a model for a fluid of polydisperse rounded hard rectangles where the length and width of the rectangular core are fixed, while the roundness is taken into account by the convex envelope of a disk displaced along the perimeter…

We study computationally the local structure of aggregated systems of patchy particles. By calculating the probability distribution functions of various rotational invariants we can identify the precursors of orientation order in amorphous…

We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…

Pathways and structural dynamics of phase transformations impact performance of materials in energy and information storage technologies. Palladium hydride ($\mathrm{PdH}_x$) nanocrystals are an ideal model system for studying…

We introduce a Phase Field Crystal (PFC) model for particles with n-fold rotational symmetry in two dimensions. Our approach is based on a free energy functional that depends on the reduced one-particle density, the strength of the…

We present a method for discovering dense packings of general convex hard particles and apply it to study the dense packing behavior of a one-parameter family of particles with tetrahedral symmetry representing a deformation of the ideal…

Packings of hard polyhedra have been studied for centuries due to their mathematical aesthetic and more recently for their applications in fields such as nanoscience, granular and colloidal matter, and biology. In all these fields, particle…

In continuation of our work in [A.P. Gantapara et al., Phys. Rev. Lett. 111, 015501 (2013)], we investigate here the thermodynamic phase behavior of a family of truncated hard cubes, for which the shape evolves smoothly from a cube via a…

We studied equilibrium systems composed of wedge-shaped monodisperse molecules using hard-particle Monte Carlo simulations. Each model molecule was made up of six colinear tangent spheres with linearly decreasing diameters. Thus, the shape…

Particle shape plays an important role in the phase behavior of colloidal self-assembly. Recent progress in particle synthesis has made particles of polyhedral shapes and dimpled spherical shapes available. Here using computer simulations…

We examine nanoparticles (NPs) forming polyhedral sections of the ideal cubic lattice, simple (sc), body centered (bcc), and face centered (fcc) cubic, which are confined by facets characterized by densest and second densest {h k l}…

CoPt nanoparticle catalysts are integral to commercial fuel cells. Such systems are prohibitive to fully characterize with electronic structure calculations. Machine-learned potentials offer a scalable solution; however, such potentials are…

The quasistatic behavior of a simple 2D model of a cohesive powder under isotropic loads is investigated by Discrete Element simulations. The loose packing states, as studied in a previous paper, undergo important structural changes under…

We report on the self-assembly of inverse patchy colloids (IPC) using Monte Carlo simulations in two-dimensions. The IPC model considered in this work corresponds to either bipolar colloids or colloids decorated with complementary DNA on…