Mode expansion for the density profile of crystal-fluid interfaces: Hard spheres as a test case

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 in coarse-grained, phase field type models of the statics and dynamics of crystal-fluid interfaces and are an alternative to crystallinity order parameters extracted from simulations using local crystallinity criteria. We illustrate our results for the hard sphere system using finely-resolved, three-dimensional density profiles from density functional theory of fundamental measure type.Comment: submitted for the special issue of the CODEF III conferenc

DD-optimal saturated designs: a simulation study

In this work we focus on saturated $D$-optimal designs. Using recent results, we identify $D$-optimal designs with the solutions of an optimization problem with linear constraints. We introduce new objective functions based on the geometric structure of the design and we compare them with the classical $D$-efficiency criterion. We perform a simulation study. In all the test cases we observe that designs with high values of $D$-efficiency have also high values of the new objective functions.Comment: 8 pages. Preliminary version submitted to the 7th IWS Proceeding

Unified theory for Goos-H\"{a}nchen and Imbert-Fedorov effects

A unified theory is advanced to describe both the lateral Goos-H\"{a}nchen (GH) effect and the transverse Imbert-Fedorov (IF) effect, through representing the vector angular spectrum of a 3-dimensional light beam in terms of a 2-form angular spectrum consisting of its 2 orthogonal polarized components. From this theory, the quantization characteristics of the GH and IF displacements are obtained, and the Artmann formula for the GH displacement is derived. It is found that the eigenstates of the GH displacement are the 2 orthogonal linear polarizations in this 2-form representation, and the eigenstates of the IF displacement are the 2 orthogonal circular polarizations. The theoretical predictions are found to be in agreement with recent experimental results.Comment: 15 pages, 3 figure

Message passing for vertex covers

Constructing a minimal vertex cover of a graph can be seen as a prototype for a combinatorial optimization problem under hard constraints. In this paper, we develop and analyze message passing techniques, namely warning and survey propagation, which serve as efficient heuristic algorithms for solving these computational hard problems. We show also, how previously obtained results on the typical-case behavior of vertex covers of random graphs can be recovered starting from the message passing equations, and how they can be extended.Comment: 25 pages, 9 figures - version accepted for publication in PR

Phase behaviour of binary mixtures of diamagnetic colloidal platelets in an external magnetic field

Using fundamental measure density functional theory we investigate paranematic-nematic and nematic-nematic phase coexistence in binary mixtures of circular platelets with vanishing thicknesses. An external magnetic field induces uniaxial alignment and acts on the platelets with a strength that is taken to scale with the platelet area. At particle diameter ratio lambda=1.5 the system displays paranematic-nematic coexistence. For lambda=2, demixing into two nematic states with different compositions also occurs, between an upper critical point and a paranematic-nematic-nematic triple point. Increasing the field strength leads to shrinking of the coexistence regions. At high enough field strength a closed loop of immiscibility is induced and phase coexistence vanishes at a double critical point above which the system is homogeneously nematic. For lambda=2.5, besides paranematic-nematic coexistence, there is nematic-nematic coexistence which persists and hence does not end in a critical point. The partial orientational order parameters along the binodals vary strongly with composition and connect smoothly for each species when closed loops of immiscibility are present in the corresponding phase diagram.Comment: 9 pages, to appear in J.Phys:Condensed Matte

Goos-Haenchen induced vector eigenmodes in a dome cavity

We demonstrate numerically calculated electromagnetic eigenmodes of a 3D dome cavity resonator that owe their shape and character entirely to the Goos-Haenchen effect. The V-shaped modes, which have purely TE or TM polarization, are well described by a 2D billiard map with the Goos-Haenchen shift included. A phase space plot of this augmented billiard map reveals a saddle-node bifurcation; the stable periodic orbit that is created in the bifurcation corresponds to the numerically calculated eigenmode, dictating the angle of its "V". A transition from a fundamental Gaussian to a TM V mode has been observed as the cavity is lengthened to become nearly hemispherical.Comment: 4 pages, 4 figure

A hard-sphere model on generalized Bethe lattices: Statics

We analyze the phase diagram of a model of hard spheres of chemical radius one, which is defined over a generalized Bethe lattice containing short loops. We find a liquid, two different crystalline, a glassy and an unusual crystalline glassy phase. Special attention is also paid to the close-packing limit in the glassy phase. All analytical results are cross-checked by numerical Monte-Carlo simulations.Comment: 24 pages, revised versio

Structural motifs of biomolecules

Biomolecular structures are assemblies of emergent anisotropic building modules such as uniaxial helices or biaxial strands. We provide an approach to understanding a marginally compact phase of matter that is occupied by proteins and DNA. This phase, which is in some respects analogous to the liquid crystal phase for chain molecules, stabilizes a range of shapes that can be obtained by sequence-independent interactions occurring intra- and intermolecularly between polymeric molecules. We present a singularityfree self-interaction for a tube in the continuum limit and show that this results in the tube being positioned in the marginally compact phase. Our work provides a unified framework for understanding the building blocks of biomolecules.Comment: 13 pages, 5 figure

Density functional theory for hard-sphere mixtures: the White-Bear version Mark II

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 capability to predict inhomogeneous density distributions very accurately, like the original White-Bear version, the new functional improves upon consistency with an exact scaled-particle theory relation in the case of the pure fluid. We examine consistency in detail within the context of morphological thermodynamics. Interestingly, for the pure fluid the degree of consistency of the new version is not only higher than for the original White-Bear version but also higher than for Rosenfeld's original fundamental measure theory.Comment: 16 pages, 3 figures; minor changes; J. Phys.: Condens. Matter, accepte

Local Anisotropy of Fluids using Minkowski Tensors

Statistics of the free volume available to individual particles have previously been studied for simple and complex fluids, granular matter, amorphous solids, and structural glasses. Minkowski tensors provide a set of shape measures that are based on strong mathematical theorems and easily computed for polygonal and polyhedral bodies such as free volume cells (Voronoi cells). They characterize the local structure beyond the two-point correlation function and are suitable to define indices $0\leq \beta_\nu^{a,b}\leq 1$ of local anisotropy. Here, we analyze the statistics of Minkowski tensors for configurations of simple liquid models, including the ideal gas (Poisson point process), the hard disks and hard spheres ensemble, and the Lennard-Jones fluid. We show that Minkowski tensors provide a robust characterization of local anisotropy, which ranges from $\beta_\nu^{a,b}\approx 0.3$ for vapor phases to $\beta_\nu^{a,b}\to 1$ for ordered solids. We find that for fluids, local anisotropy decreases monotonously with increasing free volume and randomness of particle positions. Furthermore, the local anisotropy indices $\beta_\nu^{a,b}$ are sensitive to structural transitions in these simple fluids, as has been previously shown in granular systems for the transition from loose to jammed bead packs