Novel Features Arising in the Maximally Random Jammed Packings of Superballs

Dense random packings of hard particles are useful models of granular media and are closely related to the structure of nonequilibrium low-temperature amorphous phases of matter. Most work has been done for random jammed packings of spheres, and it is only recently that corresponding packings of nonspherical particles (e.g., ellipsoids) have received attention. Here we report a study of the maximally random jammed (MRJ) packings of binary superdisks and monodispersed superballs whose shapes are defined by |x_1|^2p+...+|x_2|^2p<=1 with d = 2 and 3, respectively, where p is the deformation parameter with values in the interval (0, infinity). We find that the MRJ densities of such packings increase dramatically and nonanalytically as one moves away from the circular-disk and sphere point. Moreover, the disordered packings are hypostatic and the local arrangements of particles are necessarily nontrivially correlated to achieve jamming. We term such correlated structures "nongeneric". The degree of "nongenericity" of the packings is quantitatively characterized by determining the fraction of local coordination structures in which the central particles have fewer contacting neighbors than average. We also show that such seemingly special packing configurations are counterintuitively not rare. As the anisotropy of the particles increases, the fraction of rattlers decreases while the minimal orientational order increases. These novel characteristics result from the unique rotational symmetry breaking manner of the particles.Comment: 20 pages, 8 figure

Solid molecular hydrogen: The Broken Symmetry Phase

By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We present results for the equation of state, lattice parameters and vibronic frequencies, in very good agreement with experimental observations. Anharmonic quantum corrections to the vibrational frequencies are estimated using available data on H2 and D2. We assign the observed modes to specific symmetry representations.Comment: 5 pages (twocolumn), 4 Postscript figures. To appear in Phys. Rev. Let

Crystalline inclusion of wheel-and-axle diol hosts featuring benzo[b]thiophene units as a lateral construction element

By applying the “wheel-and-axle” host concept and incorporating a previously developed heteroaromatic substitution strategy, a new type of diol host featuring two di(benzo[b]thien-2-yl)hydroxymethyl units attached to both ends of a central ethynylene (3) and 1,4-phenylene (4) moiety is reported. The syntheses of the host compounds are described, and solvent inclusion formation via crystallization has extensively been studied showing a remarkable inclusion capability of the compounds. X-ray diffraction analysis of relevant crystal structures have been performed and comparatively discussed. Vapor sorption behavior of the compounds as solid receptor films coated on a quartz crystal microbalance considering a variety of solvent vapors has been scrutinized, indicating potential application as mass sensitive materials

Optimal Packings of Superballs

Dense hard-particle packings are intimately related to the structure of low-temperature phases of matter and are useful models of heterogeneous materials and granular media. Most studies of the densest packings in three dimensions have considered spherical shapes, and it is only more recently that nonspherical shapes (e.g., ellipsoids) have been investigated. Superballs (whose shapes are defined by |x1|^2p + |x2|^2p + |x3|^2p <= 1) provide a versatile family of convex particles (p >= 0.5) with both cubic- and octahedral-like shapes as well as concave particles (0 < p < 0.5) with octahedral-like shapes. In this paper, we provide analytical constructions for the densest known superball packings for all convex and concave cases. The candidate maximally dense packings are certain families of Bravais lattice packings. The maximal packing density as a function of p is nonanalytic at the sphere-point (p = 1) and increases dramatically as p moves away from unity. The packing characteristics determined by the broken rotational symmetry of superballs are similar to but richer than their two-dimensional "superdisk" counterparts, and are distinctly different from that of ellipsoid packings. Our candidate optimal superball packings provide a starting point to quantify the equilibrium phase behavior of superball systems, which should deepen our understanding of the statistical thermodynamics of nonspherical-particle systems.Comment: 28 pages, 16 figure

Herringbone ordering and lattice distortions in a planar-molecule model for Langmuir monolayers

A model of planar molecules, made up of "atoms" interacting by Lennard-Jones potentials and arranged to mimic the cross section of alkyl chains, is used to study the problem of backbone plane ordering in Langmuir monolayers. It is shown that two minima of the interaction energy are reached if molecules lie on the sites of a centered rectangular lattice in a herringbone configuration with two different dihedral angles. These orientationally ordered phases can be related to the so-called herringbone and pseudoherringbone structures, whose lattice distortions qualitatively agree with those determined by means of grazing incidence x-ray diffraction experiments on Langmuir monolayers. A third energy minimum is obtained for a configuration of parallel molecules on an oblique lattice, which has also been observed in some experiments. The competition between the three phases is investigated, upon varying geometric parameters of the model molecules and surface pressure. The effect of temperature is analyzed in a mean field approximation, by taking into account the orientational entropy contribution on a lattice system with variable unit cell parameters. In this framework the transition to an orientationally disordered phase is also pointed out

Surface gravity waves in deep fluid at vertical shear flows

Special features of surface gravity waves in deep fluid flow with constant vertical shear of velocity is studied. It is found that the mean flow velocity shear leads to non-trivial modification of surface gravity wave modes dispersive characteristics. Moreover, the shear induces generation of surface gravity waves by internal vortex mode perturbations. The performed analytical and numerical study provides, that surface gravity waves are effectively generated by the internal perturbations at high shear rates. The generation is different for the waves propagating in the different directions. Generation of surface gravity waves propagating along the main flow considerably exceeds the generation of surface gravity waves in the opposite direction for relatively small shear rates, whereas the later wave is generated more effectively for the high shear rates. From the mathematical point of view the wave generation is caused by non self-adjointness of the linear operators that describe the shear flow.Comment: JETP, accepte

Two-Dimensional 1,3,5-Tris(4-carboxyphenyl)benzene Self-Assembly at the 1-Phenyloctane/Graphite Interface Revisited

International audienceTwo-dimensional (2D) self-assembly of star-shaped 1,3,5-tris(4-carboxyphenyl)benzene molecules is investigated. Scanning tunneling microscopy reveals that this molecule can form three hydrogen-bonded networks at the 1-phenyloctane/graphite interface. One of these structures is close-packed and the two other ones are porous structures, with hexagonal and rectangular cavities. The network with rectangular cavities appears to be the most stable structure