X-ray diffraction study of the crystal structure of the π-molecular compound pyrene···pyromellitic dianhydride at 19 K

The crystal structure of the pyrene···pyromellitic dianhydride (PMDA) π-molecular compound [(C _(16)H_(10):C_(10)-H_2O_6); PYRPMA] has been refined from intensities measured at 19 K using the low-temperature accessory designed by Samson, Goldish & Dick [J. Appl. Cryst. (1980), 13, 425-432] for a four-circle diffractometer. Earlier results for the ordered structure [Herbstein & Snyman (1969). Philos. Trans. R. Soc. London Ser. A, 264, 635-666] are confirmed and extended; at 19 K, a = 13.664 (3), b = 9.281 (2), c = 14.420 (3) Å, β = 91.80 (2)°, space group P2_1/n = 4, with two sets of pyrenes at independent centres of symmetry and the four PMDAs at general positions. The geometrical structures of the two components are in good agreement with quantum mechanical calculations. Analyses of thermal motion and packing show that one set of pyrenes is more tightly packed than the other; the principal interactions in the crystal are π-π* plane-to-plane interactions between pyrene and PMDA and >CH···O=C<, between pyrene and PMDA, and between PMDAs

The structure of the accretion disk in NGC 4258 derived from observations of its water vapor masers

A wealth of new information about the structure of the maser disk in NGC 4258 has been obtained from a series of 18 VLBA observations spanning three years, as well as from 32 additional epochs of spectral monitoring data from 1994 to the present, acquired with the VLA, Effelsberg, and GBT. The warp of the disk has been defined precisely. The thickness of the maser disk has been measured to be 12 microarcseconds (FWHM), which is slightly smaller than previously quoted upper limits. Under the assumption that the masers trace the true vertical distribution of material in the disk, from the condition of hydrostatic equilibrium the sound speed is 1.5 km/s, corresponding to a thermal temperature of 600K. The accelerations of the high velocity maser components have been accurately measured for many features on both the blue and red side of the spectrum. The azimuthal offsets of these masers from the midline (the line through the disk in the plane of the sky) and derived projected offsets from the midline based on the warp model correspond well with the measured offsets. This result suggests that the masers are well described as discrete clumps of masing gas, which accurately trace the Keplerian motion of the disk. However, we have continued to search for evidence of apparent motions caused by ``phase effects.'' This work provides the foundation for refining the estimate of the distance to NGC 4258 through measurements of feature acceleration and proper motion. The refined estimate of this distance is expected to be announced in the near future.Comment: 8 pages, 5 figures, to appear in proceedings of IAU Symposium 242 "Astrophysical Masers and their Environments", held in Alice Springs, March 200

Continuous Blooming of Convex Polyhedra

We construct the first two continuous bloomings of all convex polyhedra. First, the source unfolding can be continuously bloomed. Second, any unfolding of a convex polyhedron can be refined (further cut, by a linear number of cuts) to have a continuous blooming.Comment: 13 pages, 6 figure

Hierarchical structure-and-motion recovery from uncalibrated images

This paper addresses the structure-and-motion problem, that requires to find camera motion and 3D struc- ture from point matches. A new pipeline, dubbed Samantha, is presented, that departs from the prevailing sequential paradigm and embraces instead a hierarchical approach. This method has several advantages, like a provably lower computational complexity, which is necessary to achieve true scalability, and better error containment, leading to more stability and less drift. Moreover, a practical autocalibration procedure allows to process images without ancillary information. Experiments with real data assess the accuracy and the computational efficiency of the method.Comment: Accepted for publication in CVI

Quasicontinuum simulation of fracture at the atomic scale

We study the problem of atomic scale fracture using the recently developed quasicontinuum method in which there is a systematic thinning of the atomic-level degrees of freedom in regions where they are not needed. Fracture is considered in two distinct settings. First, a study is made of cracks in single crystals, and second, we consider a crack advancing towards a grain boundary (GB) in its path. In the investigation of single crystal fracture, we evaluate the competition between simple cleavage and crack-tip dislocation emission. In addition, we examine the ability of analytic models to correctly predict fracture behaviour, and find that the existing analytical treatments are too restrictive in their treatment of nonlinearity near the crack tip. In the study of GB-crack interactions, we have found a number of interesting deformation mechanisms which attend the advance of the crack. These include the migration of the GB, the emission of dislocations from the GB, and deflection of the crack front along the GB itself. In each case, these mechanisms are rationalized on the basis of continuum mechanics arguments

Optical Flow in Mostly Rigid Scenes

The optical flow of natural scenes is a combination of the motion of the observer and the independent motion of objects. Existing algorithms typically focus on either recovering motion and structure under the assumption of a purely static world or optical flow for general unconstrained scenes. We combine these approaches in an optical flow algorithm that estimates an explicit segmentation of moving objects from appearance and physical constraints. In static regions we take advantage of strong constraints to jointly estimate the camera motion and the 3D structure of the scene over multiple frames. This allows us to also regularize the structure instead of the motion. Our formulation uses a Plane+Parallax framework, which works even under small baselines, and reduces the motion estimation to a one-dimensional search problem, resulting in more accurate estimation. In moving regions the flow is treated as unconstrained, and computed with an existing optical flow method. The resulting Mostly-Rigid Flow (MR-Flow) method achieves state-of-the-art results on both the MPI-Sintel and KITTI-2015 benchmarks.Comment: 15 pages, 10 figures; accepted for publication at CVPR 201

Condensation of a tetrahedra rigid-body libration mode in HoBaCo4O7 : the origin of phase transition at 355 K

Rietveld profiles, Moessbauer spectra and x-ray absorption fine structure (XAFS) were analyzed through the structural phase transition at Ts = 355 K in HoBaCo4O7. Excess of the oxygen content over O7 was avoided via annealing the samples in argon flow at 600 degree C. Space groups (S.G.) Pbn21c and P63mc were used to refine the structure parameters in the low- and high-temperature phases, respectively. Additionally, the Cmc21 symmetry was considered as a concurrent model of structure of the low-temperature phase. In the high-temperature phase, severe anisotropy of thermal motion of the major part of the oxygen atoms was observed. This anisotropic motion turns to be quenched as the sample is cooled below Ts. The variation of quadrupole splitting near Ts is not similar to a steplike anomaly frequently seen at the charge-ordering transition. We observe instead a dip-like anomaly of the average quadrupole splitting near Ts. Narrow distribution of the electric field gradient (EFG) over different cobalt sites is observed and explained on the basis of point-charge model. XAFS spectra show no evidence of significant difference between YBaCo4O7 (T > Ts) and HoBaCo4O7 (T < Ts). The origin of the transition at Ts is ascribed to the condensation of the libration phonon mode associated with the rigid-body rotational movements of the starlike tetrahedral units, the building blocks of kagome network. It is shown that the condensation of the libration mode is not compatible with translation symmetry for the hexagonal S.G., but compatible for the orthorhombic S.G. The orthorhombic lattice parameters and EFG components (Vxx, Vyy, Vzz) vary smoothly with temperature at approaching Ts and closely follow each other.Comment: 13 figure

MLAPM - a C code for cosmological simulations

We present a computer code written in C that is designed to simulate structure formation from collisionless matter. The code is purely grid-based and uses a recursively refined Cartesian grid to solve Poisson's equation for the potential, rather than obtaining the potential from a Green's function. Refinements can have arbitrary shapes and in practice closely follow the complex morphology of the density field that evolves. The timestep shortens by a factor two with each successive refinement. It is argued that an appropriate choice of softening length is of great importance and that the softening should be at all points an appropriate multiple of the local inter-particle separation. Unlike tree and P3M codes, multigrid codes automatically satisfy this requirement. We show that at early times and low densities in cosmological simulations, the softening needs to be significantly smaller relative to the inter-particle separation than in virialized regions. Tests of the ability of the code's Poisson solver to recover the gravitational fields of both virialized halos and Zel'dovich waves are presented, as are tests of the code's ability to reproduce analytic solutions for plane-wave evolution. The times required to conduct a LCDM cosmological simulation for various configurations are compared with the times required to complete the same simulation with the ART, AP3M and GADGET codes. The power spectra, halo mass functions and halo-halo correlation functions of simulations conducted with different codes are compared.Comment: 20 pages, 20 figures, MNRAS in press, the code can be downloaded at http://www-thphys.physics.ox.ac.uk/users/MLAPM