GTI-space : the space of generalized topological indices

A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way. Thisapproach defines a GTI-space from which both simple and composite TIs represent particular subspaces. Accordingly, simple TIs such as Wiener, Balaban, Zagreb, Harary and Randićconnectivity indices are expressed by means of the same GTI representation introduced for composite TIs such as hyper-Wiener, molecular topological index (MTI), Gutman index andreverse MTI. Using GTI-space approach we easily identify mathematical relations between some composite and simple indices, such as the relationship between hyper-Wiener and Wiener index and the relation between MTI and first Zagreb index. The relation of the GTI space with the sub-structural cluster expansion of property/activity is also analysed and some routes for the applications of this approach to QSPR/QSAR are also given

Concentration Dependence of Superconductivity and Order-Disorder Transition in the Hexagonal Rubidium Tungsten Bronze RbxWO3. Interfacial and bulk properties

We revisited the problem of the stability of the superconducting state in RbxWO3 and identified the main causes of the contradictory data previously published. We have shown that the ordering of the Rb vacancies in the nonstoichiometric compounds have a major detrimental effect on the superconducting temperature Tc.The order-disorder transition is first order only near x = 0.25, where it cannot be quenched effectively and Tc is reduced below 1K. We found that the high Tc's which were sometimes deduced from resistivity measurements, and attributed to compounds with .25 < x < .30, are to be ascribed to interfacial superconductivity which generates spectacular non-linear effects. We also clarified the effect of acid etching and set more precisely the low-rubidium-content boundary of the hexagonal phase.This work makes clear that Tc would increase continuously (from 2 K to 5.5 K) as we approach this boundary (x = 0.20), if no ordering would take place - as its is approximately the case in CsxWO3. This behaviour is reminiscent of the tetragonal tungsten bronze NaxWO3 and asks the same question : what mechanism is responsible for this large increase of Tc despite the considerable associated reduction of the electron density of state ? By reviewing the other available data on these bronzes we conclude that the theoretical models which are able to answer this question are probably those where the instability of the lattice plays a major role and, particularly, the model which call upon local structural excitations (LSE), associated with the missing alkali atoms.Comment: To be published in Physical Review

A numerical study of multi-soliton configurations in a doped antiferromagnetic Mott insulator

We evaluate from first principles the self-consistent Hartree-Fock energies for multi-soliton configurations in a doped, spin-1/2, antiferromagnetic Mott insulator on a two-dimensional square lattice. We find that nearest-neighbor Coulomb repulsion stabilizes a regime of charged meron-antimeron vortex soliton pairs over a region of doping from 0.05 to 0.4 holes per site for intermediate coupling 3 < U/t <8. This stabilization is mediated through the generation of ``spin-flux'' in the mean-field antiferromagnetic (AFM) background. Holes cloaked by a meron-vortex in the spin-flux AFM background are charged bosons. Our static Hartree-Fock calculations provide an upper bound on the energy of a finite density of charged vortices. This upper bound is lower than the energy of the corresponding charged stripe configurations. A finite density of charge carrying vortices is shown to produce a large number of unoccupied electronic levels in the Mott-Hubbard charge transfer gap. These levels lead to significant band tailing and a broad mid-infrared band in the optical absorption spectrum as observed experimentally. At very low doping (below 0.05) the doping charges create extremely tightly bound meron-antimeron pairs or even isolated conventional spin-polarons, whereas for very high doping (above 0.4) the spin background itself becomes unstable to formation of a conventional Fermi liquid and the spin-flux mean-field is energetically unfavorable. Our results point to the predominance of a quantum liquid of charged, bosonic, vortex solitons at intermediate coupling and intermediate doping concentrations.Comment: 12 pages, 25 figures; added references, modified/eliminated some figure

Onset of magnetism in B2 transition metals aluminides

Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl, NiAl) phases with point defects are presented. The calculations were performed using the coherent potential approximation within the Korringa-Kohn-Rostoker method (KKR-CPA) for the disordered case and the tight-binding linear muffin-tin orbital (TB-LMTO) method for the intermetallic compounds. We studied in particular the onset of magnetism in Fe-Al and Co-Al systems as a function of the defect structure. We found the appearance of large local magnetic moments associated with the transition metal (TM) antisite defect in FeAl and CoAl compounds, in agreement with the experimental findings. Moreover, we found that any vacancies on both sublattices enhance the magnetic moments via reducing the charge transfer to a TM atom. Disordered Fe-Al alloys are ferromagnetically ordered for the whole range of composition studied, whereas Co-Al becomes magnetic only for Co concentration >0.5.Comment: 11 pages with 9 embedded postscript figures, to be published in Phys.Rev.

Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions

Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal growth, etc.). This article reviews two methods to estimate both interfacial free energies and line tensions by Monte Carlo simulations of simple models, (e.g. the Ising model, a symmetrical binary Lennard-Jones fluid exhibiting a miscibility gap, and a simple Lennard-Jones fluid). One method is based on thermodynamic integration. This method is useful to study flat and inclined interfaces for Ising lattices, allowing also the estimation of line tensions of three-phase contact lines, when the interfaces meet walls (where "surface fields" may act). A generalization to off-lattice systems is described as well. The second method is based on the sampling of the order parameter distribution of the system throughout the two-phase coexistence region of the model. Both the interface free energies of flat interfaces and of (spherical or cylindrical) droplets (or bubbles) can be estimated, including also systems with walls, where sphere-cap shaped wall-attached droplets occur. The curvature-dependence of the interfacial free energy is discussed, and estimates for the line tensions are compared to results from the thermodynamic integration method. Basic limitations of all these methods are critically discussed, and an outlook on other approaches is given

An Integrated TCGA Pan-Cancer Clinical Data Resource to Drive High-Quality Survival Outcome Analytics

For a decade, The Cancer Genome Atlas (TCGA) program collected clinicopathologic annotation data along with multi-platform molecular profiles of more than 11,000 human tumors across 33 different cancer types. TCGA clinical data contain key features representing the democratized nature of the data collection process. To ensure proper use of this large clinical dataset associated with genomic features, we developed a standardized dataset named the TCGA Pan-Cancer Clinical Data Resource (TCGA-CDR), which includes four major clinical outcome endpoints. In addition to detailing major challenges and statistical limitations encountered during the effort of integrating the acquired clinical data, we present a summary that includes endpoint usage recommendations for each cancer type. These TCGA-CDR findings appear to be consistent with cancer genomics studies independent of the TCGA effort and provide opportunities for investigating cancer biology using clinical correlates at an unprecedented scale. Analysis of clinicopathologic annotations for over 11,000 cancer patients in the TCGA program leads to the generation of TCGA Clinical Data Resource, which provides recommendations of clinical outcome endpoint usage for 33 cancer types

Search for direct production of charginos and neutralinos in events with three leptons and missing transverse momentum in √s = 7 TeV pp collisions with the ATLAS detector

A search for the direct production of charginos and neutralinos in final states with three electrons or muons and missing transverse momentum is presented. The analysis is based on 4.7 fb−1 of proton–proton collision data delivered by the Large Hadron Collider and recorded with the ATLAS detector. Observations are consistent with Standard Model expectations in three signal regions that are either depleted or enriched in Z-boson decays. Upper limits at 95% confidence level are set in R-parity conserving phenomenological minimal supersymmetric models and in simplified models, significantly extending previous results

Measurement of D*+/- meson production in jets from pp collisions at sqrt(s) = 7 TeV with the ATLAS detector

This paper reports a measurement of D*+/- meson production in jets from proton-proton collisions at a center-of-mass energy of sqrt(s) = 7 TeV at the CERN Large Hadron Collider. The measurement is based on a data sample recorded with the ATLAS detector with an integrated luminosity of 0.30 pb^-1 for jets with transverse momentum between 25 and 70 GeV in the pseudorapidity range |eta| < 2.5. D*+/- mesons found in jets are fully reconstructed in the decay chain: D*+ -> D0pi+, D0 -> K-pi+, and its charge conjugate. The production rate is found to be N(D*+/-)/N(jet) = 0.025 +/- 0.001(stat.) +/- 0.004(syst.) for D*+/- mesons that carry a fraction z of the jet momentum in the range 0.3 < z < 1. Monte Carlo predictions fail to describe the data at small values of z, and this is most marked at low jet transverse momentum.Comment: 10 pages plus author list (22 pages total), 5 figures, 1 table, matches published version in Physical Review

Gyroid cuticular structures in butterfly wing scales: biological photonic crystals

We present a systematic study of the cuticular structure in the butterfly wing scales of some papilionids (Parides sesostris and Teinopalpus imperialis) and lycaenids (Callophrys rubi, Cyanophrys remus, Mitoura gryneus and Callophrys dumetorum). Using published scanning and transmission electron microscopy (TEM) images, analytical modelling and computer-generated TEM micrographs, we find that the three-dimensional cuticular structures can be modelled by gyroid structures with various filling fractions and lattice parameters. We give a brief discussion of the formation of cubic gyroid membranes from the smooth endoplasmic reticulum in the scale's cell, which dry and harden to leave the cuticular structure behind when the cell dies. The scales of C. rubi are a potentially attractive biotemplate for producing three-dimensional optical photonic crystals since for these scales the cuticle-filling fraction is nearly optimal for obtaining the largest photonic band gap in a gyroid structure

Towards Autonomous Multi-UAV U-Space Operation Planning

One of the main challenges in the real-world adoption of multi-Uncrewed Aerial Vehicle (UAV) systems lies in the specification of operations and the management of dynamic tasks in varied operational contexts. In this paper, we propose a multi-UAV planning architecture to reduce the level of specialized expertise necessary for handling multi-UAV systems. Furthermore, this work is the first step towards designing a multi-UAV planning architecture that integrates with the U-space services specified in EU regulatory 2021/664. We propose two declarative languages: (i) an Agent-Language for expressing mitigation and safety objectives for individual UAVs, and (ii) an Operation-Language to enable users to plan high-level multi-UAV operations based on the available resources. The languages enable automatic on-the-fly re-planning if any UAVs abort the mission unexpectedly. The initial result of the multi-UAV planning architecture is showcased in three simulated UAVs running as Software-In-The-Loop (SITL), to demonstrate its capabilities.</p