Finite-size versus Surface effects in nanoparticles

We study the finite-size and surface effects on the thermal and spatial behaviors of the magnetisation of a small magnetic particle. We consider two systems: 1) A box-shaped isotropic particle of simple cubic structure with either periodic or free boundary conditions. This case is treated analytically using the isotropic model of D-component spin vectors in the limit $D\to \infty$, including the magnetic field. 2) A more realistic particle ($\gamma$-Fe$_{2}$O$_{3}$) of ellipsoidal (or spherical) shape with open boundaries. The magnetic state in this particle is described by the anisotropic classical Dirac-Heisenberg model including exchange and dipolar interactions, and bulk and surface anisotropy. This case is dealt with by the classical Monte Carlo technique. It is shown that in both systems finite-size effects yield a positive contribution to the magnetisation while surface effects render a larger and negative contribution, leading to a net decrease of the magnetisation of the small particle with respect to the bulk system. In the system 2) the difference between the two contributions is enhanced by surface anisotropy. The latter also leads to non saturation of the magnetisation at low temperatures, showing that the magnetic order in the core of the particle is perturbed by the magnetic disorder on the surface. This is confirmed by the profile of the magnetisation.Comment: 6 pages of RevTex including 4 Figures, invited paper to 3rd EuroConference on Magnetic Properties of Fine Nanoparticles, Barcelona, October 9

SEQUENTIAL HAEMODIALYSIS AND ITS INDICATIONS

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Photometric and spectroscopic variability of the FUor star V582 Aurigae

We carried out BVRI CCD photometric observations in the field of V582 Aur from 2009 August to 2013 February. We acquired high-, medium-, and low-resolution spectroscopy of V582 Aur during this period. To study the pre-outburst variability of the target and construct its historical light curve, we searched for archival observations in photographic plate collections. Both CCD and photographic observations were analyzed using a sequence of 14 stars in the field of V582 Aur calibrated in BVRI. The pre-outburst photographic observations of V582 Aur show low-amplitude light variations typical of T Tauri stars. Archival photographic observations indicate that the increase in brightness began in late 1984 or early 1985 and the star reached the maximum level of brightness at 1986 January. The spectral type of V582 Aur can be defined as G0I with strong P Cyg profiles of H alpha and Na I D lines, which are typical of FU Orionis objects. Our BVRI photometric observations show large amplitude variations V~2.8 mag. during the 3.5 year period of observations. Most of the time, however, the star remains in a state close to the maximum brightness. The deepest drop in brightness was observed in the spring of 2012, when the brightness of the star fell to a level close to the pre-outburst. The multicolor photometric data show a color reversal during the minimum in brightness, which is typical of UX Ori variables. The corresponding spectral observations show strong variability in the profiles and intensities of the spectral lines (especially H alpha), which indicate significant changes in the accretion rate. On the basis of photometric monitoring performed over the past three years, the spectral properties of the maximal light, and the shape of the long-term light curve, we confirm the affiliation of V582 Aur to the group of FU Orionis objects.Comment: 9 pages, 8 figures, accepted for publication in A&

The exact Hohenberg-Kohn functional for a lattice model

Trabajo presentado al: "Deutsche Physikalische Gesellschaft Spring Meeting" celebrado en Dresden (Alemania) del 30 de marzo al 4 de Abril de 2014.Standard local exchange-correlation and semi-local functionals in ground-state density functional theory are known for their shortcomings in describing correct charge transfer, dissociation energies of molecular ions, and barriers of chemical reactions. To understand the failures of approximate functionals and to gain insight into the behavior of the exact functional, we investigate the exact solution of the many-body Schrödinger equation for a lattice model. Using exact diagonalization, we explicitely construct the exact Hohenberg-Kohn functional and the mapping from densities to wavefunctions. Besides the normal inter-system derivative discontinuity widely discussed in the density-functional theory community, we observe a new feature of the exact functional in the low-density limit. This "intra-system derivative discontinuity" resembles the inter-system derivative discontinuity, but is within the system. The description of many physical phenomena linked to charge-transfer processes (both in the static and dynamical regimes) require a proper account of this "intra-system derivative discontinuity".Peer reviewe

Photo-induced Dissociation of the N1–H Bond in the Imino Tautomers of Isocytosine in Water Medium

The imino tautomers of isocytosine were objects of investigation at the TD-DFT level of theory - TD BLYP/6-311++G(d,p). We studied the mechanisms of the H1-N detachment in these tautomers through excited-state reaction paths. It was proposed that these transformations occur through the 1πσ* excited-state reaction paths of the imino tautomers. The mechanisms involve dissociations of the N1–H bonds in the tautomers and lead to crossings between the reaction paths of 1πσ* and S0 electronic states. One can suppose that such processes would facilitate the tautomerizations of the imino tautomers if further mechanisms have been found. This work is licensed under a Creative Commons Attribution 4.0 International License

PLASMA THROMBOCYTOPOIETIN ACTIVITY IN CHRONIC RENAL FAILURE PATIENTS ON HEMODIALYSIS AND HEMOPERFUSION

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Precise Complexity of the Core in Dichotomous and Additive Hedonic Games

Hedonic games provide a general model of coalition formation, in which a set of agents is partitioned into coalitions, with each agent having preferences over which other players are in her coalition. We prove that with additively separable preferences, it is $\Sigma_2^p$-complete to decide whether a core- or strict-core-stable partition exists, extending a result of Woeginger (2013). Our result holds even if valuations are symmetric and non-zero only for a constant number of other agents. We also establish $\Sigma_2^p$-completeness of deciding non-emptiness of the strict core for hedonic games with dichotomous preferences. Such results establish that the core is much less tractable than solution concepts such as individual stability.Comment: ADT-2017, 15 pages in LNCS styl

Mitochondrial Genome Evolution in Annelida—A Systematic Study on Conservative and Variable Gene Orders and the Factors Influencing its Evolution

The mitochondrial genomes of Bilateria are relatively conserved in their protein-coding, rRNA, and tRNA gene complement, but the order of these genes can range from very conserved to very variable depending on the taxon. The supposedly conserved gene order of Annelida has been used to support the placement of some taxa within Annelida. Recently, authors have cast doubts on the conserved nature of the annelid gene order. Various factors may influence gene order variability including, among others, increased substitution rates, base composition differences, structure of noncoding regions, parasitism, living in extreme habitats, short generation times, and biomineralization. However, these analyses were neither done systematically nor based on well-established reference trees. Several focused on only a few of these factors and biological factors were usually explored ad-hoc without rigorous testing or correlation analyses. Herein, we investigated the variability and evolution of the annelid gene order and the factors that potentially influenced its evolution, using a comprehensive and systematic approach. The analyses were based on 170 genomes, including 33 previously unrepresented species. Our analyses included 706 different molecular properties, 20 life-history and ecological traits, and a reference tree corresponding to recent improvements concerning the annelid tree. The results showed that the gene order with and without tRNAs is generally conserved. However, individual taxa exhibit higher degrees of variability. None of the analyzed life-history and ecological traits explained the observed variability across mitochondrial gene orders. In contrast, the combination and interaction of the best-predicting factors for substitution rate and base composition explained up to 30% of the observed variability. Accordingly, correlation analyses of different molecular properties of the mitochondrial genomes showed an intricate network of direct and indirect correlations between the different molecular factors. Hence, gene order evolution seems to be driven by molecular evolutionary aspects rather than by life history or ecology. On the other hand, variability of the gene order does not predict if a taxon is difficult to place in molecular phylogenetic reconstructions using sequence data or not. We also discuss the molecular properties of annelid mitochondrial genomes considering canonical views on gene evolution and potential reasons why the canonical views do not always fit to the observed patterns without making some adjustments.publishedVersio