Physisorption of helium on a TiO2(110) surface: periodic and finite clusters approaches

Workshop CMST Action CM1200 CODECS: Holistic Computational Spectroscopy, 16-18 November 2011, Pisa, Italy. http://codecs.sns.it/index.php/Holistic_Computational_SpectroscopyAs a proto-typical case of physisorption on an extended transition-metal oxide surface, the interaction of a helium atom with a TiO2(110) surface is studied here by using finite cluster and periodic approaches and both wavefunction-based (post Hartree-Fock) quantum chemistry methods, as well as density functional theory. The finite cluster approach is applied to provide reference results at coupled-cluster and perturbative second-order Möller-Plesset levels of theory. It is shown that once the basis set is specifically tailored to minimize the basis set superposition error, periodic calculations using the Perdew Burke-Ernzerhof functional yield short and medium-range interaction potentials in very reasonable agreement with those obtained using the correlated wave-function-based methods, while small long-range dispersion corrections are necessary to reproduce the correct asymptotic behavior. This study is aimed at the simulation of helium droplet-mediated deposition of metallic clusters on oxide surfaces.Peer Reviewe

Revision del proceso de la administracion estrategica, estudio del paradigma de estrategia, estructura y equifinalidad: una investigacion empirica en empresas en noreste de México

Palabras claves: Caos, estrategia, estructura, equifinalidad, , situacional, sistemasResumen. Esta investigación busca comprobar empíricamente el paradigma entre estrategiaestructura y equifinalidad en empresas del noreste de México. Se llevó al cabo un estudio a través de la aplicación de cuestionarios a negocios de esa parte del país. Se consideró como variable independiente la existencia del modelo de Chandler acerca de que la “estructura organizacional sigue a la estrategia”. La variable dependiente, se establece como la obtención de resultados equifinales (igualmente finales), con o sin la existencia del paradigma de estrategia-estructura. Dos contribuciones emergen de este estudio. La primera consiste en haber encontrado que efectivamente existe una relación entre estrategia y estructura en las empresas investigadas. La segunda, y más importante, es que se evidenció, con prueba empírica, el paradigma de equifinalidad. Se necesita mayor investigación para poder determinar las razones para el funcionamiento de este paradigma. La naturaleza holística de la Administración Estratégica puede ser la que explique el éxito final, “sin importar los inicios”.Key words: Chaos, equifinality, situational, strategy, structure, systemAbstract. The objective of this research is to test empirically the strategy, structure and equifinality paradigm in northeast México companies. Businesses, in this region of the country, were studied through the application of a questionnaire. The paradigm of Chandler regarding “structure follows strategy” is the independent variable. The dependent variable is established as finding equifinal results with or without the presence of the strategy -structure paradigm. From this study, two contributions materialize. The first one is that it is effectively true the relationship between strategy and structure. The second and more important one is that the equifinality paradigm was in fact true and empirical evidence was obtained. To determine the reasons for the functioning of this paradigm, more research is needed. “No matter the beginnings”, final success may be explained by the wholistic nature of management

Revisión del proceso de la administración estratégica, estudio del paradigma de estrategia, estructura y equifinalidad: Una investigación empírica en empresas del noreste de Mexico

The objective of this research is to test empirically the strategy, structure and equifinalityparadigm in northeast México companies. Businesses, in this region of the country, were studied through the application of a questionnaire. The paradigm of Chandler regarding “structure follows strategy” is the independent variable. The dependent variable is established as finding equifinal results with or without the presence of the strategy-structure paradigm. From this study, two contributions materialize. The first one is that it is effectively true the relationship between strategy and structure. The second and more important one is that the equifinality paradigm was in fact true and empirical evidence was obtained. To determine the reasons for the functioning of this paradigm, more research is needed. “No matter the beginnings”, final success may be explained by the wholistic nature of management.Esta investigación busca comprobar empíricamente el paradigma entre estrategiaestructura y equifinalidad en empresas del noreste de México. Se llevó al cabo un estudio a través de la aplicación de cuestionarios a negocios de esa parte del país. Se consideró como variable independiente la existencia del modelo de Chandler acerca de que la “estructura organizacional sigue a la estrategia”. La variable dependiente, se establece como la obtención de resultados equifinales (igualmente finales), con o sin la existencia del paradigma de estrategia-estructura. Dos contribuciones emergen de este estudio. La primera consiste en haber encontrado que efectivamente existe una relación entre estrategia y estructura en las empresas investigadas. La segunda, y más importante, es que se evidenció, con prueba empírica, el paradigma de equifinalidad

Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

This paper is the first of a two-part series dealing with quantum-mechanical (density-functional-based) studies of helium-mediated deposition of catalytic species on the rutile TiO2(110)-(1×1) surface. The interaction of helium with the TiO2(110)-(1×1) surface is first evaluated using the Perdew-Burke-Ernzerhof functional at a numerical grid dense enough to build an analytical three-dimensional potential energy surface. Three (two prototype) potential models for the He-surface interaction in helium scattering calculations are analyzed to build the analytical potential energy surface: (1) the hard-corrugated-wall potential model; (2) the corrugated-Morse potential model; and (3) the three-dimensional Morse potential model. Different model potentials are then used to study the dynamics upon collision of a 4He300 cluster with the TiO2(110) surface at zero temperature within the framework of a time-dependent density-functional approach for the quantum fluid [D. Mateo, D. Jin, M. Barranco, and M. Pi, J. Chem. Phys. 134, 044507 (2011)] and classical dynamics calculations. The laterally averaged density functional theory-based potential with an added long-range dispersion interaction term is further applied. At variance with classical dynamics calculations, showing helium droplet splashing out of the surface at impact, the time evolution of the macroscopic helium wave-function predicts that the helium droplet spreads on the rutile surface and leads to the formation of a thin film above the substrate. This work thus provides a basis for simulating helium mediated deposition of metallic clusters embedded within helium nanodroplets

Granular components of cement: Influence of mixture composition

Raw granular materials used in cement manufacturing are limestone grains displaying a broad size distribution, ranging from microns to a couple of inches. They are stored as pyramidal heaps and, although empirical homogenization techniques are used with good results, there are important factors like segregation and grinding conditions that produce mixtures with different poorly controlled size. For this reason, the stability of the heaps strongly depends on these factors and it is important to study the influence of the respective amounts of particles of different sizes on the properties of the mixture. In this work, we report experiments analyzing the relationship between the characteristic angles of equilibrium of the heaps and the geometry, size and chemical composition of the grains. We also look for correlations between the values of the characteristic angles and the relative amounts of grains of different sizes that make up the materials. We demonstrate that the chemical composition is correlated with the geometry of the grains and that their aspect ratio does not influence the critical angles. We also show that the critical angles mostly depend on the relative amount of fine grains in the granular mixture and on the dispersion of the sizes. The results obtained allow one to draw conclusions that may be relevant to the treatment and storage of raw materials in the cement industry.Fil: Vidales, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Ippolito, Irene Paula. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Física. Grupo de Medios Porosos; ArgentinaFil: Benegas, Oscar Armando. Universidad Nacional de San Luis; ArgentinaFil: Aguirre, F.. Universidad Nacional de San Luis; ArgentinaFil: Nocera, O. C.. Universidad Nacional de San Luis; ArgentinaFil: Baudino, M. R.. Universidad Nacional de San Luis; Argentin

The Intermediate Scale Branch of the Landscape

Three branches of the string theory landscape have plausibly been identified. One of these branches is expected to exhibit a roughly logarithmic distribution of supersymmetry breaking scales. The original KKLT models are in this class. We argue that certain features of the KKLT model are generic to this branch, and that the resulting phenomenology depends on a small set of discrete choices. As in the MSSM, the weak scale in these theories is tuned; a possible explanation is selection for the dark matter density.Comment: 16 pages. More thorough analysis; additonal reference

Point‑of‑care ultrasound in cardiorespiratory arrest (POCUS‑CA): narrative review article.

The POCUS-CA (Point-of-care ultrasound in cardiac arrest) is a diagnostic tool in the Intensive Care Unit and Emergency Department setting. The literature indicates that in the patient in a cardiorespiratory arrest it can provide information of the etiology of the arrest in patients with non-defibrillable rhythms, assess the quality of compressions during cardiopulmonary resuscitation (CPR), and define prognosis of survival according to specific findings and, thus, assist the clinician in decision-making during resuscitation. This narrative review of the literature aims to expose the usefulness of ultrasound in the setting of cardiorespiratory arrest as a tool that allows making a rapid diagnosis and making decisions about reversible causes of this entity. More studies are needed to support the evidence to make ultrasound part of the resuscitation algorithms. Teamwork during cardiopulmonary resuscitation and the inclusion of ultrasound in a multidisciplinary approach is important to achieve a favorable clinical outcomepost-print2391 K

Evidence for a bound on the lifetime of de Sitter space

Recent work has suggested a surprising new upper bound on the lifetime of de Sitter vacua in string theory. The bound is parametrically longer than the Hubble time but parametrically shorter than the recurrence time. We investigate whether the bound is satisfied in a particular class of de Sitter solutions, the KKLT vacua. Despite the freedom to make the supersymmetry breaking scale exponentially small, which naively would lead to extremely stable vacua, we find that the lifetime is always less than about exp(10^(22)) Hubble times, in agreement with the proposed bound.Comment: 28 page

Study of KIC 8561221 observed by Kepler: an early red giant showing depressed dipolar modes

The continuous high-precision photometric observations provided by the CoRoT and Kepler space missions have allowed us to better understand the structure and dynamics of red giants using asteroseismic techniques. A small fraction of these stars shows dipole modes with unexpectedly low amplitudes. The reduction in amplitude is more pronounced for stars with higher frequency of maximum power. In this work we want to characterize KIC 8561221 in order to confirm that it is currently the least evolved star among this peculiar subset and to discuss several hypotheses that could help explain the reduction of the dipole mode amplitudes. We used Kepler short- and long-cadence data combined with spectroscopic observations to infer the stellar structure and dynamics of KIC 8561221. We then discussed different scenarios that could contribute to the reduction of the dipole amplitudes such as a fast rotating interior or the effect of a magnetic field on the properties of the modes. We also performed a detailed study of the inertia and damping of the modes. We have been able to characterize 37 oscillations modes, in particular, a few dipole modes above nu_max that exhibit nearly normal amplitudes. We have inferred a surface rotation period of around 91 days and uncovered the existence of a variation in the surface magnetic activity during the last 4 years. As expected, the internal regions of the star probed by the l = 2 and 3 modes spin 4 to 8 times faster than the surface. With our grid of standard models we are able to properly fit the observed frequencies. Our model calculation of mode inertia and damping give no explanation for the depressed dipole modes. A fast rotating core is also ruled out as a possible explanation. Finally, we do not have any observational evidence of the presence of a strong deep magnetic field inside the star.Comment: Accepted in A&A. 17 pages, 16 figure