Oxygen vacancies in strained SrTiO3_{3} thin films: formation enthalpy and manipulation

We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar rate, and promote the formation of stable doubly ionized oxygen vacancies. Moreover, we also show that unintentional cationic vacancies introduced under typical growth conditions, produce a characteristic rotation pattern of TiO$_6$ octahedra. The local concentration of oxygen vacancies can be modulated by an electric field with an AFM tip, changing not only the local electrical potential, but also producing a non-volatile mechanical response whose sign (up/down) can be reversed by the electric field.Comment: Physical Review B (accepted for publication

Model Calculation of Electron-Phonon Couplings in a Dimer with a Non-Degenerate Orbital

We evaluate all the electron-phonon couplings derived from the one-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape. We find largely different values of the coupling parameters in the two cases, as well as different expressions of the corresponding terms in the Hamiltonian.Comment: 5 postscript figure

Special Massive Spin-2 on de Sitter Space

The theory of a massive spin-2 state on the de Sitter space -- with the mass squared equal to one sixth of the curvature -- is special for two reasons: (i) it exhibits an enhanced local symmetry; (ii) it emerges as a part of the model that gives rise to the self-accelerated Universe. The known problems of this theory are: either it cannot be coupled to a non-conformal conserved stress-tensor because of the enhanced symmetry, or it propagates a ghost-like state when the symmetry is constrained by the Lagrange multiplier method. Here we propose a solution to these problems in the linearized approximation.Comment: 9 pages, reference added, JCAP versio

La funcionalidad de los esquemas gráficos durante el aprendizaje de la Física para carreras de Ingeniería

El interés de esta investigación es describir los esquemas gráficos construidos por estudiantes de primer año de ingeniería, y explorar sus funciones didácticas. Los datos obtenidos durante catorce cuatrimestres corresponden a una actividad de apertura de un curso de Física, a partir de la lectura de una selección de textos de física y epistemología. Para su análisis se integran elementos filosóficos, científicos, históricos, estéticos y psicológicos. El estudio es etnográfico, cualitativo y émico. Los resultados permiten caracterizar, perceptual y conceptualmente, los esquemas gráficos construidos por los estudiantes de ingeniería sobre áreas canónicas de la física. Didácticamente las representaciones analizadas parecen funcionar como esquemas organizadores e integradores de sistemas conceptuales, estilos perceptuales y pautas sociocognitivas previas

A more detailed look at the Opacities for Enriched Carbon and Oxygen Mixtures

We have included opacity tables in our stellar evolution code that enable us to accurately model the structure of stars composed of mixtures with carbon and oxygen independently enhanced relative to solar. We present tests to demonstrate the effects of the new tables. Two of these are practical examples, the effect on the evolution of a thermally pulsing asymptotic giant branch star and a Wolf-Rayet Star. The changes are small but perceptible.Comment: 6 pages, 3 figures, 5 tables. Refereed version with corrections resubmitted to MNRA

Modification of chiral dimethyl tartrate through transesterification : immobilisation on POSS and enantioselectivity reversion in Sharpless asymmetric epoxidation

Modification of dimethyl tartrate has been investigated through transesterification with aminoalcohols to provide reactive functionalities for the covalent bonding of chiral tartrate to polyhedral oligomeric silsesquioxanes. The transesterification of dimethyl tartrate has been widely studied by means of using different catalytic systems and reaction conditions. Through the proper selection of both, the catalytic system and the reaction conditions, it is possible to achieve the mono- or the bis-substituted tartrate derivative as sole products. All the intermediate chiral tartrate-derived ligands were successfully used in the homogeneous enantioselective epoxidation of allylic alcohols providing moderate enantiomeric excess over the products. Attached amine groups have been used to support the modified tartrate ligands onto a haloaryl-functionalized silsesquioxane moiety. This final chiral tartrate ligand displays enantioselectivity reversion in the asymmetric epoxidation of allylic alcohols with regards to the starting dimethyl tartrate ligand, having both molecules them the same chiral sign. However, the POSS-containing ligand can be easily recovered in almost quantitative yield and reused in asymmetric epoxidation reactions. In addition, recovered silsesquioxane-pendant ligand, though displaying decreasing catalytic activity in recycling epoxidation tests, showed very stable enantioselective behavior

Biomimetic flow fields for proton exchange membrane fuel cells: A review of design trends

Bipolar Plate design is one of the most active research fields in Polymer Electrolyte Membrane Fuel Cells (PEMFCs) development. Bipolar Plates are key components for ensuring an appropriate water management within the cell, preventing flooding and enhancing the cell operation at high current densities. This work presents a literature review covering bipolar plate designs based on nature or biological structures such as fractals, leaves or lungs. Biological inspiration comes from the fact that fluid distribution systems found in plants and animals such as leaves, blood vessels, or lungs perform their functions (mostly the same functions that are required for bipolar plates) with a remarkable efficiency, after millions of years of natural evolution. Such biomimetic designs have been explored to date with success, but it is generally acknowledged that biomimetic designs have not yet achieved their full potential. Many biomimetic designs have been derived using computer simulation tools, in particular Computational Fluid Dynamics (CFD) so that the use of CFD is included in the review. A detailed review including performance benchmarking, time line evolution, challenges and proposals, as well as manufacturing issues is discussed.Ministerio de Ciencia, Innovación y Universidades ENE2017-91159-EXPMinisterio de Economía y Competitividad UNSE15-CE296

The Quest for Palladium-Catalysed Alkyl-Nitrogen Bond Formation

Our interest in the development of transition-metal catalysis for the realisation of vicinal diamination reactions of alkenes started about a decade ago. A number of successful transformations in this area have been developed using palladium catalysis. As a challenging aspect of major importance, the palladium-catalysed coupling of alkyl–nitrogen bonds constitutes the second step in diaminations of alkenes. We here discuss the details that led us to consider high-oxidation-state palladium catalysis as a key feature in such C–N bond-forming reactions. This work discusses both our own contributions and the ones from colleagues and combines the discussion of catalytic reactions and stoichiometric control experiments. It demonstrates that reductive alkyl–nitrogen bond formation from palladium(IV) proceeds with a low activation barrier and through a linear transition state of nucleophilic displacement

A general framework for nonholonomic mechanics: Nonholonomic Systems on Lie affgebroids

This paper presents a geometric description of Lagrangian and Hamiltonian systems on Lie affgebroids subject to affine nonholonomic constraints. We define the notion of nonholonomically constrained system, and characterize regularity conditions that guarantee that the dynamics of the system can be obtained as a suitable projection of the unconstrained dynamics. It is shown that one can define an almost aff-Poisson bracket on the constraint AV-bundle, which plays a prominent role in the description of nonholonomic dynamics. Moreover, these developments give a general description of nonholonomic systems and the unified treatment permits to study nonholonomic systems after or before reduction in the same framework. Also, it is not necessary to distinguish between linear or affine constraints and the methods are valid for explicitly time-dependent systems.Comment: 50 page