Nanomechanics of a Hydrogen Molecule Suspended between Two Equally Charged Tips

Geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte-Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO) approximation. Ground state nuclear distribution, stability, and low vibrational excitation are investigated. Ground state results predict significant deviations from the BO treatment that is based on a potential energy surface (PES) obtained with the same QMC accuracy. The quantum mechanical distribution of molecular axis direction and bond length at a sub-nanometer level is fundamental for understanding nanomechanical dynamics with embedded hydrogen. Because of the tips' arrangement, cylindrical symmetry yields a uniform azimuthal distribution of the molecular axis vector relative to the tip-tip axis. With approaching tips towards each other, the QMC sampling shows an increasing loss of spherical symmetry with the molecular axis still uniformly distributed over the azimuthal angle but peaked at the tip-tip direction for negative tip charge while peaked at the equatorial plane for positive charge. This directional behavior can be switched between both stable configurations by changing the sign of the tip charge and by controlling the tip-tip distance. This suggests an application in the field of molecular machines.Comment: 20 pages, 10 figure

Ediacaran Obduction of a Fore-Arc Ophiolite in SW Iberia: A Turning Point in the Evolving Geodynamic Setting of Peri- Gondwana

The Calzadilla Ophiolite is an ensemble of mafic and ultramafic rocks that represents the transition between lower crust and upper mantle of a Cadomian (peri-Gondwanan) fore arc. Mapping and structural analysis of the ophiolite demonstrates that it was obducted in latest Ediacaran times, because the Ediacaran-Early Cambrian sedimentary series (Malcocinado Formation) discordantly covers it. The ophiolite and emplacement-related structures are affected by Variscan deformation (Devonian-Carboniferous), which includes SW verging overturned folds (D1) and thrusts (D2), upright folds (D3), extensional faults (D4), and later faults (D5). These phases of deformation are explained in the context of Variscan tectonics as the result of the progressive collision between Gondwana and Laurussia. Qualitative unstraining of Variscan deformation reveals the primary geometry of Ediacaran-Cambrian structures and uncovers the generation of east verging thrusts as responsible for the primary obduction of the Calzadilla Ophiolite. Restoration of planar and linear structures associated with this event indicates an Ediacaran, east directed obduction of the ophiolite, that is, emplacement of the Cadomian fore arc onto inner sections of the northern margin of Gondwana. According to regional data, the obduction separates two extension-dominated stages in the tectonic evolution of the African margin of northern Gondwana preserved in southern Europe. Preobduction extension brought about the onset and widening of fore-arc and back-arc basins in the external part of the continent, while postobduction extension facilitated the formation of extensional migmatitic domes, an oceanward migration of back-arc spreading centers across peri-Gondwana, and the eventual opening of a major basin such as the Rheic Ocean

Semi-explicit residual goal-oriented estimate for linear mechanics

El objetivo de este trabajo es definir un método semiexplícito para estimar el error en cantidades de interés derivado de la resolución por elementos finitos de un problema de elasticidad lineal. En este proceso, se identifican dos etapas: una estimación implícita del error del problema adjunto y otra, explícita, asociada al problema directo (primal). La parte implícita de la estimación requiere dos fases, cada una de las cuales consiste en hacer proyecciones sobre espacios de funciones burbuja. Estas proyecciones sobre espacios burbuja comportan operaciones locales y, por tanto, son de bajo coste. Las dos fases se encargan de estimar el error interior en los elementos y la contribución de las aristas (asociada a los saltos de tensiones normales). El carácter implícito de esta parte de la estimación se aplica a la resolución de los problemas locales en espacios de dimensión pequeña. Se analiza también la posibilidad de escoger espacios de funciones burbuja locales de una sola dimensión (fijando la forma de la burbuja y determinando únicamente el coeficiente escalar que la multiplica), lo cual, en la práctica, convierte esta fase en explícita. La parte explícita de la estimación inyecta en el residuo débil primal la aproximación del error adjunto estimada en la primera fase. Esta estrategia es similar a la empleada en el método DWR, pero utilizando una formulación débil del residuo e inyectando un error dual en vez de utilizar una solución posprocesada. La metodología propuesta se valida con su aplicación a un ejemplo numérico.We aim at defining a semi-explicit approach to estimate the error in quantities of interest associated with the Finite Element solution of a linear elasticity problem. The advocated procedure is split in two parts, an implicit error estimate for the adjoint problem and an explicit estimate assessing the error in the direct (primal) problem. The implicit part of the estimate (on the adjoint problem) embraces two phases, each consisting in projecting the error on “bubble” functional spaces. The projections are low-cost operations due to their local nature. The two phases account the error in the interior of the elements and the contribution of the elementary edges (associated with the tractions jump). The implicit character of this part is provided by the solution of the local problems in low-dimensional functional spaces. We also analyze the particular case of selecting one-dimensional functional spaces (setting the shape of the bubble and computing a scalar coefficient), which, in practice, make this part of the process explicit. The explicit part of the estimate consists in injecting in the weak primal residual the approximation of the adjoint error obtained in the first phase. This approach is similar to the DWR method but using a weak formulation of the residual and injecting an implicitly estimated adjoint error rather than a post-processed solution. The proposed methodology is validated in a numerical examplePeer ReviewedPostprint (published version

Cognitive outcome and gamma noise power unrelated to neuregulin 1 and 3 variation in schizophrenia

Background Neuregulins are a family of signalling proteins that orchestrate a broad range of cellular responses. Four genes encoding Neuregulins 1–4 have been identified so far in vertebrates. Among them, Neuregulin 1 and Neuregulin 3 have been reported to contribute to an increased risk for developing schizophrenia. We hypothesized that three specific variants of these genes (rs6994992 and rs3924999 for Neuregulin 1 and rs10748842 for Neuregulin 3) that have been related to this illness may modify information processing capacity in the cortex, which would be reflected in electrophysiological parameters (P3b amplitude or gamma noise power) and/or cognitive performance. Methods We obtained DNA from 31 patients with schizophrenia and 23 healthy controls and analyzed NRG1 rs6994992, NRG1 rs3924999 and NRG3 rs10748842 promoter polymorphisms by allelic discrimination with real-time polymerase chain reaction (PCR). We compared cognitive outcome, P300 amplitude parameters and an electroencephalographic measure of noise power in the gamma band between the groups dichotomized according to genotype. Results Contrary to our hypothesis, we could not detect any significant influence of variation in Neuregulin 1/Neuregulin 3 polymorphisms on cognitive performance or electrophysiological parameters of patients with schizophrenia. Conclusions Despite our findings, we cannot discard that other genetic variants and, more likely, interactions between those variants and with genetic variation related to different pathways may still influence cerebral processing in schizophrenia

Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver surfaces

We investigate the role played by electron-hole pair and phonon excitations in the interaction of reactive gas molecules and atoms with metal surfaces. We present a theoretical framework that allows us to evaluate within a full-dimensional dynamics the combined contribution of both excitation mechanisms while the gas particle-surface interaction is described by an ab-initio potential energy surface. The model is applied to study energy dissipation in the scattering of N$_2$ on W(110) and N on Ag(111). Our results show that phonon excitation is the dominant energy loss channel whereas electron-hole pair excitations represent a minor contribution. We substantiate that, even when the energy dissipated is quantitatively significant, important aspects of the scattering dynamics are well captured by the adiabatic approximation.Comment: 4pages and 3 figure

Direct resolution of unoccupied states in solids via two photon photoemission

Non-linear effects in photoemission are shown to open a new access to the band structure of unoccupied states in solids, totally different from hitherto used photoemission spectroscopy. Despite its second-order nature, strong resonant transitions occur, obeying exact selection rules of energy, crystal symmetry, and momentum. Ab-initio calculations are used to demonstrate that such structures are present in low-energy laser spectroscopy experimental measurements on Si previously published. Similar resonances are expected in ultraviolet angle-resolved photoemission spectra, as shown in a model calculation on Al.Comment: 12 pages, including 4 figure

Strict error bounds for linear solid mechanics problems using a subdomain-based flux-free method

We discuss, in this paper, a flux-free method for the computation of strict upper bounds of the energy norm of the error in a Finite Element (FE) computation. The bounds are strict in the sense that they refer to the difference between the displacement computed on the FE mesh and the exact displacement, solution of the continuous equations, rather than to the difference between the displacements computed on two FE meshes, one coarse and one refined. This method is based on the resolution of a series of local problems on patches of elements and does not require the resolution of a previous problem of flux equilibration, as happens with other methods. The paper concentrates more specifically on linear solid mechanics issues, and on the assessment of the energy norm of the error, seen as a necessary tool for the estimation of the error in arbitrary quantities of interest (linear functional outputs). Applications in both 2D and 3D are presented.Peer ReviewedPostprint (author’s final draft