938 research outputs found

    Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

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    Tight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated

    Fast A Posteriori State Error Estimation for Reliable Frequency Sweeping in Microwave Circuits via the Reduced-Basis Method

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    We develop a compact, reliable model order reduction approach for fast frequency sweeps in microwave circuits by means of the reduced-basis method. Contrary to what has been previously done, special emphasis is placed on certifying the accuracy of the reduced-order model with respect to the original full-order model in an effective and efficient way. Previous works on model order reduction accuracy certification rely on costly a posteriori\textit{a posteriori} error estimators, which typically require expensive inf-sup\textit{inf-sup} constant evaluations of the underlying full-order model. This scenario is often too time-consuming and unaffordable in electromagnetic applications. As a result, less expensive and heuristic error estimators are commonly used instead. Very often, one is interested in knowing about the full state vector, instead of just some output quantities derived from the full state. Therefore, error estimators for the full state vector become relevant. In this work, we detail the frequency behavior of both the electric field and the state error when an approximation to the electric field solution is carried out. Both field quantities share the same frequency behavior. Based on this observation, we focus on the efficient estimation of the electric field state error and propose a fast evaluation of the reduced-order model state error in the frequency band of analysis, minimizing the number of full-order model evaluations. This methodology is of paramount importance to carry out a reliable fast frequency sweep in microwave circuits. Finally, real-life applications will illustrate the capabilities and efficiency of the proposed approach.Comment: 24 pages, 13 Figures, 6 Table

    Adaptive Interpolatory MOR by Learning the Error Estimator in the Parameter Domain

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    Interpolatory methods offer a powerful framework for generating reduced-order models (ROMs) for non-parametric or parametric systems with time-varying inputs. Choosing the interpolation points adaptively remains an area of active interest. A greedy framework has been introduced in Feng et al. [ESAIM: Math. Model. Numer. Anal. 51(6), 2017] and in Feng and Benner [IEEE Trans. Microw. Theory Techn. 67(12), 2019] to choose interpolation points automatically using a posteriori error estimators. Nevertheless, when the parameter range is large or if the parameter space dimension is larger than two, the greedy algorithm may take considerable time, since the training set needs to include a considerable number of parameters. As a remedy, we introduce an adaptive training technique by learning an efficient a posteriori error estimator over the parameter domain. A fast learning process is created by interpolating the error estimator using radial basis functions (RBF) over a fine parameter training set, representing the whole parameter domain. The error estimator is evaluated only on a coarse training set including a few parameter samples. The algorithm is an extension of the work in Chellappa et al. [arXiv e-prints 1910.00298] to interpolatory model order reduction (MOR) in frequency domain. Beyond this work, we use a newly proposed inf-sup-constant-free error estimator in the frequency domain, which is often much tighter than the error estimator using the inf-sup constant.Comment: 21 pages, 6 figures, 3 tables. Submitted to the proceedings of MODRED 201

    2D chiral structures in quinoline mixed Langmuir monolayers.

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    Chirality at interfaces is a relevant topic in nanoscience, as well as a key point for prebiotic chemistry. Mixed Langmuir monolayers, composed of the anionic phospholipid dimyristoyl phosphatidic acid (DMPA) and the cationic amphiphilic quinoline derivative 2-methyl-1-octadecylquinoline (MQ) have been built at the air-water interface. Both DMPA and MQ molecules are miscible, thus the equimolar mixture yields homogeneous monolayers completely. Chiral domains have been formed by this monolayer and observed in situ by Brewster angle microscopy (BAM). These chiral domains display a large array of shapes and sizes. The chirality of the monolayers has been confirmed by circular dichroism spectroscopy. The ordered aggregation of the quinoline group into large chiral supramolecular structures is proposed as the molecular origin of the observed chirality. Theoretical simulations using molecular mechanics confirm the strong trend of the quinoline group to form chiral aggregates. The great diversity in the size and shape of the chiral domains has been found to be strongly influenced by the competition between two nuclei growth mechanisms. An experimental procedure allowing a minimized growth through one of these mechanism is proposed, achieving a homogeneous distribution of ring-shaped domains. An overshoot in the pi-A isotherms of this mixed monolayer appears at an intermediate surface pressure. This overshoot is interpreted as being due to the large difference between the surface pressure which starts the nuclei formation, pi(crit) and the superficial pressure in which the nuclei can grow, pi(e). The rather small pi(e) value compared to pi(crit) observed for this system must be attributed to the molecular interactions involved in the mixed monolayer, which facilitate the incorporation of molecules in preformed nuclei

    Methylphenidate Normalizes Fronto-Striatal Underactivation During Interference Inhibition in Medication-Naïve Boys with Attention-Deficit Hyperactivity Disorder

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    Youth with attention deficit hyperactivity disorder (ADHD) have deficits in interference inhibition, which can be improved with the indirect catecholamine agonist methylphenidate (MPH). Functional magnetic resonance imaging was used to investigate the effects of a single dose of MPH on brain activation during interference inhibition in medication-naïve ADHD boys. Medication-naïve boys with ADHD were scanned twice, in a randomized, double-blind design, under either a single clinical dose of MPH or placebo, while performing a Simon task that measures interference inhibition and controls for the oddball effect of low-frequency appearance of incongruent trials. Brain activation was compared within patients under either drug condition. To test for potential normalization effects of MPH, brain activation in ADHD patients under either drug condition was compared with that of healthy age-matched comparison boys. During incongruent trials compared with congruent–oddball trials, boys with ADHD under placebo relative to controls showed reduced brain activation in typical areas of interference inhibition, including right inferior prefrontal cortex, left striatum and thalamus, mid-cingulate/supplementary motor area, and left superior temporal lobe. MPH relative to placebo upregulated brain activation in right inferior prefrontal and premotor cortices. Under the MPH condition, patients relative to controls no longer showed the reduced activation in right inferior prefrontal and striato-thalamic regions. Effect size comparison, furthermore, showed that these normalization effects were significant. MPH significantly normalized the fronto-striatal underfunctioning in ADHD patients relative to controls during interference inhibition, but did not affect medial frontal or temporal dysfunction. MPH therefore appears to have a region-specific upregulation effect on fronto-striatal activation

    Influence of COVID-19 confinement in students’ performance in higher education

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    Documento procedente de EdArXiv Preprints , se deposita en Biblos-e Archivo versión 2 de 7 Mayo de 2020This study explores the effects of COVID-19 confinement in the students’ performance in higher education. Using a field experiment of 458 students from three different subjects in Universidad Autónoma de Madrid (Spain), we study the differences in assessments by dividing students into two groups. The first group (control) corresponds to academic years 2017/2018 and 2018/2019. The second group (experimental) corresponds to students from 2019/2020, which is the group of students that interrupted their face-to-face activities because of the confinement. The results show that there is a significant positive effect of the COVID-19 confinement on students’ performance. This effect is also significative in activities that did not change their format when performed after the confinement. We find that this effect is significative both in subjects that increased the number of assessment activities and subjects that did not change the workload of students. Additionally, an analysis of students’ learning strategies before confinement shows that students did not study on a continuous basis. Based on these results, we conclude that COVID-19 confinement changed students’ learning strategies to a more continuous habit, improving their efficiency. For these reasons, better scores in students’ assessment are expected due to COVID-19 confinement that can be explained by an improvement in their learning performanceThis work has been financed by the project Erasmus+ 2017-1-ES01-KA203-038266 Project of the European Union: “Advanced Design of e-Learning Applications Personalizing Teaching to Improve Virtual Education
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