X-ray Absorption Linear Dichroism at the Ti K-edge of TiO2 anatase single crystal

Anatase TiO2 (a-TiO2) exhibits a strong X-ray absorption linear dichroism with the X-ray incidence angle in the pre-edge, the XANES and the EXAFS at the titanium K-edge. In the pre-edge region the behaviour of the A1-A3 and B peaks, originating from the 1s-3d transitions, is due to the strong $p$-orbital polarization and strong $p-d$ orbital mixing. An unambiguous assignment of the pre-edge peak transitions is made in the monoelectronic approximation with the support of ab initio finite difference method calculations and spherical tensor analysis in quantitative agreement with the experiment. It is found that A1 is mostly an on-site 3d-4p hybridized transition, while peaks A3 and B are non-local transitions, with A3 being mostly dipolar and influence by the 3d-4p intersite hybridization, while B is due to interactions at longer range. Finally, peak A2 which was previously assigned to a transition involving pentacoordinated titanium atoms exhibits a quadrupolar angular evolution with incidence angle. These results pave the way to the use of the pre-edge peaks at the K-edge of a-TiO2 to characterize the electronic structure of related materials and in the field of ultrafast XAS where the linear dichroism can be used to compare the photophysics along different axes.Comment: 43 pages, 19 figure

The use of resistivity surveys to delimit the leachate contamination plume of the Belo Horizonte landfill.

Estudos hidrogeol?gicos pr?vios demonstram que a ?gua subterr?nea na ?rea do aterro sanit?rio de Belo Horizonte (CTRS-BR040) est? contaminada por l?quidos lixiviados, por?m a geometria da pluma de contamina??o ainda n?o est? bem estabelecida. Neste trabalho, s?o apresentados os resultados da aplica??o de m?todos geof?sicos de eletrorresistividade para caracterizar e delimitar a pluma de contamina??o no vale do c?rrego dos Coqueiros, a jusante do talude principal do aterro, onde a contamina??o possui aparentemente maior concentra??o. Foram executadas seis se??es de eletrorresistividade com o arranjo dipolo-dipolo e em cinco profundidades de investiga??o. A aplica??o do m?todo mostrou-se eficiente para a delimita??o da pluma, que ? influenciada pelas formas de relevo do vale do c?rrego dos Coqueiros e pelas heterogeneidades e anisotropias do substrato geol?gico. Al?m disto, os resultados tamb?m sugerem que a pluma, com maior salinidade e, consequentemente, maior densidade, tende a se deslocar para a base do aqu?fero. Os dados do levantamento geoel?trico direcionaram as etapas seguintes de investiga??o subsuperficial na ?rea, para as quais se recomendou a perfura??o de po?os de monitoramento multin?veis e a execu??o de novas campanhas de geof?sica.Previous hydrogeological studies show that groundwater in the Belo Horizonte sanitary landfill (CTRS-BR040) is contaminated by leachates, but the geometry of the contaminant plume is not well established. In this paper, it is presented the results of the application of geophysics to better define and characterize this contamination plume in the Coqueiros creek valley, downstream from the main slope of the landfill, where contamination is apparently more significant. There were executed six resistivity sections with the dipole-dipole array and with five depth of investigations. The results confirmed that the method was efficient for the delimitation of the plume, which has geometry influenced by the Coqueiros creek valley landform and by heterogeneities and anisotropies of the geological substrate. The results suggest that the plume with higher salinity and, consequently, greater density, tends to move to the bottom of the aquifer. The geoelectrical survey data led to the modification of the next investigation steps. It was recommended the drilling of multilevel monitoring wells and the implementation of new geophysical campaigns

Coupled motion of Xe clusters and quantum vortices in He nanodroplets

Citation: Jones, C. F., Bernando, C., Tanyag, R. M. P., Bacellar, C., Ferguson, K. R., Gomez, L. F., . . . Vilesov, A. F. (2016). Coupled motion of Xe clusters and quantum vortices in He nanodroplets. Physical Review B - Condensed Matter and Materials Physics, 93(18). doi:10.1103/PhysRevB.93.180510Additional Authors: Erk, B.;Foucar, L.;Hartmann, R.;Neumark, D. M.;Epp, S. W.;Englert, L.;Siefermann, K. R.;Weise, F.;Rudek, B.;Sturm, F. P.;Ullrich, J.;Bostedt, C.;Gessner, O.;Vilesov, A. F.Single He nanodroplets doped with Xe atoms are studied via ultrafast coherent x-ray diffraction imaging. The diffraction images show that rotating He nanodroplets about 200 nm in diameter contain a small number of symmetrically arranged quantum vortices decorated with Xe clusters. Unexpected large distances of the vortices from the droplet center (?0.7-0.8 droplet radii) are explained by a significant contribution of the Xe dopants to the total angular momentum of the droplets and a stabilization of widely spaced vortex configurations by the trapped Xe clusters. © 2016 American Physical Society

Communication: X-ray coherent diffractive imaging by immersion in nanodroplets

Citation: Tanyag, R. M. P., Bernando, C., Jones, C. F., Bacellar, C., Ferguson, K. R., Anielski, D., . . . Vilesov, A. F. (2015). Communication: X-ray coherent diffractive imaging by immersion in nanodroplets. Structural Dynamics, 2(5), 9. doi:10.1063/1.4933297Lensless x-ray microscopy requires the recovery of the phase of the radiation scattered from a specimen. Here, we demonstrate a de novo phase retrieval technique by encapsulating an object in a superfluid helium nanodroplet, which provides both a physical support and an approximate scattering phase for the iterative image reconstruction. The technique is robust, fast-converging, and yields the complex density of the immersed object. Images of xenon clusters embedded in superfluid helium droplets reveal transient configurations of quantum vortices in this fragile system. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.Additional Authors: Neumark, D. M.;Rolles, D.;Rudek, B.;Rudenko, A.;Siefermann, K. R.;Ullrich, J.;Weise, F.;Bostedt, C.;Gessner, O.;Vilesov, A. F

Carbon K-edge x-ray emission spectroscopy of gas phase ethylenic molecules

We report on the C K-edge x-ray absorption spectra and the resonant (RXES) and non-resonant (NXES) x-ray emission spectra of ethylene, allene and butadiene in the gas phase. The RXES and NXES show clear differences for the different molecules. Overall both types of spectra are more structured for ethylene and allene, than for butadiene. Using density functional theory–restricted open shell configuration interaction single calculations, we simulate the spectra with remarkable agreement with the experiment. We identify the spectral features as being due to transitions involving localised 1s orbitals. For allene, there are distinct spectral bands that reflect transitions predominantly from either the central or terminal carbon atoms. These results are discussed in the context of ultrafast x-ray studies aimed at detecting the passage through conical intersections in polyatomic molecules

Distributive thermometer: A new unary encoding for weightless neural networks

The binary encoding of real valued inputs is a crucial part of Weightless Neural Networks. The Linear Thermometer and its variations are the most prominent methods to determine binary encoding for input data but, as they make assumptions about the input distribution, the resulting encoding is sub-optimal and possibly wasteful when the assumption is incorrect. We propose a new thermometer approach that doesn’t require such assumptions. Our results show that it achieves similar or better accuracy when compared to a thermometer that correctly assumes the distribution, and accuracy gains up to 26.3% when other thermometer representations assume an unsound distribution.info:eu-repo/semantics/publishedVersio

A Randomized Trial Evaluating Prosaptide™ for HIV-Associated Sensory Neuropathies: Use of an Electronic Diary to Record Neuropathic Pain

Objectives: To examine the efficacy and safety of Prosaptide™ (PRO) for the treatment of painful HIV-associated sensory neuropathies (HIV-SN). Design: A randomized, double-blind, placebo-controlled, multicenter study in participants with sensory neuropathy. Pain modulating therapy was discontinued prior to baseline. Participants were stratified by sural sensory nerve action potential (SNAP) amplitude. Participants were trained to use an electronic diary (ED) to record pain. Setting: Peripheral neuropathies are common complications of HIV infection. The pathogenesis is unknown and currently treatments are restricted to symptomatic measures. We examined PRO against placebo (PBO) for treatment of painful HIV-SN and performed a post-hoc evaluation of an electronic diary (ED) to record HIV-associated neuropathic pain. Participants: Eligible participants included adults with neurologist-confirmed painful HIV-SN.Interventions 2, 4, 8, or 16 mg/d PRO or PBO administered via subcutaneous (SC) injection for six weeks. Neurotoxic antiretroviral drug usage was held constant.Outcome Measures Changes from baseline in the weekly average of evaluable daily random prompts measuring pain using the Gracely pain scale and adverse events. Results: 237 participants were randomized. The study was stopped after a planned futility analysis. There were no between-group differences in the frequency of adverse events or laboratory toxicities. The 6-week mean (sd) Gracely pain scale changes were −0.12 (0.23), −0.24 (0.35), −0.15 (0.32), −0.18 (0.34), and −0.18 (0.32) for the 2, 4, 8, 16 mg, and PBO arms respectively. A similar variability of pain changes recorded using the ED were noted compared to previous trials that used paper collection methods.Conclusions 6-week treatment with PRO was safe but not effective at reducing HIV-associated neuropathic pain. Use of an ED to record neuropathic pain is novel in HIV-SN, resulted in reasonable compliance in recording pain data, but did not decrease the variability of pain scores compared to historical paper collection methods. Trial Registration: Current Controlled Trials NCT0028637

Pruning weightless neural networks

Weightless neural networks (WNNs) are a type of machine learning model which perform prediction using lookup tables (LUTs) instead of arithmetic operations. Recent advancements in WNNs have reduced model sizes and improved accuracies, reducing the gap in accuracy with deep neural networks (DNNs). Modern DNNs leverage “pruning” techniques to reduce model size, but this has not previously been explored for WNNs. We propose a WNN pruning strategy based on identifying and culling the LUTs which contribute least to overall model accuracy. We demonstrate an average 40% reduction in model size with at most 1% reduction in accuracy.info:eu-repo/semantics/publishedVersio

ULEEN: A Novel Architecture for Ultra Low-Energy Edge Neural Networks

The deployment of AI models on low-power, real-time edge devices requires accelerators for which energy, latency, and area are all first-order concerns. There are many approaches to enabling deep neural networks (DNNs) in this domain, including pruning, quantization, compression, and binary neural networks (BNNs), but with the emergence of the "extreme edge", there is now a demand for even more efficient models. In order to meet the constraints of ultra-low-energy devices, we propose ULEEN, a model architecture based on weightless neural networks. Weightless neural networks (WNNs) are a class of neural model which use table lookups, not arithmetic, to perform computation. The elimination of energy-intensive arithmetic operations makes WNNs theoretically well suited for edge inference; however, they have historically suffered from poor accuracy and excessive memory usage. ULEEN incorporates algorithmic improvements and a novel training strategy inspired by BNNs to make significant strides in improving accuracy and reducing model size. We compare FPGA and ASIC implementations of an inference accelerator for ULEEN against edge-optimized DNN and BNN devices. On a Xilinx Zynq Z-7045 FPGA, we demonstrate classification on the MNIST dataset at 14.3 million inferences per second (13 million inferences/Joule) with 0.21 $\mu$s latency and 96.2% accuracy, while Xilinx FINN achieves 12.3 million inferences per second (1.69 million inferences/Joule) with 0.31 $\mu$s latency and 95.83% accuracy. In a 45nm ASIC, we achieve 5.1 million inferences/Joule and 38.5 million inferences/second at 98.46% accuracy, while a quantized Bit Fusion model achieves 9230 inferences/Joule and 19,100 inferences/second at 99.35% accuracy. In our search for ever more efficient edge devices, ULEEN shows that WNNs are deserving of consideration.Comment: 14 pages, 14 figures Portions of this article draw heavily from arXiv:2203.01479, most notably sections 5E and 5F.