Synthesis, molecular modelling and NLO properties of new ytterbium(iii) complexes with vildagliptin

Two nonlinear optical ytterbium(III) complexes with vildagliptin have been synthesized and their ground state geometries have been predicted by semi-empirical quantum chemistry methods: [Yb(vilda)3(acac)] and [Yb(vilda)2(acac)(bipy)], where vilda = vildagliptin, acac = acetylacetonate and bipy = 2,2'-bipyridine. ATR-Fourier transform infrared (ATR-FTIR) spectral studies have been carried out to identify the functional groups of the novel complexes. The third order nonlinear optical response has been experimentally studied using Z-scan and P-scan methods, and static and frequency dependent second hyperpolarizabilities have been theoretically investigated using the Sparkle/PM6 model. The novel materials in diluted solutions have nonlinear refractive indices comparable to that of carbon disulphide.J.A. Novoa-López would like to thank University of Vigo for its financial support under “Axudas predoutorais: Áreas de especial dificultade” PhD scholarship program. Support by Xunta de Galicia under projects K133131H64102 and K044131H64502 is gratefully acknowledged by P. Chamorro-Posada, H. Michinel and P. Martín-Ramos are grateful to Junta de Castilla y León for providing funds under project VA300A12-1

Short-term forecasting of intermodal freight using ANNs and SVR: Case of the Port of Algeciras Bay

[EN] Forecasting of future intermodal traffic demand is very important for decision making in ports operations management. The use of accurate prediction tools is an issue that awakens a lot of interest among transport researchers. Intermodal freight forecasting plays an important role in ports management and in the planning of the principal port activities. Hence, the study is carried out under the motivation of knowing that modeling the freight transport flows could facilitate the management of the infrastructure and optimize the resources of the ports facilities. The use of advanced models for freight forecasting is essential to improve the port level-service and competitiveness. In this paper, two forecasting-models are presented and compared to predict the freight volume. The models developed and tested are based on Artificial Neural Networks and Support Vector Machines. Both techniques are based in a historical data and these methods forecast the daily weight of the freight with one week in advance. The performance of the models is evaluated on real data from Ro-Ro freight transport in the Port of Algeciras Bay. This work proposes and compares different approaches to determine the best prediction. In order to select the best model a multicomparison procedure is developed using several statistical test. The results of the assessed models show a promising tool to predict Ro-Ro transport flows with accuracy.Moscoso López, J.; Turias, I.; Jimenez Come, M.; Ruiz-Aguilar, J.; Cerban, M. (2016). Short-term forecasting of intermodal freight using ANNs and SVR: Case of the Port of Algeciras Bay. En XII Congreso de ingeniería del transporte. 7, 8 y 9 de Junio, Valencia (España). Editorial Universitat Politècnica de València. 1501-1509. https://doi.org/10.4995/CIT2016.2015.3464OCS1501150

Grain coarsening behaviour of solution annealed Alloy 625 between 600–800°C

As with all alloys, the grain structure of the nickel-base superalloy 625 has a significant impact on its mechanical properties. Predictability of the grain structure evolution in this material is particularly pertinent because it is prone to inter-metallic precipitate formation both during manufacture and long term or high temperature service. To this end, analysis has been performed on the grain structure of Alloy 625 aged isothermally at temperatures between 600 and 800 °C for times up to 3000 h. Fits made according to the classical Arrhenius equation describing normal grain growth yield an average value for the activation energy of a somewhat inhomogeneous grain structure above 700 °C of 108.3±6.6 kJ mol−1 and 46.6±12.2 kJ mol−1 below 650 °C. Linear extrapolation between 650 and 700 °C produces a significantly higher value of 527.7±23.1 kJ mol−1. This result is ultimately a consequence of a high driving force, solute-impeded grain boundary migration process operating within the alloy. Comparison of the high and low temperature values with the activation energy for volume self-diffusion and grain boundary diffusion identifies the latter as the principle governing mechanism for grain growth in both instances. A decrease in the value of the time exponent (n) at higher temperatures despite a reduction in solute drag is attributable to the Zener pinning imposed by grain boundary M6C and M23C6 particles identified from Transmission Electron Microscopy (TEM) and Energy Dispersive X-ray Spectroscopy (EDXS) analysis. Vickers hardness results show the dominance of intermetallic intragranular precipitates in the governance of the mechanical properties of the material with grain coarsening being accompanied by a significant increase in hardness. Furthermore, the lack of any correlation with grain growth behaviour indicates these phases have no significant effect on the grain evolution of the material

Low-diffusion Xe-He gas mixtures for rare-event detection: electroluminescence yield

High pressure xenon Time Projection Chambers (TPC) based on secondary scintillation (electroluminescence) signal amplification are being proposed for rare event detection such as directional dark matter, double electron capture and double beta decay detection. The discrimination of the rare event through the topological signature of primary ionisation trails is a major asset for this type of TPC when compared to single liquid or double-phase TPCs, limited mainly by the high electron diffusion in pure xenon. Helium admixtures with xenon can be an attractive solution to reduce the electron diffu- sion significantly, improving the discrimination efficiency of these optical TPCs. We have measured the electroluminescence (EL) yield of Xe–He mixtures, in the range of 0 to 30% He and demonstrated the small impact on the EL yield of the addition of helium to pure xenon. For a typical reduced electric field of 2.5 kV/cm/bar in the EL region, the EL yield is lowered by ∼ 2%, 3%, 6% and 10% for 10%, 15%, 20% and 30% of helium concentration, respectively. This decrease is less than what has been obtained from the most recent simulation framework in the literature. The impact of the addition of helium on EL statistical fluctuations is negligible, within the experimental uncertainties. The present results are an important benchmark for the simulation tools to be applied to future optical TPCs based on Xe-He mixtures. [Figure not available: see fulltext.]

Electronic structure of copper nitrides as a function of nitrogen content

he nitrogen content dependence of the electronic properties for copper nitride thin films with an atomic percentage of nitrogen ranging from 26 ± 2 to 33 ± 2 have been studied by means of optical (spectroscopic ellipsometry), thermoelectric (Seebeck), and electrical resistivity measurements. The optical spectra are consistent with direct optical transitions corresponding to the stoichiometric semiconductor Cu3N plus a free-carrier contribution, essentially independent of temperature, which can be tuned in accordance with the N-excess. Deviation of the N content from stoichiometry drives to significant decreases from − 5 to − 50 μV/K in the Seebeck coefficient and to large enhancements, from 10− 3 up to 10 Ω cm, in the electrical resistivity. Band structure and density of states calculations have been carried out on the basis of the density functional theory to account for the experimental results

Demonstration of the event identification capabilities of the NEXT-White detector

[EN] In experiments searching for neutrinoless double-beta decay, the possibility of identifying the two emitted electrons is a powerful tool in rejecting background events and therefore improving the overall sensitivity of the experiment. In this paper we present the first measurement of the efficiency of a cut based on the different event signatures of double and single electron tracks, using the data of the NEXT-White detector, the first detector of the NEXT experiment operating underground. Using a 228Th calibration source to produce signal-like and background-like events with energies near 1.6 MeV, a signal efficiency of 71.6 ± 1.5 stat ± 0.3 sys% for a background acceptance of 20.6 ± 0.4 stat ± 0.3 sys% is found, in good agreement with Monte Carlo simulations. An extrapolation to the energy region of the neutrinoless double beta decay by means of Monte Carlo simulations is also carried out, and the results obtained show an improvement in background rejection over those obtained at lower energies.The NEXT Collaboration acknowledges support from the following agencies and institutions: the European Research Council (ERC) under the Advanced Grant 339787NEXT; the European Union's Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under the Marie Sklodowska-Curie Grant Agreements No. 674896, 690575 and 740055; the Ministerio de Economia y Competitividad and the Ministerio de Ciencia, Innovacion y Universidades of Spain under grants FIS2014-53371-C04, RTI2018-095979, the Severo Ochoa Program SEV-2014-0398 and the Maria de Maetzu Program MDM-2016-0692; the GVA of Spain under grants PROMETEO/2016/120 and SEJI/2017/011; the Portuguese FCT under project PTDC/FIS-NUC/2525/2014, under project UID/FIS/04559/2013 to fund the activities of LIBPhys, and under grants PD/BD/FBD/105921/2014, SFRH/BPD/109180/2015 and SFRH/BPD/76842/2011; the U.S. Department of Energy under contracts number DE-AC02-06CH11357 (Argonne National Laboratory), DE-AC02-07CH11359 (Fermi National Accelerator Laboratory), DE-FG02-13ER42020 (Texas A&M) and DE-SC0019223/DE-SC0019054 (University of Texas at Arlington); and the University of Texas at Arlington. DGD acknowledges Ramon y Cajal program (Spain) under contract number RYC-2015-18820. We also warmly acknowledge the Laboratori Nazionali del Gran Sasso (LNGS) and the Dark Side collaboration for their help with TPB coating of various parts of the NEXT-White TPC. Finally, we are grateful to the Laboratorio Subterraneo de Canfranc for hosting and supporting the NEXT experiment.Ferrario, P.; Benlloch-Rodríguez, J.; Díaz López, G.; Hernando Morata, J.; Kekic, M.; Renner, J.; Usón, A.... (2019). Demonstration of the event identification capabilities of the NEXT-White detector. Journal of High Energy Physics (Online). (10):1-17. https://doi.org/10.1007/JHEP10(2019)052S11710M. Fukugita and T. Yanagida, Baryogenesis without grand unification, Phys. Lett.B 174 (1986) 45 [ INSPIRE ].EXO-200 collaboration, Improved measurement of the 2νββ half-life of136Xe with the EXO-200 detector, Phys. Rev.C 89 (2014) 015502 [ arXiv:1306.6106 ] [ INSPIRE ].XENON collaboration, Dark matter search results from a one ton-year exposure of XENON1T, Phys. Rev. Lett.121 (2018) 111302 [ arXiv:1805.12562 ] [ INSPIRE ].Caltech-Neuchâtel-PSI collaboration, Search for ββ decay in136Xe: new results from the Gotthard experiment, Phys. Lett.B 434 (1998) 407 [ INSPIRE ].NEXT collaboration, First proof of topological signature in the high pressure xenon gas TPC with electroluminescence amplification for the NEXT experiment, JHEP01 (2016) 104 [ arXiv:1507.05902 ] [ INSPIRE ].NEXT collaboration, The Next White (NEW) detector, 2018 JINST13 P12010 [ arXiv:1804.02409 ] [ INSPIRE ].M. Redshaw, E. Wingfield, J. McDaniel and E.G. Myers, Mass and double-beta-decay Q value of136Xe, Phys. Rev. Lett.98 (2007) 053003 [ INSPIRE ].NEXT collaboration, Initial results on energy resolution of the NEXT-White detector, 2018 JINST13 P10020 [ arXiv:1808.01804 ] [ INSPIRE ].NEXT collaboration, Energy calibration of the NEXT-White detector with 1% resolution near Qββ of136Xe, arXiv:1905.13110 [ INSPIRE ].NEXT collaboration, Electron drift properties in high pressure gaseous xenon, 2018 JINST13 P07013 [ arXiv:1804.01680 ] [ INSPIRE ].T.H. Cormen, C. Stein, R.L. Rivest and C.E. Leiserson, Introduction to algorithms, 2nd ed., McGraw-Hill Higher Education, U.S.A. (2001).NEXT collaboration, Calibration of the NEXT-White detector using83mKr decays, 2018 JINST13 P10014 [ arXiv:1804.01780 ] [ INSPIRE ].J. Martín-Albo, The NEXT experiment for neutrinoless double beta decay searches, Ph.D. thesis, Valencia U., IFIC, Valencia, Spain (2015).GEANT4 collaboration, GEANT4: a simulation toolkit, Nucl. Instrum. Meth.A 506 (2003) 250 [ INSPIRE ].J.J. Gomez-Cadenas et al., Sense and sensitivity of double beta decay experiments, JCAP06 (2011) 007 [ arXiv:1010.5112 ] [ INSPIRE ].NEXT collaboration, Radiogenic backgrounds in the NEXT double beta decay experiment, arXiv:1905.13625 [ INSPIRE ].NEXT collaboration, Background rejection in NEXT using deep neural networks, 2017 JINST12 T01004 [ arXiv:1609.06202 ] [ INSPIRE ].NEXT collaboration, Application and performance of an ML-EM algorithm in NEXT, 2017 JINST12 P08009 [ arXiv:1705.10270 ] [ INSPIRE ].NEXT collaboration, Secondary scintillation yield of xenon with sub-percent levels of CO2 additive for rare-event detection, Phys. Lett.B 773 (2017) 663 [ arXiv:1704.01623 ] [ INSPIRE ].NEXT collaboration, Electroluminescence TPCs at the thermal diffusion limit, JHEP01 (2019) 027 [ arXiv:1806.05891 ] [ INSPIRE ].R. Felkai et al., Helium-xenon mixtures to improve the topological signature in high pressure gas xenon TPCs, Nucl. Instrum. Meth.A 905 (2018) 82 [ arXiv:1710.05600 ] [ INSPIRE ].NEXT collaboration, Electron drift and longitudinal diffusion in high pressure xenon-helium gas mixtures, 2019 JINST14 P08009 [ arXiv:1902.05544 ] [ INSPIRE ].NEXT collaboration, Sensitivity of NEXT-100 to neutrinoless double beta decay, JHEP05 (2016) 159 [ arXiv:1511.09246 ] [ INSPIRE ].J. Muñoz Vidal, The NEXT path to neutrino inverse hierarchy, Ph.D. thesis, Valencia U., IFIC, Valencia, Spain (2018)

Energy calibration of the NEXT-White detector with 1% resolution near Qßß of 136Xe

Excellent energy resolution is one of the primary advantages of electroluminescent high-pressure xenon TPCs. These detectors are promising tools in searching for rare physics events, such as neutrinoless double-beta decay (ßß0¿), which require precise energy measurements. Using the NEXT-White detector, developed by the NEXT (Neutrino Experiment with a Xenon TPC) collaboration, we show for the first time that an energy resolution of 1% FWHM can be achieved at 2.6 MeV, establishing the present technology as the one with the best energy resolution of all xenon detectors for ßß0¿ searches. [Figure not available: see fulltext

Sensitivity of the NEXT experiment to Xe-124 double electron capture

Double electron capture by proton-rich nuclei is a second-order nuclear process analogous to double beta decay. Despite their similarities, the decay signature is quite different, potentially providing a new channel to measure the hypothesized neutrinoless mode of these decays. The Standard-Model-allowed two-neutrino double electron capture (2¿EC EC) has been predicted for a number of isotopes, but only observed in 78Kr, 130Ba and, recently, 124Xe. The sensitivity to this decay establishes a benchmark for the ultimate experimental goal, namely the potential to discover also the lepton-number-violating neutrinoless version of this process, 0¿EC EC. Here we report on the current sensitivity of the NEXT-White detector to 124Xe 2¿EC EC and on the extrapolation to NEXT-100. Using simulated data for the 2¿EC EC signal and real data from NEXT-White operated with 124Xe-depleted gas as background, we define an optimal event selection that maximizes the NEXT-White sensitivity. We estimate that, for NEXT-100 operated with xenon gas isotopically enriched with 1 kg of 124Xe and for a 5-year run, a sensitivity to the 2¿EC EC half-life of 6 × 1022 y (at 90% confidence level) or better can be reached. [Figure not available: see fulltext.

Low-diffusion Xe-He gas mixtures for rare-event detection: electroluminescence yield

High pressure xenon Time Projection Chambers (TPC) based on secondary scintillation (electroluminescence) signal amplification are being proposed for rare event detection such as directional dark matter, double electron capture and double beta decay detection. The discrimination of the rare event through the topological signature of primary ionisation trails is a major asset for this type of TPC when compared to single liquid or double-phase TPCs, limited mainly by the high electron diffusion in pure xenon. Helium admixtures with xenon can be an attractive solution to reduce the electron diffu- sion significantly, improving the discrimination efficiency of these optical TPCs. We have measured the electroluminescence (EL) yield of Xe–He mixtures, in the range of 0 to 30% He and demonstrated the small impact on the EL yield of the addition of helium to pure xenon. For a typical reduced electric field of 2.5 kV/cm/bar in the EL region, the EL yield is lowered by ~ 2%, 3%, 6% and 10% for 10%, 15%, 20% and 30% of helium concentration, respectively. This decrease is less than what has been obtained from the most recent simulation framework in the literature. The impact of the addition of helium on EL statistical fluctuations is negligible, within the experimental uncertainties. The present results are an important benchmark for the simulation tools to be applied to future optical TPCs based on Xe-He mixtures