The Weather Research and Forecasting (WRF) model presents a high surface wind speed bias over plains and valleys that constitutes a limitation for the increasing use of the model for several ...applications. This study attempts to correct for this bias by parameterizing the effects that the unresolved topographic features exert over the momentum flux. The proposed parameterization is based on the concept of a momentum sink term and makes use of the standard deviation of the subgrid-scale orography as well as the Laplacian of the topographic field. Both the drag generated by the unresolved terrain and the possibility of an increase in the speed of the flow over the mountains and hills, where it is herein shown that WRF presents a low wind speed bias, are considered in the scheme. The surface wind simulation over a complex-terrain region that is located in the northeast of the Iberian Peninsula is improved with the inclusion of the new parameterization. In particular, the underestimation of the wind speed spatial variability resulting from the mentioned biases is corrected. The importance of selecting appropriate grid points to compare with observations is also examined. The wind speed from the nearest grid point is not always the most appropriate one for this comparison, nearby ones being more representative. The new scheme not only improves the climatological winds but also the intradiurnal variations at the mountains, over which the default WRF shows limitations in reproducing the observed wind behavior. Some advantages of the proposed formulation for wind-resource evaluation are also discussed.
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BFBNIB, DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
Perovskite solar cells (PSCs) exhibit a series of distinctive features in their optoelectronic response which have a crucial influence on the performance, particularly for long‐time response. Here, a ...survey of recent advances both in device simulation and optoelectronic and photovoltaic responses is provided, with the aim of comprehensively covering recent advances. Device simulations are included with clarifying discussions about the implications of classical drift–diffusion modeling and the inclusion of ionic charged layers near the outer carrier selective contacts. The outcomes of several transient techniques are summarized, along with the discussion of impedance and capacitive responses upon variation of bias voltage and irradiance level. In relation to the capacitive response, a discussion on the J–V curve hysteresis is also included. Although alternative models and explanations are included in the discussion, the review relies upon a key mechanism able to yield most of the rich experimental responses. Particularly for state‐of‐the‐art solar cells exhibiting efficiencies around or exceeding 20%, outer interfaces play a determining role on the PSC's performance. The ionic and electronic kinetics in the vicinity of the interfaces, coupled to surface recombination and carrier extraction mechanisms, should be carefully explored to progress further in performance enhancement.
A survey of recent advances both in device simulation and optoelectronic and photovoltaic responses is provided, with the aim of comprehensively covering recent progress. The outcomes of several transient techniques are summarized, along with the discussion of impedance and capacitive responses upon variation of bias voltage and irradiance level. The J–V curve hysteresis effect is also discussed.
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FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
► PLA nanocomposites reinforced with cellulose were developed for packaging applications. ► The effect of cellulose modification and percentage in PLA nanocomposites was investigated. ► ...Surfactant-modified nanocrystals favour the cellulose dispersion in the PLA. ► Reductions of water permeability and good oxygen barrier properties were obtained. ► The overall migration level of PLA nanocomposites was below the normative limits.
The aim of this paper is to report the impact of the addition of cellulose nanocrystals on the barrier properties and on the migration behaviour of poly(lactic acid), PLA, based nano-biocomposites prepared by the solvent casting method. Their microstructure, crystallinity, barrier and overall migration properties were investigated. Pristine (CNC) and surfactant-modified cellulose nanocrystals (s-CNC) were used, and the effect of the cellulose modification and content in the nano-biocomposites was investigated.
The presence of surfactant on the nanocrystal surface favours the dispersion of CNC in the PLA matrix. Electron microscopy analysis shows the good dispersion of s-CNC in the nanoscale with well-defined single crystals indicating that the surfactant allowed a better interaction between the cellulose structures and the PLA matrix. Reductions of 34% in water permeability were obtained for the cast films containing 1wt.% of s-CNC while good oxygen barrier properties were detected for nano-biocomposites with both 1wt.% and 5wt.% of modified and un-modified cellulose nanocrystals, underlining the improvement provided by cellulose on the PLA films. Moreover, the migration level of the studied nano-biocomposites was below the overall migration limits required by the current normative for food packaging materials in both non-polar and polar simulants.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK
Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding ...molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. We explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction. The source code for the calculations in this work can be obtained from https://github.com/sebwouters/qc-dmet.
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IJS, KILJ, NUK, PNG, UL, UM
Preparation of this article entailed authors analyzing the contents of quite a number of papers, although the main objective
was never to review the state of the art of new cements. Rather authors ...intend to discuss why they believe alkaline activated cement can be positioned at the epicentre of a new and necessary transition from today's Portland cement to the new cements of the future. A brief history of alkaline cements serves as an introduction to the technology itself. The interest roused around calcium sulfoaluminate-based cements is also reviewed, albeit summarily. The greater part of the article focuses, however, on alkaline cements which are classified into five categories. The fundamental chemical and structural characteristics of aluminosilicate-based alkaline cements are also described, and the key advances made in the understanding of synthetic gels are discussed. The paper ultimately finds
hybrid cements to be technologically viable materials for contemporary construction.
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GEOZS, IJS, IMTLJ, KILJ, KISLJ, NUK, OILJ, PNG, SAZU, SBCE, SBJE, UL, UM, UPCLJ, UPUK
Risk maps summarizing landscape suitability of novel areas for invading species can be valuable tools for preventing species’ invasions or controlling their spread, but methods employed for ...development of such maps remain variable and unstandardized. We discuss several considerations in development of such models, including types of distributional information that should be used, the nature of explanatory variables that should be incorporated, and caveats regarding model testing and evaluation. We highlight that, in the case of invasive species, such distributional predictions should aim to derive the best hypothesis of the potential distribution of the species by using (1) all distributional information available, including information from both the native range and other invaded regions; (2) predictors linked as directly as is feasible to the physiological requirements of the species; and (3) modelling procedures that carefully avoid overfitting to the training data. Finally, model testing and evaluation should focus on well-predicted presences, and less on efficient prediction of absences; a k-fold regional cross-validation test is discussed.
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EMUNI, FIS, FZAB, GEOZS, GIS, IJS, IMTLJ, KILJ, KISLJ, MFDPS, NLZOH, NUK, OILJ, PNG, SAZU, SBCE, SBJE, SBMB, SBNM, UKNU, UL, UM, UPUK, VKSCE, ZAGLJ
Abstract
This study summarizes the revision performed on the surface layer formulation of the Weather Research and Forecasting (WRF) model. A first set of modifications are introduced to provide more ...suitable similarity functions to simulate the surface layer evolution under strong stable/unstable conditions. A second set of changes are incorporated to reduce or suppress the limits that are imposed on certain variables in order to avoid undesired effects (e.g., a lower limit in u*). The changes introduced lead to a more consistent surface layer formulation that covers the full range of atmospheric stabilities. The turbulent fluxes are more (less) efficient during the day (night) in the revised scheme and produce a sharper afternoon transition that shows the largest impacts in the planetary boundary layer meteorological variables. The most important impacts in the near-surface diagnostic variables are analyzed and compared with observations from a mesoscale network.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, UILJ, UKNU, UL, UM, UPUK
The prevalence of Helicobacter pylori resistance to levofloxacin and metronidazole was high in the Dominican Republic. We used two-fold agar dilution method to determine the minimum inhibitory ...concentration of five alternative antibiotics in 63 Dominican strains. We also assessed the genetic mutations associated with the antibiotic resistance using next-generation sequencing. We revealed that all 63 strains were sensitive towards sitafloxacin, furazolidone, and rifabutin. In contrast, the prevalence of rifaximin and garenoxacin resistance were high (82.5% and 34.9%, respectively). Patients more than or equal to 60 years old had the highest risk of double-antibiotic resistance (7/9, 77.8%, OR = 31.5, P = 0.009) and garenoxacin resistances (8/9, 88.9%, OR = 45.33, P = 0.002) with an increasing risk simultaneously by age (P = 0.004, r = 0.357). Almost all rifaximin resistant strains possessed multiple mutations with more than three mutations within rpoB including the most frequent novel mutations of S352L, I2726L, and V2465A. There was a significant association between vacA genotype and rifaximin resistance (P = 0.042). Among 23 levofloxacin-resistant strains, 82.6% (19/23, P <0.001) were also resistant to garenoxacin, and 39.1% (9/23) had a high minimal inhibitory concentration ≥8 μg/mL with positive trend correlation (P = <0.001, r = 0.84). Among 19 garenoxacin resistant strains, 16 (84.2%) contained mutations at D91 and N87 of gyrA. In conclusion, sitafloxacin, rifabutin, and furazolidone might be considered as alternative antibiotics to be included in H. pylori eradication regimen in regions with high prevalence of levofloxacin and metronidazole resistance, such as the Dominican Republic.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
Phosphate glasses containing Nd3+, Gd3+, and Yb3+ as lanthanide ions are attractive for applications in laser materials, phototherapy lamps, and solar spectral converters. The ...composition–structure–property relation in this type of glass system is thus of interest from fundamental and applied perspectives. In this work, the impact of the differing ionic radius of Nd3+, Gd3+, and Yb3+ and consequent field strength on the physical properties of phosphate glasses is investigated, focusing ultimately on thermal expansion effects. The glasses were made by melting with a fixed concentration of the lanthanide ions having 50P2O5–46BaO–4Ln2O3 nominal compositions (mol %) with Ln = Nd, Gd, and Yb. The investigation encompassed measurements by X-ray diffraction (XRD), optical spectroscopy, density, X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and dilatometry. XRD supported the amorphous nature of the glasses, whereas absorption and photoluminescence spectra showed the optical features of the Nd3+, Gd3+, and Yb3+ ions in the glasses. Oxygen speciation by XPS indicated an increase in nonbridging oxygens for the larger radii Nd3+ and Gd3+ ions relative to the host, contrasting with Yb3+. Phosphorus XPS analysis further supported the hypothesis that the P 2p binding energies of the glasses increased with the cation field strength of the lanthanides. The Raman spectra were interpreted based on glass depolymerization effects and the impact of Ln3+ ions with high field strength. Particularly, the band position of the symmetric out-of-chain nonbridging oxygen stretch, νs(PO2 –), shifted to higher frequencies correlating with the Ln3+ field strength. Dilatometry ultimately revealed a steady decrease in the coefficient of thermal expansion for the glasses, which correlated linearly with Ln3+ field strengths and thus indicated to sustain increased glass rigidities. The various analyses performed thus illuminated the structural foundation of the thermomechanical behavior of the glasses connected with changes in the Ln3+ field strengths.
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IJS, KILJ, NUK, PNG, UL, UM
The ability of the Weather Research and Forecasting (WRF) model to reproduce the surface wind direction over complex terrain is examined. A simulation spanning a winter season at a high horizontal ...resolution of 2 km is compared with wind direction records from a surface observational network located in the northeastern Iberian Peninsula. A previous evaluation has shown the ability of WRF to reproduce the wind speed over the region once the effects of the subgrid-scale topography are parameterized. Hence, the current investigation complements the previous findings, providing information about the model’s ability to reproduce the direction of the surface flow. The differences between the observations and the model are quantified in terms of scores explicitly designed to handle the circular nature of the wind direction. Results show that the differences depend on the wind speed. The larger the wind speed is, the smaller are the wind direction differences. Areas with more complex terrain show larger systematic differences between model and observations; in these areas, a statistical correction is shown to help. The importance of the grid point selected for the comparison with observations is also analyzed. A careful selection is relevant to reducing comparative problems over complex terrain.
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