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From the first principles simulation (using the method of "a priori pseudopotential" and the "quasi-harmonic approximation" method- author's developments), the basic characteristics of diborides and diborides of multielement transition metals (DMTMs) with an AlB2 type structure were calculated. For both diborides and DMTMs, the linear coefficients of thermal expansion (LCTE) along the axial axes differ little from each other, i.e., transition metal diborides and hexagonal lattice DMTMs are quasi-isotropic. Quasi-isotropy makes it possible to estimate the LCTE using an analytical formula that depends on the melting temperature. In the absence of experimental data on the melting point of DMTMs, a method for calculating it from first principles is presented. The theoretical hardness values of transition metal diborides and DMTMs with averaged parameters were calculated from the first principles. The hardness of both bulk and nano-sized DMTMs was assessed using a hybrid method. There is agreement between the calculated and available experimental data. [ABSTRACT FROM AUTHOR]

The exploitation of offshore wind resources is a crucial step towards a clean energy future. It requires an advanced approach for high-resolution wind resource evaluations. We explored the suitability of the Sentinel-1 Level-2 OCN ocean wind field (OWI) product for offshore wind resource assessments. The SAR data were compared to in situ observations and three reanalysis products: the global reanalysis ERA5 and two regional reanalyses CARRA and NORA3. This case study matches 238 scenes from 2022 for the Goliat station, an oil platform located 85 km northwest of Hammerfest in the Barents Sea, where a new offshore wind park has been proposed. The analysis showed that despite their unique limitations in spatial and temporal resolutions, all data sources have similar statistical properties (RMSE, correlation coefficient, and standard deviation). The Weibull parameters characterizing the wind speed distributions showed strong similarities between the Sentinel-1 and all reanalysis data. The Weibull parameters of the in situ measurements showed an underestimation of wind speed compared to all other sources. Comparing the full reanalysis datasets with the subsets matching the SAR scenes, only slight changes in Weibull parameters were found, indicating that, despite its low temporal resolution, the Sentinel-1 Level 2 OWI product can compete with the more commonly used reanalysis products in the estimation of offshore wind resources. Its high spatial resolution, which is unmatched by other methods, renders it especially valuable in offshore areas close to complex coastlines and in resolving weather events at a smaller scale. [ABSTRACT FROM AUTHOR]

In silico (quantitative) structure–activity relationship modeling is an approach that provides a fast and cost-effective alternative to assess the genotoxic potential of chemicals. However, one of the limiting factors for model development is the availability of consolidated experimental datasets. In the present study, we collected experimental data on micronuclei in vitro and in vivo, utilizing databases and conducting a PubMed search, aided by text mining using the BioBERT large language model. Chemotype enrichment analysis on the updated datasets was performed to identify enriched substructures. Additionally, chemotypes common for both endpoints were found. Five machine learning models in combination with molecular descriptors, twelve fingerprints and two data balancing techniques were applied to construct individual models. The best-performing individual models were selected for the ensemble construction. The curated final dataset consists of 981 chemicals for micronuclei in vitro and 1309 for mouse micronuclei in vivo, respectively. Out of 18 chemotypes enriched in micronuclei in vitro, only 7 were found to be relevant for in vivo prediction. The ensemble model exhibited high accuracy and sensitivity when applied to an external test set of in vitro data. A good balanced predictive performance was also achieved for the micronucleus in vivo endpoint. [ABSTRACT FROM AUTHOR]

The automatic detection and analysis of ocean eddies in the marginal ice zone via remote sensing is a very challenging task but of critical importance for scientific applications and anthropogenic activities. Therefore, as one of the first steps toward the automation of the eddy detection process, we investigated the potential of applying YOLOv5, a deep convolutional neural network architecture, to specifically collected and labeled high-resolution synthetic aperture radar data for a very dynamic area over the Fram Strait. Our approach involved fine-tuning pre-trained YOLOv5 models on a sparse dataset and achieved accurate results with minimal training data. The performances of the models were evaluated using several metrics, and the best model was selected by visual examination. The experimental results obtained from the validation and test datasets consistently demonstrated the robustness and effectiveness of the chosen model to identify submesoscale and mesoscale eddies with different structures. Moreover, our work provides a foundation for automated eddy detection in the marginal ice zone using synthetic aperture radar imagery and contributes to advancing oceanography research. [ABSTRACT FROM AUTHOR]

The paper reports the results of investigation intermolecular interactions between alanine and sarcosine anhydride in organic solvents. The absorption frequencies of cyclic dipeptide in solvents were measured by IR spectroscopy. The effect of Van der Waals interactions and the hydrogen bonding of solvents on absorption frequencies of the C=O group of anhydrides was discussed. The spectroscopic parameters for C=O∙∙∙H-O hydrogen bonding complexes of anhydride with methanol in aprotic and proton donor solvent are obtained. In multi-particle complexes of dipeptides with aliphatic alcohols, the hydrogen bond enhancement was between 10 and 16%, which is significantly lower than it is for amide complexes. [ABSTRACT FROM AUTHOR]

In the present work, the thermochemistry of solution, solvation, and hydrogen bonding of cyclic amides in proton acceptor (B) and proton donor (RXH) solvents were studied. The infinite dilution solution enthalpies of δ-valerolactam, N-methylvalerolactam, ε-caprolactam, and N-methylcaprolactam were measured at 298.15 K. The solvation enthalpies of cyclic amides were calculated based on the measured solution enthalpies and sublimation/vaporization enthalpies from literature. The enthalpies of hydrogen bonding between cyclic amides and proton acceptor and donor solvents were then calculated as a difference between the total solvation enthalpy and the non-specific contribution. The latter was estimated via two different approaches in proton donor and proton accepting solvents. The effect of the cycle size on the strength of hydrogen bonding of the cyclic amides in solution is discussed. [ABSTRACT FROM AUTHOR]

It has been known that negative feedback loops (internal and external) in a SiGe heterojunction bipolar transistors (HBT) DC current mirrors improve single-event transient (SET) response; both the peak transient current and the settling time significantly decrease. In the present work, we demonstrate how radiation hardening by design (RHBD) techniques utilized in DC bias blocks only (current mirrors) can also improve the SET response in AC signal paths of switching circuits (e.g., current-mode logic, CML) without any additional hardening in those AC signal paths. Four CML circuits both with and without RHBD current mirrors were fabricated in 130 nm SiGe HBT technology. Two existing RHBD techniques were employed separately in the current mirrors of the CML circuits: (1) applying internal negative feedback and (2) adding a large capacitor in a sensitive node. In addition, these methods are also combined to analyze the overall SET performance. The single-event transients of the fabricated circuits were captured under the two-photon-absorption laser-induced single-event environment. The measurement data clearly show significant improvements in SET response in the AC signal paths of the CML circuits by using the two radiation hardening techniques applied only in DC current mirrors. The peak output transient current is notably reduced, and the settling time upon a laser strike is shortened significantly. [ABSTRACT FROM AUTHOR]