We study the dependence of kinetic energy densities (KEDs) on density-dependent variables that have been suggested in previous works on kinetic energy functionals for orbital-free density functional theory. We focus on the role of data distribution and on data and regressor selection. We compare unweighted and weighted linear and Gaussian process regressions of KEDs for light metals and a semiconductor. We find that good quality linear regression resulting in good energy-volume dependence is possible over density-dependent variables suggested in previous literature studies. This is achieved with weighted fitting based on the KED histogram. With Gaussian process regressions, excellent KED fit quality well exceeding that of linear regressions is obtained as well as a good energy-volume dependence, which was somewhat better than that of best linear regressions. We find that while the use of the effective potential as a descriptor improves linear KED fitting, it does not improve the quality of the energy-volume dependence with linear regressions but substantially improves it with Gaussian process regression. Gaussian process regression is also able to perform well without data weighting.
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http://dx.doi.org/10.1063/5.0015042 | DOI Listing |
J Fish Biol
January 2025
Polar branch of the Russian Federal Research Institute of Fisheries and Oceanography ("PINRO" named after N.M. Knipovich), Murmansk, Russia.
More than 27,000 stomachs from 70 species of fish were collected from the Barents Sea in 2015. Quantitative stomach content expressed relative to the body weight of the predator fish (g g as %) varied by four to five orders of magnitude for six species with the largest sample size (Atlantic cod Gadus morhua, haddock Melanogrammus aeglefinus, Greenland halibut Reinhardtius hippoglossoides, long rough dab Hippoglossoides platessoides, polar cod Boreogadus saida, and Atlantic capelin Mallotus villosus). The quantitative stomach contents of individual fish followed a common and strict statistical relationship for predator species or groups of species (by families), and for prey categories across predator species.
View Article and Find Full Text PDFBMC Genomics
January 2025
Key Laboratory of Ecological Protection and Restoration of Typical Plateau Wetlands, Bijie, Guizhou Province, 551700, China.
Background: Temperature is a key determinant of ectotherms distribution and growth. During the Eriocheir sinensis breeding process, it was observed that crabs in high latitudes and altitude areas with low temperatures undergo diapause, they would overwinter and continue to grow into three-year-old individuals, whose final body size is significantly larger than the normal two-year-old crabs. The hepatopancreas is responsible for maintaining the nutritional balance and energy required for the crab survival.
View Article and Find Full Text PDFEnviron Monit Assess
January 2025
Civil Engineering, SRM Institute of Science and Technology, Kattankulathur, 603203, India.
Papermaking wastewater consists of a sizable amount of industrial wastewater; hence, real-time access to precise and trustworthy effluent indices is crucial. Because wastewater treatment processes are complicated, nonlinear, and time-varying, it is essential to adequately monitor critical quality indices, especially chemical oxygen demand (COD). Traditional models for predicting COD often struggle with sensitivity to parameter tuning and lack interpretability, underscoring the need for improvement in industrial wastewater treatment.
View Article and Find Full Text PDFNat Commun
January 2025
CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
Developing active-layer systems with both high performance and mechanical robustness is a crucial step towards achieving future commercialization of flexible and stretchable organic solar cells (OSCs). Herein, we design and synthesize a series of acceptors BTA-C6, BTA-E3, BTA-E6, and BTA-E9, featuring the side chains of hexyl, and 3, 6, and 9 carbon-chain with ethyl ester end groups respectively. Benefiting from suitable phase separation and vertical phase distribution, the PM6:BTA-E3-based OSCs processed by o-xylene exhibit lower energy loss and improved charge transport characteristic and achieve a power conversion efficiency of 19.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Anhui Normal University, School of Chemistry and Materials Science, CHINA.
The space charge effect induced by high-quality heterojunctions is essential for efficient electrocatalytic processes. Herein, we delicately manipulate intermolecular charge transfer by modifying substituents (-g = -CH3, -H, -NO2) with various electron donating/withdrawing capabilities in CoPc-g/CoS organic-inorganic heterostructures. CoPc-CH3, as a typical electron donor, transfers more electrons to CoS due to the presence of -CH3, forming the strongest space electric field and thus regulating the dual active sites at the interface.
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