bluuebunny/crossref_metadata_2025_split huggingface dataset:
Bimetallic MIL‐88/Polyaniline Hybrid Hollow Structure: In‐situ Synthesis and Enhanced Oxygen Evolution Reaction at High Current Densities
Authors: Liu Ying , Lin Hongyan , Wang Congcong , Zhang Kai , Yang Bai 
Published: November 2024

AbstractDeveloping oxygen evolution reaction (OER) electrocatalysts in an efficient strategy, while maintaining high catalytic activity and stability under high current densities, remains a crucial problem. In this study, a bimetallic iron‐cobalt phytic acid complex loaded with polyaniline hollow structure (FCP@PAn) was successfully constructed, via a progress of selective etching and surface modification in one step without high‐temperature phosphating or carbonization. The as‐obtained FCP@PAn required only 329 and 385 mV overpotentials at high current densities of 500 and 1000 mA cm−2, respectively, due to phytic acid and polyaniline incorporation and the coordinated effect of each component. Additionally, the FCP@PAn exhibited the lowest Tafel slope values of 44.6 mV dec−1 and was able to continuously operate for 120 h at 500 mA cm−2, displaying high catalytic activity and stability. Hence, the hollow structure of the conductive polymer and MOFs composites provided a new surface modification strategy for transition metal‐based catalysts that are prone to dissolution or corrosion during the OER process, as well as for high current density applications.
Insights into the Solution Processing of Non‐van der Waals Boron Carbide
Authors: Sahoo Priyabrata , Lobo Kenneth , Gangaiah Vijaya Kumar , Sumbe Priyanka , More Mahendra A. , Late Dattatray J. , Vankayala Kiran , Matte H. S. S. Ramakrishna 
Published: November 2024

AbstractExfoliation of non‐layered materials is crucial to unleash their enormous potential in wide range of applications. However, the presence of strong non‐van der Waals interactions in all three dimensions makes exfoliation challenging. Boron carbide (B4C), known for its high hardness, holds great potential for diverse applications. In this work, B4C is exfoliated in 29 solvents to determine its Hansen solubility parameters (HSP) and understand the dispersion stability. The experimentally determined HSP values are 19.6, 15.3 and 15.1 MPa1/2 for dispersive interactions (δD), polar interactions (δP) and hydrogen bonding interactions (δH), respectively. Subsequently, in situ dispersion stability is analyzed qualitatively and quantitatively from the space‐time resolved extinction profiles employing an analytical centrifuge. The sedimentation kinetics of B4C dispersions are analyzed using instability index, integral extinction and sedimentation velocity. B4C dispersions in solvents like ϵ‐caprolactone, isopropyl alcohol, propylene carbonate and formamide exhibited excellent stability. Additionally, B4C nanosheets are utilized to investigate their field emission properties. These nanosheets exhibit a turn‐on electric field of 3.35 V/μm at an emission current density of 1 μA cm−2, and it delivered a large emission current density of ~375 μA cm−2 at an applied electric field of 5.7 V/μm.
Engineering Metal‐MOF Interfaces for Selective CO₂ Hydrogenation to Methanol
Authors: Ramos‐Fernández Enrique , Velisoju Vijay K. , Gascon Jorge , Castaño Pedro 
Published: November 2024

AbstractThe hydrogenation of CO₂ to methanol is a promising pathway toward sustainable fuel production and carbon recycling. A key factor in the efficiency of this process lies in the interaction between the metal catalyst and its support. Metal‐Organic Frameworks (MOFs) have emerged as highly effective platforms due to their tunable structures, large surface areas, and ability to form stable interfaces with single–atom metals or metal nanoparticles. These metal‐MOF interfaces are crucial for stabilizing active sites, preventing sintering, and enhancing catalytic performance. In this concept paper, we explore the role of these interfaces in promoting CO₂ hydrogenation, focusing on Cu−Zn, Cu−Zr, and Zn−Zr interfaces. The formation of strong interactions between metal sites and MOF nodes enables precise control over the dispersion and electronic environment of the active species, significantly improving methanol selectivity and long‐term stability. By analyzing recent advancements in MOF‐supported catalysts, this work highlights the concept of engineered metal‐MOF interfaces to drive the development of next‐generation catalysts for efficient methanol synthesis from CO₂.
Impact of Acid‐Reducing Agents on Sotorasib Pharmacokinetics and Potential Mitigation of the Impact by Coadministration With an Acidic Beverage
Authors: Cardona Panli , Strydom Natasha , Houk Brett 
Published: November 2024

AbstractSotorasib exhibits pH‐dependent solubility, making it susceptible to altered exposures when coadministered with acid‐reducing agents (ARAs). Several clinical studies were conducted to investigate the impact of ARAs on sotorasib pharmacokinetics under different clinically relevant scenarios and to identify potential mitigation strategies. Upon coadministration of 960 mg of sotorasib and 40 mg of omeprazole under fasted conditions, sotorasib area under the concentration‐time curve (AUC) and maximum observed plasma concentration (Cmax) decreased approximately 42% and 57%, respectively. Following coadministration with 40 mg of famotidine under fed conditions, sotorasib AUC and Cmax decreased approximately 38% and 35%, respectively. The coadministration of sotorasib and 40 mg of omeprazole under fed conditions led to a 57% and 65% decrease in sotorasib AUC and Cmax, respectively. When sotorasib was coadministered with omeprazole and an acidic beverage compared to sotorasib alone, AUC and Cmax decreased approximately 23% and 32%, respectively, leading to a 19.0 percentage‐point increase in AUC and a 24.6 percentage‐point increase in Cmax for sotorasib when compared to coadministration of sotorasib with omeprazole under fasted conditions. Sotorasib exposure decreased when coadministered with proton pump inhibitors and H2 receptor antagonists. Coadministration with an acidic beverage increased sotorasib exposure upon concomitant administration with omeprazole, which may represent a clinically attractive method to allow ARA use with sotorasib.
In Silico Screening of CO2‐Dipeptide Interactions for Bioinspired Carbon Capture
Authors: Sylvanus Amarachi G. , Jones Grier M. , Custelcean Radu , Vogiatzis Konstantinos D. 
Published: November 2024

AbstractCarbon capture, sequestration and utilization offers a viable solution for reducing the total amount of atmospheric CO2 concentrations. On an industrial scale, amine‐based solvents are extensively employed for CO2 capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by‐products, such as nitrosamines. An alternative approach is the biomimicry of sustainable materials that have strong affinity and selectivity for CO2. Bioinspired approaches, such as those based on naturally occurring amino acids, have been proposed for direct air capture methodologies. In this study, we present a database consisting of 960 dipeptide molecular structures, composed of the 20 naturally occurring amino acids. Those structures were analyzed with a novel computational workflow presented in this work that considers certain interaction sites that determine CO2 affinity. Density functional theory (DFT) and symmetry‐adapted perturbation theory (SAPT) computations were performed for the calculation of CO2 interaction energies, which allowed to limit our search space to 400 unique dipeptide structures. Using this computational workflow, we provide statistical insights into dipeptides and their affinity for CO2 binding, as well as design principles that can further enhance CO2 capture through cooperative binding.
The Future of Phosphoric Acid Production –Why We Have to Leave Trodden Paths
Authors: Bertau Martin , Wellmer Friedrich‐W. , Scholz Roland W. , Mew Michael , Zenk Lukas , Aubel Ines , Fröhlich Peter , Raddant Matthias , Steiner Gerald 
Published: November 2024

AbstractThis paper examines the need for innovation in phosphorus fertilizer production. An important area requiring action is the use of sulfuric acid in the wet chemical process (WCP), which is the dominant process in phosphate fertilizer production. About 50 % of the sulfuric acid produced worldwide is used for fertilizers, and ~95 % of the world's fertilizers are based on sulfuric acid. The latter is almost exclusively a by‐product of gas and oil production, so the production of conventional P fertilizer is largely dependent on the availability of oil and gas. In addition to rendering P fertilizer production independent of fossil raw materials, energy consumption, CO2 emissions, phosphogypsum production and water consumption should also be considered. With the example of the PARFORCE process and the Improved Hard Process (IHP), new non‐sulfuric acid‐based alternatives are discussed with respect to overcoming the drawbacks of the classical WCP by being completely independent of fossil sources, working with renewable energies as the sole energy source, and the option of using seawater instead of fresh water. These new processes adhere to the principles of climate neutrality, zero waste production, low CO2 footprint, water conservation, renewable energy use, and energy and resource efficiency. This demonstrates what sustainable innovation can look like from a production perspective. The discussion will focus on whether current incentives are sufficient to realize the sustainability innovations discussed.
High‐Voltage NMC for LIBs via Ternary MOF‐Lithium Carbonate System
Authors: Gülcan Mehmet Feryat , Yuca Neslihan 
Published: November 2024

AbstractThe systems for energy storage are essential for modern technologies and daily life. Numerous investigations have been conducted, particularly on lithium‐ion batteries. The development of the cathode active material is one of the areas of emphasis. On the NCM111 composition, which is widely utilized in lithium‐ion batteries, there are development studies on doping, morphological modifications, and coating. In the presented work, a sol‐gel process was utilized to manufacture ternary metal organic framework (MOF). MOFs, as a precursor, has many benefits for obtaining homogenous particles and lower thermal decomposition during process. However, lithium acetate or lithium hydroxide had been used for lithium source during sol‐gel which are soluble in water. In contrast to the literature (e. g., using an economical supply of lithium other than lithium hydroxide and acetate), lithium carbonate was used as lithium source in this study. Owing in part to the higher stability of lithium carbonate at lower temperatures, short‐range ordered surface layer was achieved during the high voltage cycling process. Nevertheless, the sample that produced with lithium carbonate (S6) exhibited stable cycling performance under high voltage conditions compared to the sample (R) produced with lithium acetate.
Seasonal Herbage–Livestock Balance and Grassland Pressure Index Analysis in the Yellow River Source Park, Tibet Plateau, China
Authors: Wang Yalin , Geng Yuanyue , Wang Xungang , Xu Tianwei , Zhang Qian , Liu Hongjin , Zhao Na , Xu Shixiao 
Published: November 2024

ABSTRACTGrassland carrying capacity is an indicator for measuring the stability of grassland ecosystems and can provide a basis for formulating regional sustainable grazing strategies. However, most previous studies on this have only considered annual fluctuations, but seasonal changes were ignored. In this study, the herbage yield and nutrient value of two grassland types in Yellow River Source Park (YRSP) were measured by sampling point survey method in four seasons, and the seasonal and annual grassland carrying capacity, carrying numbers of standard sheep unit (SU) were estimated based on the dry matter (DM) content, crude protein, and metabolic energy of herbage. Due to the carrying capacity being low during the yellow and wintering periods, we combined them and calculated the carrying capacity for only three periods, including the flourishing period, greening period, and withering period. The grassland pressure index (GPI) was measured by the ratio of the actual standard sheep number and the calculated number. The results showed that the herbage yield and nutrient output were higher in spring and summer, lower in autumn and winter, and showed a tendency for alpine meadows to be higher than alpine grasslands during the flourishing period (p < 0.05). The unit area carrying capacity varied significantly with the season and showed the seasonal changing characteristics of the flourishing period > greening period > withering period. The seasonal carrying number was much higher than the actual carrying number during the flourishing period and much lower than the actual carrying number during the withering period. In terms of annual carrying capacity, the GPI was balanced when considering livestock alone, while critical overloaded when considering livestock and wildlife. This study suggested the influence of seasonal change on the grassland carrying capacity should be fully considered in the grassland utilization. Meanwhile, the feeding needs of livestock and wildlife should be taken into account, and timely supplemented when forage is in short supply.
Optimising Control Device Luring Strategies for Invasive Predator Control: A Modelling Approach
Authors: Vattiato Giorgia , Garvey Patrick M. , Binny Rachelle N. , Plank Michael J. , Gormley Andrew M. , Hickling Graham J. 
Published: November 2024

ABSTRACTInvasive predators pose a serious threat to native biodiversity, with trapping being one of several methods developed to manage and monitor their populations. Many individuals in these predator populations have been found to display trap‐shyness, which hinders eradication and results in inaccurate estimates of population size. Lures are used to help overcome trap‐shyness by increasing the probability of interaction with the device, but the extent of trap‐shyness in wild populations, and the best timing for the introduction of a new lure or combination of lures, are uncertain. A key challenge for wildlife managers is maximising the efficacy of invasive predator control, particularly in relation to baiting and trapping, so that pests are extirpated, or survivors are reduced to a minimum. We first use a Bayesian estimation method to quantify trap‐shyness in a population of brushtail possum (Trichosurus vulpecula) in a New Zealand forest; the resulting estimated parameters are then used to calibrate a stochastic, individual‐based model simulating the outcomes of different luring scenarios. We show that the brushtail possum population analysed was likely split into a smaller, very trappable group and a larger trap‐shy group, with a low mean nightly probability of interaction with traps of 0.28 [0.14–0.56]. Furthermore, our results show that under the assumption of independent attraction levels towards different lures, using a combination of lures simultaneously can result in a greater and faster population knock‐down than using a single lure, or than to switch from one lure to another. The model presented can be used to infer wildlife population trappability from capture data, and our simulation results highlight the potential of improved luring strategies to capture individuals in post‐control residual populations.
Both Environmental Conditions and Intra‐ and Interspecific Interactions Influence the Movements of a Marine Predator
Authors: Mourier Johann , Soria Marc , Silk Matthew , Demichelis Angélique , Dagorn Laurent , Hattab Tarek 
Published: November 2024

ABSTRACTAnimal movements are typically influenced by multiple environmental factors simultaneously, and individuals vary in their response to this environmental heterogeneity. Therefore, understanding how environmental aspects, including biotic, abiotic, and anthropogenic factors, influence the movements of wild animals is an important focus of wildlife research and conservation. We apply Exponential Random Graph Models (ERGMs) to analyze movement networks of a bull shark population in a network of acoustic receivers and identify the effects of environmental, social, or other types of covariates on their movements. We found that intra‐ and interspecific factors often had stronger effects on movements than environmental variables. ERGMs proved to be a potentially useful tool for studying animal movement network data, especially in the context of spatial attribute heterogeneity.
Stereo‐ and Chemoselective Enrichment of sp3 Character in Post‐Ugi Morpholines
Authors: Hasan Muhammad , Nuroldayeva Gulzat A. , Begenov Azamat , Peshkov Anatoly A. , Martynova Sofia D. , Amire Niyaz , Bekbolatova Ainara , Makhmet Azat M. , Yu Jiafeng , Zaman Manzoor , Gong Jing , Lim Chang‐Keun , Belyaev Andrey , Pereshivko Olga P. , Wang Shunyi , Peshkov Vsevolod A. 
Published: November 2024

AbstractWe conducted a systematic study on synthesis and modification of morpholine core using Ugi adducts derived from propiolic acid and glycolaldehyde dimer. The assembly step involved triphenylphosphine‐promoted 6‐exo‐dig umpolung oxa‐Michael cyclization of Ugi‐derived hydroxypropargylamides yielding 2‐methylenemorpholin‐3‐one derivatives. Subsequent heterogeneous catalytic hydrogenation of the exocyclic double bond proceeded in a highly diastereoselective fashion establishing a relative cis configuration in the resulting sp3‐enriched morpholinone scaffold. Finally, chemoselective amide reduction with lithium aluminum hydride (LAH) allowed to obtain fully saturated morpholines while leaving the more sterically hindered exocyclic amide moiety intact. Taken together these findings outline the strategy for controlled reduction of the inherent rigidity of post‐Ugi scaffolds.
Enhancing Doxorubicin Detection: Multiphase Electroextraction for Efficient and Affordable UHPLC–DAD Analysis in Saliva
Authors: Sousa Denise V. M. , Pereira Fabiano V. , Orlando Ricardo M. 
Published: November 2024

AbstractAttesting optimal drug concentrations in biological fluids is crucial to ensure precise dosage adjustment, to guarantee therapy adherence, and to manage side effects in chemotherapy. Accurate drug determination relies on liquid chromatography and advanced detectors, with sample preparation playing a pivotal role, especially in complex matrices such as biological fluids. This study introduces a multiphase electroextraction (MPEE) of doxorubicin (DOX) in saliva by utilizing a paper point, followed by ultra‐high‐performance liquid chromatography coupled to diode array detection. The extraction time and electric potential were carried out by using the Doehlert optimization approach, whereas the desorption solvent was fine‐tuned through the centroid–simplex experimental design. After optimization, DOX and the internal standard were extracted in 35 min, utilizing an applied voltage of 300 V and a multiwell plate capable of simultaneous extraction of 66 samples. The recovery was 87%–101%, with a linear range between 50 and 500 µg L−1 (R2 > 0.999). The intra‐ and inter‐assay coefficients of variation for precision were <10%, and the limit of detection and limit of quantification were 25 and 50 µg L−¹, respectively. When applied to five different fortified saliva samples, there were no statistically significant differences in the detected concentrations. Although the enrichment factor (0.6) was not as high as expected, the other results confirm that the method obtained is suitable for monitoring DOX in this complex matrix and can contribute to further developments in sample preparation using MPEE approaches.
Determination of the Effective Charge Numbers and Ionic Mobilities of Single Isomer and Randomly Highly Sulfated Cyclodextrins by Capillary Isotachophoresis and Zone Electrophoresis
Authors: Šolínová Veronika , Koval Dušan , Kašička Václav 
Published: November 2024

ABSTRACTSulfated cyclodextrins (CDs) are multiply negatively charged molecules widely used as chiral selectors in capillary electrophoresis (CE). In some of their applications, the effective charge numbers of their molecules were observed to be lower than the numbers of the attached sulfated groups due to strong binding of counterions. However, degree of reduction of the theoretical charge was not quantified. For that reason, in this study, capillary isotachophoresis (CITP) and capillary zone electrophoresis (CZE) were applied for the determination of the effective charge numbers and actual ionic mobilities of two kinds of sulfated CDs: single isomer sulfated α‐, β‐, and γ‐CDs (SI‐CDs) and randomly highly sulfated α‐, β‐, and γ‐CDs (HS‐CDs). The effective charge numbers of the SI‐CDs and HS‐CDs were determined from the length of their ITP zones, the ionic mobilities determined by CZE, and molar concentrations of their solutions applied for CITP analysis, and from the same parameters of reference compounds, formic acid for SI‐CDs and dichloroacetic acid for HS‐CDs. The determined effective charge numbers of the SI‐CDs were equal to or only slightly lower than the numbers of sulfate groups in their molecules but the effective charge numbers of randomly HS‐CDs were significantly (22.2%–27.8%) reduced as compared to the average numbers of sulfate groups in their molecules. In accordance with a lower number of sulfate groups in SI‐CDs than in HS‐CDs, the absolute values of the actual ionic mobilities of SI‐CDs (35.5–37.5) × 10−9 m2 V−1 s−1 were lower than those of HS‐CDs (43.5–44.1) × 10−9 m2 V−1 s−1.
Developing a simple field triage scheme compatible with regional trauma situations and medical systems using machine learning: A nationwide trauma database study
Authors: Tanaka Chie , Tagami Takashi , Kitano Shinnosuke , Nakayama Fumihiko , Sakamoto Taigo , Kaneko Junya , Kuno Masamune 
Published: November 2024

AbstractBackground and ObjectivesTrauma patients' characteristics and prehospital medical systems differ between countries. We aimed to establish a simple field triage scheme for identifying severe injury patients that reflect the regional features of trauma demographics and trauma management systems.MethodsThis was a retrospective cohort study using the Japan Trauma Data Bank (JTDB). The main outcome was all‐cause in‐hospital mortality. Blunt trauma patients ≥18 years of age were enrolled. Thirty‐five parameters (including demographic characteristics, mechanism of injury, vital signs, and abbreviated injury scale 98) were assessed for each patient using a machine learning method. After calculating the feature importance of each variable from the JTDB 2019–2021 dataset, we selected variables and made schemes by including different combinations of variables. The schemes were analyzed using a receiver operating characteristic curve and validated using the JTDB 2004–2018 dataset.ResultsWe analyzed 48,194 subjects in JTDB 2019–2021. Eight variables were selected and schemes calculated and evaluated using 185,728 cases in the JTDB 2004–2018 dataset. The area under the curve of the most accurate and simplest scheme was 0.845. When the cut‐off value was set at 6, the mortality rate of the positive group (i.e., score ≥6) was 31.8%, the undertriage rate was 4.6%, and the overtriage rate was 68.2%.ConclusionsWe established an easy and reliable field triage scheme suited to the Japanese trauma system which comprised disturbance of consciousness, respiratory failure, shock, head injury, chest injury, multiple injury, fall from height, and age.