bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metal Pyrazolyl‐Diphosphonate Pillared Materials as Heterogeneous Catalysts in the Mukaiyama‐Type Aerobic Olefin Epoxidation
Authors: Giakoumakis Nikolaos S. , Chachlaki Elpiniki , Choquesillo‐Lazarte Duane , Demadis Konstantinos D. 
Published: November 2024

AbstractThe structural variability and chemical stability of metal phosphonates under harsh conditions are attractive attributes that have drawn considerable attention in recent years. As the need for more sustainable solutions rises, the demand for novel and tolerant materials also increases. Thus, herein we report, for the first time, the synthesis of a novel diphosphonic organic linker named pyrazole diphenyl phosphonate (PZDP), envisioning the fabrication of durable metal phosphonates. In view of this, a series of M‐PZDP materials (M=Ca, Sr, Ba, Zn and Co) were synthesized employing either solvothermal or hydrothermal methods. The crystal structures of the Ca, Sr, Zn, and Co derivatives were determined revealing a 2D‐pillared architecture. Zn‐PZDP is an anionic framework with dimethylammonium cations. The Co‐PZDP compound was tested as a heterogeneous catalyst in olefin epoxidation employing molecular oxygen.
Dynamisches Grey‐Box‐Modell des Prozesses der chemischen Absorption für Echtzeitanwendungen
Authors: Fedorov Alexander , Weber Mike , Frei Hermann , Kenig Eugeny Y. 
Published: November 2024

ZusammenfassungIn dieser Arbeit wird die Entwicklung dynamischer Grey‐Box‐Modelle für den Einsatz in Echtzeitanwendungen präsentiert. Solche Modelle können Anwendung in Systemen zur automatisierten Störfallprävention in der chemischen Industrie finden. Anhand des Beispiels der chemischen Absorption von CO2 in wässrigen Monoethanolamin‐Lösungen wird der Entwurf von Grey‐Box‐Modellen für komplexe verfahrenstechnische Steuerprozesse erläutert. Dabei wird aufgezeigt, wie ein rigoroses Rate‐based‐Modell die Grey‐Box‐Modellierung unterstützen kann. Der Entwicklungsprozess wird detailliert beschrieben, und das Ergebnis wird als mathematisches System dargestellt. Die Resultate der Arbeit werden für die Entwicklung von marktgängigen Softwarewerkzeugen zur Vermeidung von Störfällen in der Industrie genutzt.
Study on mixing performance of perforation static mixers applied to high viscosity polymer mixing
Authors: Wang Chenyang , Wang Jiankang , Li Zhijun , Yang Zuliang , Hao Lijun , Zheng Yiwen 
Published: November 2024

AbstractTo investigate the effect of perforation structure on the mixing performance, three kinds of perforation arrangement were used to modify Kenics static mixer, which were radial arrangement, axial arrangement, and diagonal arrangement. The corresponding modified static mixers were constructed and named PSM‐R, PSM‐A, and PSM‐D. The flow of polymer melts inside them were simulated using Polyflow software. The effects of perforation arrangement, perforation diameter (d), and perforation spacing distance (δ) on segregation scale (S) and pressure drop (Δp) were analyzed using single‐factor experiment. The results showed that the perforation structure was helpful to improve the mixing effect. The impact of d on S and Δp was more significant. While increasing d of PSMs, S firstly decreased and then increased. However, Δp monotonously decreased. The impact of δ on S and Δp was smaller. The model of Reynolds number (Re) versus Δp was obtained by fitting and the effect of Re on Δp was significant. In all PSMs, PSM‐A with d of 3 mm and δ of 7 mm has the smallest S, that was reduced by 26.2%, compared to the standard Kenics static mixer.
Association Between State‐Wide Cardiac Quality Improvement Program and Costs Following Intervention for Coronary Artery Disease
Authors: Wong Edwin S. , Nelson Joshua , Whitten Richard , Maynard Charles , Collins‐Brandon Jeannie , Sitcov Kristin , Hira Ravi S. 
Published: November 2024

ABSTRACTBackgroundSince 2010, all non‐VA hospitals performing cardiac surgeries and percutaneous interventions in Washington State have participated in the Cardiac Care Outcomes Assessment Program (COAP), a data‐driven, physician‐led collaborative quality improvement (QI) collaborative. Prior literature has demonstrated QI programs such as COAP can avert avoidable utilization such as hospital readmissions. However, it is unknown whether such improvements translate into economic benefits.HypothesisThis study compared downstream healthcare costs between patients undergoing cardiac interventions for coronary artery disease (CAD) at hospitals that were and were not participating in COAP.MethodsPost hoc analysis of Medicare administrative and claims data examined 2.5 million randomly selected deidentified beneficiaries receiving a percutaneous coronary intervention or coronary artery bypass grafting between 2013 and 2020. Total costs were defined as all reimbursements paid by Medicare for up to 5 years following cardiac intervention. Because all non‐VA hospitals in Washington State participated in COAP, we compared respective groups of patients receiving intervention in Washington State with all non‐Washington states, adjusting for patient demographics and comorbidity. To model costs, we applied a multipart estimator, which distinguishes the impact of QI program participation due to survival and utilization while accounting for censoring.ResultsTotal 5‐year downstream costs were $3861 lower (95% confidence interval [CI] = $1794 to $5741) among patients receiving cardiac intervention at COAP‐exposed hospitals. Lower costs were largely driven by lower utilization during calendar quarters where death was not observed.ConclusionsParticipation in this state‐wide cardiac quality improvement program was associated with economic benefits in patients receiving intervention for CAD.
Density Functional Theory Study on Screening and Key Metrics for Non‐Metallic Oxygen Reduction Catalysts
Authors: Wang Jinlong , Guo Jinmin , Shao Weiwei , He Bingling , Liu Daping , Song Wei , Li Xiao‐Chun 
Published: November 2024

AbstractThis study systematically investigates the oxygen reduction reaction (ORR) catalytic activity of graphene doped with various non‐metallic impurities. The non‐metal elements include boron (B), silicon (Si), nitrogen (N), phosphorus (P), arsenic (As), oxygen (O), sulfur (S), selenium (Se), tellurium (Te), fluorine (F), chlorine (Cl), bromine (Br), and iodine (I). We found that adsorbates tend to adsorb on positively charged impurity atoms. We identified several substrates with good catalytic activity, all of which have an ORR overpotential of around 0.6 V. We further verified the thermodynamic stability of these substrates and found them to be very stable. We summarized the optimal adsorption energies for ORR intermediates O2H, O, and OH to be −1.9, −3.4, and −2.4 eV, respectively, and validated their reasonableness. Finally, we used simple linear functions to fit the relationship between the adsorption energies of O2H, O, and OH and the charge and magnetic moment of the adsorption site atoms. This model can roughly predict the ORR catalytic activity of doped graphene, facilitating the faster screening of excellent ORR catalysts.
Why Including Solvation is Paramount: First‐Principles Calculations of Electrochemical CO2 Reduction to CO on a Cu Electrocatalyst
Authors: Gholizadeh Reza , Pavlin Matic , Likozar Blaž , Huš Matej 
Published: November 2024

AbstractElectrochemical reduction reaction of CO2 (eCO2RR) to produce valuable chemicals offers an attractive strategy to solve energy and environmental problems simultaneously. We have mapped out entire reaction pathways of eCO2RR to CO on Cu(100), including all intermediates and transition states using first‐principles simulations. To accurately account for the solvent effect, the reaction was investigated with and without explicit water molecules, highlighting the limitations of the often (mis)used vacuum reaction pathway simplification. The results show that the reduction reaction was initiated under neutral pH conditions at an applied potential of −0.11 V (RHE, reversible hydrogen electrode) and all elementary reactions were thermodynamically favorable, while an applied potential of −1.24 V is required to ensure that all reactions exhibit spontaneous behavior. Detailed analysis revealed that solvation significantly influences the stability of the adsorbates and intermediates. Its inclusion notably alters the calculated reaction kinetics and energetic parameters by lowering the barrier energies and Gibbs free energies of all reactions. CO production proceeded mainly via the COOH* pathway (CO2 →trans‐COOH*→cis‐COOH*→CO*+OH*→CO*→CO). The use of water as a more sustainable and cost‐effective solvent is compared to other options such as organic solvents, ionic liquids and mixed solvent systems, which are less sustainable and more expensive.
Bipyridyl Functionalized NHC‐Sulfenyl, Selenenyl Cations; Potential Species for Alkylation Reactions and Ligands in Copper(I) Catalysis
Authors: Das Bhagyashree , Sahoo Amiya Kumar , Alam Maksood , Panda Subhra Jyoti , Purohit Chandra Shekhar , Doddi Adinarayana 
Published: November 2024

AbstractReactions of bipyridyl‐functionalized imidazole‐thiones and selones with MeX (X=I, OTf) afforded sulfenyl and selenenyl cations [(NNC)EMe]X (2/3, E=S, Se). Further reactions of these main‐group cations with [Cu(CH3CN)4]BF4, Cu(OTf) furnished dicationic [{Cu(μ‐I)(NNC)EMe}2][Y]2 (5/6, Y=BF4, OTf) and tricationic copper(I) complexes [Cu{(NNC)EMe}2](OTf)2BF4 (7 a/7 b) when employed [(NNC)EMe]I and [(NNC)EMe]OTf respectively. All these cationic complexes were characterized by various spectroscopic techniques, including X‐ray diffraction analysis. The solid‐state structures revealed novel bonding modes of the cations. The cationic nature of new complexes was analyzed by the 77Se NMR spectroscopy, which indicated different electronic environments around the selenium centers. The cations [(NNC)EMe]X (X= I, OTf), and (NNC)SMe bearing copper complex [{Cu(μ‐I)(NNC)EMe}2][Y]2 proved as potential candidates for alkylation of various Lewis bases and as molecular catalyst in aldehyde‐alkyne‐amine coupling reactions, respectively. The latter catalytic reactions yielded a range of three‐component products in good to excellent yields with low catalyst loading under solvent‐free conditions, which demonstrate the potential utility of group‐16 cations as ancillary ligands in homogeneous catalysis.
Modelling Lithium‐Ion Transport Properties in Sulfoxides and Sulfones with Polarizable Molecular Dynamics and NMR Spectroscopy
Authors: Piacentini Vanessa , Simari Cataldo , Mangiacapre Emanuela , Nicotera Isabella , Brutti Sergio , Pierini Adriano , Bodo Enrico 
Published: November 2024

AbstractWe present a computational study of the structure and of the transport properties of electrolytes based on Li[(CF₃SO₂)₂N] solutions in mixtures of sulfoxides and sulfones solvents. The simulations of the liquid phases have been carried out using molecular dynamics with a suitably parametrized model of the intermolecular potential based on a polarizable expression of the electrostatic interactions. Pulse field gradient NMR measurements have been used to validate and support the computational findings. Our study show that the electrolytes are characterized by extensive aggregation phenomena of the support salt that, in turn, determine their performance as conductive mediums.
Performance Analysis of Reflective Intelligent Surface Assisted Bidirectional Full‐Duplex Communication Systems Over Nakagami‐m$$ m $$ Fading Channels
Authors: Rajesh R. , Bagubali A. 
Published: November 2024

ABSTRACTIn this paper, a passive reflective intelligent surface (RIS) assisted bidirectional full‐duplex (FD) wireless system in a realistic Nakagami‐ fading with reflective elements and two source nodes is proposed. The source nodes are equipped with dual antennas for FD mode transmission and reception. The primary cause of degradation in the performance of the FD system is self‐interference, which can be reduced by increasing the number of reflective elements on the meta‐surface. Analytical expressions have been derived for the proposed RIS‐aided bidirectional FD wireless systems in terms of outage probability and bit error rate (BER). Numerical results show that doubling the number of reflecting elements considerably improves the outage performance of the proposed system in terms of signal‐to‐noise ratio (SNR) compared with RIS‐assisted half‐duplex (HD) mode. Additionally, different modulation schemes have been employed to evaluate the BER performance of the proposed system. The accuracy of analytical expressions is validated by matching Monte Carlo with analytical simulations.
Metasurface‐Loaded Twin‐Port Circularly Polarized Microstrip Array Antenna With High Gain and Isolation Features for mm‐Wave‐Based 5G Communication System
Authors: Verma Shashikant , Pandit Ankit , Gupta Sanjeev Kumar 
Published: November 2024

ABSTRACTIn this article, a MIMO microstrip aerial in mm‐wave regime is structured and examined. A 1 × 2 array‐based structure is designed to get directional radiation beam, which in turn provides good gain value, that is, 10.2 dBi in mm‐wave regime. The use of defected ground structure (DGS) improves the impedance matching (more than 25 dB) of the proposed radiator. Metasurface is suspended over the twin port aerial for adding two important features: (i) reduction of mutual coupling between antenna ports, that is, less than −25 dB; and (ii) conversion of the linear waves into the circular one in between 30.45 and 30.95 GHz. Experimental measurement of designed radiator confirms that designed aerial works in between 30.4 and 31.5 GHz with separation level more than 25 dB. Stable field pattern and good diversity parameter confirms its employability for mm‐wave 5G communication system.
Formulation and Characterization of RBCS Coated Carboplatin Loaded Nano‐Liposomal Formulation for Managing Breast Cancer
Authors: Dubey Akhilesh , Raju Faby , Lobo Cynthia Lizzie , Gs Ravi , Hebbar Srinivas , Shetty Amitha , Kumar Pankaj , El‐Zahaby Sally A. 
Published: November 2024

ABSTRACTCell membrane‐coated Nano‐Liposomes (CM‐NLPs) offer a promising approach that combines the advantages of both host cells and synthetic nano‐liposomes (NLPs). This technique involves coating liposomes with red blood cell (RBC) membranes to enhance their functionality. In this study, novel carboplatin‐loaded NLPs (CP‐NLPs) were formulated using phospholipids (Soya Phosphatidyl Choline) and cholesterol through the thin‐film hydration method, and optimized using a 32 full factorial design. The optimized CP‐NLPs were coated with RBC membranes, resulting in the formulation “CP‐RBCs‐NLPs.” These were characterized for particle size, zeta potential, entrapment efficiency, transmission electron microscopy (TEM), differential scanning calorimetry (DSC), protein content, in vitro drug release, cell viability, and stability. The optimized CP‐RBCs‐NLPs exhibited a particle size of 103.6 nm, with zeta potential values of −27.3 mV indicating good stability. The entrapment efficiency was approximately 56%, and the drug release profile showed sustained release for up to 8 h. Cytotoxicity studies in human triple‐negative breast cancer (MDA‐MB468) cell lines demonstrated that CP‐RBCs‐NLPs effectively delivered the drug into target cells, facilitating cell death due to their bilayer structure similar to cell membranes. Overall, CP‐RBCs‐NLPs outperformed both carboplatin‐loaded conventional NLPs (CP‐CNLPs) and carboplatin‐conventional solution (CP‐CNS), making it a superior formulation for drug delivery.
Factors Affecting Mammalian Occupancy and Species Richness in Annapurna Conservation Area, Nepal
Authors: Ghimirey Yadav , Acharya Raju , Mintz Jeffrey 
Published: November 2024

ABSTRACTSpecies richness is an important metric used for undertaking conservation management decisions. However, species richness estimates are influenced by species detection probabilities, with potential to entirely overlook species during surveys. Occupancy models which account for imperfect detection provide unbiased estimates, ensuring accurate estimates of richness. We carried out a camera trap survey in the mountains of north‐central Nepal during 2017 and documented a total of 21 mammal species. Here, we used multi‐species occupancy models within a Bayesian hierarchical framework to reassess our initial species richness estimate and to understand the influence of environmental covariates on occupancy and species richness of mammals in the area. Our model estimated the mean species richness was ~26 species (95% CRI: 21–36 species), suggesting we might have missed ~5 species during the survey. The mean probability of occupancy and detection of mammal species were estimated to be and 0.02 (95% CRI:0.01–0.03) respectively. Mammalian species richness of the area had an anticipated positive relationship with tree canopy cover though its positive relationship with anthropogenic disturbance was surprising . Mammalian species richness had a quadratic relationship with elevation as is expected. This research contributes to baseline information of the mammal community ecology in north‐central Nepal and supports the need for future multi‐season surveys to understand the influence of temporal factors on mammalian community and species richness in the area.
Precipitation Drives Frugivory in a Subtropical Generalist Herbivore, the Gopher Tortoise, and Alters Its Functional Role as a Seed Disperser
Authors: Figueroa Adrian , Chernyavskiy Pavel , Greenacre Michael , Herrera Alyssa , Cuni Lydia , Villate Jennifer , Galetti Mauro , Liu Hong , Whitfield Steven 
Published: November 2024

ABSTRACTConsumers employ a variety of foraging strategies, and oftentimes the foraging strategy employed is related to resource availability. As consumers acquire resources, they may interact with their resource base in mutualistic or antagonistic ways—falling along a mutualism‐antagonism continuum—with implications for ecological processes such as seed dispersal. However, patterns of resource use vary temporally, and textbook herbivores may switch foraging tactics to become more frugivorous in periods of greater fleshy fruit availability. In this study, we investigated how fleshy fruit consumption of a generalist herbivore—the gopher tortoise (Gopherus polyphemus)—shifts intra‐annually following seasonal precipitation and subsequently examined how this shift toward increased frugivory influences the suite of plant syndromes dispersed. We noted a clear intra‐annual shift toward a more frugivorous diet which coincided with seasonal precipitation and subsequently observed a marked shift in the plant syndromes dispersed with increasing frugivory. We found that as this generalist herbivore became more frugivorous, it dispersed a greater variety of plant syndromes at low levels of frugivory. However, when the gopher tortoise exhibited high levels of frugivory, the seed load was dominated by those exhibiting the endozoochory syndrome. This study illustrates a functional shift in a seed‐dispersing herbivore toward that of a classical frugivore, suggesting that temporal variation in foraging strategy and the temporal scale in which foraging habits and seed dispersal interactions are quantified have implications for the suite of plant syndromes species disperse. Furthermore, trade‐offs may exist that provide plants with the endozoochory syndrome with a competitive advantage over seeds with contrasting traits, such as the foliage is the fruit syndrome which is expected to experience greater dispersal by classical herbivores.
Diet of Andean Leaf‐Eared Mice (Phyllotis) Living at Extreme Elevations on Atacama Volcanoes: Insights From Metagenomics, DNA Metabarcoding, and Stable Isotopes
Authors: Quezada‐Romegialli Claudio , Quiroga‐Carmona Marcial , D'Elía Guillermo , Harrod Chris , Storz Jay F. 
Published: November 2024

ABSTRACTOn the flanks of > 6000 m Andean volcanoes that tower over the Atacama Desert, leaf‐eared mice (Phyllotis vaccarum) live at extreme elevations that surpass known vegetation limits. The diet of these mice in these barren, hyperarid environments has been the subject of much speculation. According to the arthropod fallout hypothesis, sustenance is provided by windblown insects that accumulate in snowdrifts (“aolian deposits”). Mice may also feed on saxicolous lichen or forms of cryptic vegetation that have yet to be discovered at such high elevations. We tested hypotheses about the diet of mice living at extreme elevations on Atacama volcanoes by combining metagenomic and DNA metabarcoding analyses of gut contents with stable isotope analyses of mouse tissues. Genomic analyses of contents of the gastrointestinal tract of a live‐captured mouse from the summit of Volcán Llullaillaco (6739 m) revealed an opportunistic but purely herbivorous diet, including lichens. Although we found no evidence of animal DNA in gut contents of the summit mouse, stable isotope data indicate that mice from elevations at or near vegetation limits (~5100 m) include a larger fraction of animal prey in their diet than mice from lower elevations. Some plant species detected in the gut contents of the summit mouse are known to exist at lower elevations at the base of the volcano and in the surrounding Altiplano, suggesting that they may occur at higher elevations beneath the snowpack or in other cryptic microhabitats.
Soil Physical Properties Affect Herbivory of Lampronadata cristata in a Cork Oak Forest
Authors: Shao Xinliang , Zhou Xinjuan , Wang Lin , Tan Ruxue , Lu Can , Zhang Qin , Xu Kedong 
Published: November 2024

ABSTRACTStudies have reported the important role of soil properties in regulating insect herbivory under controlled conditions or at relatively large scales. However, whether fine‐scale variation of soil properties affects insect herbivory under natural conditions in forests is still unclear. We selected a ca. 300 ha Quercus variabilis forest area where the leaf damage was mainly caused by Lampronadata cristata (Lepidoptera: Notodontidae) and set 200 10 × 10 m plots within the area. We examined insect herbivory (percent leaf area damaged) on Q. variabilis and correlated it to soil properties and tree characteristics. Insect herbivory decreased with soil sand percentage and bulk density and increased with DBH and tree height. Effects of soil sand percentage and bulk density on insect herbivory were partly mediated by DBH and tree height. Our results indicated that soil physical properties may have significant effects on insect herbivory by directly influencing insect herbivores that need to complete their life cycle in the soil, or by indirectly affecting insect herbivores through influencing DBH and tree height which reflects the total leaf biomass available to the insect herbivore. This study may help to understand the complex relationship between soil and plant–insect interactions in forest ecosystems.