bluuebunny/crossref_metadata_2025_split huggingface dataset:
Transmission network tariff volatility assessment under UPFC‐integrated system and N‐1 contingency condition
Authors: Khan Baseem , Mahela Om Prakash , Hussien Mohamed G. 
Published: December 2022

AbstractIn the restructured electricity markets, transmission usage, usage costs, and loss allocation are critical issues for recovering network embedded and maintenance costs from network users. However, because of the integration of the flexible alternating current transmission system (FACTS) and the occurrence of power system contingencies, this allocation is more complex and critical from the utility's perspective, as it may cause volatility in transmission network costs. In this work, the unified power flow controller (UPFC) is utilized to show the effect of its integration on the system cost and cost allocation. Further, contingency conditions are common in power systems. Therefore, for determining usage, usage cost, and loss allocation volatility under UPFC‐integrated system and N‐1 contingency conditions, this work utilized a power flow tracing‐based transmission usage allocation technique. Reliability factors are used to determine transmission line flows in the event of a failure. Furthermore, contingency line flows are employed to assess transmission tariff volatility in terms of risk premiums. The cost of transmission utilization is recovered using a modified MW‐mile technique. The devised approach was put to the test on a 6‐bus system and an IEEE 14‐bus system.
Storing the future of energy: Navigating energy storage policy to promote clean energy generation
Authors: Donnelly Kevin B. 
Published: December 2022

AbstractThe United States has experienced heightened interest in clean energy sources, with many states implementing renewable technologies for energy generation. These efforts are critical for moving states and the nation toward decarbonization and decreased emissions within the transportation and power industries. A challenge with renewable sources (particularly solar and wind) is the inherent variability of energy generation due to climate and geographic influences. Consequently, there is increased interest in addressing energy storage technologies to better capitalize on excess power from high‐production periods for use in times of low generation. Energy storage comes in many different forms with varying duration. Several forms of energy storage are explored in this report to demonstrate the variety of technology options. Following research of the current state of energy storage policy, this work proposes three areas of potential policy improvements for industry: (1) implementation of a policy framework for states to produce ambitious energy storage procurement metrics; (2) amending of the federal investment tax credit for energy storage technologies to be duration‐based; and (3) incentivization of sustainable battery practices. It is imperative for state legislatures to create informed energy storage goals alongside current renewable energy metrics. Amending the modern federal investment tax credit system to include duration‐based incentivization will encourage the deployment of long‐duration technologies to combat variation in electricity generation over the course of seasons. Finally, for the continued deployment of batteries, sustainable practices must be implemented to mitigate material and environmental challenges posed by them, including recycling practices and alternative chemistry utilization.
In‐Plane damage of partition walls with various boundaries during earthquakes
Authors: Huang Jiantao , Kurata Masahiro , Kawamata Yohsuke , Kanao Iori , Qi Liangjie , Takaoka Masashi 
Published: December 2022

AbstractCold‐formed steel‐framed gypsum partition walls (hereinafter referred to as partition walls) sustain the seismic damage induced by small story drifts. The impacts on the functional deterioration and monetary loss of buildings are enhanced in earthquake events where structural damages are limited. Although the boundaries of partition walls vary by location in a building structure, the existing studies assume a typical partition wall surrounded by a frame consisting of columns and girders. In particular, the vertical boundary members vary from a column, stud column, and wall panel. Our present work investigates the influence of the boundaries on seismic damage and fragility assessment of partition walls using an experimental dataset of cold‐formed steel‐framed gypsum partition walls with various boundaries obtained at an E‐Defense shake table on a four‐story steel frame. A damage mechanism model considering the deformation and rigid body motion of the partition walls and boundaries suitably explains the observed damage variations and underlying mechanisms. This study also presents the non‐negligible impact of boundaries on the fragility and expected repair time and cost model of the partition walls. The presented results are critical in providing references for the layout of partition walls, damage predictions, construction improvements, and repair strategy.
Metal‐free spent disposable papercup‐derived porous carbon as air‐breathing electrode for rechargeable lithium‐air battery
Authors: Sankar Devi Vaithiyanathan , Elumalai Perumal 
Published: December 2022

AbstractMesoporous activated carbon was generated from the spent disposable papercups and explored as an air‐breathing electrode for rechargeable Li‐air battery. The carbon was synthesized through chemical activation using KOH at different temperatures 400°C, 600°C, and 800°C. The crystal structure and mesoporous nature of the activated carbon were characterized by X‐ray diffraction (XRD), Raman spectroscopy, Fourier transform infrared spectroscopy (FT‐IR), scanning electron microscope (SEM) techniques, and the elemental composition was analyzed by X‐ray photoelectron spectroscopy (XPS). The activated carbon obtained at 800°C had the surface area of 752 m2 g−1. The oxygen reduction reaction/oxygen evolution reaction (ORR/OER) kinetics conducted in rotating ring disk electrode (RRDE) under Ar and O2 atmosphere with 0.1 M KOH confirmed that the carbon electrode obtained at 800°C achieved inherent catalyst activity. The high surface area, effective O2 adsorption and the more active sites provided on the surface of the C800 electrode lead to high ORR and OER catalytic activity. A CR‐2032 coin cell was fabricated to demonstrate Li‐air battery using the C800 electrocatalyst as an air‐breathing electrode that showed stable OCV and the high discharge capacity of 1035 mAh g−1 at a current density of 50 Ag−1. The fabricated cell was applied for practical implementation by glowing 2.8 V commercial LED bulb for about 18 hours continuously.
Systematic evaluation of head motion on resting‐state functional connectivity MRI in the neonate
Authors: Kim Jung‐Hoon , De Asis‐Cruz Josepheen , Kapse Kushal , Limperopoulos Catherine 
Published: December 2022

AbstractReliability and robustness of resting state functional connectivity MRI (rs‐fcMRI) relies, in part, on minimizing the influence of head motion on measured brain signals. The confounding effects of head motion on functional connectivity have been extensively studied in adults, but its impact on newborn brain connectivity remains unexplored. Here, using a large newborn data set consisting of 159 rs‐fcMRI scans acquired in the Developing Brain Institute at Children's National Hospital and 416 scans from The Developing Human Connectome Project (dHCP), we systematically investigated associations between head motion and rs‐fcMRI. Head motion during the scan significantly affected connectivity at sensory‐related networks and default mode networks, and at the whole brain scale; the direction of motion effects varied across the whole brain. Comparing high‐ versus low‐head motion groups suggested that head motion can impact connectivity estimates across the whole brain. Censoring of high‐motion volumes using frame‐wise displacement significantly reduced the confounding effects of head motion on neonatal rs‐fcMRI. Lastly, in the dHCP data set, we demonstrated similar persistent associations between head motion and network connectivity despite implementing a standard denoising strategy. Collectively, our results highlight the importance of using rigorous head motion correction in preprocessing neonatal rs‐fcMRI to yield reliable estimates of brain activity.
Application of machine learning methods in predicting schizophrenia and bipolar disorders: A systematic review
Authors: Montazeri Mahdieh , Montazeri Mitra , Bahaadinbeigy Kambiz , Montazeri Mohadeseh , Afraz Ali 
Published: December 2022

AbstractBackground and AimSchizophrenia and bipolar disorder (BD) are critical and high‐risk inherited mental disorders with debilitating symptoms. Worldwide, 3% of the population suffers from these disorders. The mortality rate of these patients is higher compared to other people. Current procedures cannot effectively diagnose these disorders because it takes an average of 10 years from the onset of the first symptoms to the definitive diagnosis of the disease. Machine learning (ML) techniques are used to meet this need. This study aimed to summarize information on the use of ML techniques for predicting schizophrenia and BD to help early and timely diagnosis of the disease.MethodsA systematic literature search included articles published until January 19, 2020 in 3 databases. Two reviewers independently assessed original papers to determine eligibility for inclusion in this review. PRISMA guidelines were followed to conduct the study, and the Prediction Model Risk of Bias Assessment Tool (PROBAST) to assess included papers.ResultsIn this review, 1243 papers were retrieved through database searches, of which 15 papers were included based on full‐text assessment. ML techniques were used to predict schizophrenia and BDs. The main algorithms applied were support vector machine (SVM) (10 studies), random forests (RF) (5 studies), and gradient boosting (GB) (3 studies). Input and output characteristics were very diverse and have been kept to enable future research. RFs algorithms demonstrated significantly higher accuracy and sensitivity than SVM and GB. GB demonstrated significantly higher specificity than SVM and RF. We found no significant difference between RF and SVM in terms of specificity.ConclusionML can precisely predict results and assist in making clinical decisions‐concerning schizophrenia and BD. RF often performed better than other algorithms in supervised learning tasks. This study identified gaps in the literature and opportunities for future psychological ML research.
Corporate social responsibility disclosure on Twitter: Signalling or greenwashing? Evidence from the UK
Authors: Amin Marian H. , Ali Heba , Mohamed Ehab K. A. 
Published: December 2022

AbstractThis study aims at exploring and investigating whether disclosure of corporate social responsibility (CSR) on Twitter signals true CSR performance or merely is a greenwashing tool to conceal and compensate for inferior CSR performance. Based on a sample of 167,908 tweets posted by the constituents of the FTSE 350 Index, topic modelling—a natural language processing technique based on unsupervised learning—is utilized to identify CSR disclosure on social media. Our empirical evidence based on several regression models shows association between firms' CSR performance and disclosure, which supports the signalling story, and hence, casts doubt on the greenwashing behaviour among UK firms on social media. Our findings suggest several implications for researchers, shareholders, and practitioners as the relation between CSR disclosure on influential, widely reached platforms such as social media and CSR performance carries important indications about the credibility of the content of such disclosure, the extent to which it reflects actual CSR performance, and hence its usefulness for all stakeholders interested in CSR. The true motive behind CSR disclosures can greatly influence how stakeholders perceive such information and the extent to which they can rely on it for decision making purposes.
Molecular adsorption on coinage metal subnanoclusters: ADFT+D3investigation
Authors: Felix João P. C. S. , Batista Krys E. A. , Morais Wesley O. , Nagurniak Glaucio R. , Orenha Renato P. , Rêgo Celso R. C. , Guedes‐Sobrinho Diego , Parreira Renato L. T. , Ferrer Mateus M. , Piotrowski Maurício J. 
Published: December 2022

AbstractGold and silver subnanoclusters with few atoms are prominent candidates for catalysis‐related applications, primarily because of the large fraction of lower‐coordinated atoms exposed and ready to interact with external chemical species. However, an in‐depth energetic analysis is necessary to characterize the relevant terms within the molecular adsorption process that can frame the interactions within the Sabatier principle. Herein, we investigate the interaction between Agnand Aunsubnanoclusters (clu,n = 2–7) and N2, NO, CO, and O2molecules, using scalar‐relativistic density functional theory calculations within van der Waals D3 corrections. The onefold top site is preferred for all chemisorption cases, with a predominance of linear (≈180°) and bent (≈120°) molecular geometries. A larger magnitude of adsorption energy is correlated with smaller distances between molecules and clusters and with the weakening of the adsorbates bond strength represented by the increase of the equilibrium distances and decrease of molecular stretching frequencies. From the energetic decomposition, the interaction energy term was established as an excellent descriptor to classify subnanoclusters in the adsorption/desorption process concomitant with the Sabatier principle. The limiting cases: (i) weak molecular adsorption on the subnanoclusters, which may compromise the reaction activation, where an interaction energy magnitude close to 0 eV is observed (e.g., physisorption in N2/Ag6); and (ii) strong molecular interactions with the subnanoclusters, given the interaction energy magnitude is larger than at least one of the individual fragment binding energies (e.g., strong chemisorption in CO/Au4and NO/Au4), conferring a decrease in the desorption rate and an increase in the possible poisoning rate. However, the intermediate cases are promising by involving interaction energy magnitudes between zero and fragment binding energies. Following the molecular closed‐shell (open‐shell) electronic configuration, we find a predominant electrostatic (covalent) nature of the physical interactions for N2⋯clu and CO ⋯clu (O2⋯clu and NO⋯clu), except in the physisorption case (N2/Ag6) where dispersive interaction is dominant. Our results clarify questions about the molecular adsorption on subnanoclusters as a relevant mechanistic step present in nanocatalytic reactions.
Polarized Raman spectroscopy reveals unaligned orientation in pearls
Authors: Gao Jing , Zhang Jinli , Wu Wanghua , Yen Chien‐Kuo , Su Wen 
Published: December 2022

AbstractPolarized Raman spectroscopy is a useful technique in studying orientation of molecular vibrations of crystals, which, however, has been applied insufficiently in crystallography, mineralogy, or geology. This present study is devoted to measure the transversal orientation of high‐quality cultivated pearls using polarized Raman spectroscopy. The pearls were cultivated by Pinctada fucata in Japan, consisting of aragonite dominantly. On the pearl surface, the aragonite micro‐crystals show irregularly hexagonal and pentagonal shapes, orienting their c axes towards the pearl surface. A number of aragonite micro‐crystals makes up a lamina with a noncircular contour, and a batch of laminae stacks up with a decreasing area from bottom to top to form a target pattern. So there is an abundant of target patterns spreading over the pearl surface. Using a marker on the pearl surface as a reference, angular variation of aragonite is quantifiable by measuring mode intensities of aragonite and depolarization ratio. Polarized Raman images are collected on the pearl surface, which show spatial differences in orientation of aragonite micro‐crystals on the mesoscopic scale. This transversal heterogeneity exists not only between different laminae but also between aragonite micro‐crystals on the same lamina. We suggest that the development of the stress around the aragonite micro‐grains lead to the angular variations of aragonite. The orientation of biominerals has been studied using transmission electron microscope (TEM) and electron back‐scattered diffraction (EBSD). The present study indicates another sensitive technique of polarized Raman spectroscopy to evaluate molecular orientation in biominerals.
Assessment of antimicrobial activity of melittin encapsulated in bicontinuous microemulsions prepared using renewable oils
Authors: Oehler Madison A. , Hayes Douglas G. , D'Souza Doris H. , Senanayake Manjula , Gurumoorthy Viswanathan , Pingali Sai Venkatesh , O'Neill Hugh M. , Bras Wim , Urban Volker S. 
Published: December 2022

AbstractThe objective of this study is to demonstrate that melittin, a well‐studied antimicrobial peptide (AMP), can be solubilized in an active form in bicontinuous microemulsions (BMEs) that employ biocompatible oils. The systems investigated consisted of Winsor‐III and ‐IV BME phases composed of Water/Aerosol‐OT (AOT)/Polysorbate 85/isopropyl myristate and a Winsor‐IV BME employing Polysorbate 80 and limonene. We found that melittin resided in an α‐helix‐rich configuration and was in an apolar environment for the AOT/Polysorbate 85 Winsor‐III system, suggesting that melittin interacted with the surfactant monolayer and was in an active conformation. An apolar environment was also detected for melittin in the two Winsor‐IV systems, but to a lesser extent than the Winsor‐III system. Small‐angle X‐ray scattering analysis indicated that melittin at a concentration of 1.0 g/Laq in the aqueous subphase of the Winsor‐IV systems led to the greatest impact on the BME structure (e.g., decrease of quasi‐periodic repeat distance and correlation length and induction of interfacial fluidity). The antimicrobial activity of the Polysorbate 80 Winsor‐IV system was evaluated against several bacteria prominent in chronic wounds and surgical site infections (SSIs). Melittin‐free BMEs inhibited the growth of all tested bacteria due to its oil, limonene, while the inclusion of 1.0 g/Laq of melittin in the BMEs enhanced the activity against several bacteria. A further increase of melittin concentration in the BMEs had no further enhancement. These results demonstrate the potential utility of BMEs as a delivery platform for AMPs and other hydrophilic and lipophilic drugs to inhibit antibiotic‐resistant microorganisms in chronic wounds and SSIs.
Alterations of selenium level and speciation during milling and cooking in different wheat cultivars
Authors: Xu Sinan , Wang Han , Wang Yanan , Zhou Xianghan , Yao Yaya , Zhang Lijing , Li Huijing , Pei Jiawei 
Published: December 2022

AbstractBACKGROUNDSelenium (Se) deficiency is a recognized problem that threatens the health of people worldwide, and wheat is grown worldwide and is one of the major sources of dietary Se. Since there are few studies that have investigated the changes in Se content and speciation of different varieties of Se‐enriched wheat from primary to deep processing, we studied four naturally Se‐enriched kinds of wheat and two Se‐fertilized kinds of wheat.RESULTSGlutenin‑ and albumin‐bound Se accounted for the highest proportion of protein‐bound Se in refined wheat flour (7.29 ± 0.19 to 10.82 ± 0.50% and 6.16 ± 0.34 to 8.45 ± 0.07%); water‐soluble polysaccharide‐bound Se accounted for the highest proportion of polysaccharide‐bound Se in refined wheat flour (12.02 ± 0.54 to 24.62 ± 1.87%). Coarse bran Se content was significantly higher than refined wheat flour (137.94 ± 7.80 to 174.55 ± 5.09% for unpeeled wheat, 147.27 ± 10.96 to 187.72 ± 17.70% for peeled wheat). The peeling and processing of wheat into flour had different effects on Se the content and speciation dependent on the particular wheat variety. Whole wheat flour enabled better retention of selenomethionine (101.64 ± 2.32 to 138.41 ± 2.84% for unpeeled wheat, 158.59 ± 13.72 to 250.20 ± 4.94% for peeled wheat). The cooking process had no significant effect on Se content, but Se species were possibly interconverted.CONCLUSIONThe organic Se content of different varieties of Se‐enriched wheat was different, but the milling and cooking process retained the total Se and Se speciation better, which could be used for daily Se supplementation for Se‐deficient people. © 2022 Society of Chemical Industry.
Atmospheric chemistry of methoxyflurane: Reaction with Cl atoms and further degradation
Authors: Hynniewta Shemphang , Chandra Asit K. 
Published: December 2022

AbstractA dual‐level direct dynamics technique is used to explore the kinetic properties of the reaction of Cl atoms with methoxyflurane (CH3OCF2CHCl2). The energy profiles of two reaction channels of the two conformers are refined with the interpolated single‐point energies (ISPE) method at the CCSD(T)/M06‐2X level. The canonical variational transition state theory (CVT) with a small‐curvature tunneling (SCT) correction is used to assess the rate coefficients over a wide temperature range (250–500 K) in order to get accurate results. At a temperature of 296 K, the calculated CVT/SCT rate coefficient kCl = 2.71 × 10−13 cm3 molecule−1 s−1 is found to be in reasonably good agreement with the experimental result. Our calculations demonstrate that CH3OCF2CHCl2 + Cl → CH2OCF2CHCl2 + HCl (R1) reaction is the key pathway and a prominent conduit for CH3OCF2CHCl2 degradation in the troposphere. The atmospheric loss of C•H2OCF2CHCl2 and CH3OCF2C•Cl2 radicals are discussed. The rate coefficient value of the oxidation of the primary product HC(O)OCF2CHCl2 with the Cl atoms is 1.8 × 10−14 cm3 molecule−1 s−1, and for the first time, the rate coefficient of HC(O)OCF2CHCl2 + OH reaction has also been reported here.
Solvent effect on the photolysis of 5‐fluorouracil: A kinetic study
Authors: Khurshid Adeela , Ahmad Iqbal , Khan Nimra , Usmani Muneeba , Anwar Zubair 
Published: December 2022

AbstractA photodegradation study of 5‐fluorouracil (5‐FU) has been carried out in the water (pH 7.0) and organic solvents (chloroform, ethyl acetate, acetone, 1‐butanol, 1‐propanol, ethanol, methanol, and acetonitrile) using developed and validated high‐performance liquid chromatography (HPLC) method. The test method was found to be simple, accurate (% recovery, 100.25%–101.08%), precise (%RSD < 2.00), and sensitive. The apparent first‐order rate constants are in the range of 0.85 (chloroform) to 4.25 × 10−4 min−1 (water). The values obtained for kobs were found to be linear as a function of the dielectric constant indicating the involvement of the dipolar intermediate in the reaction. The increase in the rate of degradation of this intermediate is enhanced by the polarity of the medium. Rates of photolysis for 5‐FU show a linear relationship with the solvent acceptor number (AN) which indicates the degree of solute–solvent interaction. The values of kobs were found to be linear to the inverse of the viscosity of the medium due to the diffusion‐controlled process.