bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of linear anionic surfactant (sodium dodecyl sulfate) dosage on nitrogen removal performance of an anammox reactor
Authors: Verma Shelly , Haq Ehkamul , Daverey Achlesh 
Published: February 2024

AbstractThe impact of sodium dodecyl sulfate (SDS, as model linear anionic surfactant) dosage on overall nitrogen removal performance of anammox reactor alongside its microbial population and sludge properties was investigated. In this study (day 136), an anmmox sequencing batch biofilm reactor was subjected to gradual dosage of SDS from 0 to 20 mg L−1. Intriguingly, results revealed that SDS at ≥7.5 mg L−1 prompted sludge disintegration, evidenced by increased protein and polysaccharide content in the effluent. Nevertheless, reactor's average total nitrogen removal efficiency slightly improved from 83.12% (0 mg L−1) to 86.3% (20 mg L−1). The 16S rRNA gene sequencing revealed that SDS dosing significantly suppressed the unwanted and unavoidable nitrite oxidizing bacteria (NOBs) in the reactor as the abundance of genus Nitrospira declined from 40.68% (day 1) to 19.15% (day 136). The abundance of anammox genus Candidatus Kuenenia significantly improved from 1.86% (day 1) to 40.02% (day 136) as a result of NOB suppression. This study revealed that low concentration of surfactants in wastewater does not affect the anammox bacteria in a biofilm reactor. Furthermore, adding low concentrations of SDS (≥7.5 to 20 mg L−1) to wastewater may effectively suppress notorious NOBs in biofilm‐based anammox systems.
Reverse Mapping of Coarse Grained Polyglutamine Conformations from PRIME20 Sampling
Authors: Kunze Thomas , Dreßler Christian , Lauer Christian , Paul Wolfgang , Sebastiani Daniel 
Published: February 2024

AbstractAn inverse coarse‐graining protocol is presented for generating and validating atomistic structures of large (bio‐) molecules from conformations obtained via a coarse‐grained sampling method. Specifically, the protocol is implemented and tested based on the (coarse‐grained) PRIME20 protein model (P20/SAMC), and the resulting all‐atom conformations are simulated using conventional biomolecular force fields. The phase space sampling at the coarse‐grained level is performed with a stochastical approximation Monte Carlo approach. The method is applied to a series of polypeptides, specifically dimers of polyglutamine with varying chain length in aqueous solution. The majority (>70 %) of the conformations obtained from the coarse‐grained peptide model can successfully be mapped back to atomistic structures that remain conformationally stable during 10 ns of molecular dynamics simulations. This work can be seen as the first step towards the overarching goal of improving our understanding of protein aggregation phenomena through simulation methods.
Understanding the Mechanism of Urea Oxidation from First‐Principles Calculations
Authors: Tatarchuk Stephen W. , Choueiri Rachelle M. , MacKay Alexander J. , Johnston Shayne J. , Cooper William M. , Snyder Kayla S. , Medvedev Jury J. , Klinkova Anna , Chen Leanne D. 
Published: February 2024

AbstractDeveloping electrocatalysts for urea oxidation reaction (UOR) works toward sustainably treating urea‐enriched water. Without a clear understanding of how UOR products form, advancing catalyst performance is currently hindered. This work examines the thermodynamics of UOR pathways to produce N2, NO2−, and NO3− on a (0001) β‐Ni(OH)2 surface using density functional theory with the computational hydrogen electrode model. Our calculations show support for two major experimental observations: (1) N2 favours an intramolecular mechanism, and (2) NO2−/NO3− are formed in a 1 : 1 ratio with OCN−. In addition, we found that selectivity between N2 and NO2−/NO3− on our model surface appears to be controlled by two key factors, the atom that binds the surface intermediates to the surface and how they are deprotonated. These UOR pathways were also examined with a Cu dopant, revealing that an experimentally observed increased N2 selectivity may originate from increasing the limiting potential required to form NO2−. This work builds towards developing a more complete atomic understanding of UOR at the surface of NiOxHy electrocatalysts.
Hydrogen Bonding and Molecular Geometry in Isolated Hydrates of 2‐Ethylthiazole Characterised by Microwave Spectroscopy
Authors: Cummings Charlotte N. , Walker Nicholas R. 
Published: February 2024

AbstractBroadband microwave spectra of the isolated 2‐ethylthiazole molecule, and complexes of 2‐ethylthiazole⋅⋅⋅H2O and 2‐ethylthiazole⋅⋅⋅(H2O)2 have been recorded by probing a gaseous sample containing low concentrations of 2‐ethylthiazole and water within a carrier gas undergoing supersonic expansion. The identified conformer of the isolated 2‐ethylthiazole molecule and the 2‐ethylthiazole sub‐unit within each of 2‐ethylthiazole⋅⋅⋅H2O and 2‐ethylthiazole⋅⋅⋅(H2O)2 have C1 symmetry. The angle that defines rotation of the ethyl group relative to the plane of the thiazole ring, ∠(S‐C2‐C6‐C7), is −98.6(10)° within the isolated 2‐ethylthiazole molecule. Analysis of molecular geometries and non‐covalent interactions reveals each hydrate complex contains a non‐linear primary, N⋅⋅⋅Hb‐O, hydrogen bond between an O−H of H2O and the nitrogen atom while the O atom of the water molecule(s) interacts weakly with the ethyl group. The ∠(Hb⋅⋅⋅N‐C2) parameter, which defines the position of the H2O molecule relative to the thiazole ring, is found to be significantly greater for 2‐ethylthiazole⋅⋅⋅H2O than for thiazole⋅⋅⋅H2O. The distance between the O atoms is determined to be 2.894(21) Å within the dihydrate complex which is shorter than observed within the isolated water dimer. The primary hydrogen bond within 2‐ethylthiazole⋅⋅⋅(H2O)2 is shorter and stronger than that in 2‐ethylthiazole⋅⋅⋅H2O as a result of cooperative hydrogen bonding effects.
Tuning Fluorescence and Singlet Oxygen Quantum Yields of Subporphyrazines by Axial Functionalization
Authors: Ben Ahmed Sophia , Pérez de Bustos Gema , Pina João , Torres Tomás , Rodríguez‐Morgade M. Salomé 
Published: February 2024

AbstractThe axial functionalization of Subporphyrazines (SubPzs) with unreported alkoxy groups, carboxy and carboperoxy rests, as well as sulfanyl, aryl and amino groups, forming B−O, B−S, B−C, and B−N bonds, respectively, has been investigated. The studied oxygen nucleophiles include aromatic and sterically demanding aliphatic alcohols, along with carboxylic acids and peracids. In general, direct substitution of the chloro‐SubPz by oxygen nucleophiles of diverse nature proceeds smoothly, with yields of the isolated alkoxy and carboxy‐substituted SubPzs ranging from 49 to 100 %. Conversely, direct substitution with sulphur, carbon and nitrogen nucleophiles do not afford the corresponding substituted SubPzs. In these cases, a stepwise procedure involving an axial triflate‐SubPz intermediate was employed, affording only the phenyl‐SubPz in 8 % yield. The major compound under these conditions was the unreported SubPz μ‐oxo dimer, presumably arising from substitution of the triflate‐SubPz by the in situ generated hydroxy‐SubPz. This result indicates a quite low reactivity of the TfO‐SubPz intermediate with carbon, sulphur and nitrogen nucleophiles. All SubPzs prepared in this work exhibited fluorescence at 510–515 nm with quantum yields ranging from 0.1 to 0.24. Additionally, all SubPzs generated singlet oxygen, with ΦΔ values ranging from 0.15 to 0.57, which show no apparent correlation with the axial substituents.
The effect of aging on hardness of heat cured denture base resin modified with recycled acrylic resin
Authors: AL‐Jmmal Amrah Y. , Mohammed Nada Z. , AL‐kateb Hala M. 
Published: February 2024

AbstractBackgroundThe second rule of the 4Rs concept (Reduce, Reuse, Recycle, and Recover) was applied in this study using recycled acrylic resin to improve the hardness and study the effect of aging on the hardness of heat cured denture base resins.MethodForty heat‐cured acrylic resin samples were prepared and divided into control and modified groups. The hardness was tested using a type D durometer hardness tester for evaluating the effect of the thermal aging process on the hardness in the control and modified groups. The samples were either subjected to thermal aging (the specimens thermo‐cycled 10 cycles per day between 55°C and 5°C with a 30‐s dwell time) or were not.ResultsThe mean difference in hardness between specimens with and without aging in the modified group increased with increasing concentrations of incorporated recycled acrylic resin. Independent samples t test revealed that the hardness values of modified groups with aging were significantly higher than in those without aging (p ≤ 0.05). ANOVA revealed that the modified group revealed a significant increase in hardness than that of the control group (p ≤ 0.05).ConclusionsRecycling and reuse of acrylic resins improved the hardness of denture base resins. The aging period significantly affected the hardness values of the control and modified groups.
Changes in oral home care and smoking habits during COVID‐19 pandemic: A cross‐sectional study
Authors: Atieh Momen A. , Aldhanhani Afrah , Shah Maanas , Tawse‐Smith Andrew , Alsabeeha Nabeel H. M. 
Published: February 2024

AbstractObjectivesThe coronavirus disease‐19 (COVID‐19) pandemic has caused disruption in the health behavior in many aspects of life. While hand hygiene was promoted as one of the precautionary measures to mitigate and contain COVID‐19, oral health and smoking might have received less attention in the media campaigns. The aim of this study was to examine health behavioral changes in terms of oral home care habits, smoking, and perception of dental care during the COVID‐19 pandemic.Material and MethodsAn online survey was designed to assess oral home care, smoking habits, and attitude toward dental services of participants aged 18 years and older. The data were collected between September and November 2021. The strength of association between changes in oral home care habits, smoking, and attitude toward invasive/long dental procedures and each variable was measured by χ2 analysis. Estimates of relative risk were also calculated for all variables. Predictors of avoiding dental procedures were estimated by a binary logistic regression.ResultsA total of 532 participants, based in the United Arab Emirates, took part in this online survey with a response rate of 88.7%. The age of the participants ranged between 18 and 67 with mean age of 34.9 ± 9.0 years. The majority of the participants have adopted changes in their routine oral home care habits, with 82.1% of them changing the toothbrush more frequently. Participants who changed their oral home care habits were more likely to have received sufficient information on the importance of maintaining oral health. Likewise, the changes in smoking habits were significantly associated with receiving information on the relationship between smoking and the severity of the COVID‐19 (p < 0.001).ConclusionsThe findings showed that positive behavior toward oral home care and smoking was noticed during the pandemic particularly when public receives sufficient and up‐to‐date information.
Factors influencing intraoperative and postoperative complication occurrence: A series of 1135 periodontal and implant‐related surgeries
Authors: Blyleven Gary M. , Johnson Thomas M. , Inouye Kimberly Ann , Stancoven Brian W. , Lincicum Adam R. 
Published: February 2024

AbstractObjectivesIn periodontology, it is widely recognized that evidence characterizing the incidence and effect of treatment complications is lacking. The objective of this study was to assess the influence of operator‐, procedure‐, patient‐, and site‐associated factors on intraoperative and postoperative complication occurrence.Material and MethodsA single investigator reviewed records of patients treated by eight periodontics residents from July 2018 through June 2022. For each procedure, the investigator recorded each intraoperative and postoperative complication or indicated that no complication had occurred. These outcomes were analyzed against a panel of explanatory covariates. In addition, the severity of each postoperative complication was assessed using a standardized grading system.ResultsA total of 1135 procedures were included in the analysis. Intraoperative and postoperative complications were identified in 2.8% and 15.2% of procedures, respectively. The most common intraoperative complications were Schneiderian membrane perforation (1.3%) and gingival flap perforation/tear (1%), and the most common postoperative complications were dentin hypersensitivity (2.6%), excessive pain (2.5%), and infection (2.2%). Subepithelial connective tissue graft (odds ratio [OR]: 3.2, 95% confidence interval [CI]: 1.6, 6.1; p < .001), guided bone regeneration (OR: 3.0, 95% CI: 1.4, 6.5; p = .004), and guided bone regeneration with implant placement (OR: 3.1, 95% CI: 1.3, 7.6; p = .011) were associated with higher odds of postoperative complication, whereas lateral sinus elevation (OR: 102.5, 95% CI: 12.3, 852.9; p < .001), transalveolar sinus elevation (OR: 22.4, 95% CI: 2.2, 224.5; p = .008), open flap debridement (OR: 36.4, 95% CI: 3.0, 440.7; p = .005), and surgically facilitated orthodontic therapy (OR: 20.5, 95% CI: 1.2, 358.4; p = .039) were associated with higher odds of intraoperative complication occurrence.ConclusionsConsistent with previous reports, procedure type appears to be the predominant factor driving complication occurrence. As analyses of treatment complications increase, individualized risk‐benefit assessments will become progressively meaningful for patients.
Genotype × environment interactions of organic winter naked barley for agronomic, disease, and grain quality traits
Authors: Kunze Karl H. , Meints Brigid , Massman Chris , Gutiérrez Lucia , Hayes Patrick M. , Smith Kevin P. , Sorrells Mark E. 
Published: February 2024

AbstractThe modeling of genotype × environment interactions (GEI) is important to understand how new crops perform in different environments and management systems. Naked barley (Hordeum vulgare L.) is a type of barley where the hull threshes freely from the grain and can be used for multiple end uses, including food, malt, and animal feed. We examined the performance of a winter naked barley trial grown in organic conditions across three regions and 3 years in northern latitude regions of the United States. We recorded yield, test weight, heading date, plant height, threshability, winter survival, barley stripe rust (Puccinia striiformis f. sp. hordei Westend), barley scald (Rhynchosporium commune Zaffarano, McDonald and Linde sp. nov), and spot blotch (Cochliobolus sativus, anamorph Bipolaris sorokiniana (S. Ito & Kurib.). Barley stripe rust, plant height, heading date, preharvest sprouting, and threshability had high heritability and low GEI. Grain yield, test weight, scald, and winter survival had high GEI and were analyzed using the additive main effect and multiplicative interaction (AMMI) model, genotype plus GEI biplot (GGE), and Finlay–Wilkinson (FW) stability analysis. The environmental patterns explained by the AMMI and GGE models indicated that selection for high GEI traits should occur within target environments and across multiple years within the target environments. Environmental groups were separated by Oregon as the first group and Wisconsin and New York as the second group.
Hydrogen Production through Distinctive C−C Cleavage during Acetic Acid Reforming at Low Temperature
Authors: Shen Yangbin , Yang Zeling , Tang Xuemei , Zhang Jiaming , Lv Guojun 
Published: February 2024

AbstractAcetic acid reforming is a green method for sustainable hydrogen production owing to its renewable source from biomass conversion. However, conventional acetic acid reforming would produce various byproducts, including CO, CH4 and so on. Here, we develop a distinctive method for selective hydrogen production from C−C directional cleavage during acetic acid reforming. Completely different from conventional acetic acid reforming process, acetic acid would react with water over organoruthenium catalyst during its C−C cleavage at low temperature, then produce methanol and formic acid (CH3COOH+H2O→CH3OH+HCOOH). Lastly, methanol and formic acid could further decompose into hydrogen and carbon dioxide over organoruthenium selectively. As a result, there is little CO and CH4 produced in the first step of C−C bond cleavage during acetic acid reforming at 100 °C. Hydrogen production rate is up to 26.8 molH2/(h−1*mol−1Ru) at 150 °C through a tandem catalysis. A mechanism for C−C cleavage of acetic acid is proposed based on intermediate product analysis and density functional theory (DFT) calculation. Firstly, the C−C single bond was transformed into C=C double bond by dropping one H atom to organoruthenium. Then the coming H2O molecule reacted with the C=C bond by an addition reaction, forming methanol and formic acid. This research not only proposes distinctive reaction pathway for hydrogen production from acetic acid reforming, but also provides some inspiration for selective C−C bond cleavage during ethanol reforming.
Plasmon‐Switched Kinetics for Formic Acid Dehydrogenation: Selective Adsorption Driven by Local Field and Hot Carriers
Authors: Zhu Jiannan , Dai Jiawei , Xu You , Liu Xiaoling , Chen Rong , Wang Zhengyun , Liu Hongfang , Li Guangfang 
Published: February 2024

AbstractUnderstanding illumination‐mediated kinetics is essential for catalyst design in plasmon catalysis. Here we prepare Pd‐based plasmonic catalysts with tunable electronic structures to reveal the underlying illumination‐enhanced kinetic mechanisms for formic acid (HCOOH) dehydrogenation. We demonstrate a kinetic switch from a competitive Langmuir‐Hinshelwood adsorption mode in dark to a non‐competitive type under irradiation triggered by local field and hot carriers. Specifically, the electromagnetic field induces a spatial‐temporal separation of dehydrogenation‐favorable configurations of reactant molecule HCOOH and HCOO− due to their natural different polarities. Meanwhile, the generated energetic carriers can serve as active sites for selective molecular adsorption. The hot electrons act as adsorption sites for HCOOH, while holes prefer to adsorb HCOO−. Such unique non‐competitive adsorption kinetics induced by plasmon effects serves as another typical characteristic of plasmonic catalysis that remarkably differs from thermocatalysis. This work unravels unique adsorption transformations and a kinetic switching driven by plasmon nonthermal effects.
Flexible and Ultra Low Weight Energy Harvesters Based on 2D Phosphorene or Black phosphorus (BP): Current and Futuristic Prospects
Authors: Kumar Avneesh , Kim Joo Hyun , Chang Dong Wook 
Published: February 2024

AbstractPhosphorene, or two‐dimensional (2D) black phosphorus, has recently emerged as a competitor of graphene as it offers several advantages, including a tunable band gap, higher on/off current ratio, piezoelectric nature, and biocompatibility. Researchers have succeeded in obtaining several forms of phosphorene, such as nanosheets, nanorods, nanoribbons, and quantum dots, with satisfactory yields. Nanostructures with various controlled properties have been fabricated in multiple devices for energy production. These phosphorene‐based devices are lightweight, flexible, and efficient, demonstrating great potential for energy‐harvesting applications in sensors and nanogenerators. While ongoing exploration and advancements continue for these lightweight energy harvesters, it is essential to review the current progress in order to develop a future roadmap for the potential use of these phosphorene‐based energy harvesters in space programs. They could be employed in applications such as wearable devices for astronauts, where ultralow weight is a vital component of any integrated device. This review also anticipates the growing significance of phosphorene in various emerging applications such as robots, information storage devices, and artificial intelligence.
Advanced Microwave Strategies Facilitate Structural Engineering for Efficient Electrocatalysis
Authors: Li Qingxiang , Fang Guangyu , Wu Zhiao , Guo Jiayue , You Yongfei , Jin Huanyu , Wan Jun 
Published: February 2024

AbstractIn the dynamic realm of energy conversion, the demand for efficient electrocatalysis has surged due to the urgent need to seamlessly integrate renewable energy. Traditional electrocatalyst preparation faces challenges like poor controllability, elevated costs, and stringent operational conditions. The introduction of microwave strategies represents a transformative shift, offering rapid response, high‐temperature energy, and superior controllability. Notably, non‐liquid‐phase advanced microwave technology holds promise for introducing novel models and discoveries compared to traditional liquid‐phase microwave methods. This review examines the nuanced applications of microwave technology in electrocatalyst structural engineering, emphasizing its pivotal role in the energy paradigm and addressing challenges in conventional methods. The ensuing discussion explores the profound impact of advanced microwave strategies on electrocatalyst structural engineering, highlighting discernible advantages in optimizing performance. Various applications of advanced microwave techniques in electrocatalysis are comprehensively discussed, providing a forward‐looking perspective on their untapped potential to propel transformative strides in renewable energy research. It provides a forward‐looking perspective, delving into the untapped potential of microwaves to propel transformative strides in renewable energy research.
Hybrid equalization scheme for a lithium‐ion battery pack based on a three‐winding transformer
Authors: Li Bin , Wang Xiaoshuai , Zou Xinlin , Zheng Zheng , Li Shaoling 
Published: February 2024

SummaryIn order to solve the problem of inconsistency between cells in lithium‐ion battery packs, a hybrid equalization topology based on a three‐winding transformer and a group adaptive interleaved control strategy are proposed. The scheme not only has two equalization types, pack to cell (P2C) and cell to pack (C2P), but also adaptively adjusts the equalization type according to the state of the battery pack, so that the equalization circuit always works in the best state and realizes the fast equalization of the battery pack. Through the analysis of speed, efficiency, and cost, it is concluded that the scheme has the characteristics of fast balancing speed, high balancing efficiency, and low cost. Then the experimental analysis was carried out under three working conditions of charging, shelving, and discharging to verify the feasibility of the novel scheme in practical applications.