bluuebunny/crossref_metadata_2025 huggingface dataset:
Coal-straw co-digestion-induced biogenic methane production: perspectives on microbial communities and associated metabolic pathways
Authors: Khan Sohail , Deng Ze , Wang Bobo , Yu Zhisheng
Published: November 2024

This study assessed the impacts of wheat straw as a cosubstrate on coal biocoverion into methane and the associated mechanism within methane metabolic pathways. Co-digestion of coal with varying wheat straw concentrations resulted in a remarkable (1246.05%) increase in methane yield compared to that of the control (CK). Moreover, microbial analysis revealed a uniform distribution of Methanosarcinaceae (51.14%) and Methanobacteriaceae (39.90%) in the co-digestion of coal and wheat straw (CWS1) at a ratio of 3:1 (w/w) compared to other treatments such as coal and wheat straw (CWS2) at a ratio of 3:0.5. In addition, Hungatieclostridiaceae and Rhodobacteriaceae were abundant in both co-digesters, whereas the bacterial communities in the CK group were significantly different and more abundant than those in the Peptostreptococcaceae and Enterobacteriaceae groups. The key enzymes related to methanogenic metabolic pathways, including EC: 1.2.99.5 and EC: 2.1.1.86 (facilitating the conversion of CO2 into methane), and EC:1.12.98.1 exhibited significant abundance within CWS1. Aromatic compounds such as 4-(2-chloroanilino)-4-oxobutanoic acid and phthalic acid were substantially more abundant in CWS1 and CWS2 than in CK, indicating the increased bioavailability of coal to microbial activities. This novel approach demonstrates that wheat straw co-digestion with coal during anaerobic digestion modulates microbial communities and their metabolic pathways to enhance methane production from complex substrates such as coal.
Imprinted habitat selection varies across dispersal phases in a raptor species
Authors: Orgeret Florian , Kormann Urs G. , Catitti Benedetta , Witczak Stephanie , van Bergen Valentijn S. , Scherler Patrick , Grüebler Martin U.
Published: November 2024

Natal Habitat Preference Induction (NHPI) plays a significant role in shaping settlement decisions in dispersive animals. Despite its importance, limited research has explored how NHPI varies during natal dispersal phases and across different types of natal habitats. In this study, we examined NHPI in 77 GPS-tagged juvenile red kites (Milvus milvus) originating from different natal habitats along an elevational gradient in Switzerland. We applied individual-based step selection analysis to investigate habitat selection from independence to settlement. We found that during the prospecting phase, individuals predominantly selected habitats similar to their natal environments. However, this pattern changed in the settlement phase: individuals fledged from habitats at higher elevations or closer to urban areas mostly avoided similar habitats (negative NHPI), while those from areas with more farmlands or pastures (combined with forests) showed a preference for similar habitats (positive NHPI). Moreover, the magnitude and individual variation in NHPI differed depending on the natal habitat types from which individuals originated. These findings highlight that strength, direction, and individual variation in NHPI differ between natal habitat types and dispersal phases. Natal habitats therefore can have pervasive legacy effects on subsequent habitat selection, likely affecting population and range dynamics.
Prevalence of molecular markers of sulfadoxine-pyrimethamine resistance in Plasmodium falciparum isolates from West Africa during 2012–2022
Authors: Zhou Ruimin , Li Suhua , Ji Penghui , Ruan Shucheng , Liu Ying , Yang Chengyun , Qian Dan , He Zhiquan , Wang Dan , Lu Deling , Zhang Hongwei , Deng Yan
Published: November 2024

Sulfadoxine-pyrimethamine (SP) is a key drug recommended by the World Health Organization for the chemoprevention of malaria. However, the strategy is affected by the parasite resistance to SP. This study evaluated Plasmodium falciparum dihydrofolate reductase (Pfdhfr) and dihydropteroate synthase (Pfdhps) genes, associated with SP resistance, from 508 P. falciparum isolates imported from West African countries to Henan Province, China, during 2012–2022. High mutant prevalence of the genes Pfdhfr (94.7%) and Pfdhps (96.8%) was observed. The mutants Pfdhfr N51I, C59R, S108N, and Pfdhps A437G were at high frequency in all countries analyzed. The overall prevalence of the mutant Pfdhps K540E was low (3.4%), but with a high frequency in Liberia (24.3%). The frequency of mutants Pfdhps I431V, A581G, and A613S was 11.7%, 9.8%, and 16.2%, respectively, all of which had the highest mutant prevalence in Nigeria. The mutant Pfdhps A581G and A613S were identified in the absence of K540E. The partially resistant haplotype (I51R59N108 - G437) was the most common (72.6%), and the fully resistant haplotype (I51R59N108 - G437E540) had a low prevalence of 3.4% and mainly occurred in Liberia. No super resistant haplotype was identified. The mutant Pfdhps I431V and the octuple mutant haplotype I51R59N108 - V431A436G437G581S613 deserve more attention. In areas of high SP resistance, the intervention still reduces low birthweight and maternal anaemia. SP should continue to be used in areas of high SP resistance until more effective alternatives for malaria chemoprevention are found. It is important to continuously monitor the molecular markers associated with SP resistance to better implement intermittent preventive treatment policies in pregnancy (IPTp) and infants (IPTi).
A supervised machine learning model to select a cost-effective directional drilling tool
Authors: Nour Muhammad , Elsayed Said K. , Mahmoud Omar
Published: November 2024

With the increased directional drilling activities in the oil and gas industry, combined with the digital revolution amongst all industry aspects, the need became high to optimize all planning and operational drilling activities. One important step in planning a directional well is to select a directional tool that can deliver the well in a cost-effective manner. Rotary steerable systems (RSS) and positive displacement mud motors (PDM) are the two widely used tools, each with distinct advantages: RSS excels in hole cleaning, sticking avoidance and hole quality in general, while PDM offers versatility and lower operating costs. This paper presents a series of machine learning (ML) models to automate the selection of the optimal directional tool based on offset well data. By processing lithology, directional, drilling performance, tripping and casing running data, the model predicts section time and cost for upcoming wells. Historical data from offset wells were split into training and testing sets and different ML algorithms were tested to choose the most accurate one. The XGBoost algorithm provided the most accurate predictions during testing, outperforming other algorithms. The beauty of the model is that it successfully accounted for variations in formation thicknesses and drilling environment and adjusts tool recommendations accordingly. Results show that no universal rule favors either RSS or PDM; rather, tool selection is highly dependent on well-specific factors. This data-driven approach reduces human bias, enhances decision-making, and could significantly lower field development costs, particularly in aggressive drilling campaigns.
Achieving sustainable performance: synergistic effects of nano-silica and recycled expanded polystyrene in lightweight structural concrete
Authors: Ahmed Sabry A. , Ebrahem Esraa , El-Feky M. S.
Published: November 2024

Lightweight concrete, particularly polystyrene concrete, has been extensively utilized in civil engineering for decades. The incorporation of waste expanded polystyrene (EPS) as a filler material in the production of lightweight concrete presents significant advantages from a circular economy perspective. Prior research indicates that increasing the proportion of lightweight aggregates, such as EPS, typically results in reductions in strength and bulk density. The utilization of substantial amounts of EPS waste in the formulation of structural polystyrene concrete is crucial for advancing sustainable construction practices. This study investigates the effects of varying nano-silica content on the bulk density, compressive strength, flexural strength, splitting tensile strength, and water penetration depth of structural polystyrene concrete. Concrete specimens were prepared by substituting 25%, 50%, 75%, and 100% of sand with EPS waste, while evaluating nano-silica contents of 0.75%, 1%, and 1.25%. The findings reveal that increasing the volume fraction of EPS corresponds to a decrease in the concrete’s bulk density. This research provides critical insights into optimizing structural lightweight concrete, thereby promoting advancements in sustainable construction applications.
Pinus koraiensis essential oil enhances glucose uptake and proliferation in SH-SY5Y neuroblastoma cells
Authors: Kim Hyungkuen , Lee Hwan Myung , Kim Sung-Jo
Published: November 2024

Aromatherapy using essential oils (EOs) is well known for its beneficial effects on mental health and neuroprotection. However, the significant molecular mechanisms have not yet been identified. Recent studies have identified a decrease in glucose uptake as a common feature across various neurodegenerative diseases (NDDs), leading to mitochondrial dysfunction and excessive autophagy. This suggests that glucose may serve not only as an energy source but also as a therapeutic target for NDDs. Using SH-SY5Y neuroblast-like cells and the glucose uptake inhibitor BAY-876, we demonstrated that glucose depletion promoted autophagy. To discover the potential therapeutics that modulate glucose metabolism, we obtained EO from Pinus koraiensis Siebold & Zucc. (PKSZ) using steam distillation. PKSZ-EO upregulated mRNA expression of SLC2A2, SLC2A3, and SLC2A4, leading to increased glucose uptake in SH-SY5Y cells. Furthermore, PKSZ-EO protected SH-SY5Y cells from BAY-876-induced mitochondrial dysfunction, cytostasis, autophagy, and inflammation. Using gas chromatography-mass spectrometry, we confirmed the high levels of α-pinene, an inducer of GLUT4 expression, in PKSZ-EO. These results suggest that PKSZ-EO exerts a protective effect against glucose depletion stress, highlighting its potential as a therapeutic agent for NDDs.
Complexity and weak integration promote the diversity of reef fish oral jaws
Authors: Burns M. D. , Satterfield D. R. , Peoples N. , Chan H. , Barley A. J. , Yuan M. L. , Roberts-Hugghis A. S. , Russell K. T. , Hess M. , Williamson S. L. , Corn K. A. , Mihalitsis M. , Wainwright D. K. , Wainwright P. C.
Published: November 2024

Major trade-offs often manifest as axes of diversity in organismal functional systems. Overarching trade-offs may result in high trait integration and restrict the trajectory of diversification to be along a single axis. Here, we explore the diversification of the feeding mechanism in coral reef fishes to establish the role of trade-offs and complexity in a spectacular ecological radiation. We show that the primary axis of variation in the measured musculo-skeletal traits is aligned with a trade-off between mobility and force transmission, spanning species that capture prey with suction and those that bite attached prey. We found weak or no covariation between about half the traits, reflecting deviations from the trade-off axis. The dramatic trophic range found among reef fishes occurs along the primary trade-off axis, with numerous departures that use a mosaic of trait combinations to adapt the feeding mechanism to diverse challenges. We suggest that morphological evolution both along and independent of a major axis of variation is a widespread mechanism of diversification in complex systems where a global trade-off shapes major patterns of diversity. Significant additional diversity emerges as systems use weak integration and complexity to assemble functional units with many trait combinations that meet varying ecological demands.
Identifying T-cell clubs by embracing the local harmony between TCR and gene expressions
Authors: Zou Yiping , Luo Jiaqi , Chen Lingxi , Wang Xueying , Liu Wei , Wang Ruo Han , Li Shuai Cheng
Published: November 2024

T cell receptors (TCR) and gene expression provide two complementary and essential aspects in T cell understanding, yet their diversity presents challenges in integrative analysis. We introduce TCRclub, a novel method integrating single-cell RNA sequencing data and single-cell TCR sequencing data using local harmony to identify functionally similar T cell groups, termed ‘clubs’. We applied TCRclub to 298,106 T cells across seven datasets encompassing various diseases. First, TCRclub outperforms the state-of-the-art methods in clustering T cells on a dataset with over 400 verified peptide-major histocompatibility complex categories. Second, TCRclub reveals a transition from activated to exhausted T cells in cholangiocarcinoma patients. Third, TCRclub discovered the pathways that could intervene in response to anti-PD-1 therapy for patients with basal cell carcinoma by analyzing the pre-treatment and post-treatment samples. Furthermore, TCRclub unveiled different T-cell responses and gene patterns at different severity levels in patients with COVID-19. Hence, TCRclub aids in developing more effective immunotherapeutic strategies for cancer and infectious diseases.
Rapid detection of Hg2+ in an ON-OFF-ON process using N doped carbon dots
Authors: Dutta Ananya , Gogoi Sonit Kumar
Published: November 2024

Photographic imaging of the detection kit and the filter paper strip under white light and UV 365 nm light.
Catalytically transforming legacy phthalate esters from plastic waste into benzoic acid and benzoate plasticizers
Authors: Windels Simon , De Vos Dirk E.
Published: November 2024

Upcycling of plastic-waste derived phthalate plasticizers into benzoic acid via a one-pot hydrolysis–decarboxylation process using Cu2O and H-beta 75 in water.
CO insertion enabled γ-C(sp3)–H heteroarylative carbonylation of tertiary alcohols via heteroaryl migration
Authors: Qi Xin , Wang Yuanrui , Wu Xiao-Feng
Published: November 2024

A carbonylative γ-C(sp3)–H functionalization of alcohols via migration of heteroaryl groups to produce 1,4-diketones has been developed.
Quantum effects in CH activation with [Cu2O2]2+ complexes
Authors: Bac Selin , Mallikarjun Sharada Shaama
Published: November 2024

Examining the importance of tunneling in the oxo-insertion and radical recombination mechanisms of CH hydroxylation with dicopper-dioxo complexes.
Nitrogen-containing organic aerosols and highly oxidized molecules produced by reaction of ozone with floor cleaning detergent
Authors: Xu Jinli , Pan Tianle , Feng Tingting , Wang Yingkun , Chen Wei , Hu Weiwei , Gligorovski Sasho
Published: November 2024

Cleaning detergents are a source of numerous volatile organic compounds (VOCs) which are highly reactive towards ozone leading to the formation of secondary organic aerosols (SOA) in indoor environments.
Selective glycerol to lactic acid conversion via a tandem effect between platinum and metal oxides with abundant acid groups
Authors: Luo Hui , Xu Mianle , Liu Sihang , Tarantino Giulia , Ye Hanzhi , Yadegari Hossein , Li Alain Y. , Hammond Ceri , Kastlunger Georg , Stephens Ifan E. L. , Titirici Maria-Magdalena
Published: November 2024

A tandem Pt/C-γ-Al2O3 multicomponent catalyst system to improve glycerol-to-lactic acid selectivity through combined electrochemical and chemical reaction pathway.
Concluding remarks: Faraday Discussion on data-driven discovery in the chemical sciences
Authors: Cooper Andrew I.
Published: November 2024

Some brief introductory comments on the history of this field are provided, along with some personal views on the discussion topics covered, concluding with three future challenges for this area.
Investigation of the motif activity of transcription regulators in pancreatic β-like cell subpopulations differentiated from human induced pluripotent stem cells
Authors: Leclerc Eric , Pachkov Mikhail , Morisseau Lisa , Tokito Fumiya , Legallais Cecile , Jellali Rachid , Nishikawa Masaki , Abderrahmani Amar , Sakai Yasuyuki
Published: November 2024

Pancreatic β-cells are composed of different subtypes. We proposed regulatory networks based on their trancription regulators activities.
A rapid one-step synthesis of silver and copper coordinated chlorine functionalized fullerene nanoparticles with enhanced antibacterial activity
Authors: Ibrahim Abed Alqader , Khan Tariq , Nowlin Kyle , Averitt Jared , Pathiraja Gayani , LaJeunesse Dennis , Obare Sherine O. , Dellinger Anthony L.
Published: November 2024

Methods of chemical characterization and antibacterial studies for silver- and copper-coordinated chloro-fullerenes nanoparticles.
Rhodium nanospheres for ultraviolet and visible plasmonics
Authors: Muñeton Arboleda David , Coviello Vito , Palumbo Arianna , Pilot Roberto , Amendola Vincenzo
Published: November 2024

Laser synthesis of Rh nanospheres exhibiting UV plasmons. Optical sensing after functionalization with thiolated molecules and SERS with blue light are demonstrated. The stability to high temperature and strong acids outperformed Au and Ag NPs.
Dual-targeted and viscosity-sensitive infrared AIE photosensitizer based on tumor microenvironmental response for photodynamic cancer therapy
Authors: Wen Xiaoye , Shi Zhilin , Huang Yongfei , Fan Zhefeng
Published: November 2024

Due to their excellent capabilities in photodynamic therapy (PDT), aggregation-induced emission (AIE) photosensitizers have attracted a great deal of attention.
Siccanin-related drimane meroterpenoids: biological activities and synthesis
Authors: Sun Shengxin , Wang Xia , Hu Nvdan , Fu Shiqi , Li Shengkun
Published: November 2024

This review describes the isolation, structural characteristics, bioactivities and divergent synthetic strategies of siccanin-related drimane meroterpenoids.
Efficient degradation of organic pollutants without any external assistance over a wide pH range using carbon vacancy-modified Fe–N–C catalysts
Authors: Li Feng , Zhao Kairen , Jin Yan , Li Baoxin
Published: November 2024

Cv-Fe–N–C SACs were developed for the effective degradation of organic pollutants without external light sources or oxidants. The Cv-Fe–N–C SACs could remove over 99% of RhB within 10 min at room temperature.
Multistage construction of Gd-doped g-C3N4/Mo15S19 composites enabled both N2 activation and multiple electron transfer for an enhanced photocatalytic nitrogen reduction reaction
Authors: Jiang Xiaoyu , Tao Boran , Li Hongda
Published: November 2024

A multistage construction of the Gd-doped g-C3N4/Mo15S19 catalyst, with Gd3+ as redox centers and Mo15S19 as N2 activation sites, synergistically enhances its photocatalytic NRR performance.
Improved energy storage performance and thermal stability of hafnium-substituted strontium sodium niobate tungsten bronze ceramics
Authors: Feng Wenbin , Ding Lele , Zhang Jiajia , Zhu Chunyi , Song Shenzhenyi
Published: November 2024

A lead-free Sr4−xLaxNa2HfxNb10−xO30 ceramic was synthesized and characterized, and high energy storage density, energy storage efficiency and good thermal stability were simultaneously achieved.
Strain-affected ferroelastic domain walls in RbMnFe charge-transfer materials undergoing collective Jahn–Teller distortion
Authors: Hervé Marius , Akagi Shintaro , Guérin Laurent , Gee Leland B. , Ribson Ryan D. , Chollet Matthieu , Cammarata Marco , Nagashima Shuntaro , Ohkoshi Shin-ichi , Tokoro Hiroko , Collet Eric
Published: November 2024

This X-ray diffraction study of RbMnFe materials reveals the ferroelastic domains walls resulting from collective Jahn–Teller distortion coupled to intermetallic charge-transfer and the spatial extension of the strain around the walls.
Synthesis of F127-GA@ZnO nanogel as a cisplatin drug delivery pH-sensitive system
Authors: Son Nguyen Ngoc , Thanh Vu Minh , Huong Nguyen Thi
Published: November 2024

In this study, a novel drug delivery system based on zinc oxide nanoparticles (ZnO NPs) was developed for the enhanced delivery of cisplatin (CPT) to improve cancer treatment.
Graphene-supported organoiridium clusters catalyze N-alkylation of amines via hydrogen borrowing reaction
Authors: Chen Tsun-Ren , Chiu Siang-Yu , Lee Wen-Jen , Tsai Yi-Siou , Huang Yu-Sheng
Published: November 2024

Graphene-supported organic iridium clusters (GSOIC) exhibit excellent N-alkylation on various substrates under green processes.
Interfacial properties of a ZnO/PTFE composite from density functional tight-binding simulations
Authors: Ryu Chol , Ri Jun-Gi , Kim Yun-Sim , Rim Chung-Hyok , Kim Chung-Il , Yu Chol-Jun
Published: November 2024

We performed density functional tight-binding simulations of a ZnO/amorphous PTFE superlattice to reveal the interlayer binding strength, charge redistribution and enhancement of mechanical strength of the ZnO-reinforced PTFE plastic composites.
Evaluation of a same-metal PCB-based three-electrode system via impedance studies using potassium ferricyanide
Authors: Elumalai Prince Nishchal Narayanaswamy , Thimmarayappa Chethan C. , Talebi Sara , Subramaniam Ramesh T. , Kasi Ramesh , Iwamoto Mitsumasa , Gnana Kumar Georgepeter , Periasamy Vengadesh
Published: November 2024

We report for the first time the successful acquisition of electrochemical impedance spectroscopy data using an unconventional same-metal PCB-based three-electrode system.
CO2 hydrogenation on ruthenium: comparative study of catalyst supports
Authors: Baade Göran , Friedland Jens , Ray Koustuv , Güttel Robert
Published: November 2024

Various supported Ru-based catalysts have been tested for CO2 hydrogenation under different temperatures, pressures and H2/CO2 ratios. Ru/TiO2 is found to be the most active and stable catalyst over a range of process conditions followed by Ru/ZrO2.
Evaluation of the alkyl chain length and photocatalytic antibacterial performance of cation g-C3N4
Authors: Leng Junling , Liu Xuanwei , Xu Yin , Zhu Shi-En , Zhang Yuefei , Tan Zhongbing , Yang Xiaofei , Jin Jia-En , Shi Yufeng , Fan Hongying , Yang Yi , Yao Hang , Zhang Yu , Chong Hui , Wang Chengyin
Published: November 2024

Length of alkane chain that connects imidazolium and g-C3N4 significant influences the photo-assisted antibacterial efficacy. Length of 4 carbon alkane chain-imidazolium decorated g-C3N4 shows most pronounced performance.
Multi-scale in silico analysis of the phase separation behavior of FUS mutants
Authors: Fernando Kalindu S. , Chau Ying
Published: November 2024

The computational model predicts the aggregation propensity of intrinsically disordered proteins and their mutants efficiently.
Unveiling the mechanism behind shell thickness-dependent X-ray excited optical and persistent luminescence in lanthanide-doped core/shell nanoparticles
Authors: Liu Zezhen , Zhao Jingtao , Shen Danyang , Lei Lei , Xu Shiqing
Published: November 2024

We reveal an optimal shell thickness of approximately 3 nm for both XEOL and XEPL of homogeneous NaYF4:Tb@NaYF4 and heterogeneous NaYF4:Tb@NaLuF4 core/shell NPs.
A novel carrier index M‐ary differential chaos shift keying modulation scheme
Authors: Sun Yu‐Xuan , Meng Zhu , Yang Hua , Jiang Guo‐Ping
Published: November 2024

To obtain better spectral efficiency and higher bit rate, a novel carrier index M‐ary differential chaos shift keying modulation scheme is proposed. In this system, part of subcarriers is assigned to the chaotic reference so that it can carry extra data bits through carrier index modulation, while one of the remaining subcarriers is activated to transmit the data‐bearing signal. In addition, M‐ary DCSK modulation is also applied to data‐bearing signals based on the constellation theory and Walsh codes. Theoretical bit error rate expressions are derived over the multipath Rayleigh fading and additive white Gaussian noise channels. Simulations and comparisons are performed with various combinations of chaotic sequence lengths, subcarrier numbers and constellation sizes. Results show that the proposed scheme can outperform other counterparts in both spectral efficiency and bit error rate performances.
Resilience assessment of power transmission system during wildfire disasters considering spread process
Authors: Shu Shengwen , Xiao Nan , Cao Shiyun , Xu Jun , Fang Caoying , Xie Wenbing
Published: November 2024

Large‐scale wildfires can significantly reduce the air gap insulation resistance of high‐voltage transmission lines and cause chain tripping incidents. To assess the resilience of the power transmission system during wildfire, this paper proposes a resilience assessment framework for transmission system that considers the entire process of wildfire disaster. Firstly, a wildfire spread model, considering multiple influencing factors, is developed based on the cellular automaton. Based on the air gap breakdown mechanism during wildfires, the trip‐out probability of transmission lines is calculated, and various failure scenarios are obtained by using the Monte Carlo sampling. Secondly, considering the geographical location of failures, maintenance personnel schedules and restoration time, a power transmission system restoration model is established. Thus, a resilience assessment method for power transmission system during wildfire disasters is proposed. Finally, IEEE RTS‐79 transmission system is taken as an example to demonstrate the effectiveness of the proposed resilience assessment method. The results show that the proposed method can effectively calculate the wildfire spread tendency and transmission line's trip‐out probability. Furthermore, three typical resilience improvement measures are quantitatively analysed, which provides a quantifiable reference for the power sector to formulate prevention and recovery strategies for extreme wildfire disasters.
Centring Race: Unpacking Informality Through the Lens of Black Tax
Authors: Annalena Oppel
Published: November 2024

Taking a historical and contextual approach to racialization, this study seeks to unpack informality in the development of welfare regimes. By centring race as a conceptual lens, it elicits knowledge hierarchies that exist within the formulation of social policies; particularly concerning the classification of informal/formal practices. It thereby draws on Black Tax as a lived example of family and kinship support in Southern Africa, in the development discourse predominantly understood as informal social protection or informal safety nets. Black Tax, however, is a colloquial term that claims its non-Western origin and struggle to co-exist in a Westernized unequal society. It does so by stressing its racialized nature as a necessary practice in response to racial inequality but also as a form of alienation from its origin, being the African philosophy of Ubuntu. In showing consequences and internal conflicts that arise when living across dominant (Western) and subaltern (African) divides, it challenges colonial dichotomies that continue to dominate the development discourse. In highlighting what the informal/formal dichotomy overlooks, the study seeks to encourage a process of repositioning and expanding informality to better account for its political role in ‘thinking’ and ‘doing’ development.
Theoretical investigation on reaction mechanism and kinetics of m-xylene bicyclic peroxy radical with HO2
Authors: Yang Zhenli , Tang Xiaofeng , Shu Dongdong , Yang Yinfeng , Lin Xiaoxiao , Zhang Weijun
Published: November 2024

M-xylene bicyclic peroxy radical (M-BPR) is an important atmospheric intermediate formed by the oxidation of m-xylene, which plays an important role in the new particle formation and growth of secondary organic aerosol. In this work, the reaction mechanism, thermodynamic analysis, and kinetics of the reaction between M-BPR and HO2 were investigated at the CCSD(T)/cc-pVDZ//B3LYP/6-311G(d,p) level of theory coupled with transition state theory. The calculated results indicate that the title reaction can occur on both singlet and triplet potential energy surfaces, and the formation of hydroperoxides and 3O2 via triplet state is the main reaction channel, while the other four singlet product channels are negligible due to the higher barrier heights. Additionally, the reaction rate constants are estimated by using the transition state theory over the temperature range of 258 K to 378 K, and reaction rate constants arc found to be negatively correlated with temperature. At 298 K, the total rate constant for the title reaction is 1.86 × 10−11 cm3 · molecule−1 · s−1. The calculated rate constants over the studied temperature range were used to fit the data and the three-parameter Arrhenius ex-studied is obtainted to be k(T)=4.22×10−15⋅(T300)1.44⋅exp(2505T).
Unraveling ethylene carbonate-propylene carbonate disparity at electrode interface using femtosecond sum frequency generation vibrational spectroscopy
Authors: Wang Zhuo , Zheng Xiaoxuan , Ni Zijian , Ye Shuji
Published: November 2024

Ethylene carbonate (EC) is an important electrolyte used in lithium-ion batteries due to its excellent electrochemical performance. However, propylene carbonate (PC) differs from EC by only one methyl substituent and exhibits markedly poorproperties. The EC-PC disparity is still poorly understood at the molecular level. In this study, we demonstrated that femtosecond broadband sum frequency generation vibrational spectroscopy (SFG-VS) with simultaneous measurement of multiple polarization combinations provides a powerful probe for investigating the physicochemical processes at the electrode-electrolyte interface during the charge-discharge cycles of lithium batteries. Using monolayer graphene as the working electrode, we observed the distinct reaction outcomes of EC and PC on the electrode surface. The interfacial reaction of EC occurred only in the first charge-discharge cycle, while the interfacial reaction of PC was ongoing along with the charge-discharge cycles, which explains why EC is a better electrolyte choice than PC. This study provides direct experimental evidence in elucidating the differences in interfacial performance between EC and PC, facilitating a deeper understanding of battery interface reactions and guiding the design of high-performance lithium-ion batteries.
Germanium surface segregation in highly doped Ge:β-Ga2O3 grown by molecular beam epitaxy observed by synchrotron radiation hard x-ray photoelectron spectroscopy
Authors: Boucly Anthony , Back Tyson C. , Asel Thaddeus J. , Noesges Brenton A. , Evans Prescott E. , Weiland Conan , Barrett Nick
Published: November 2024

We present a study of Ge segregation at the surface of highly germanium-doped gallium oxide (2.5 × 1020 cm−3 nominal doping level) grown by molecular beam epitaxy. We probed the dopant concentration as a function of depth by hard x-ray photoelectron spectroscopy and standard laboratory photoemission spectroscopy. We notably found that there is germanium segregation within the top 2 nm where its concentration is 3 times the nominal doping level. This increased dopant concentration leads to a threefold enhancement of surface conductivity. The results suggest a reliable method for delta doping for power electronics applications.
Plasticity tuning of thermal conductivity between nanoparticles
Authors: Mora-Barzaga G. , Miranda E. N. , Bringa E. M.
Published: November 2024

We study the effects of uniaxial pressure on the thermal conductivity between two nanoparticles using atomistic simulation. While the system is compressed, we analyze the evolution of contact area, the relative density, and the dislocation density. Lattice thermal conductivity is calculated by non-equilibrium molecular dynamics simulations at several stages of the compression. Despite the increment of dislocation defects, thermal conductivity increases with pressure due to the increase in relative density and contact radius. The behavior of the contact radius is compared with the Johnson–Kendall–Roberts (JKR) model. While there is good agreement at low strain, after significant plasticity, signaled by the emission of dislocations from the contact region, the discrepancy with JKR grows larger with the dislocation density. The results for thermal conductivity show good agreement with previous studies at zero strain, and a theoretical model is used to accurately explain its behavior vs strain-dependent contact radius. Both the Kapitza resistance and thermal resistance decrease with strain but with very different evolution. Simulations of a bulk sample under uniaxial strain were also carried out, allowing for a clear distinction between the role of compressive stress, which increases the conductivity, vs the role of dislocations, which decrease the conductivity. For the NP system, there is the additional role of contact area, which increases with stress and also modifies conductivity. An analytical model with a single free parameter allows for a description of all these effects and matches both our bulk and NP simulation results.
Large electrocaloric effect by disorder regulated structure in BaTiO3-based system
Authors: Xie Lei , Zhao Gaochao , Dou Jinquan , Yue Ruidong , Zhang Min , Tong Peng , Yang Jie , Song Wenhai , Yin Li-Hua , Sun Yuping
Published: November 2024

We report the effects of B-site cationic size disorder (σ2) and configurational entropy (CE) on the crystal structure and electrocaloric (EC) effect of BaTi1−x−ySnxZryO3 (BTSZ) (0.01 ≤ x ≤ 0.06) ceramics. The samples were designed to show decreased σ2 and increased CE but the same B-site cation average radius and tolerance factor with increasing x. The tetragonal lattice distortion c/a and piezoelectricity showed a minimum and maximum, respectively, near x = 0.04. The ferroelectric Curie temperature decreased overall from ∼358 to ∼332 K with x increasing from 0.01 to 0.06. The EC effects measured by the direct method showed a maximum with an adiabatic temperature change of ∼0.80 K at 60 kV/cm near x = 0.04. The large EC effect in x = 0.04 is attributed to the small tetragonal distortion and low energy barrier for E-induced phase transformation due to the combined disorder effects of cationic size and configuration. Our results suggest a close correlation between the lattice distortion and EC effects and an effective route to improve the EC effects.
The influence of pulsation ventilation on the removal and distribution of gas accumulation areas during gas leakage in industrial plants
Authors: Zhong Weiqi , Dai Yuwei , Wang Haidong , Zhou Pengzhi , Wu Wentao
Published: November 2024

A ventilation system with a constant velocity air supply might form airflow stagnant zones in industrial plants, making it challenging to dilute hazardous gas effectively. In this study, a novel ventilation mode called pulsating ventilation, which can potentially dilute the hazardous gas better, was applied in a ventilated room with nozzle air supply. Three different scenarios of gas accumulation were assumed, with the location of gas accumulation situated at the rear, near the floor, and in the corners of the room. Both the distribution of CO2 concentration and the efficiency of reducing the indoor CO2 concentration to the safety threshold were analyzed to evaluate the ventilation performance of pulsating ventilation. The results showed that pulsating ventilation outperformed constant velocity air supply in expeditiously eradicating gas accumulation areas for equivalent total air volumes. When the gas accumulation areas were located at the rear of the room, close to the floor, and in the corner of the room, pulsation ventilation reduced the time for the indoor CO2 concentration to drop to the safety threshold by 36.19%, 27.23%, and 36.25%, respectively. Holding the period constant, an increased amplitude correlated with a swifter decrease in peak pollutant concentration. Except for the case where the gas accumulation areas are close to the floor, when the amplitude is constant, the larger the period, the faster the peak concentration in the gas accumulation areas decreases.
Solar brilliance unleashed: Improving efficiency above 31% of inorganic halide perovskite of Mg3AsX3 (X = F, Cl, Br, I) using DFT and SCAPS-1D
Authors: Rahman Md. Azizur , Rahman Md. Ferdous , Rahman Md. Hafizur , Islam Md. Rasidul , Bani-Fwaz Mutasem Z.
Published: November 2024

This study investigates the structural, electronic, mechanical, and optical properties of the perovskites Mg3AsX3 (X = F, Cl, Br, I) using DFT and SCAPS-1D. The tolerance factor study shows that these materials are thermodynamically stable. Furthermore, the perovskites Mg3AsF3, Mg3AsCl3, Mg3AsBr3, and Mg3AsI3 exhibit direct bandgaps of 3.48, 2.06, 1.26, and 0.265 eV, respectively, confirming their semiconducting nature. The Mg3AsBr3 stands out for its ductility and excellent optical properties, such as a high dielectric constant and good conductivity, making it ideal for solar cells. Under optimal conditions, the FTO/WS2/Mg3AsBr3/Au structure demonstrated a PCE of 31.70%, with a VOC of 1.08 V, JSC of 36.03 mA/cm2, and a fill factor (FF) of 81.64%. These computational findings suggest that Mg3AsBr3-based perovskites are promising candidates for developing highly efficient, lead-free, durable, and cost-effective solar cells, offering valuable insights for their practical application in renewable energy technologies.
An implicit unified gas-kinetic particle method with large time steps for gray radiation transport
Authors: Hu Yuan , Liu Chang , Shen Huayun , Xiao Gang , Li Jinghong
Published: November 2024

For a long time, efficient algorithms for high-dimensional equations, represented by photon radiation transport, have been one important topic in the development of computational methods for particle transport processes. In this paper, we present an implicit unified gas-kinetic particle (IUGKP) method for multiscale gray radiative transfer. Based on the integral solution of the radiative transfer equation, the photon transport processes are categorized into non-equilibrium transport processes with a large photon free path and equilibrium transport processes with a small photon free path. The long-path processes are solved by an implicit Monte Carlo (IMC) method, and the short-path processes are solved by an implicit diffusion system. The closure formulation of photon distribution is derived from the local integral solution of the radiative transfer equation to couple the IMC and diffusion system. The improvement of the proposed IUGKP method over UGKP method is that particles can be tracked continuously instead of just until the first collision, making simulation with large time steps possible. The IUGKP method has the properties of asymptotic-preserving (AP) and regime-adaptive (RA). The AP property states that the IUGKP method converges to the consistent numerical methods for the asymptotic limiting equations of RTE in the limiting regimes. The RA property states that the computational accuracy of the IUGKP method adapts to the regimes. In this paper, the mathematical proof of the AP and RA properties is presented, and the multiscale numerical tests are performed to demonstrate the accuracy and efficiency of the IUGKP method.
A ferroelectric capacitor with an asymmetric double-layered ferroelectric structure comprising a liquid-delivery MOCVD Pb(Zr, Ti)O3 layer and a sputter-deposited La-doped Pb(Zr, Ti)O3 for highly reliable FeRAM
Authors: Wang Wensheng , Nakamura Ko , Nakabayashi Masaaki , Eshita Takashi , Takai Kazuaki , Suezawa Kenkichi , Oikawa Mitsuaki , Sato Nozomi , Ozawa Soichiro , Mihara Satoru , Hikosaka Yukinobu , Saito Hitoshi , Nagai Kouichi
Published: November 2024

We have developed a double-layered ferroelectric capacitor comprising a liquid-delivery metal–organic chemical vapor deposition-based Pb(Zr, Ti)O3 (PZT) lower layer and a sputter-deposited La-doped Pb(Zr, Ti)O3 (PLZT) upper layer. This structure is designed to achieve a large polarization in the stacked-type capacitor of FeRAM. Ferroelectric capacitors with noble metal electrodes, which are patterned by sputter-etching due to the difficulty of standard chemical reactive etching typically exhibit sloped sidewalls. Consequently, their polarization values, determined by the actual capacitor area, depend on their geometric shape. Our developed capacitor exhibits a 35% increase in polarization compared to an all-sputter-deposited PLZT capacitor. This improvement is due to the reduced total thickness of the developed capacitor achieved by simplifying the bottom electrode structure, which results in steeper capacitor sidewalls. Furthermore, our developed capacitor demonstrates excellent retention margin even after 3000 h of baking at 150 °C, and with a potential endurance of 1014 cycles as predicted by voltage acceleration measurements.
Pressure-equilibrium semi-implicit solver for real fluids
Authors: Wada Sho , Kai Reo , Pillai Abhishek Lakshman , Yamada Takuto , Kurose Ryoichi
Published: November 2024

In this study, a semi-implicit pressure-based scheme which can suppress the spurious pressure oscillations is developed for real fluid flows. Conservation properties relevant to the proposed scheme are investigated through one-dimensional numerical simulations of the nitrogen interface advection. The efficiency and validity of this scheme are carefully examined with two- and three-dimensional numerical simulations of cryogenic nitrogen jets. From the one-dimensional simulation results, the conservation properties are well conserved as the past studies. The two-dimensional simulation results show that the developed scheme can reduce the computational cost by more than 92% (13–14 times faster) compared with the conventional density-based explicit solver employing the double flux model. It is also found that, through the three-dimensional simulation results, the developed scheme can predict the structure of the nitrogen jet under both transcritical and supercritical conditions, while taking into account the effects of real fluid properties on the mixing and spatiotemporal evolution of this jet, with excellent accuracy.
Temperature-dependent vibrational energy relaxation of hydrogen-bonded and free OD groups at the air–water interface
Authors: Greco Alessandro , Ohto Tatsuhiko , Nagata Yuki , Bonn Mischa , Backus Ellen H. G.
Published: November 2024

Water interfaces play a crucial role in regulating interactions and energy flow. Vibrational sum-frequency generation (vSFG) spectroscopy provides structural and dynamic information on water molecules at interfaces. It has revealed, for instance, the presence of the hydrogen-bonded and free OH groups at the air–water interface. Here, using temperature-dependent, time-resolved vSFG, we focus on the vibrational energy relaxation dynamics of interfacial heavy water (D2O). We reveal that while the relaxation timescale for hydrogen-bonded OD stretch modes is temperature-independent, the lifetime of the free OD stretch mode decreases with increasing temperature. Our data, supported by simulations, suggest that both intramolecular energy transfer and rotational reorientation mechanisms jointly contribute to the energy relaxation process of the free OD, with temperature influencing these mechanisms differently.
Nonequilibrium thermodynamics of non-ideal reaction–diffusion systems: Implications for active self-organization
Authors: Avanzini Francesco , Aslyamov Timur , Fodor Étienne , Esposito Massimiliano
Published: November 2024

We develop a framework describing the dynamics and thermodynamics of open non-ideal reaction–diffusion systems, which embodies Flory–Huggins theories of mixtures and chemical reaction network theories. Our theory elucidates the mechanisms underpinning the emergence of self-organized dissipative structures in these systems. It evaluates the dissipation needed to sustain and control them, discriminating the contributions from each reaction and diffusion process with spatial resolution. It also reveals the role of the reaction network in powering and shaping these structures. We identify particular classes of networks in which diffusion processes always equilibrate within the structures, while dissipation occurs solely due to chemical reactions. The spatial configurations resulting from these processes can be derived by minimizing a kinetic potential, contrasting with the minimization of the thermodynamic free energy in passive systems. This framework opens the way to investigating the energetic cost of phenomena, such as liquid–liquid phase separation, coacervation, and the formation of biomolecular condensates.
Dynamics of ionic liquid–polymer gel membranes—Insight from NMR relaxometry for [BMIM][BF4]–PVDF-HFP systems
Authors: Singh Shitanshu Pratap , Masiewicz Elżbieta , Singh Rajendra Kumar , Chaurasia Sujeet Kumar , Kruk Danuta
Published: November 2024

1H spin–lattice relaxation experiments have been performed for ionic liquid–polymer gel membranes, including 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) and poly(vinylidene fluoride-co-hexafluoropropylene) (PVdF-HFP) with different proportions. The experiments have been performed in a broad range of resonance frequencies (from about 5 Hz to 40 MHz) vs temperature and complemented with analogous studies for [BMIM][BF4] in bulk as a reference. A model of the relaxation processes in the membranes has been proposed. The model includes two relaxation contributions. One of them corresponds to the concept of restricted, two-dimensional translation diffusion with a residence lifetime, while the second one has the form characteristic of polymers (mathematically similar to the limiting behavior of two-dimensional translation diffusion with a very long residence lifetime). The extensive dataset has been consistently interpreted in terms of the model, revealing two dynamical processes on the time scales of 10−7 s (for the second relaxation contribution) and 10−9 s (for the first one). The relationship of these relaxation contributions to the motion of the polymer or ionic liquid–polymer complexes and to the translation diffusion of BMIM cations in the matrix has been discussed.
Research and application of migration and plugging mechanism of temporary plugging balls in multicluster fracturing of horizontal wells
Authors: Luo Zhifeng , Li Jianbin , Liu Chang , Cheng Long , Zhang Nanlin , Wang Bin , Chen Weihua , Yang Wenming , Zhou Jianping
Published: November 2024

Plugging and diverting stimulation technology using temporary plugging balls (PDSTB) in horizontal wells is one of the effective measures to enhance production in heterogeneous carbonate reservoirs. However, the migration and plugging mechanism of temporary plugging balls in horizontal wells remain unclear, leading to suboptimal field application. Based on the Lagrangian method, the migration and plugging models of temporary plugging balls were established. The study investigated the migration and plugging mechanism of temporary plugging balls. It analyzed the effects of parameters such as displacement on the plugging efficiency. The results show that the flow field in the perforation section is significantly affected by the displacement. Temporary plugging balls show three states of plugging: one ball plugging one shot-hole, multiple balls plugging one shot-hole, and balls remaining in the wellbore. The plugging efficiency initially increases, and then, decreases with the increase in displacement and the ball diameter. The plugging efficiency initially increases, and then, stabilizes with the increase in the viscosity of the carrying fluid and the usage ratio of balls. Plugging efficiency decreases with increasing density of balls. The greater the pressure difference at the outlet of the perforation section, the higher the plugging efficiency in the advantageous inlet section. Based on these results, the field construction of Well M was guided. The gas production was 142.66 × 104 m3/d after stimulation, and the production increase was significant. This study provides a theoretical basis for optimizing and designing the parameters of PDSTB in carbonate long horizontal wells.