bluuebunny/crossref_metadata_2025 huggingface dataset:
Submesoscale Eddy Contribution to Ocean Vertical Heat Flux Diagnosed From Airborne Observations
Authors: Torres Hector S. , Wineteer Alexander , Rodriguez Ernesto , Klein Patrice , Thompson Andrew F. , Perkovic‐Martin Dragana , Molemaker Jeroen , Hypolite Delphine , Callies Jöern , Farrar J. Thomas , D’Asaro Eric , Freilich Mara A.
Published: January 2025

Submesoscale eddies (those smaller than 50 km) are ubiquitous throughout the ocean, as revealed by satellite infrared images. Diagnosing their impact on ocean energetics from observations remains a challenge. This study analyzes a turbulent field of submesoscale eddies using airborne observations of surface currents and sea surface temperature, with high spatial resolution, collected during the S‐MODE experiment in October 2022. Assuming surface current divergence and temperature are homogeneous down to 30 m depth, we show that more than 80% of the upward vertical heat fluxes, reaching 227 W , is explained by the smallest resolved eddies, with a size smaller than 15 km. This result emphasizes the contribution of small‐scale eddies, poorly represented in numerical models, to the ocean heat budget and, therefore, to the climate system.
Impact of Sudden Stratospheric Warmings on the Stratosphere‐To‐Troposphere Transport of Ozone
Authors: Lee Jaewon , Butler Amy H. , Albers John R. , Wu Yutian , Lee Simon H.
Published: January 2025

Sudden stratospheric warmings (SSWs) can significantly impact tropospheric weather systems. Previous studies suggest that SSWs may also influence stratosphere‐to‐troposphere transport (STT), but their spatial and temporal distribution and mechanisms are not fully understood. The complex relationships between SSWs and the El Niño‐Southern Oscillation (ENSO) have also made it difficult to isolate the effects of SSWs on STT. From an idealized ENSO simulation with the WACCM4 model using a stratospheric origin ozone tracer, we investigate the effect of SSWs on the STT of ozone under different ENSO phases. We find a significant increase in lower tropospheric ozone from the SSW onset up to 3 months later over the Arctic, North America, and Europe, regardless of the ENSO phase. This study highlights the significant influence of SSWs on STT on a subseasonal scale. Our results also emphasize the need to consider SSWs when addressing the ENSO impact on STT.
Global Climatology of the Daytime Surface Cooling of Urban Parks Using Satellite Observations
Authors: Agathangelidis Ilias , Blougouras Georgios , Cartalis Constantinos , Polydoros Anastasios , Tzanis Chris G. , Philippopoulos Konstantinos
Published: January 2025

Green infrastructure‐based heat mitigation strategies can help alleviate the overheating burden on urban residents. While the cooling effect of parks has been explored in individual satellite‐based studies, a global, multi‐year investigation has been lacking. This study provides a comprehensive global assessment of the daytime surface park cool island (SPCI) climatology, using land surface temperatures from 2,083 systematically selected parks worldwide (2013–2022). Through detailed park selection and data stratification, the key drivers influencing the observed SPCI intensity are isolated. The analysis reveals that cooling is strongly linked to park type, with well‐treed parks being, on average, 3.4°C, cooler than the surrounding urban area during summer. It is further investigated how SPCI is influenced by seasonal variations, droughts, and urban morphology across diverse background climates. These findings, along with the developed global SPCI data set, offer critical insights for designing climate‐resilient green spaces.
Agile Detection of DRM Signal via GLRT
Authors: Dan Yangpeng , Wang Luyao , Duan Chaofan , Yang Fan
Published: January 2025

Digital Radio Mondiale (DRM) is a digital Orthogonal Frequency Division Multiplexing (OFDM) broadcasting standard that has been employed all over the world. The operating carrier frequency and time of DRM station change with the scheduling period. The user terminal commonly uses channel decoding and audio decoding to detect the DRM radio. This conventional signal detection method always fail when the station is not working, or the signal‐to‐noise ratio (SNR) is weak, or the designated frequency band is illegally occupied. Besides, the conventional method needs at least one DRM transmission super frame with a duration of 1.2 s, which causes delay and brings additional computations. To solve the challenges faced by conventional method, this paper has proposed an agile and efficient signal detection method based on the Generalized Likelihood Ratio Test. The proposed method coherently integrates the frequency pilots of successive OFDM symbols via discrete Fourier transform, then propose a sufficient statistic to detect the DRM radio. The required number of OFDM symbols, which is much smaller than that of one transmission super frame, is adaptively chosen from the given probabilities of false alarm and correct detection. The computations and SNR requirement of the proposed method are both smaller than the conventional method, which help the user terminal quickly detect the DRM signal over the given frequency band. The proposed method also provides a new perspective for electromagnetic spectrum management.
Widespread occurrence and relevance of phosphate storage in foraminifera
Authors: Glock Nicolaas , Richirt Julien , Woehle Christian , Algar Christopher , Armstrong Maria , Eichner Daniela , Firrincieli Hanna , Makabe Akiko , Govindankutty Menon Anjaly , Ishitani Yoshiyuki , Hackl Thomas , Hubert-Huard Raphaël , Kienast Markus , Milker Yvonne , Mutzberg André , Ni Sha , Okada Satoshi , Rakshit Subhadeep , Schmiedl Gerhard , Steiner Zvi , Tame Akihiro , Zhang Zhouling , Nomaki Hidetaka
Published: January 2025

Foraminifera are ubiquitous marine protists that intracellularly accumulate phosphate1, an important macronutrient in marine ecosystems and in fertilizer potentially leaked into the ocean. Intracellular phosphate concentrations can be 100–1,000 times higher than in the surrounding water1. Here we show that phosphate storage in foraminifera is widespread, from tidal flats to the deep sea. The total amount of intracellular phosphate stored in the benthic foraminifer Ammonia confertitesta in the Wadden Sea during a bloom is as high as around 5% of the annual consumption of phosphorus (P) fertilizer in Germany. Budget calculations for the Southern North Sea and the Peruvian Oxygen Minimum Zone indicate that benthic foraminifera may buffer riverine P runoff for approximately 37 days at the Southern North Sea and for about 21 days at the Peruvian margin. This indicates that these organisms are probably relevant for marine P cycling—they potentially buffer anthropogenic eutrophication in coastal environments. Phosphate is stored as polyphosphate in cell organelles that are potentially acidocalcisomes. Their metabolic functions can range from regulation of osmotic pressure and intracellular pH to calcium and energy storage. In addition, storage of energetic P compounds, such as creatine phosphate and polyphosphate, is probably an adaptation of foraminifera to O2 depletion.
The design space of E(3)-equivariant atom-centred interatomic potentials
Authors: Batatia Ilyes , Batzner Simon , Kovács Dávid Péter , Musaelian Albert , Simm Gregor N. C. , Drautz Ralf , Ortner Christoph , Kozinsky Boris , Csányi Gábor
Published: January 2025

Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time. Here we construct a mathematical framework that unifies these models: atomic cluster expansion is extended and recast as one layer of a multi-layer architecture, while the linearized version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in this unified design space. An ablation study of NequIP, via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, sheds some light on which design choices are critical to achieving high accuracy. A much-simplified version of NequIP, which we call BOTnet (for body-ordered tensor network), has an interpretable architecture and maintains its accuracy on benchmark datasets.
Battery lifetime prediction across diverse ageing conditions with inter-cell deep learning
Authors: Zhang Han , Li Yuqi , Zheng Shun , Lu Ziheng , Gui Xiaofan , Xu Wei , Bian Jiang
Published: January 2025

Accurately predicting battery lifetime in early cycles holds tremendous value in real-world applications. However, this task poses significant challenges due to diverse factors influencing complex battery capacity degradation, such as cycling protocols, ambient temperatures and electrode materials. Moreover, cycling under specific conditions is both resource-intensive and time-consuming. Existing predictive models, primarily developed and validated within a restricted set of ageing conditions, thus raise doubts regarding their extensive applicability. Here we introduce BatLiNet, a deep learning framework tailored to predict battery lifetime reliably across a variety of ageing conditions. The distinctive design is integrating an inter-cell learning mechanism to predict the lifetime differences between two battery cells. This mechanism, when combined with conventional single-cell learning, enhances the stability of lifetime predictions for a target cell under varied ageing conditions. Our experimental results, derived from a broad spectrum of ageing conditions, demonstrate BatLiNet’s superior accuracy and robustness compared to existing models. BatLiNet also exhibits transferring capabilities across different battery chemistries, benefitting scenarios with limited resources. We expect this study could promote exploration of cross-cell insights and facilitate battery research across comprehensive ageing factors.
Template-free synthesis of single-crystal SrTiO3 nanocages for photocatalytic overall water splitting
Authors: Zhang Jian , Zhang Yang , Peng Yu , Wang Meng Min , Zhu Yan , Wang Xing , Tang Yu Yang , Ding Peng Cheng , Liu Peng Fei , Yang Hua Gui
Published: January 2025

Single-crystal SrTiO3 nanocages were prepared by a template-free method under high-temperature molten salt conditions and used for photocatalytic overall water splitting, with a 5.7-fold performance enhancement compared with porous SrTiO3 controls.
Controlled oligomerization in water to hyperbranched ethylene oligomers
Authors: Lu Zhou , Dai Shengyu
Published: January 2025

We report the oligomerization of ethylene using iminopyridyl Pd(ii) catalysts in water, leading to the synthesis of hyperbranched polyethylene oils with long-chain branching and low viscosity.
The N–H⋯S hydrogen bonding pattern in trithiocyanuric acid in crystalline state: geometric, topological, and energetic analysis of trithiocyanuric acid cocrystals
Authors: Wzgarda-Raj Kinga , Rybarczyk-Pirek Agnieszka J. , Palusiak Marcin
Published: January 2025

N–H⋯S hydrogen bonding pattern.
Photocatalytic selective oxidation of 2-phenoxy-1-phenylethanol coupled with Cd-MOF/S/Ni–NiO for hydrogen evolution performance and mechanism
Authors: Zhang Ying , Hassan Afaq , Li Jiang , Wang Jide
Published: January 2025

The figure depicts the reaction process of photocatalytic oxidation of 2-phenoxy-1-phenylethanol, including oxidation products and oxidation active substances.
Low molecular weight galactomannan alleviates diarrhea induced by senna leaf in mice via intestinal barrier improvement and gut microbiota modulation
Authors: Bi Jiayuan , Fu Xiaodan , Jiang Yun , Wang Jia , Li Dongyu , Xiao Mengshi , Mou Haijin
Published: January 2025

Low molecular weight galactomannan (LMGM) alleviated diarrhea symptoms within two hours post-treatment, promoted intestinal water absorption, and regulated gut microbiota.
Trimethylsulfoxonium iodide: a green methylating agent for site-selective methylation of carbohydrates
Authors: Zhang Xiaorui , Zhao Jie , Yang Qichang , Chen Zhangxuan , Wang Haifeng , Gu Shuang-Xi , Lv Jian
Published: January 2025

It was reported that trimethylsulfonium iodide [(CH3)3S(O)I], utilized as an eco-friendly and efficient methylating agent for carbohydrates, achieved moderate to excellent yields and site selectivity when combined with an iron catalytic system.
Direct dissolution of lignocellulosic biomass by malonic acid-DBU protonic ionic liquid and preparation of high-performance all-biomass films
Authors: Zhang Long , Zhan Boxiang , Zhang Shangzhong , Ji Haiyuan , Peng Shen , Fan Minghui , Yan Lifeng
Published: January 2025

The direct dissolution of a wide range of biomasses was achieved by using a novel malonic acid-DBU PIL, and obtained high-performance biomass films with structural integrity, high tensile strength, UV-blocking ability, and biodegradability.
NiFeCo wrinkled nanosheet electrode for selective oxidation of 5-hydroxymethylfurfural to 2,5-furandicarboxylic acid
Authors: Chen Bingkun , Yang Bowen , Su Yaqiong , Hou Qidong , Smith Richard Lee , Qi Xinhua , Guo Haixin
Published: January 2025

FeCo-modified β-Ni(OH)2 wrinkled nanosheets were prepared by a hydrothermal method for efficient electrocatalytic oxidation of HMF to FDCA.
Direct synthesis of 2-ethylhexanal via n-butanal aldol condensation–selective hydrogenation reaction integration over a highly stable Pd/TiO2 catalyst
Authors: Li Meng , Zhou Diangen , An Hualiang , Dong Shanshan , Zhao Xinqiang , Wang Yanji
Published: January 2025

2-Ethylhexanal (2EH) is an important intermediate for the production of 2-ethylhexanoic acid (2-ETA), and studying the direct synthesis of 2EH from n-butanal with heterogeneous catalysis is of great significance for the industrial production of 2-ETA.
Effect of Mn doping on the photovoltaic properties of multiferroic composite nanowire arrays
Authors: He Lin , Li Jiahua , Ren Yin , He Yunfei , Li Sisi , Wang Yahong , Ye Peng , Zhou Luming , Gao Rongli , Wang Zhenhua , Cai Wei , Fu Chunlin
Published: January 2025

The lead-free inorganic perovskite metal oxide, BiFeO3 (BFO), presents promising potential for photovoltaic applications within solar cells.
Surface reconstruction and enhanced catalytic performance of MAX phase V2AlC for oxidative dehydrogenation of propane
Authors: Xiao Yue , Tu Xinlin , Ni Ning , Chen Ke , Wei Haoshuai , Sun Weiwei , Zhao Jianling , Huang Qing
Published: January 2025

Redox conditions facilitate the surface reconstruction of V2AlC leading to octahedral vanadium species with enhanced selectivity for propylene.
532- and 52-symmetric Au helicoids synthesized through controlled seed twinning and aspect ratio
Authors: Googasian Jack S. , Perkins Maxwell P. , Chen Jun , Skrabalak Sara E.
Published: January 2025

Chiral plasmonic crystals with 5-fold symmetries were synthesized from Au icosahedra, decahedra, and pentatwinned nanorods, unraveling the effects of seed twinning and aspect ratio on chiral overgrowth directed by l-glutathione.
A ferroelectrically modulated ultrasensitive two-dimensional perovskite phototransistor with zero-gate-bias
Authors: She Junyi , Cen Hanlin , Shen Zhiheng , Wang Jianyu , Liu Xin , Xi Jun , Cheng Yonghong , Meng Guodong
Published: January 2025

A gate-bias-free perovskite phototransistor with ultrasensitive optoelectronic performances is achieved through a high-capacity nonvolatile ferroelectric-gating.
Selective fluorescent probe for Tl3+ ions through metal-induced hydrolysis and its application for direct assay of artificial urine
Authors: Choi Myung Gil , Jang Yerin , Kim Mi Gang , Ahn Sangdoo , Chang Suk-Kyu
Published: January 2025

A fluorescent signaling probe was developed for Tl3+ assay in artificial urine samples, demonstrating rapid response, high selectivity, and smartphone-based analysis.
Correction: Cancer treatment approaches within the frame of hyperthermia, drug delivery systems, and biosensors: concepts and future potentials
Authors: Sayed Zeinab S. , Hieba Eman M. , Batakoushy Hany A. , Rashdan Huda R. M. , Ismail Enas , Elkatlawy Saeid M. , Elzwawy Amir
Published: January 2025

Correction for ‘Cancer treatment approaches within the frame of hyperthermia, drug delivery systems, and biosensors: concepts and future potentials’ by Zeinab S. Sayed et al., RSC Adv., 2024, 14, 39297–39324, https://doi.org/10.1039/D4RA06992G.
Sedimentation and structure of squirmer suspensions under gravity
Authors: Barriuso G. C. Miguel , Serna Horacio , Pagonabarraga Ignacio , Valeriani Chantal
Published: January 2025

We studied microswimmers under gravity via dissipative particle dynamics. Both pullers and pushers surpass passive colloids in defect annealing, with pullers better preserving hexagonal order in the bottom layer under high gravitational fields.
Hydrogen production via water splitting using noble gas plasma-collisional splitting (NgPCS)
Authors: Yoshida Souma , Takatsuji Yoshiyuki , Haruyama Tetsuya
Published: January 2025

Noble gas plasma-collisional splitting (NgPCS) is an emerging hydrogen production technology.
Efficient S-band electromagnetic wave absorption in hierarchically hollow CoFe2O4/C nanocomposites modified with ZIF-67 derivatives
Authors: Cai Ze , Sun Peishuo , Ardhayanti Lutfia Isna , Islam Md. Saidul , Tsugawa Tatsuki , Kuroiwa Keita , Sekine Yoshihiro , Ida Shintaro , Hayami Shinya
Published: January 2025

This study presents a multi-level hollow structure electromagnetic wave-absorbing material enabling efficient S-band absorption.
An electrochemical oscillator for harvesting near room temperature waste heat
Authors: Ghimire Basanta , Parekh Mihir , Behlow Herbert , Sabet Morteza , Bhattacharya Sriparna , Sapkota Nawraj , Chauhan Pankaj Singh , Misra Abha , Rao Apparao M.
Published: January 2025

TRECO (a) generates ∼1 V with ΔT = 10 K (cold end at room temperature), (b) exhibits voltage oscillations during galvanostatic discharge.
Exploration of biodegradable polymeric particles in agriculture: a holistic approach for sustainable farming
Authors: Verma Kunal , Sarkar Chandrani , Saha Sampa
Published: January 2025

This graphic compares conventional agrochemical delivery with biodegradable polymeric particles, highlighting controlled release, environmental sustainability and tailored properties for agriculture.
Novel cylindrical representation of the STFT for signal analysis
Authors: Gonzalez‐Villagomez Jacob , Gonzalez‐Villagomez Esau , Mayer Rene J. R. , Rodriguez‐Donate Carlos , Xing Kanglin
Published: January 2025

The proposal of new signal representation techniques in time‐frequency domain can improve the visualization and acquisition of frequency components in various applications. In this sense, this article presents a novel and different representation of the short‐time Fourier transform (STFT) spectrogram for signal analysis, based on changing the visualization from a linear to a cylindrical representation by means of a linear transformation. Simulations show that this new representation focuses on the accuracy of the frequency components rather according to the angular position in which they occur; on the other hand it is easier to analyze high‐frequency components than those of low frequency. Finally, it is visually easier to identify fixed components along the test in this representation in a wide window STFT analysis.
Transparent dual‐band wide‐angle polarization‐insensitive single‐layer frequency selective surface for mm‐wave 5G communication systems
Authors: Hong Young‐Pyo , Chung Sung‐il , Kim Pan Kyeom , Yun Dal‐Jae , Kang Tae‐Weon
Published: January 2025

A highly transparent single‐layer frequency selective surface (FSS) with an optical transmittance of 92.7% at 550 nm, designed for 5G communication systems operating in dual frequency bands of 26 and 38 GHz is proposed. The dual‐band FSS not only achieves high optical transparency but also maintains good electrical performance. The transmission performance of the FSS is stable to the polarization and angles of incidence for electromagnetic waves. As a proof of concept, the FSS with periodic square loops patterned on a 188‐µm‐thick substrate is fabricated. Each loop is constructed with metallic mesh electrodes having a pitch of 10 µm. Measurements are conducted using two different systems: a free‐space measurement system and a vector network analyser‐based material characterization kit. After calibrating the measurement systems, the scattering parameters of the fabricated surface are measured. The results obtained from both measurement systems show good agreement and also agree with the simulated results. The designed surface has an insertion loss of less than 3 dB in the dual passband region. The proposed dual‐band FSS has the merits of polarization independence, angular insensitivity, and high transparency.
Energy-resolved pulse profile changes in V 0332+53: Indications of wings in the cyclotron absorption line profile
Authors: D’Aì Antonino , Maniadakis Dimitrios K. , Ferrigno Carlo , Ambrosi Elena , Sokolova-Lapa Ekaterina , Cusumano Giancarlo , Becker Peter A. , Burderi Luciano , Del Santo Melania , Di Salvo Tiziana , Fürst Felix , Iaria Rosario , Kretschmar Peter , La Parola Valentina , Malacaria Christian , Pinto Ciro , Pintore Fabio , Rodríguez-Castillo Guillermo A.
Published: January 2025

Aims. We aim to investigate the energy-resolved pulse profile changes of the accreting X-ray pulsar V 0332+53 focusing in the cyclotron line energy range, using the full set of available NuSTAR observations.

Methods. We applied a tailored pipeline to study the energy dependence of the pulse profiles and to build the pulsed fraction spectra (PFS) for the different observations. We also studied the profile changes using cross-correlation and lag spectra. We re-analysed the energy spectra to search for links between the local features observed in the PFS and spectral emission components associated with the shape of the fundamental cyclotron line.

Results. In the PFS data, with sufficiently high statistics, we observe a consistent behaviour around the cyclotron line energy. Specifically, two Gaussian-shaped features appear symmetrically on either side of the putative cyclotron line. These features exhibit minimal variation with source luminosity, and their peak positions consistently remain on the left and right of the cyclotron line energy. Associated with the cyclotron line-forming region, we interpret them as evidence for the resonant cyclotron absorption line wings, as predicted by theoretical models of how the cyclotron line profile should appear along the observer’s line of sight. A phase-resolved analysis of the pulse in the energy bands surrounding these features enables us to determine both the spectral shape and the intensity of the photons responsible for these peaks in the PFS. Assuming these features correspond to a spectral component, we used their shapes as priors for the corresponding emission components, finding a statistically satisfactory description of the spectra. To explain these results, we propose that our line of sight is close to the direction of the spin axis, while the magnetic axis is likely orthogonal to it.
RAM-based Data Analytics for Power Plant Case Study: Steam Power Plant in Thailand
Authors: Talabgaew Sompoap , Suebsumran Anan
Published: January 2025

This research project aims to improve a power plant maintenance program by using the theory of RAM (Reliability Availability and Maintainability). A North Bangkok Combined Cycle Power Plant, especially a steam turbines power plant, is selected to conduct research from 2021 to 2022. The steps of this research can be separated into 2 phases as follows; the first phase involves root cause analysis from failure notifications stored in the CMMS-KKS code database and risk prioritization. Unit C10 and the compressed air unit system in steam turbines operation are the critical systems subsequently, the RAM approach is applied to improve a preventive maintenance program of unit C10 by estimating an operation time before failure, system availability, and the ability to repair. RAM information is brought to reschedule a PM program, for example, MTTF, MTTR, failure rate, and repair rate, etc. It is found that the percentage of unit C10 system reliability, R(t), and availability, A(t), are higher than 90%. Furthermore, the trade-off between the cost of maintenance and failure for unit C10 is decided by running unit C10 at a percentage of reliability of 88% which can schedule a maintenance interval every 300 hours
Detection of Rail Defects Using Phased Array Ultrasonic Technique
Authors: Phrommahakul Nichapa , Kongpuang Manwika , Sani Suhaidee , Katib Anas , Sulong Fittriya
Published: January 2025

The Phased Array Ultrasonic Technique (PAUT) is an advanced non-destructive inspection method that utilizes an array of ultrasonic testing (UT) probes consisting of several small elements. The laboratory used an artificial crack on the rail steel grade 900A/ R260 test block to study the principles of PAUT and how to measure the defect’s reliability and accuracy. On-site studies were done on railroad tracks with different structures. Rail steel grade 900A/ R260, Hadfield steel, and thermite welded joints. No defects were found during the inspection at the crossing nose of the two positions. Only a darker shade of color in the area has an impact load from the wheel applied when a train changes to another direction. Inspection was also performed for the Thermit welded rail joint with two position defects. The inspection results found defects such as porosity, with an echo (A%) value exceeding 80%, but it does not require rejection according to the BART standard.
In Silico, Molecular Docking and In Vitro angiotensin-converting enzyme-inhibitory activity of PGYALQR peptide derived from fish waste hydrolysate
Authors: Phakeenuya Vanarat , Wonganu Benjamaporn
Published: January 2025

In recent decades, Angiotensin-converting enzyme (ACE) inhibitory peptides derived from various proteins have become crucial sources of health-enhancing components for clinical use. Abundant proteins in fish waste entrails can be used to produce ACE inhibitory peptides. Catfish, Tilapia, and Mackerel entrails were digested by pepsin and passed through the 3kDa cutoff column. The protein hydrolysate passed through the 3kDa cutoff column and C18 column were analyzed for an ACE inhibitory activities and sequenced using LC-MS/MS. Five candidate peptides from De novo sequencing was chemically synthesized and tested for ACE inhibitory activity. The ACE inhibitory activity result revealed that PGYALQR peptide contains ACE inhibitory activity as captopril did. This study aims to predict the conformation and orientation of the PGYALQR peptide into the binding site of ACE. Molecular docking analysis using AutoDock Vina was performed to elucidate the mechanisms underlying the ACE-inhibitory activity of the PGYALQR peptide. Computational analysis revealed that the peptide binds to the ACE active site with −11.2 kcal/mol, forming hydrogen bonds with Glu162, Gln281, His353, Ala354, Lys511, His513, and Tyr523. In comparision, captopril interacted with Gln281, His353, Lys511, His513, Tyr520, and Tyr523 with a binding energy of −5.9 kcal/mol. Additionally, the peptide interacts with the Zn (II) ion in the ACE active site, coordinating with the residues Glu411, His383, and His387, which is crucial for enhancing its inhibitory activity of ACE. It may contort the tetrahedral coordination of the Zn (II), resulting in loss of ACE activity.
Contactless defects detection using modulated photoluminescence technique: model for a single Shockley-Read-Hall trap in a semiconductor thin layer
Authors: Bérenguier Baptiste , Asseko Alban , Haddara Hiba , Le Gall Sylvain , Kleider Jean-Paul , Guillemoles Jean-François
Published: January 2025

Studying defects in semiconductors is, in practice, a very important topic for opto-electronic applications. It involves advanced characterization tools able to quantify and qualify the defect densities present in the materials. In the present article we focus on the use of a contactless frequency domain technique: modulated photoluminescence (MPL), and show its potential to detect defects. MPL has been used for the measurement of differential lifetime for several decades in silicon wafers. By extending it to low lifetime/highly defective materials we discovered its potential to become a defect spectroscopy method, measuring time constants close to the ones governing impedance spectroscopy measurements. Proofs of concept and an analytical model for doped materials have been presented already. Here, we reformulate the analytical model more explicitly and check its applicability by extensive numerical simulations for the case of a low illumination for a thin layer with a single defect. We present a parametric numerical study simulating the response of a single Shockley-Read-Hall center, showing the appearance of so-called V-Shapes in the MPL phase patterns as predicted by the analytical model, and valid beyond small-signal approximation. We discuss the difference between these two approaches and extend the analytical model and numerical investigations to intrinsic materials.
Thymoquinone Mediates Müller Cell Apoptosis via miR-29b/SP1
Pathway: A Potential Therapeutic Approach in Diabetic
Retinopathy
Authors: Alkharfy Khalid M. , Ahmad Ajaz , Raish Mohammad , Alenazy Maha F.
Published: January 2025

This study aims to explore the therapeutic potential of thymoquinone (TQ) in
DR by assessing its effects on Müller cell apoptosis through modulation of
the miR-29b/SP1 pathway in a diabetic animal model.

Healthy C57BL/6 mice (25 g) were used in the study. Retinal samples were
collected from both normal and diabetic mice subjected to various
treatments: TQ (1 mg/kg/day), glibenclamide (GLB, 250 mg/kg/day),
sitagliptin (STG, 10 mg/kg/day), and metformin (MET, 5 mg/kg/day) over a
period of 28 days. The study measured miR-29b and SP1 mRNA levels using
qRT-PCR. Protein expressions of SP1, Bax, and bcl-2 were analyzed through
western blotting, while Caspase-3 activity using an ELISA assay kit, and
apoptosis levels by annexin V.

TQ administration resulted in a 52% reduction in blood glucose levels.
Similarly, GLB, STG, and MET treatments reduced blood glucose by 60%, 57%,
and 61%, respectively (p<0.05). In addition, TQ upregulated
miR-29b by 51.28% and downregulated SP1 mRNA by 32.52% (p<0.05).
Bax protein expression levels were decreased by 64.99%, while Bcl-2 protein
expression increased by 62.92% in the TQ treatment group as compared to the
untreated diabetic controls. Furthermore, Caspase-3 activity was
downregulated by 40.03% with TQ treatment (p<0.05). Interestingly,
the effect TQ on SP1 mRNA expression was inhibited by a miR-29b blocker
(p<0.05), while an miR-29b mimic enhanced this effect; this
was associated with a mitigation of apoptosis of retinal Müller cells as
measured by flow cytometry (p<0.05).

These results indicate that TQ might be a possible option for DR via
its effect on the miR-29b/SP1 pathway; and therefore, playing a significant
role in the mechanism against cell death.
Probing interfacial states in β-Ga2O3/SiO2 TFTs for high-response broad-band photodetection
Authors: Zhang Yonghui , Zhu Rui , Huo Wenxing , Liang Huili , Mei Zengxia
Published: January 2025

Mechanically exfoliated β-Ga2O3 flakes preserve bulk material's single crystallinity for easy integration but suffer from interfacial defects that greatly influence device performance. In this paper, we report a quantitative characterization of interfacial states in phrase β-Ga2O3/SiO2 thin-film transistors and then propose their beneficial application in achieving high-response broad-band photodetection. Photo-excited charge collection spectroscopy technique was employed to probe the interfacial states, revealing a substantial density (∼4 × 1012 cm−2 eV−1) of deep-level states ranging from 2.5 to 3.7 eV below the conduction band. Intriguingly, a photoresponsivity as high as 2 × 104 A/W was achieved via utilizing these interfacial states, along with the tunable broad-band response ranging from 335 to 496 nm. This research enhances both the well-industrialized silicon devices and the emerging β-Ga2O3 technologies. Furthermore, it introduces a profound concept: defects, once seen as flaws, can be assets when their characteristics are thoroughly understood.
A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3
Authors: Gómez Bustos Daniel , Sreenivasan Sreeprasad , Pinter Balazs
Published: January 2025

This study investigates the impact of structural isomerism on the excited state lifetime and redox energetics of heteroleptic [Ir(ppy)2(bpy)]+ and homoleptic Ir(ppy)3 photoredox catalysts using ground-state and time-dependent density functional theory methods. While the ground- and excited-state reduction potentials differ only slightly among the isomers of these complexes, our findings reveal significant variations in the radiative and non-radiative decay rates of the reactivity-controlling triplet 3MLCT states of these closely related species. The observed differences in radiative decay rates could be traced back to variations in the transition dipole moment, vertical energy gaps, and spin–orbit coupling of the isomers. In [Ir(ppy)2(bpy)]+, transition dipole moment differences play a significant role in controlling the relative lifetime of the triplet states, which we rationalized by a vectorial analysis of permanent dipole moments of the ground and excited states. Regarding the two isomers of Ir(ppy)3, changes in radiative decay rates were primarily attributed to variations in vertical energy gaps and intensity borrowing from other singlet-singlet transitions driven by spin–orbit coupling. Non-radiative decay variations were assessed in terms of differences in reorganization energies, adiabatic energy gap, and spin–orbit coupling. For both complexes, reorganization energies associated with low-energy molecular vibrations and metal–ligand bond length changes following the de-excitation process were major contributors. These insights provide a deeper understanding of how molecular design can be leveraged to optimize the performance of iridium-based photoredox catalysts, potentially guiding the development of more efficient catalytic systems for future applications.
WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space
Authors: Mitra Sudipta , Biswas Ranjit , Chakrabarty Suman
Published: January 2025

Estimating rare event kinetics from molecular dynamics simulations is a non-trivial task despite the great advances in enhanced sampling methods. Weighted Ensemble (WE) simulation, a special class of enhanced sampling techniques, offers a way to directly calculate kinetic rate constants from biased trajectories without the need to modify the underlying energy landscape using bias potentials. Conventional WE algorithms use different binning schemes to partition the collective variable (CV) space separating the two metastable states of interest. In this work, we have developed a new “binless” WE simulation algorithm to bypass the hurdles of optimizing binning procedures. Our proposed protocol (WeTICA) uses a low-dimensional CV space to drive the WE simulation toward the specified target state. We have applied this new algorithm to recover the unfolding kinetics of three proteins: (A) TC5b Trp-cage mutant, (B) TC10b Trp-cage mutant, and (C) Protein G, with unfolding times spanning the range between 3 and 40 μs using projections along predefined fixed Time-lagged Independent Component Analysis (TICA) eigenvectors as CVs. Calculated unfolding times converge to the reported values with good accuracy with more than one order of magnitude less cumulative WE simulation time than the unfolding time scales with or without a priori knowledge of the CVs that can capture unfolding. Our algorithm can be used with other linear CVs, not limited to TICA. Moreover, the new walker selection criteria for resampling employed in this algorithm can be used on more sophisticated nonlinear CV space for further improvements of binless WE methods.
Strain-induced thermal switches with a high switching ratio in monolayer boron sulfide
Authors: Duan Zhifu , Ding Zhongke , Xie Fang , Zeng Jiang , Tang Liming , Luo Nannan , Chen Keqiu
Published: January 2025

Manipulating the thermal conductivity of materials and achieving a high thermal switching ratio is very important in fields such as thermal management and energy conversion. In this study, by utilizing first-principles calculations and semi-classical Boltzmann transport theory, we find the lattice thermal conductivity (κl) of monolayer boron sulfide (BS) can reach values as low as 0.11 Wm−1 K−1 at room temperature, significantly lower than that of well-known two-dimensional materials with low thermal conductivity such as SnSe. This phenomenon is mainly caused by the strong lattice anharmonicity, which is primarily induced by the lone electron pairs. The effect of biaxial strain on κl is further investigated. It is found that a small strain of 2% can lead to a two orders of magnitude increase in κl. Moreover, this property remains stable within the strain range of 2%–7%, making it easier to achieve experimentally. The variation of κl with strain is mainly determined by the change in phonon lifetime, which is governed by the competition between the reduction of anti-bonding valence band states and the enhanced coupling between soft optical and acoustic phonons. Our results indicate that monolayer BS is a promising candidate material for thermal switches and energy conversion devices.
Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme
Authors: He Jianfeng , Li Jing
Published: January 2025

Understanding the folding mechanisms of multi-domain proteins is crucial for gaining insights into protein folding dynamics. The BphC enzyme, a key player in the degradation of polychlorinated biphenyls consists of eight identical subunits, each containing two domains, with each domain comprising two “βαβββ” motifs. In this study, we employed high-temperature molecular dynamics simulations to systematically analyze the unfolding dynamics of a BphC subunit. Our results reveal that the unfolding process of BphC is a complex, multi-intermediate, and multi-phased event. Notably, we identified a thermodynamically stable partially unfolded intermediate. The unfolding sequences, pathways, and rates of the motifs differ significantly. Motif D unfolds first and most rapidly, while Motif C initiates unfolding before Motifs A and B but completes it slightly later. The unfolding behavior of the motifs strongly influences the domain unfolding, leading to the early initiation of Domain 2 unfolding compared to Domain 1, although at a slower rate. The motifs and domains exhibit both independence and cooperativity during the unfolding process, which we interpret through proposed cascading effects. We hypothesize that the folding mechanism of BphC begins with local folding, which propagates through cooperative interactions across structural hierarchies to achieve the folded state. These findings provide new insights into the folding and unfolding mechanisms of multi-domain proteins.
Flow and heat transfer characteristics of a porous-coated cylinder under simultaneous wave and current forces at a high Reynolds number
Authors: Ansari Mahsa , Naeeni Seyed Taghi Omid
Published: January 2025

In the present study, a two-dimensional finite volume method is used to simulate the heat transfer rate of a circular cylinder coated with different structures of porous materials at Re=4800. The incompressible uniform flow is associated with deep-water waves created by a flap-type wave maker to investigate the effects of simultaneous current and wave forces on the pressure coefficients, flow characteristics, and heat transfer rate of cylinders wrapped by various porous structures (S2, S3, S4, and S5) and different Darcy numbers (Da=10, 10−1, and 10−2). According to the results, the porous layer thickness (e*) affects the outer shape of the porous coating and alters the influence of wave–current interaction on the flow characteristic. Therefore, compared to the current case, the lift and drag forces in the wave–current case increase in S2, but decrease in other porous structures. Moreover, S5, with the thickest porous coating showed the maximum heat transfer rate. Porous materials with low permeability decrease the impact of e* on heat transfer. However, the vortex-shedding patterns with thermal plumes become stronger with decreasing the Darcy number. The heat transfer rate of porous structures increases by about 42% as Da decreases from 10 to 0.1, and another 37% increase is observed at Da= 0.01, resulting in a total rise of 96% in the average Nusselt number (Nu¯). Therefore, the gap between the heat transfer rate of porous structures and the smooth cylinder (S1) increases by about 17%, 79%, and 126% at Da= 10, Da= 0.1, and Da= 0.01, respectively.
Research on flow characteristics of discharge pipe during reverse operation of bidirectional axial flow pump
Authors: Wang Lin , Chen Di , Tang Fangping , Liu Haiyu , Yan Bipeng
Published: January 2025

Bidirectional axial flow pumps are of growing importance in flood control and irrigation. Reverse operation is a common concern during the operation of bidirectional pumps. Therefore, this paper focuses on studying the flow state in the discharge pipe of a bidirectional pump operating in reverse at various flow rates, utilizing model testing and numerical simulation methods. Research shows that the spiral flow in the discharge pipe leads to the high head measurements. Moreover, reverse operation generates vortices in the discharge pipe, with greater vortex intensity and range occurring at lower flow rates, causing poor velocity distribution uniformity. The concentration of vortex kinetic energy and energy loss in the discharge pipe is primarily within a range of twice the impeller diameter. Furthermore, as the flow rate decreases, the pressure pulsation in the discharge pipe becomes unstable. At design and large flow rates, the pressure pulsations are mainly due to impeller rotation; however, running at a small flow rate results in low-frequency fluctuations in the discharge pipe, occurring at a cycle time 3.5 times the rotation frequency. This research holds both theoretical and practical significance for enhancing the operational stability and efficiency of bidirectional axial flow pumps.
La Bretagne ou « la magie du lieu » selon J.M.G. Le Clézio
Authors: Nielipowicz Natalia
Published: January 2025

This essay attempts to demonstrate Brittany as seen by Le Clézio. In presenting the land of the writer’s
ancestors, it relies heavily on a text described by himself as an ‶autobiographical tale″ Chanson bretonne (2020). The essay also refers to a polyphonic novel, Revolutions (2003), which deepens the representation of the Breton country by a historical stratum. In
line with geopoetic theories, the theme of the land does not stop in Le Clézio’s work at the level of description but attains the
status of a more metaphorical representation. I propose to enrich the geopoetic approach with the methods of the geocritical and
ecocritical approaches.
Measurement of resistivity of biofluids in the presence of an electrical double layer
Authors: Valladares Pérez José H , Márquez Islas Roberto , Sánchez Pérez Celia , García Valenzuela Augusto
Published: January 2025

Detecting alterations in the electrical response of human biofluids can provide valuable information in the early stages on pathological conditions in a patient. Developing techniques for obtaining rapid information on the electrical resistivity of common ionic biofluids by non-invasive techniques can improve medicare through a rapid and more precise diagnosis. In this work, we analyze the use of an electrical device consisting of a cell formed of flat parallel steel plates to measure the resistivity of these substances. When the electrical cell is filled with a biofluid an electrical double layer (EDL) is formed on the electrodes/biofluid interface. Then, we measure the electrical response and examine the general conditions under which the EDL does not interfere with the assesment of the biofluid’s resistivity. The electrical response is analyzed in terms of an equivalent circuit model. Also, a simplified theoretical model of a suspension of biological cells considering spherical particles with a membrane is discussed to validate measurements and theoretically exhibit the contribution of the cell’s membrane to the effective resistivity. We present measurements of the resistance of the electrical cell filled with electrolyte solutions, blood plasma, and diluted suspensions of erythrocytes in a hypotonic solution. Results show that the resistance of the electrical cell is sensitive to the volume density of biological cells suspended between the parallel plate electrodes, producing a signal with a high signal to noise ratio. From the measured resistance of a suspension of erythrocytes in a isotoinc solution and the simplified theoretical model, we estimate the value of the conductivity of the interior of the erythrocytes. The results show that measured resistance varies with blood samples and hemolysis progression. The device’s sensitivity to the number of erythrocytes passing between the electrodes makes it useful for measuring sedimentation kinetics.
The border effect in diamond microdosimeters and its impact on hadron therapy applications
Authors: Parisi Gabriele , Bianchi Lucrezia , Couture Pierre , Palitsin Vladimir , Fabbri Andrea , Schettino Giuseppe , Romano Francesco , Verona Claudio
Published: January 2025

The increasing interest in hadron therapy has heightened the need for accurate and reliable methods to assess radiation quality and the biological effectiveness of particles used in treatment. Microdosimetry has emerged as a key tool for this, demonstrating its potential, reliability, and suitability. In this context, solid-state microdosimeters offer technological advantages over traditional Tissue-Equivalent Proportional Counters, and recent advancements have further improved their performance and reliability. However, one critical challenge in solid-state microdosimetry is the so-called 'border effect', which can impact measurement accuracy. In this study, the border effect in diamond microdosimeters was thoroughly studied using Ion Beam Induced Charge (IBIC) analysis. The research, relying on experiments conducted at the Surrey Ion Beam Centre, developed an effective method to characterise and quantify the border effect. Geant4 Monte Carlo simulations were also employed to assess the impact of the border effect under typical proton therapy conditions, with a specific model developed and validated to reproduce this effect in simulations. Results showed potential significant variations of up to 40% in ȳF and 20% in ȳD values, highlighting the importance of accurately characterising the border effect and encouraging further research to mitigate its influence on microdosimetry measurements.