bluuebunny/crossref_metadata_2025 huggingface dataset:
Digital twin brain simulator for real-time consciousness monitoring and virtual intervention using primate electrocorticogram data
Authors: Takahashi Yuta , Idei Hayato , Komatsu Misako , Tani Jun , Tomita Hiroaki , Yamashita Yuichi
Published: February 2025

At the forefront of bridging computational brain modeling with personalized medicine, this study introduces a novel, real-time, electrocorticogram (ECoG) simulator, based on the digital twin brain concept. Utilizing advanced data assimilation techniques, specifically a Variational Bayesian Recurrent Neural Network model with hierarchical latent units, the simulator dynamically predicts ECoG signals reflecting real-time brain latent states. By assimilating broad ECoG signals from macaque monkeys across awake and anesthetized conditions, the model successfully updated its latent states in real-time, enhancing precision of ECoG signal simulations. Behind successful data assimilation, self-organization of latent states in the model was observed, reflecting brain states and individuality. This self-organization facilitated simulation of virtual drug administration and uncovered functional networks underlying changes in brain function during anesthesia. These results show that the proposed model can simulate brain signals in real-time with high accuracy and is also useful for revealing underlying information processing dynamics.
A deep learning-based system for automatic detection of emesis with high accuracy in Suncus murinus
Authors: Lu Zengbing , Qiao Yimeng , Huang Xiaofei , Cui Dexuan , Liu Julia Y. H. , Ngan Man Piu , Liu Luping , Huang Zhixin , Li Zi-Tong , Yang Lingqing , Khalid Aleena , Deng Yingyi , Chan Sze Wa , Tu Longlong , Rudd John A.
Published: February 2025

Quantifying emesis in Suncus murinus (S. murinus) has traditionally relied on direct observation or reviewing recorded behaviour, which are laborious, time-consuming processes that are susceptible to operator error. With rapid advancements in deep learning, automated animal behaviour quantification tools with high accuracy have emerged. In this study, we pioneere the use of both three-dimensional convolutional neural networks and self-attention mechanisms to develop the Automatic Emesis Detection (AED) tool for the quantification of emesis in S. murinus, achieving an overall accuracy of 98.92%. Specifically, we use motion-induced emesis videos as training datasets, with validation results demonstrating an accuracy of 99.42% for motion-induced emesis. In our model generalisation and application studies, we assess the AED tool using various emetics, including resiniferatoxin, nicotine, copper sulphate, naloxone, U46619, cyclophosphamide, exendin-4, and cisplatin. The prediction accuracies for these emetics are 97.10%, 100%, 100%, 97.10%, 98.97%, 96.93%, 98.91%, and 98.41%, respectively. In conclusion, employing deep learning-based automatic analysis improves efficiency and accuracy and mitigates human bias and errors. Our study provides valuable insights into the development of deep learning neural network models aimed at automating the analysis of various behaviours in S. murinus, with potential applications in preclinical research and drug development.
Drivers of critical metal enrichment in peralkaline magmas recorded by clinopyroxene zoning
Authors: Simpson Brenainn , Ubide Teresa , Spandler Carl
Published: February 2025

Highly sodic peralkaline magmas can reach hyper-enrichment in critical metals including rare earth elements (REE). We explore clinopyroxene zoning to track the evolution of peralkaline magmas and the mechanisms that trigger critical metal mineralisation, focusing on the Mesozoic Benolong Volcanic Suite in eastern Australia, which includes a zirconium + hafnium + niobium + tantalum mineralised subvolcanic sill. Major and trace element analysis of clinopyroxene across the volcanic field tracks continuous magma differentiation from diopside-hedenbergite to aegirine, associated with progressive enrichment of rare metals. Crucially, aegirine in the mineralised trachyte becomes sector-zoned and depleted in critical metals, which instead partition into latest-stage eudialyte. Association with vesiculated portions of the sill suggests that sector zoning is the product of undercooling which may be driven by degassing. Because volatiles increase the solubility of critical metals in silicate magmas, we suggest retention of volatiles and dynamic crystallisation conditions drive enrichment of critical metals in the Toongi deposit. Our data show that pyroxene chemistry and zoning can help track fertility in critical metals in peralkaline magmas.
Cyclopalladation of a covalent organic framework for near-infrared-light-driven photocatalytic hydrogen peroxide production
Authors: Rodríguez-Camargo Andrés , Terban Maxwell W. , Paetsch Martina , Rico Elio A. , Graf Daniel , Hirpara Radhika , Duppel Viola , Moudrakovski Igor , Etter Martin , Guijarro Néstor , Ochsenfeld Christian , Dinnebier Robert E. , Yao Liang , Lotsch Bettina V.
Published: February 2025

Covalent organic frameworks (COFs) have been developed as photosensitizers for photocatalytic energy conversion over the past decade; however, COF photocatalysts have yet to demonstrate the ability to harvest near-infrared light (above 760 nm, approximately 53% of the solar spectrum) for fuel or chemical conversion. In this work we introduce a post-synthetic functionalization strategy for COFs by incorporating a palladacycle directly into the COF backbone, extending the light absorption of an azobenzene-based COF into the near-infrared region. This approach enables homogeneous, atomically distributed palladium functionalization with a high loading of 12 wt% and without noticeable formation of palladium nanoparticles. The cyclopalladated COF, TpAzo-CPd, was used as a catalyst for photocatalytic hydrogen peroxide production under 810 nm illumination. This study demonstrates the use of COFs for near-infrared photocatalysis and opens the door to palladium-single-site COF catalysts for a wide range of chemical transformations.
TISSUE ANALYSIS BY VIBRATIONAL SPECTROSCOPY IN HIRSCHSPRUNG’S DISEASE: FEASIBILITY AND POTENTIAL AS A NEW INTRAOPERATIVE TOOL
Authors: COMBESCOT Cymoril , Piot Olivier , Untereiner Valérie , Durlach Anne , Laconi Francesco
Published: February 2025

Hirschsprung disease is a congenital anomaly characterised by an absence of innervation inf the colon. The current diagnosis, consisting in identifying the unfunctional part of the colon by histological examination...
Enhancing the magnetic properties of superparamagnetic iron oxide nanoparticles using hydrothermal treatment for magnetic hyperthermia application
Authors: Martins Carla , Rolo Catarina , Cacho Vanessa R. G. , Pereira Laura C. J. , Borges João Paulo , Silva Jorge Carvalho , Vieira Tânia , Soares Paula I. P.
Published: February 2025

Superparamagnetic iron oxide nanoparticles with enhanced magnetic properties were produced by combining a chemical process and heat treatment, resulting in improved heating effects and reduced cancer cell survival during magnetic hyperthermia assays.
Reversible doping and fine-tuning of the Dirac point position in the topological crystalline insulator Pb1−xSnxSe via sputtering and annealing process
Authors: Odobesko Artem , Jung Johannes , Szczerbakow Andrzej , Korczak Jędrzej , Story Tomasz , Bode Matthias
Published: February 2025

We show that sputter-annealing a multicomponent topological material (Pb1−xSnxSe) enables reversible tuning of the chemical potential while preserving its topological properties and achieving an atomically smooth surface.
Light driven water oxidation on silica supported NiO–TiO2 heteronanocrystals yields hydrogen peroxide
Authors: Muttakin Nurul , Varapragasam Shelton J. P. , Mia Rashed , Swadhen Mahfuz A. , Odlyzko Michael , Hoefelmeyer James D.
Published: February 2025

Light illumination of aqueous suspensions of supported NiO–TiO2 heteronanocrystals led to water oxidation to form hydrogen peroxide.
Hybrid approach to reconstruct nanoscale grating dimensions using scattering and fluorescence with soft X-rays
Authors: Lohr Leonhard M. , Ciesielski Richard , Truong Vinh-Binh , Soltwisch Victor
Published: February 2025

The hybrid approach of soft X-ray fluorescence scatterometry can reconstruct a nanoscale grating's actual line profile by utilizing a weighting parameter that accounts for the relative sensitivities of the combined complementary techniques.
Light harvesting and photoprotective states in the marine diatom Fragilariopsis sp.: functional implications of chlorophylls c1/c2 in the fucoxanthin–chlorophyll a/c-binding proteins (FCPs)
Authors: Andreou Charalampos , Varotsis Constantinos
Published: February 2025

Protonic connectivity between R31–Chl c2 acrylate during pH changes. Two forms (open ↔ closed) of R31–Chl c2 acrylate ion pair. The closed form has a short distance, d, between R31 hydrogen and Chl c2 acrylate oxygen, and the open form vice versa.
Highly efficient hydrogenation of furfural to furfuryl alcohol over Cu–Al2O3–ZnO catalyst
Authors: Zhang Junqi , Li Yongwang , Zhang Zhiwei , Wang Zheng , Zhang Jiaxing , Liu Shuai , Qin Yang , Zhu Bingxin , Zhang Tongxue , Wang Hongyu , Wang Fumin , Zhang Xubin
Published: February 2025

The composite metal oxide synthesized by etching achieved over 99% conversion of FAL and selectivity for FOL in mild conditions. Synergy of low-valent Cu and acidic sites ensures high performance, cost-effectiveness, and stability.
Sensitive detection of miR-21 and miR-25 in gastric adenocarcinoma patient serum using a SERS sensor based on AuNT and enzyme cleavage strategy
Authors: Chen Gaoyang , Tan Ming , Jia Long , Qian Yayun , Yin Hongjun , Zhu Jinhua
Published: February 2025

MicroRNA (miRNA) detection has significant application value for early cancer diagnosis.
A review on the role of deep eutectic solvents in mango (Mangifera indica) extraction
Authors: Rahman Ahmad Mukhlis Abdul , Bakar Amirul Ridzuan Abu , Yee Ang Qian , Zainudin Mohd Asraf Mohd , Daud Nik Muhammad Azhar Nik , Gunny Ahmad Anas Nagoor , Sarip Mohd Sharizan Md , Peron Ryan Vitthaya , Khairuddin Nurul Husna
Published: February 2025

The present review attempts to evaluate the applicability of deep eutectic solvents (DES) as a green technique for the extraction of phytochemicals from Mangifera indica L. and their therapeutic potential.
Correction: Synthesis of an exfoliated kaolinite–poly(urea–formaldehyde) nanocomposite
Authors: Tatang Hervé Barye , Mache Jacques Richard , Ngally Sabouang Cyrill Joël , Razafitianamaharavo Angelina , Gley Renaud , Kong Sakeo , Mbey Jean Aimé
Published: February 2025

Correction for ‘Synthesis of an exfoliated kaolinite–poly(urea–formaldehyde) nanocomposite’ by Hervé Barye Tatang et al., RSC Adv., 2025, 15, 3026–3039, https://doi.org/10.1039/D4RA08707K.
Polymer models of chromatin organization in virally infected cells
Authors: Fontana Andrea , Tafuri Fabrizio , Abraham Alex , Bianco Simona , Esposito Andrea , Conte Mattia , Vercellone Francesca , Pierno Florinda Di , Guha Sougata , Carluccio Ciro Di , Chiariello Andrea M.
Published: February 2025

Genome architecture is closely tied to essential biological functions, yet a complete understanding of the mechanisms governing DNA folding remains a significant challenge. Theoretical models based on polymer physics have been applied to decipher the complexity of chromatin architecture and uncover the physical processes shaping its structure. Importantly, recent findings suggest that certain viruses can alter the 3D organization of the host genome. In this review, we highlight recent advances in the development of polymer models used to study how chromatin 3D structure within a cell re-organizes following viral infection, with a particular emphasis on the SARS-CoV-2 virus, capable of altering genome organization of the host cell at different scales, including A/B compartments, TADs and gene-enhancer regulatory contacts.
Advances in nanobody multimerization and multispecificity: from in vivo assembly to in vitro production
Authors: Al-Seragi Mohammed , Chen Yilun , Duong van Hoa Franck
Published: February 2025

NANOBODIES® (Nbs) have emerged as valuable tools across therapeutic, diagnostic, and industrial applications owing to their small size and consequent ability to bind unique epitopes inaccessible to conventional antibodies. While Nbs retrieved from immune libraries normally possess sufficient affinity and specificity for their cognate antigens in the practical use case, their multimerization will often increase functional affinity via avidity effects. Therefore, to rescue binding affinity and broaden targeting specificities, recent efforts have focused on conjugating multiple Nb clones — of identical or unique antigen cognates — together. In vivo and in vitro approaches, including flexible linkers, antibody domains, self-assembling coiled coils, chemical conjugation, and self-clustering hydrophobic sequences, have been employed to produce multivalent and multispecific Nb constructs. Examples of successful Nb multimerization are diverse, ranging from immunoassaying reagents to virus-neutralizing moieties. This review aims to recapitulate the in vivo and in vitro modalities to produce multivalent and multispecific Nbs while highlighting the applications, advantages, and drawbacks tied to each method.
Keplerian molecular gas disk and black hole mass of NGC 4751
Authors: Osorno J. , Nagar N. , Richtler T. , Ramakrishnan V. , Finlez C. , Messias H. , Gultekin K. , Gebhardt K. , Teuben P.
Published: February 2025

We aim to measure the mass of the supermassive black hole (SMBH) in the S0 galaxy using CO J:3-2 emission from the 5 nuclear rotating molecular disk. We imaged the kpc-scale molecular gas disk in at 0 (∼28 pc) spatial and 28 spectral resolution in the CO J:3-2 emission line and neighboring continuum, with the Atacama Large Millimeter Array (ALMA). We used Hubble Space Telescope ( imaging and stellar and ionized gas kinematics at 100 pc to kpc-scales, derived from integral field spectroscopy, to determine the galaxy morphology and the circular velocity attributed to the stellar potential. We used the Markov chain Monte Carlo (MCMC) algorithm in the KINematic Molecular Simulation ( package to obtain the model parameters that best fit the observed molecular gas kinematics in the ALMA datacube. Strong CO emission was detected over radii of ∼0 to 5 with isolated CO clumps detected out to 7 The molecular disk kinematics is axisymmetric and rotation-dominated, with radial velocities between 400 and 660 a kinematic major axis position angle (PA) of 355 and an inclination close to 78 The intrinsic velocity dispersion is ∼ 16 and there is no evidence for significant non-rotational kinematics. The kinematic center of the disk coincides with the compact nuclear 345 GHz source. The SMBH sphere of influence (SOI) is well resolved along all position angles. The (rotation) velocity curve due to the stellar potential max radial ∼ 430 is determined by fitting the luminosity profile of in an (H-band) image from the Wide Field Camera 3 (WFC3) aboard and constraining the mass-to-light ratio (M/L) at this waveband using the molecular- and ionized-gas kinematics at radii ≳4 outside the SMBH SOI. Several fits, all using a distance (D) of 26.3 Mpc, but with variations in other input quantities, resulted in SMBH masses of 3.22--4.33 times 10^9 and M/L values of 1.1--2.3 in the F160W band. In each fit, the statistical errors of these values are on the level of a few percent. Based on the results of the multiple fits, we argued for and adopted a value of $3.3 10^9$ (D/26.3) for the black hole mass, along with a (constant with radius) M/L of 2.28/(26.3/D)^2 in the F160W band. We estimated the (one sigma) errors to be 20% in each of these. We find that the primary driver of the uncertainty (apart from distance) is the stellar potential in this dusty S0 galaxy. This CO-based mass is ∼2.4 times higher than a previous stellar-dynamics based SMBH mass measurement using the same distance. We argue that this new value is more robust given the clear and well resolved Keplerian-rotation dominated signature in the molecular disk, as well as its robust values of inclination (78 and PA (355 further supported by the consistency among derived values across different datasets and methods.
Peculiar velocities of galaxy clusters in a IllustrisTNG simulation based on mock observations of Sunyaev-Zel'dovich effects
Authors: Du Kaiyi , Shi Yong , Tao Wang , Shu Chenggang
Published: February 2025

Galaxy clusters are the largest self-gravitational systems in the Universe. They are valuable probes of the structure growth of the Universe when we estimate their peculiar velocities with the kinetic Sunyaev-Zel'dovich (kSZ) effects. We investigate whether there is a systematic offset between the peculiar velocities (v_ z,kSZ) estimated with the kSZ effect and the true velocities of halos. We first created mocks of the 2D maps of SZ effects in seven frequency bands for galaxy clusters spanning a broad range of masses in TNG 300-3. We then derived the line-of-sight (LOS) peculiar velocities of galaxy clusters by applying an analytical formula to fit the spectra of the SZ effect. We find that the analytical formula-fitting method tends to overestimate the peculiar velocities of galaxy clusters, regardless of whether they approach us or recede from us. However, when galaxy clusters larger than 500 km/s were excluded, the slopes of the relations between v_ z,kSZ and the real LOS velocities of galaxy clusters (v_ z,halo) were consistent with unity within the errors. Additionally, we further accounted for observational noise for different-aperture telescopes under different precipitable water vapor. The slopes for most cases are consistent with unity within the errors, and the errors of the slopes slightly increase with higher observation noise. The z,kSZ -v_ z,halo |$ exhibits no obvious trend with increasing concentration and M_ 200. It is noteworthy that the z,kSZ -v_ z,halo |$ is relatively high for galaxy clusters with strong active galactic nucleus feedback and high star formation rates. This indicates that these physical processes affect the cluster dynamic state and may reflect on the peculiar velocity estimated from the kSZ effect.
Polarization aberrations in next-generation Giant Segmented Mirror Telescopes (GSMTs)
Authors: Ashcraft Jaren N. , Anche Ramya M. , Haffert Sebastiaan Y. , Hom Justin , Millar-Blanchaer Maxwell A. , Douglas Ewan S. , Snik Frans , van Holstein Rob G. , Van Gorkom Kyle , Skidmore Warren , Zhang Manxuan
Published: February 2025

Context. Direct exo-earth imaging is a key science goal for astronomy in the next decade. This ambitious task imposes a target contrast of ≈10−7 at wavelengths from I to J-band. In our prior study, we determined that polarization aberrations can limit the achievable contrast to 10−5 to 10−6 in the infrared. However, these results assumed a perfect coronagraph coupled to a telescope with an ideal coating on each of the mirrors.

Aims. In this study we seek to understand the influence of polarization aberrations from segment-to-segment coating variations on coronagraphy and polarimetry.

Methods. We use the Poke open-source polarization ray tracing package to compute the Jones pupil of each GSMT with spatially- varying coatings applied to the segments. The influence of the resultant polarization aberrations is simulated by propagating the Jones pupil through physical optics models of coronagraphs using HCIPy.

Results. After applying wavefront control from an ideal adaptive optics system, we determine that the segment-to-segment variations applied limit the performance of coronagraphy to a raw contrast of approximately 10−8 in I-band, which is 2–3 orders of magnitude lower the target performance for high-contrast imaging systems on the ground. This is a negligible addition to the nominal polarization aberrations for ground-based systems. We further observe negligible degradation in polarimetric imaging of debris disks from segment-to-segment aberrations above and beyond the impact of nominal polarization aberration.
The Neumann condition for the superposition of fractional Laplacians
Authors: Dipierro Serena , Proietti Lippi Edoardo , Sportelli Caterina , Valdinoci Enrico
Published: February 2025

We present a new functional setting for Neumann conditions related to the superposition of (possibly infinitely many) fractional Laplace operators.
We will introduce some bespoke functional framework and present minimization properties, existence and uniqueness results, asymptotic formulas, spectral analyses, rigidity results, integration by parts formulas, superpositions of fractional perimeters, as well as a study of the associated heat equation.
Früherkennung und -behandlung der Borderline-Persönlichkeitsstörung
Authors: Feurer Emanuel , Kaess Michael , Cavelti Marialuisa
Published: February 2025

Die Borderline-Persönlichkeitsstörung (BPS) ist durch erhebliche Schwierigkeiten in der Impuls- und
Affektregulation sowie deutliche Auffälligkeiten im Selbstbild und in der Gestaltung von interpersonellen
Beziehungen charakterisiert. Bis heute ist die Meinung weitverbreitet, dass die BPS erst im
Erwachsenenalter diagnostiziert und behandelt werden kann. Demgegenüber stehen empirische Befunde, die
zeigen, dass sich die BPS in der Regel erstmals im Jugendalter manifestiert und bereits in dieser
Lebensphase zuverlässig diagnostiziert werden kann. Die frühzeitige Diagnosestellung ist Voraussetzung
für die Frühintervention, die darauf abzielt, negative Langzeitfolgen (wie z. B. Schulabbruch oder
soziale Isolation) für die betroffenen jungen Menschen zu verhindern. Dabei ist die Methode erster Wahl
die ambulante, störungsspezifische Psychotherapie.
Is(s)t mein Kind anders? Fütterstörungen in der Kinder- und
Jugendpsychiatrie
Authors: Martin Annick , Sant'Unione Sarah
Published: February 2025

Dieser Beitrag beschäftigt sich mit Diagnostik und Behandlung der frühkindlichen Fütterstörung, einem in
den verschiedenen Klassifikationssystemen unscharf und unterschiedlich repräsentierten Störungsbild. Aus
kinder- und entwicklungspsychiatrischer Sicht werden Ätiologie und Vorgehensweise geschildert. Hierbei
ist der pädiatrische Blick zur Mitbeurteilung differentialdiagnostisch zu bedenkender somatischer
Faktoren unabdingbar. Ein integratives Behandlungsvorgehen mit individueller Planung unter Einbezug
verschiedener Fachrichtungen im multidisziplinären Team ist für den Behandlungserfolg entscheidend.
Environmental Hazards and Male Fertility: Why Don't We Know More?
Authors: Mitsunami Makiko , Hart Jaime E. , Chavarro Jorge E.
Published: February 2025

Nearly all (97%) the studies in the recent literature addressing the relationship between environmental hazards and male fertility use at least one of three common study design strategies: recruiting men presenting to fertility centers (53%), evaluating only one environmental exposure at a time (87%), and using conventional semen quality parameters as the only study outcome (45%). While each of these study design features is logical, defensible, and has generated an enormous amount of information regarding the impact of the environment on male reproductive function, they may also be barriers to furthering our understanding. In this article, we examine in which ways each of these study design features limits progress on male fertility research and propose strategies to go beyond them. Rather than abandoning these strategies, we propose that they should be a starting point instead of the default strategy for the future of male fertility research to more fully understand how men's environmental exposures impact human fertility and human reproduction more generally.
Al2O3/in situ GaON gate dielectrics incorporated GaN MIS-HEMTs with stable VTH and significantly reduced interface state density
Authors: Luo Tian , Chen Sitong , Li Ji , Ye Fang , Yu Zhehan , Xu Wei , Ye Jichun , Guo Wei
Published: February 2025

This work reports a metal–insulator–semiconductor High-Electron-Mobility-Transistor (HEMT) with Al2O3/in situ GaON bi-layer gate dielectric for improved threshold voltage (VTH) stability and reduced interface state density. With a combination of in situ GaON and large bandgap Al2O3 on top of the recessed gate region, normally-off HEMT was achieved with high On/Off current (ION/IOFF) ratio of 109, low VTH hysteresis less than 60 mV, and low-interface trap density (Dit) in the range of 4 × 1011–2 × 1012 cm−2·eV−1. Thanks to the sharp GaN/oxide interface with narrow distribution of lattice constant, uniform strain distribution and significantly reduced trap density were obtained. More importantly, our proposed bi-layer gate dielectric is perfectly compatible with the conventionally utilized gate recessing technique compared to the conventionally utilized in situ SiNx, demonstrating itself as a promising candidate in GaN power devices.
Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors
Authors: Jana Subrata , Ghosh Arghya , Bhattacharjee Abhishek , Rani Dimple , Hossain Manoar , Samal Prasanjit
Published: February 2025

The accuracy of quasiparticle corrections in a single-shot G0W0 calculation relies heavily on the preceding eigensystem of density functional theory (DFT). An incorrect energy spectrum obtained from the DFT calculation can result in an inaccurate quasiparticle G0W0 bandgap. This study explicitly investigates the bandgaps of chalcopyrite semiconductors within G0W0, considering various DFT approximations, including semilocal, hybrid, and nonempirical screened dielectric-dependent hybrid (DDH) as the starting point for G0W0 calculation. The superiority of G0W0 on top of screened DDH is evident in achieving highly accurate bandgaps for chalcopyrite semiconductors. In addition, when the Bethe–Salpeter equation is solved, the optical absorption spectra derived from these calculations are remarkably precise. This study demonstrates that nonempirical G0W0@DDH serves as a cost-effective and precise tool for various applications related to chalcopyrite semiconductors, particularly in cases where a self-consistent GW (scGW) calculation is challenging.
Experimental and numerical study of stress wave generation and
attenuation in copper during laser shock peening
Authors: Mayer A. E. , Vshivkov A. N. , Plekhov O. A. , Manukhina K. D. , Rodionov E. S. , Mayer P. N.
Published: February 2025

A physically based model of laser shock peening is established and experimentally verified. The laser-induced generation of stress wave in the confined geometry is considered directly through the heating and evaporation of the surface layer of copper described by a wide-range equation of state. The structure and attenuation of the stress wave is described by the dislocation plasticity model. In the experimental part, copper plates of three different thicknesses (0.5, 0.8, and 1.0 mm) were irradiated by 11-ns (FWHM) 1064-nm laser with energy densities of 64, 95, 127, and 191 J/cm2, and the back free surface velocity histories were registered by means of photonic Doppler velocimetry. Consideration of different plate thicknesses allows us to decouple the effects of stress wave generation and attenuation and to verify independently the corresponding parts of the model. It is shown that the widely used Fabbro's model tends to underestimate the interface pressure pulse in copper because the stationary plasma expansion assumed in this model is established only after 30–60 ns of laser irradiation with a constant power density. The efficiency value of φ=1 in Fabbro's model is optimal to reproduce the interface pressure pulse at nanosecond irradiation in contrast to the efficiency value of φ=0.5, which is optimal to estimate the stationary level of pressure established for constant power density.
Gaussian FLOWERS: Wind-rose-based analytical integration of Gaussian wake model for extremely fast AEP estimation
Authors: Whittaker Caidan , LoCascio Michael J. , Martínez-Tossas Luis A. , Bay Christopher J. , Bastankhah Majid
Published: February 2025

A major cost in the study of wind farm layout optimization is the repeated evaluation of the annual energy production (AEP). The current approach to estimating AEP requires a large set of flow simulations to be performed that cover each discrete wind speed and direction combination contained within the wind rose, followed by a probability-weighted sum of the power production resulting from each simulation. Even with inexpensive engineering wake models, this numerical integration scheme can lead to high computational costs. In this paper, we derive an analytical formulation for estimating farm AEP across every wind direction, based on a Gaussian wake velocity model, which reduces the number of wind farm simulations to a single function evaluation. As a result, we find that the Gaussian-FLOWERS approach reduces the time for AEP calculations by more than two orders of magnitude with a small trade-off in accuracy when compared to a conventional approach. This massive reduction in computation cost is useful to reduce overall costs in wind farm layout optimization studies.
Polarization-insensitive microwave power receiving composite array based on reflection phase gradient metasurfaces
Authors: Huang Yi-Zhe , Yang Qiang , Xiong Han , Zhang Huai-Qing
Published: February 2025

This paper presents a polarization-insensitive microwave power receiving composite metasurface array. The composite array consists of a reflection phase gradient metasurface array and a horizontal omnidirectional antenna, with a central operating frequency of 5.8 GHz. The reflection phase gradient metasurface array elements are insensitive to the polarization of the incident wave and are arranged radially around the array center. This configuration creates a radial reflection phase gradient that efficiently converts incident plane waves of different polarizations into surface waves converging toward the center. The surface wave energy is then extracted by the horizontal omnidirectional antenna and converted into direct current (DC) by a rectifier. Numerical simulations demonstrate that the composite array maintains effective surface wave excitation and propagation toward the center for both circularly polarized and various horizontally polarized plane waves, achieving a plane wave-to-surface wave conversion efficiency of 74.89%. Experimental validation shows that the proposed array achieves a maximum energy collection efficiency of 62.23% and an RF-DC conversion efficiency of 39.96% over a broad frequency range of 5.6–6.0 GHz. This study achieves polarization insensitivity while simultaneously enhancing the operational efficiency of microwave energy receivers. The results offer a valuable design reference for leveraging reflection phase gradient arrays in wireless power transfer applications.
Native antisite defects in h-BN
Authors: Li Song , Li Pei , Gali Adam
Published: February 2025

Hexagonal boron nitride (hBN) is an excellent host for solid-state single phonon emitters. Experimental observed emission ranges from infrared to ultraviolet. The emission centers are generally attributed to either intrinsic or extrinsic point defects embedded into hBN. Nevertheless, the microscopic structure of most of these defect emitters is uncertain. Here, through density-functional theory calculations, we studied the native antisite defects in hBN. We find that the neutral boron antisite might be a nonmagnetic single photon source with zero-phonon-line (ZPL) at 1.58 eV and such a line shape is often observed in experiments. Furthermore, the positively charged nitrogen antisite might be associated with a dim color center recently observed as a blue emitter with ZPL at 2.63 eV. These simple single substitution defects indicate the existence of out-of-plane phonon mode, which significantly affects the optical properties. Our results could provide useful information for the identification of quantum emitters in hBN.
Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols
Authors: Sunaga Ayaki
Published: February 2025

An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory. The torsional wavefunctions and parity-violating (PV) frequency shifts are obtained by using the exact quantum dynamics method. The potential energy curve and PV energy along the torsional coordinates are calculated using the extended atomic mean-field two-component Hamiltonian. The predicted PV frequency shift for the torsional transition of CFClBrOH is ∼100 times larger than that of the conventional C–F stretching mode of CHFClBr. The maximum PV frequency shift (3.2 Hz) is obtained in the CHBrIOH molecule.
Influences of duct parameters on the propulsion features and radiated noise of a pre-swirl stator pump-jet propulsor
Authors: Li Han , Zheng Sijie , Huang Qiaogao , Pan Guang , Ye Pengcheng
Published: February 2025

The duct is crucial for a pump-jet propulsor (PJP), deciding the flow channel, rotor design, hull matching, and dimensions, profoundly impacting the flow characteristics, propulsion, and noise. This paper utilizes the improved delayed detached eddy simulation for obtaining the high-fidelity flow and couples with the Ffowcs Williams–Hawkings equations for quantifying the radiated noise to discuss the influences of duct parameters on the performances and flow in the equivalent thrust condition. The results indicate that the duct parameters significantly affect the duct flow, such as the forward stagnation point and flow separation, ulteriorly the whole flow field and performance of the PJP. The gap size, inclination angle, inlet diameter, and outlet diameter of the duct show significant impacts, whereas the duct length and maximum thickness exert modest influences. When the inappropriate duct parameter causes the flow separation outside the duct passage, the propulsion drops, and noise notably increases. When the flow separation occurs inside the duct passage, though the propulsion performance slightly changes, the noise and thrust fluctuation increase significantly, even the magnitude order changes. When the flow separation does not occur around the duct, such as a large inclination angle or inlet diameter, which presents the high jet-speed ratio, the PJP achieves a higher propulsion performance but not low noise because the rotor generates a higher load and consistently high-intensity tip and wake vortices. The duct parameters that perform optimal propulsion do not coincide with the ones that generate minimal noise performance. These insights provide theoretical support for refining PJP configurations, aiming to enhance efficiency, reduce noise, or achieve a balance.
Dynamic excitons in organic light-emitting systems
Authors: Suzuki Katsuaki , Sakuda Eri , Tani Yosuke , Akiyama Midori , Albrecht Ken , Aizawa Naoya , Izawa Seiichiro , Kaji Hironori
Published: February 2025

Light-emitting molecules have been extensively studied due to their potential and wide variety of applications from optoelectronic devices to biomedical applications. To fully understand and rationalize the light-emitting process for innovation of next-generation applications, it is vital to reveal the dynamic behavior of excitons, where excited electronic states (locally excited, charge transfer, and charge separated states), spin multiplicity, and motion of atomic nucleus are interacting each other. Here, we will show our recent progress on light-emitting systems developed under the “Dynamic Exciton” project in Japan.
Hemodynamics of slip surfaces for thrombosis control in implanted cardiovascular devices
Authors: Choi Kieun , Yang Weiguang , Pak On Shun , Seo Jongmin
Published: February 2025

Percutaneous medical devices are preferred for the treatment of cardiovascular diseases due to their minimal intervention compared to surgery. However, complications such as thrombosis remain significant challenges. This study aims to investigate the hemodynamic effects of slip surfaces on pacemaker leads and coronary stents using computational fluid dynamics under physiological conditions. Two computational models were developed: a venous anatomical model with a pacemaker lead and a coronary artery model with a stent. Slip boundary conditions were applied to these devices, and we quantitatively analyzed critical hemodynamic parameters, including wall shear stress (WSS) and residence time (RT), which are associated with thrombosis and restenosis. The simulation results indicated that slip surfaces significantly improved these hemodynamic parameters. In the pacemaker model, slip surfaces increased WSS on the vessel wall in the region of interest by up to 1.17-fold and reduced RT by 41%. In the stent model, areas with low WSS decreased by up to 52%, while high RT regions decreased by 62%. Furthermore, the distance between the lead and the vessel wall in the pacemaker model was found to be a critical local variable affecting hemodynamics, indicating that slip surfaces may serve as a viable alternative where positional adjustments are clinically constrained. Similarly, in the stent model, slip surfaces reduced recirculation and moderated abnormal cellular activity. These effects are critical for preventing restenosis. These findings provide a foundation for developing more durable percutaneous medical devices, with potential economic benefits arising from reduced device-related complication rates and further extended device lifespan.
Recognition of Tollmien–Schlichting waves excited by acoustic disturbances using discrete wavelet transform
Authors: Cao Zhen , Li Dong , Li Peifan , Chen Shusheng , Wang Gang
Published: February 2025

Localized acoustic receptivity experiments are conducted on a two-dimensional flat plate in a low-turbulence wind tunnel. Discrete wavelet transform (DWT) is employed to detect and identify Stokes waves and Tollmien–Schlichting (T-S) waves within the boundary layer. The effects of disturbance frequency and roughness thickness on the amplitude of T-S waves are examined separately in a low-speed regime. The phase velocities of the T-S waves at each measurement location are validated and found to be in good agreement with theoretical predictions. Additionally, the velocity profiles of both T–S and Stokes waves closely matches those predicted by linear stability theory. Time–frequency analysis of the DWT signals is performed using the short-time Fourier transform, revealing a narrow frequency bandwidth. The error between the peak frequency of the T-S waves and the forcing frequency is found to be less than 5%. Local receptivity coefficients are estimated using an extrapolation method, which shows that at a dimensionless forcing frequency of 79.92, the receptivity growth rate in the streamwise direction is higher compared to that at a dimensionless frequency of 99.90. This novel method offers a more precise recognition of T-S waves, simplifying the measurement process compared to traditional pulsed sound techniques. It eliminates the need for ensemble averaging based on repeated measurements and improves the frequency resolution of the T-S waves.
TurbineNet: Advancing tidal turbine blade hydrodynamic performance prediction with neural networks
Authors: Xu Jian , Wang Longyan , Yuan Jianping , Wang Zilu , Zhang Bowen , Luo Zhaohui , Tan Andy C. C.
Published: February 2025

The efficient prediction of system performance is a critical aspect of engineering equipment design, with the traditional methods facing limitations such as high computational demands and precise experimental setups. In response to these limitations, neural network prediction models offer a promising solution due to their lightweight and efficient predictive capabilities. In this context, the evolution of deep learning and computer vision has significantly influenced engineering design applications, particularly in recognizing intricate three-dimensional (3D) structural features. This study addresses the challenges of rapidly and efficiently predicting the performance of horizontal axis tidal turbine (HATT) blades by leveraging artificial intelligence technology. The proposed solution, named TurbineNet, is a neural network specifically designed for predicting the hydrodynamic performance of complex 3D turbine blades. TurbineNet utilizes two descriptors to capture the mesh information and structural features, refining these features through mesh convolution layers. The model establishes a robust connection between the blade features and hydrodynamic performance parameters via two fully connected layers. Through extensive training and validation, TurbineNet demonstrates proficiency in processing and identifying intricate blade surface features, resulting in accurate predictions of HATT hydrodynamic performance. The study showcases the robustness of TurbineNet through extensive testing, revealing its ability to predict hydrodynamic parameters with a relative error of 2%. This exceptional performance positions TurbineNet as a valuable tool for predicting the hydrodynamic performance of complex 3D turbine blade structures, offering a reliable means for assessing engineering equipment performance.
An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids
Authors: Rubert-Albiol Raquel , Aranda Daniel , Ortí Enrique , Cerdá Jesús , Aragó Juan
Published: February 2025

The estimation of electronic couplings between diabatic states is crucial for the comprehension of electron transfer phenomena between molecular systems. Therefore, the development of efficient approximations that enable a very fast, yet accurate, estimation of electronic couplings is an important research goal in the context of organic semiconductors. The most popular methods (diabatization schemes, projection approximations, or methods using fragment molecular orbitals) usually involve the use of electronic structure calculations and can be computationally prohibitive if a large number of electronic coupling estimations is required. In this paper, we propose a novel strategy (CubeMap) to evaluate electronic couplings between molecular pairs in an extremely efficient manner. CubeMap employs the well-established linear relationship between the electronic coupling and the overlap integral between the corresponding molecular orbitals localized on the interacting molecules. In particular, CubeMap is based on the efficient calculation of the overlap integral in real space using molecular orbital grids of moderate size. The CubeMap efficiency partly comes from the fact that only a single electronic structure calculation of an individual molecule (reference geometry) is enough for the subsequent evaluation of overlap integrals and electronic couplings in multiple dimer dispositions. We show that CubeMap is particularly appealing to rapidly estimate the electronic coupling distributions in molecular crystals due to thermal fluctuations (dynamic disorder), which is an important effect for the accurate description of charge transport in organic semiconductors. Compared with the methods usually employed to evaluate electronic couplings, the CubeMap approach drastically reduces the computational cost by several orders of magnitude.
Mechanical degradation characteristics and permeability evolution law of coal under liquid nitrogen freeze–thaw cycles
Authors: Wang Shengcheng , Su Shanjie , Cai Feng , Li Hewan , Hou Peng , Teng Teng , Du Menglin , Li Yue , Li Haijiang , Jiang Xuan
Published: February 2025

Considering that liquid nitrogen (LN2) refracturing may become a potential coalbed methane extraction technology, this study systematically studied the changes in physical mechanics, permeability, and fracture behavior of coal treated with LN2 freeze–thaw using experimental methods such as uniaxial compression, acoustic emission monitoring, scanning electron microscope (SEM) and permeability testing, and three dimension (3D) cross-sectional scanning. The crack phase field model was used to reveal the thermal cracking mechanism of coal during the freeze–thaw process. Research has found that LN2 freeze–thaw can lead to the deterioration of the physical and mechanical properties of coal, and the deterioration effect increases with the increase in freeze–thaw cycles. In addition, this method effectively improves the degree of fragmentation and cross-sectional roughness of coal after damage, thereby enhancing the permeability of coal. Based on the numerical calculation results of the thermo-mechanical coupling phase-field model, it was found that the initiation and propagation of microcracks are mainly caused by temperature gradients and stress mismatches between mineral particles. In addition, compared to the freezing process, the size and area of microcracks that appear during the thawing process are larger. The overall research results have important guiding significance for the utilization of LN2 fracturing in coalbed methane mining.
Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters
Authors: Gururangan Karthik , Dutta Achintya Kumar , Piecuch Piotr
Published: February 2025

The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole–2-particle (4h–2p) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4h–2p), and its approximate form called DIP-EOMCCSD(T)(a)(4h–2p) have been formulated and implemented in the open-source CCpy package available on GitHub. The resulting codes work with both nonrelativistic and spin-free scalar-relativistic Hamiltonians. By examining the DIPs of a few small molecules, for which accurate reference data are available, we demonstrate that the DIP-EOMCCSDT(4h–2p) and DIP-EOMCCSD(T)(a)(4h–2p) approaches improve the results obtained using the DIP-EOMCC methods truncated at 3h–1p or 4h–2p excitations on top of the CC calculations with singles and doubles.
The maximum spreading of a shear-thinning fluid droplet impacting on solid surfaces
Authors: Sang Xianqian , An Tao , Wang Yihan , Chen Hao , Fang Haisheng
Published: February 2025

The maximum spreading diameter of shear-thinning fluid droplets impacting a solid surface is critical due to its important role in industrial applications. We have numerically simulated the shear-thinning fluid droplet impacting on a solid surface by phase-field method and investigated the maximum spreading ratio βmax. The shear rate is a crucial parameter for analyzing βmax of the shear-thinning fluid droplets. We observe variations in the shear rate during droplet spreading and find the shear rate increases as impact velocity increases and viscosity decreases. In addition, a new expression for the effective shear rate γ̇eff is proposed, which primarily depends on the shear rate in the high-shear rate region. Then, the maximum spreading of shear-thinning fluid droplets with various rheological parameters are investigated. The results indicate that the shear-thinning property affects droplet maximum spreading when the second critical shear rate is high and the shear-thinning fluid droplet can be regarded as a Newtonian droplet with a viscosity of infinite shear viscosity when the second critical shear rate is low. To determine whether the second critical shear rate is either high or low, the shear rate difference γ̇d is defined. The scaling of βmax for the shear-thinning fluid droplet is also proposed and can be applied to various rheological models for shear-thinning fluids.