bluuebunny/crossref_metadata_2025 huggingface dataset:
Self-Limiting Surface Leaching Stabilizes Ru-Based Catalysts for Acidic Water Oxidation
Authors: Liu Yang , Li Xiyu , Jang Haeseong , Wu Jianghua , Kim Min Gyu , Xi Xiaoke , Lei Zhanwu , Zhang Yuchen , Deng Yu , Yan Wensheng , Jiang Jun , Jiao Shuhong , Luo Jing-Li , Cao Ruiguo
Published: February 2025

Ru-based catalysts are a promising alternative to Ir-based catalyst for the acidic oxygen evolution reaction (OER), but their poor long-term stability remains a significant challenge. Continuous leaching-induced loss of active...
The role of Beta zeolites in the selective single o-demethylation of alkyl-syringols to alkyl-methoxycatechols, a novel polymer building block class
Authors: Brandi Francesco , Al-Naji Alaa , Wu Xian , Sigh Rashmi , Trullemans Laura , Khalil Ibrahim , Xu Minrui , Marion Philippe , Mastroianni Sergio , Sels Bert
Published: February 2025

Syringyl moieties, the primary phenols in hardwood, are a valuable resource for bio-based product development, though their utility is constrained without effective catalytic de/functionalization. A promising approach is the single...
Sustainable bioproduction of triterpenoid sapogenins and meroterpenoids in a metabolically engineered medicinal mushroom
Authors: Azi Fidelis , Dai Xiaomei , Hong Yuxiang , Yin Liqing , Dong Mingsheng , Xu Peng
Published: February 2025

Metabolic engineering of a medicinal mushroom for sustainable bioproduction of oleanolic and ursolic acids and meroterpenoids. Oleanolic and ursolic acid production was enhanced by reconstructing the terpenoid backbone biosynthetic pathway.
Unzipped MWCNT/polypyrrole hybrid composites: a pathway to high-performance asymmetric supercapacitors
Authors: Simon Shilpa , Theresa Letcy V. , P. B. Sreeja
Published: February 2025

Unzipped MWCNTs (UzMWCNTs) were synthesized via a modified Hummer’s method. UzMWCNT/PPy achieved 944 F g−1 with 92% retention (5000 cycles). UzMWCNT/PPy//AC supercapacitors exhibited 400 F g−1 at 1 A g−1 with 95% retention, highlighting their energy storage potential.
Quantum transport simulations of monolayer β-AgI: a prospective nanochannel material in sub-1 nm gate-length MOSFETs
Authors: Husain Mudasser , Rahman Nasir , Lu Jing
Published: February 2025

This study examines quantum transport in monolayer β-AgI MOSFETs (sub-1 nm gate) using DFT + NEGF. The stable β-AgI monolayer, with a 2.18 eV bandgap, reduces leakage. Simulations confirm its potential for low-power nanoelectronics, meeting ITRS-2013.
Nanometer-sized nickel and cobalt doped forsterite synthesis for investigating critical element recovery from mafic and ultramafic rocks
Authors: Peterson Kelly A. , Bowden Mark E. , Rajan Bavan P. , Webb Tenley E. , Carven Bridgette N. , Kovarik Libor , Molnár Zsombor , Engelhard Mark H. , Taylor Sandra D. , Cordova Elsa A. , Wietsma Thomas W. , Mergelsberg Sebastian T. , Thompson Christopher J. , Kerisit Sebastien N. , Loring John S.
Published: February 2025

A synthesis method for nanosized forsterite (Mg2SiO4) doped with varying concentrations of Ni and Co has been developed to support studies of carbonation-based extraction and separation of Ni and Co from mafic and ultramafic rocks.
Mechanisms of Cu/DMAP Cocatalyzed and DMAP-Catalyzed C-N Decarboxylative Cross-Coupling Reactions
Authors: Zhao Ruisheng , Hao Chaomin , Liu Dan , Liu Zizhong , Bao Yong-Sheng
Published: February 2025

A general practical type of Cu/DMAP cocatalyzed and DMAP-catalyzed C-N decarboxylative cross-coupling (DCC) reactions of carboxylic acids (or carboxylates) and azdioformates, which can construct both C(sp2)-N and C(sp3)-N bonds, was...
Important applications of DNA nanotechnology combined with CRISPR/Cas systems in biotechnology
Authors: Huang Yuqi , Chen Zhongping , Huang Huacui , Ding Shijia , Zhang Mingjun
Published: February 2025

Schematic illustration of several synthetic forms of 2D and 3D DNA nanotechnology combined with CRISPR/Cas systems in biotechnology.
Overcoming the Energy-Water Nexus in Dry Regions - Water-Positive Production of Green Hydrogen Carriers and Base Chemicals: the DryHy project - Technical Aspects
Authors: Selmert Victor , Paschalidis Leandros , Kruse Nicolas , Dirkes Steffen , Kretzschmar Ansgar , Jerome Gbenga , Jung Carl , Xu Lu , Beltermann Nils , Tempel Hermann , Peters Roland , Samsun Remzi Can , Eichel Ruediger-A.
Published: February 2025

The application of Direct Air Capture (DAC) for extracting CO2 from the atmosphere has a great potential to reduce net CO2 emissions and help achieve climate goals. Besides storing the...
Addressing adoption barriers and accelerating market deployment of new technologies
Authors: Avery Greg , Bhatt Arpit , Upasani Shubhankar , Walzberg Julien , Tomon Avelino Andre Fernandes , DesVeaux Jason , Quang Pham John Minh , Carpenter Alberta
Published: February 2025

Adoption of emerging technologies can be difficult, but can be improved by using a framework that incorporates the relative environmental, social, and economic performance of that new technology, such as for enzymatic recycling of a polymer.
Oxidized covalent organic frameworks with enhanced local polarization for superior photocatalytic production of hydrogen peroxide
Authors: Pang Huaji , Tan Mengna , Guo Tao , Zhang Zhiguo , Zhu Yanqiu , Ding Chizhu , Wang Mingkui , Xiang Yonggang , Huang Dekang
Published: February 2025

A post-oxidation strategy was employed to significantly modulate the polarity of a thiophene based, non-substituted quinoline linked COF, enhancing its photocatalytic hydrogen peroxide production in an aqueous solution of furfuryl alcohol.
Bi-Doped Co3O4 Nanosheets for Nitrate to Ammonia with Near 100% Faradaic Efficiency
Authors: He Xiaoxia , Wang Ping , Liao Moyu , Zeng Xin , Duan Qiling , Dai Zhongxu
Published: February 2025

Electrocatalytic nitrate reduction reaction (NO3-RR) represents a feasible approach for carbon-free synthesis of NH3 at room temperature. Nevertheless, the NO3-RR encounters considerable challenges attributed to the multi-proton and electron transfer...
Synthesis of Triamine-Functionalized Rigid Crosslinkers for Material Science
Authors: Braidi Niccolò , Hernández Aitor , Scurani Giulia , Parenti Francesca , Badi Nezha , Du Prez Filip E.
Published: February 2025

In this study, a primary amine-terminated star-shaped polystyrene (PS) was synthesized using an Activators Regenerated by Electron Transfer Atom Transfer Radical Polymerization (ARGET ATRP) protocol, yielding products with low dispersity...
Ecofriendly metal-free olefins epoxidation and alcohol oxidation by in situ generated poly(peroxybenzoic acid) as a heterogeneous recyclable catalyst under mild conditions: an in-depth mechanistic study
Authors: Mahmoudi Boshra , Kazemnejadi Milad
Published: February 2025

A mild, metal free and selective method has been developed for the alcohol oxidation and olefin epoxidation using PBA/H2O2 catalytic system.
A Bi(III)-based halide with near-unity photoluminescence quantum yield as blue-light-excited red phosphor for WLED
Authors: Huang Dandan , Ablez Abdusalam , Zhuang Tinghui , Lin HaoWei , Deng Zhonghua , Du Kezhao , Wang Zeping , Huang Xiao-Ying
Published: February 2025

In recent years, inorganic-organic hybrid metal halides (IOMHs) have attracted wide attention in the field of white light-emitting diodes (WLEDs) due to their advantages of high-efficiency broadband emission, high photoluminescence...
The SRG/eROSITA All-Sky Survey. Weak lensing of eRASS1 galaxy clusters in KiDS-1000 and consistency checks with DES Y3 and HSC-Y3
Authors: Kleinebreil F. , Grandis S. , Schrabback T. , Ghirardini V. , Chiu I. , Liu A. , Kluge M. , Reiprich T.H. , Artis E. , Bahar Y.E. , Balzer F. , Bulbul E. , Clerc N. , Comparat J. , Garrel C. , Gruen D. , Li X. , Miyatake H. , Miyazaki S. , Ramos-Ceja M.E. , Sanders J. , Seppi R. , Okabe N. , Zhang X.
Published: February 2025

We aim to participate in the calibration of the X-ray photon count rate to halo mass scaling relation of galaxy clusters selected in the first eROSITA All-Sky Survey on the western Galactic hemisphere (eRASS1) using weak-lensing (WL) data from the fourth data release of the Kilo-Degree Survey (KiDS-1000) . We therefore measured the radial shear profiles around eRASS1 galaxy clusters using background galaxies in KiDS-1000 as well as the cluster member contamination. Furthermore, we provide consistency checks with the other stage-III weak-lensing surveys that take part in the eRASS1 mass calibration the Dark Energy Survey Year 3 (DES Y3) and Hyper Suprime-Cam Year 3 (HSC-Y3) as KiDS-1000 has overlap with both surveys. We determined the cluster member contamination of eRASS1 clusters present in KiDS-1000 based on background galaxy number density profiles, where we accounted for the optical obscuration caused by cluster galaxies. The extracted shear profiles, together with the result of the contamination model and the lens sample selection, were then analysed through a Bayesian population model. We calibrated the Define abbreviations upon first use. This should be done once in the abstract and once in the body for any abbreviations that appear in both sections.*** WL mass bias parameter by analysing realistic synthetic shear profiles from mock cluster catalogues. Our consistency checks between KiDS-1000 and DES Y3 and HSC-Y3 include the comparison of contamination-corrected density contrast profiles and amplitudes Addition OK?*** by employing the union of background sources around common clusters as well as the individual scaling relation results. We present a global contamination model for eRASS1 clusters in KiDS-1000 and the calibration results of the X-ray photon count rate to halo mass relation. The results of the WL mass bias parameter b_ obtained through mock observations show that hydro-dynamical modelling uncertainties only play a sub-dominant role in KiDS-1000. The uncertainty of the multiplicative shear bias dominates the systematic error budget at low cluster redshifts, while the uncertainty of our contamination model does so at high ones. The crosschecks between the three WL surveys show that they are for the most part statistically consistent with each other. This enables, for the first time, cosmological constraints from clusters calibrated by three state-of-the-art weak-lensing surveys.
Science Using Single-Pulse Exploration with Combined Telescopes. I. The mode switching, flaring, and single-pulse morphology of PSR B1822-09
Authors: Jankowski F. , Griessmeier J.-M. , Surnis M. , Theureau G. , Petri J.
Published: February 2025

Radio pulsars exhibit a plethora of complex phenomena at the single-pulse level. However, the intricacies of their radio emission remain poorly understood. We aim to elucidate the pulsar radio emission by studying several single-pulse phenomena, how they relate, and how they evolve with observing frequency. We intend to inspire models for the pulsar radio emission and fast radio bursts. We set up an observing programme called the SUSPECT project running at the Nançay Radio Observatory telescopes in France (10--85 MHz, 110--240 MHz, and 1.1--3.5 GHz) and the upgraded Giant Metrewave Radio Telescope (uGMRT) in India. This first paper focuses on high sensitivity data of PSR B1822-09 obtained with the uGMRT between 550 and 750 MHz. The pulsar has precursor (PC), main pulse (MP), and interpulse (IP) emission and exhibits mode switching. We present its single-pulse stacks, investigate its mode switching using a hidden Markov switching model, and analyse its single-pulse morphology. PSR B1822-09's pulse profile decomposes into seven components. We show that its mode switching is well described using a hidden Markov switching model operating on single-pulse profile features. The pulsar exhibits at least three stable emission modes, one of which is a newly discovered bright flaring Bf-mode. We confirm that the PC and MP switch synchronously to each other and both asynchronously to the IP, indicating information transfer between the polar caps. Additionally, we performed a fluctuation spectral analysis and discovered three fluctuation features in its quiescent Q-mode emission, one of which is well known. We conclude that the latter feature is due to longitude-stationary amplitude modulation. Finally, we visually classified the single pulses into four categories. We found extensive microstructure in the PC with a typical duration of 0.2--0.4 ms and a quasi-periodicity of 0.8 ms. There is clear evidence of mode mixing. We discovered low-intensity square-like pulses and extremely bright pulses in the MP, which suggest bursting. PSR B1822-09's PC resembles magnetar radio emission, while its MP and IP are canonical radio pulsar-like. Hence, the pulsar combines both attributes, which is rare. This work introduces several new data analysis techniques to pulsar astrophysics.
Bursty acceleration and 3D trajectories of electrons in a solar flare
Authors: Bhunia Shilpi , Hayes Laura A. , Ludwig Klein Karl , Vilmer Nicole , Maloney Shane A. , Gallagher Peter T.
Published: February 2025

During a solar flare, electrons are accelerated to non-thermal energies as a result of magnetic reconnection. These electrons then propagate upwards and downwards from the energy release site along magnetic field lines and produce radio and X-ray emission. On 11 November 2022, an M5.1 solar flare was observed by the Spectrometer/Telescope for Imaging X-rays (STIX) on board Solar Orbiter together with various ground- and space-based radio instruments. The flare was associated with several fine hard X-ray (HXR) structures and a complex set of metric radio bursts (type III, J, and narrowband). By studying the evolution of X-ray, extreme ultraviolet, and radio sources, we aim to study the trajectories of the flare-accelerated electrons in the lower solar atmosphere and low corona. We used observations from the STIX on board Solar Orbiter to study the evolution of X-ray sources. Using radio imaging from the Nançay Radio heliograph (NRH) and the Newkirk density model, we constructed 3D trajectories of 14 radio bursts. Imaging of the HXR fine structures shows several sources at different times. The STIX and NRH imaging shows correlated changes in the location of the HXR and radio source at the highest frequency during the most intense impulsive period. Imaging and 3D trajectories of all the bursts show that electrons are getting accelerated at different locations and along several distinct field lines. Some of the trajectories from the same origin show expansion on the order of 4 over a height of ∼110 Mm. The longitude and latitude extent of the trajectories are ∼30 and ∼152 arcsec. We find that the electrons producing HXR and radio emission have similar acceleration origins. Importantly, our study supports the scenario that the flare acceleration process is temporally and spatially fragmentary, and during each of these small-scale processes, the electron beams are injected into a very fibrous environment and produce complex HXR and radio emission.
Biases induced by retardance and diattenuation in the measurements of long-baseline interferometers
Authors: Perrin G.
Published: February 2025

The coherence of long-baseline interferometers is affected by the polarization properties of the instrument. This is a possible source of biases, which would need to be calibrated. The goal of this paper is to study the biases due to retardance and diattenuation in long-baseline interferometers. In principle, the results can be applied to both optical and radio interferometers. We derived theoretical expressions for biases on fringe contrast and fringe visibility phase for interferometers whose polarizing properties can be described by beam rotation, retardance, and diattenuation. The nature of these biases are discussed for natural light, circular and linear polarization, and partially polarized light. Expansions were obtained for small degrees of polarization, small differential retardance, and small diattenuation. The biases on fringe contrasts were already known. It is shown in this paper that retardance and diattenuation are also sources of bias on the visibility phases and derived quantities. In some cases, the bias is zero (for non-polarizing interferometers with natural or partially circulary polarized light.) If the retardance is achromatic, differential phases are not affected. Closure phases are not affected to the second order for an interferometer with weak diattenuation and weak differential retardance and for moderately polarized sources whatever the type of light. Otherwise, a calibration procedure is required. It has been shown that astrometric measurements are biased in the general case. The bias depends on both the polarization properties of the interferometer and on the $(u,v)$ sampling. In the extreme case where the samples are aligned on a line crossing the origin of the spatial frequency plane, the bias is undetermined and can be arbitrarily large. In all other cases, it can be calibrated if the polarizing characteristics of the interferometer are known. In the case of a low differential retardance and low degree of polarization, the bias lies on a straight line, crossing the astrometric reference point. If the degree of linear polarization varies during the observations, then the astrometric bias has a remarkable signature, which describes a section of the line. For slightly polarizing interferometers, a fixed offset is added without changing the shape of the bias. A polarizing interferometer does generate bias on visibility contrast and visibility phase. The bias depends on the polarization characteristics of the source. In any case, the bias can be computed if the polarization characteristics of the interferometer are known. Astrometric biases can also be corrected and depend on the $(u,v)$ sampling achieved for the measurements.
Discovery of a persistent radio source associated with FRB 20240114A
Authors: Bruni G. , Piro L. , Yang Y.-P. , Palazzi E. , Nicastro L. , Rossi A. , Savaglio S. , Maiorano E. , Zhang B.
Published: February 2025

We present the discovery of a fourth persistent radio source (PRS) associated with a fast radio burst (FRB). Following previous indications of a candidate PRS associated with FRB,20240114A, we performed deep Very Long Baseline Array observations at 5 GHz to test the presence of a compact radio source within the uncertainty position of this FRB (±200 mas). We detected a component ∼50 mas northwards of the nominal position provided by the PRECISE collaboration. The corresponding radio luminosity together with the Faraday rotation measure provided by previous observations of the FRB locate this PRS in the expected region of the radio luminosity versus Faraday rotation measure relation for the nebular model, further supporting its validity. Comparison of the measured flux density with the values collected at a lower frequency by previous studies indicates a possible steepening of the radio spectrum in the 1--5 GHz range. Optical observations performed with the Large Binocular Telescope could reveal that the FRB and its PRS lie at ∼1 kpc from the centre of the host galaxy, which is a dwarf sub-solar metallicity starburst galaxy with a star-formation rate of ∼ 1 M_⊙; yr^ and a stellar mass of M∼10^8 M_⊙.
Signatures of simulated spiral arms on radial actions
Authors: Palicio P.A. , Recio-Blanco A. , Tepper-Garcia T. , Poggio E. , Peirani S. , Dubois Y. , McMillan P.J. , Bland-Hawthorn J. , Kraljic K. , Barbillon M.
Published: February 2025

Spiral arms play a key role in the evolution of disc galaxies, defining their morphology, star formation, chemistry, and dynamics. Among their various implications, it has been observed in the Milky Way disc that the distribution of Gaia Data Release 3 (DR3) radial actions exhibits structures that might be related to the spiral arms. Our goal is to investigate the relationship between regions of low radial action identified in simulated discs and the location of the spiral arms, such as that suggested for the Galaxy in previous studies For a sample of 23 simulated spiral galaxies, we modelled the axisymmetric component of their gravitational potential to compute the radial action of their stellar particles using the Stäckel fudge. The spatial distribution of the radial action was then compared to the location of the spiral arms, identified as overdensities in the stellar surface density using a kernel density estimator. Our analysis reveals a strong correlation between the radial action distribution and the spiral arms in 18 of 23 simulated galaxies. However, notable discrepancies are observed in the remaining five, since they are profoundly out-of-equilibrium systems, such as galaxies influenced by external interactions or spiral arms still in the process of winding up. Additionally, spiral arms are consistently traced across young, intermediate, and old stellar populations (≥3 Gyr) in most simulations, suggesting that they are supported by stars spanning a broad age range. We have confirmed that, in general, there is a tendency for spatial correlation between spiral arms and stellar populations featuring low values of the radial action as discussed in the literature using Gaia DR3 data . However, discrepancies between features in the radial action distribution and the spiral structure can be interpreted as signatures of recent disturbances, a scenario applicable to the Milky Way. Furthermore, populations at least as old as $3$ Gyr trace the spiral arms with no significant misalignment across age bins, suggesting a possible theoretical interpretation of the observations obtained with Gaia data. A linear relation between the maximum value of the radial action of the spiral arms and the vertical scale-length is found, which is also satisfied by the Milky Way.
Spectral dependency of pulsed GHz electromagnetic emission from Hall thrusters on discharge current oscillations
Authors: Réot F. , Liard L. , Gaboriau F. , Mazières V. , Pascal O.
Published: February 2025

Radiation emitted from Hall thrusters in the GHz range has been observed to occur as short pulses. The origin of this emission is still unclear and raises questions of both physical understanding and electromagnetic compatibility between the thruster and the spacecraft. In this work, experimental investigations of a connection between the pulses appearance and characteristics, and low frequency oscillations of the discharge, are performed. They provide the first evidence for the existence of such a connection, especially on a spectral level. A dependency of both the pulses appearance and spectral components on the phase of breathing mode oscillations is shown. These spectral components also appear as essentially uncorrelated to the resonant frequencies of the metallic vacuum chamber. The observed spectral dependence with low-frequency oscillations of the discharge, in particular, is expected to give valuable insight into the physical mechanisms at the root of this emission.
Strain-induced flatbands in large-angle twisted bilayer graphene
Authors: Li Shifang , Shi Xizhi , Li Jin , He Chaoyu , Ouyang Tao , Tang Chao , Zhong Jianxin
Published: February 2025

Twisted bilayer graphene (TBG) has attracted widespread attention due to its unique and tunable properties. In this study, we systematically investigate the effects of in-plane biaxial tensile strain on the electronic properties of TBG with a twist angle greater than the magic angle by the tight-binding approach. Our results reveal that the energy bands near the Fermi level gradually narrow as the strain increases, resulting in a continuous decrease in Fermi velocity and the formation of flatbands. Especially, TBG with a larger twist angle requires a greater critical strain to achieve flatbands. The strain-induced flatbands exhibit a narrow bandwidth and vanishing Fermi velocity, similar to the band structures observed at the magic angle. Furthermore, the formation of these flatbands can be understood by the enhancement of charge localization and the competition between kinetic energy and interlayer hybridization energy during the strain process. Our findings present a potential avenue to produce flatbands in large-angle TBG, paving the way for further exploration and application in advanced materials science.
Bridge connectivity effects on photoinduced ground-state electron spin polarization
Authors: Shultz David A. , Marri Anil Reddy , Nogueira Andre M. , Mishra Vivek K. , Kirk Martin L. , van der Est Art
Published: February 2025

Transient electron paramagnetic resonance (TREPR) spectroscopy has been used to probe photoinduced electron spin polarization in the recovered ground states of four radical-elaborated (CAT)Pt(bpy) donor-acceptor complexes (CAT = catechol; bpy = 4,4′-di-tert-butyl-2,2′-bipyridine). These complexes are comprised of one or two S = 1/2 nitronyl nitroxide radicals attached through different phenylethynyl bridges to the 3- or 3,6 positions of the CAT donor. In this study, we demonstrate the effects of substitution patterns on the magnitude of the TREPR signal, thereby guiding future design principles for generating and understanding the origin of photoinduced electron spin polarization in these and related chromophores.
Application of the noncollinear Scalmani–Frisch formalism to current density functional theory
Authors: Franzke Yannick J. , Pausch Ansgar , Holzer Christof
Published: February 2025

We generalize the noncollinear formalism proposed by Scalmani and Frisch [J. Chem. Theory Comput. 8, 2193 (2012)] to include the particle and spin current densities for meta-generalized gradient approximations and local hybrid functionals. This allows us to fully include the impact of spin–orbit coupling in relativistic calculations and for applications to finite magnetic fields. For the latter, we use London atomic orbitals to ensure gauge origin invariance. It is shown that this formalism is superior to the more common canonical noncollinear approach in relativistic calculations, as it naturally includes all three spin current densities in the closed-shell limit and avoids the projection onto the spin magnetization vector. This is important to easily restore rotational invariance in this limit. In addition, the Scalmani–Frisch approach can be made numerically stable and may lead to a nonvanishing local magnetic torque. However, both formalisms are rotationally invariant for open-shell systems and in finite magnetic fields.
Modulation of nonlinearity and asymmetry in a spin–orbit torque driven artificial synapse
Authors: Mathew Arun Jacob , Mohan John Rex , Yamanaka Chisato , Shintaku Kazuki , Mohammadi Mojtaba , Awano Hiroyuki , Asada Hironori , Fukuma Yasuhiro
Published: February 2025

Unconventional computing schemes inspired by biological neural networks are being explored with ever growing interest to eventually replace traditional von Neumann architecture-based computation. Realization of such schemes necessitates the development of device analogs to biological neurons and synapses. Particularly, in spin-based artificial synapses, the spin–orbit torque (SOT) can be utilized for changing between multiple resistance states of the synapse. In this work, we demonstrate synaptic behavior, namely long-term potentiation and long-term depression in a ferrimagnet (GdFe) via SOT generated using a heavy metal (Pt). The dependence of the synapse-like output on the input parameters is extensively investigated. Synaptic arrays based on experimental results are simulated and used to perform the classification of a handwritten digit dataset. Correlating the classification accuracy with the experimentally observed synaptic behavior, the performance of the synapse is found to depend on the critical switching currents. Understanding the correlation between the input parameters and synaptic performance could accelerate the development of artificial spintronic synapses possessing high operation speed, nonvolatility and plasticity, thereby enabling efficient compute in-memory systems in the near future.
Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry
Authors: Weight Braden M. , Mandal Arkajit , Hu Deping , Huo Pengfei
Published: February 2025

We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized Spin-LSC and (ii) the partially linearized Spin-PLDM, are explored using the quasi-diabatic propagation scheme. We have performed dynamics simulations in four ab initio molecular models for which benchmark ab initio multiple spawning (AIMS) data have been published. We find that the spin-LSC and the previously reported symmetric quasi-classical (SQC) approaches provide nearly equivalent population dynamics. While we expected the more involved spin-PLDM method to provide superior accuracy compared to the other mapping-based approaches, SQC and spin-LSC, we found that it performed with equivalent accuracy compared to the AIMS benchmark results. We further explore the underpinnings of the spin-PLDM correlation function by decomposing its N2 density matrix-focused initial conditions, where N is the number of states in the quantum subsystem. Finally, we found an approximate form of the spin-PLDM correlation function, which simplifies the simulation and reduces the computational costs from N2 to N.
Piezo-strain induced nonvolatile control of magnetic skyrmion nonlinear dynamics for artificial synapse device applications
Authors: Wang Jiawei , Wang Xin , Li Yiting , Yu Guoliang , Qiu Yang , Li Yan , Zhu Mingmin , Zhou Hao-Miao
Published: February 2025

High-performance artificial synaptic devices that emulate the functions of biological synapses are crucial for advancing energy-efficient brain-inspired computing systems. Current studies predominantly focus on memristive devices, which achieve synaptic functions through nonvolatile electric current-assisted carrier modulation. However, these methods often suffer from excessive energy consumption. Here, a type of low-energy-consumption artificial synapse based on strain-mediated electric-field control of magnetic skyrmion's radius is demonstrated, where the energy consumption is 10 fJ per state and the non-volatility is achieved by local ferroelectric domain switching under bipolar electric fields. The proposed skyrmion-based synaptic device can replicate essential synaptic behaviors, including long-term potentiation (LTP), long-term depression (LTD), paired-pulse facilitation, paired-pulse depression, and spiking-time-dependent plasticity, aligning it closely with the biological synaptic system. The synaptic weight change and non-linearity of the artificial synapse are emulated by modulating the magnetic skyrmion's radius through precisely engineering the applied electric-field pulses. Simulation using the Modified National Institute of Standards and Technology database reveals that the pattern recognition rate decreases exponentially with increasing LTP/LTD non-linearity, quantifying the effect of the LTP/LTD non-linearity on the pattern recognition rate. This work underscores the potential of strain-mediated electric-field control of single skyrmion's radius as a groundbreaking approach for developing high density and low-energy consumption artificial synaptic devices.
Detailed definition of temperature for nonequilibrium thermodynamics: Essential for information and quantum thermodynamics
Authors: Kobayashi Hiroshi
Published: February 2025

The detailed definition of temperature has been the fundamental subject for the nonequilibrium thermodynamic theory essentially for information and quantum thermodynamic theories. The present definition of temperature is based on equilibrium thermodynamics because it is defined under the irreversible adiabatic condition using the local-equilibrium assumption. The temperature of a nonequilibrium state must be defined under the nonadiabatic condition for nature or the world. Nature is reversible in time in kinetics and phase transition. The world is irreversible in time in information and life under the second law of thermodynamics. The world is a temporal stage with an appropriate time scale upon the irreversible process of the universe with a vast time scale. The temperature in the world retaining information and life was defined under the nonadiabatic condition against that in the universe under the adiabatic condition. Information has an essential role in quantum thermodynamics through the quantum superposition principle, which enables us to carry out quantum computations.
Kinetic model for transport in granular mixtures
Authors: Avilés Pablo , Méndez David González , Garzó Vicente
Published: February 2025

A kinetic model for granular mixtures is considered to study three different non-equilibrium situations. The model is based on the equivalence between a gas of elastic hard spheres subjected to a drag force proportional to the particle velocity and a gas of inelastic hard spheres. As a first problem, the relaxation of the velocity moments to their forms in the homogeneous cooling state (HCS) is studied. Then, taking the HCS as the reference state, the kinetic model is solved by the Chapman–Enskog method, which is conveniently adapted to inelastic collisions. For small spatial gradients, the mass, momentum, and heat fluxes of the mixture are determined and exact expressions for the Navier–Stokes transport coefficients are obtained. As a third nonequilibrium problem, the kinetic model is solved exactly in the uniform shear flow (USF) state, where the rheological properties of the mixture are computed in terms of the parameter space of the mixture. In addition to the transport properties, the velocity distribution functions of each species are also explicitly obtained. To assess the reliability of the model, its theoretical predictions are compared with both (approximate) analytical results and computer simulations of the original Boltzmann equation. In general, the comparison shows a reasonable agreement between the two kinetic equations. While the diffusion transport coefficients show excellent agreement with the Boltzmann results, more quantitative differences appear in the case of the shear viscosity coefficient and the heat flux transport coefficients. In the case of the USF, although the model qualitatively captures the shear rate dependence of the rheological properties well, the discrepancies increase with increasing inelasticity in collisions.
Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL
Authors: Ambrogio Giacomo , Donà Lorenzo , Desmarais Jacques K. , Ribaldone Chiara , Casassa Silvia , Spiga Filippo , Civalleri Bartolomeo , Erba Alessandro
Published: February 2025

We discuss the implementation strategy, numerical accuracy, and computational performance of the acceleration of linear algebra operations through graphics processing units (GPUs) for the self-consistent field driver of the Crystal electronic structure package for solid state density functional theory simulations. Accelerated tasks include matrix multiplication, diagonalization, and inversion, as well as Cholesky decomposition. The scaling of the implemented strategy over multiple accelerating devices is assessed in the range of 1–8 GPUs per node and found to be remarkably regular. Tests are performed on three systems: α-quartz, a microporous zeolitic imidazolate framework (ZIF-8), and a giant mesoporous metal–organic framework (bio-MOF). Scaling with system size is investigated via supercells of increasing size of both α-quartz and ZIF-8 (up to 648 and 2208 atoms per cell, respectively). The bio-MOF model structure has 2808 atoms per cell, with 33 672 basis functions. We test the performance of the accelerated code with both generalized gradient approximation (GGA) and hybrid GGA exchange–correlation functionals. The efficiency of the new accelerated code is compared to the previous central processing unit (CPU)-only parallelization strategies based on MPI or MPI/OpenMP within either replicated or distributed memory (i.e., massively parallel) approaches. Such a comparison highlights how the new GPU-accelerated code enables calculations on large systems at a significantly reduced computational cost relative to CPU-only strategies. For instance, we find that for the bio-MOF system, the computing time of the linear algebra tasks from a single GPU is comparable to that from the reference approach in the range of 512–1024 CPU cores and 4–8 nodes.
Valley polarization in two-dimensional zero-net-magnetization magnets
Authors: Guo San-Dong
Published: February 2025

Valleytronics in two-dimensional (2D) zero-net-magnetization magnets exhibits ultradense and ultrafast potential due to their intrinsic advantages of zero stray field and terahertz dynamics. The zero-net-magnetization magnets mainly include PT-antiferromagnet [the joint symmetry (PT) of space inversion symmetry (P) and time-reversal symmetry (T)], altermagnet, and fully compensated ferrimagnet. In these magnets, achieving controllable valley polarization is extremely important to the application of valleytronics. In this perspective article, we provide some possible design strategies to achieve valley polarization and spin-splitting in 2D zero-net-magnetization magnets. Furthermore, the anomalous valley Hall effect can be achieved in these zero-net-magnetization magnets. These proposed design strategies can encourage more theoretical and experimental works to explore valley polarization in these eminent magnets.
Optimization of the annealing procedure for thermoplastic polyurethane systems using in situ dynamic mechanical analysis
Authors: Rahimzadeh Rasoul , Flanders Margaret , Manas-Zloczower Ica
Published: February 2025

Thermoplastic polyurethanes (TPUs) are versatile polymers widely used in various industries due to their lightweight and good chemical and abrasion resistance properties. However, their high-temperature mechanical performance remains a challenge, limiting their potential to replace metal counterparts. Annealing offers a cost-effective approach to enhance TPUs' high-temperature properties by promoting microphase separation, yet optimizing annealing parameters such as temperature and duration is critical for maximizing performance. This study employs an innovative in-situ dynamic mechanical analysis technique to optimize annealing conditions for a commercially available TPU. The high sensitivity of DMA to viscoelastic changes enabled real-time monitoring of storage modulus (E′) during isothermal annealing at temperatures ranging from 120 to 160 °C for up to 8 hours. The Avrami equation was used to model and extrapolate the time-dependent exponential growth of E′, providing insights into the kinetics of microphase separation. The optimal annealing duration was determined as the time required to reach 95% of the maximum achievable phase separation extent [PSE(t∞)] at each temperature. Modeling results revealed that PSE(t∞) increased with annealing temperature up to 140 °C, but declined at higher temperatures, likely due to hydrogen bond dissociation and phase mixing. Thermomechanical testing of annealed samples confirmed the highest performance improvement for TPU annealed at 140 °C, validating the model predictions. This study establishes a robust framework for optimizing annealing conditions, demonstrating the importance of precise control over temperature and time in tailoring the thermomechanical properties of TPUs for demanding applications.
Protective role of parenthood on age-related brain function in mid- to late-life
Authors: Orchard Edwina R. , Chopra Sidhant , Ooi Leon Q. R. , Chen Pansheng , An Lijun , Jamadar Sharna D. , Yeo B. T. Thomas , Rutherford Helena J. V. , Holmes Avram J.
Published: February 2025

The experience of human parenthood is near ubiquitous and can profoundly alter one’s body, mind, and environment. However, we know very little about the long-term neural effects of parenthood for parents themselves, or the implications of pregnancy and caregiving experience on the aging adult brain. Here, we investigate the link between the number of children parented and age on brain function in 19,964 females and 17,607 males from the UK Biobank. In both females and males, parenthood was positively correlated with functional connectivity, such that higher number of children parented was associated with higher connectivity, particularly within the somato/motor network. Critically, the spatial topography of parenthood-linked effects was inversely correlated with the impact of age on functional connectivity across the brain for both females and males, such that the connections that were positively correlated with number of children were negatively correlated with age. This result suggests that a higher number of children is associated with patterns of brain function in the opposite direction to age-related alterations. Overall, these results indicate that the changes accompanying parenthood may confer benefits to brain health across the lifespan, altering aging trajectories, consistent with animal models of parenthood and preliminary findings of “younger-looking” brain structure in human parents. Observing this effect in both females and males implicates the caregiving environment, rather than pregnancy alone, and highlights the importance of future work to disentangle the underlying mechanisms related to the direct impact of caregiving, the indirect impact of the environment, and the result of covarying sociodemographic factors.
Direct control of electron spin at an intrinsically chiral surface for highly efficient oxygen reduction reaction
Authors: Wang Xia , Peralta Mayra , Li Xiaodong , Möllers Paul V. , Zhou Dong , Merz Patrick , Burkhardt Ulrich , Borrmann Horst , Robredo Iñigo , Shekhar Chandra , Zacharias Helmut , Feng Xinliang , Felser Claudia
Published: February 2025

The oxygen reduction reaction (ORR) in acidic media suffers from sluggish kinetics, primarily due to the spin-dependent electron transfer involved. The direct generation of spin-polarized electrons at catalytic surfaces remains elusive, and the underlying mechanisms are still controversial due to the lack of intrinsically chiral catalysts. To address this challenge, we investigate topological homochiral PdGa (TH PdGa) crystals with intrinsically chiral catalytic surfaces for ORR. Through spin-resolved photoemission spectroscopy and theoretical simulations, we show that both structural chirality and spin–orbit coupling are critical for inducing spin polarization at the surface of TH PdGa. As a result, TH PdGa achieves a kinetic current density over 100 times higher than the achiral PdGa (AC PdGa) at 0.85 V versus the reversible hydrogen electrode. This work underscores the pivotal role of spin polarization in enhancing acidic ORR activity and lays the groundwork for the rational design of chiral catalysts for spin-dependent catalysis.
The RNA-binding protein RBPMS inhibits smooth muscle cell–driven vascular remodeling in atherosclerosis and vascular injury
Authors: Du Jianlin , Yuan Xin , Wang Jiajia , Zhang Lujun , Tan Fangyan , Hu Tianyang , Li Xingsheng , Liu Fan , Ran Haitao , Wang Zhigang , Li Yongyong , Feng Yuxing , Melgiri N. D. , Cao Yu , Jiang Lihong , Huang Rongzhong , Sun Yang
Published: February 2025

Atherosclerosis and vessel wall trauma induce vascular smooth muscle cell (VSMC) phenotypic modulation, leading to plaque cap growth and postintervention restenosis. Our systems biology approach identified RNA binding protein, mRNA processing factor (
RBPMS
) as a conserved, VSMC-specific gene associated with VSMC modulation in atherosclerosis.
RBPMS
gene expression positively correlates with VSMC contractile markers in human and murine atherosclerotic arteries as well as in two vascular injury models during the postinjury intimal hyperplasia phase. RBPMS promotes contractile VSMC differentiation, reduces plaque cap development in high-fat diet-fed apolipoprotein E-null (
ApoE
−/−
) murine atherosclerotic arteries, and inhibits intimal hyperplasia. Mechanistically, the RBPMS protein interacts with the myocardin (
MYOCD
) pre-mRNA and enhances
MYOCD_v3
/
MYOCD_v1
transcript balance through alternative exon 2a splicing. RBPMS promotes the VSMC contractile phenotype and reduces their fibroproliferative activity in a MYOCD_v3a-dependent manner. RBPMS enhances
Myocd_v3
/
Myocd_v1
transcript balance in both atherosclerotic and injured vessels. RBPMS may inhibit VSMC-driven plaque cap development and intervention-induced restenosis.
Linking DNA-packing density distribution and TAD boundary locations
Authors: Meng Luming , Sheong Fu Kit , Luo Qiong
Published: February 2025

DNA is heterogeneously packaged into chromatin, which is further organized into topologically associating domains (TADs) with sharp boundaries. These boundary locations are critical for genome regulation. Here, we explore how the distribution of DNA-packing density across chromatin affects the TAD boundary locations. We develop a polymer-physics-based model that utilizes DNA accessibility data to parameterize DNA-packing density along chromosomes, treating them as heteropolymers, and simulates the stochastic folding of these heteropolymers within a nucleus to yield a conformation ensemble. Such an ensemble reproduces a subset (over 60%) of TAD boundaries across the human genome, as confirmed by Hi-C data. Additionally, it reproduces the spatial distance matrices of 2-Mb genomic regions provided by FISH experiments. Furthermore, our model suggests that utilizing DNA accessibility data alone as input is sufficient to predict the emergence and disappearance of key TADs during early T cell differentiation. We show that stochastic folding of heteropolymers in a confined space can replicate both the prevalence of chromatin domain structures and the cell-to-cell variation in domain boundary positions observed in single-cell experiments. Furthermore, regions of lower DNA-packing density preferentially form domain boundaries, and this preference drives the emergence of TAD boundaries observed in ensemble-averaged Hi-C maps. The enrichment of TAD boundaries at CTCF binding sites can be attributed to the influence of CTCF binding on local DNA-packing density in our model. Collectively, our findings establish a strong link between TAD boundaries and regions of lower DNA-packing density, providing insights into the mechanisms underlying TAD formation.
The predictive power of intercultural sensitivity on preservice EFL teachers’ plurilingual and pluricultural
competence
Authors: Eren Ömer
Published: February 2025

Multilingualism is becoming more ubiquitous and studies on this nexus have proliferated, with a focus on
plurilingual individuals’ behaviors within their contexts of interaction. However, there is a paucity of research regarding the
effects of the intrinsic relationship between affective dimensions of culture and multilingualism. To address this research gap,
the current study investigated the predictive power of intercultural sensitivity on preservice EFL teachers’
(n = 241) plurilingual and pluricultural competence through quantitative and qualitative analyses. Several
regression analyses revealed that dimensions of intercultural sensitivity significantly predicted the variance in plurilingual and
pluricultural competence with medium explanatory power. Multivariate analyses examined the contributions of demographic variables
(gender, bilingualism vs. multilingualism, hometown, the sojourn experience) to the overall model, and findings indicated that the
sojourn experience contributed to higher plurilingual competence as well as higher self-confidence. Plurilingual individuals seem
to have higher pluricultural competence and are more attentive compared to bilinguals. However, gender and hometown did not reveal
a significant relationship. Participants’ reflections reiterated the findings through three main constructs: (1) Collectivist
Pluricultural Identity, (2) Emotions and Multilingual Awareness, and (3) Unitary Translanguaging Practices.