bluuebunny/crossref_metadata_2025 huggingface dataset:
Accurate magnetization modeling in multi-dimensional applications
Authors: Wang Yaohui , Yang Wenhui , Liu Feng , Wang Qiuliang
Published: January 2024

Many natural substances in nature exhibit magnetism, which has a significant impact on human life. However, accurately predicting, analyzing, and manipulating magnetic fields requires the use of precise mathematical simulation techniques. One such method is numerical modeling with element matrices, which is crucial for simulating and analyzing complex physical models. In conventional mesh-based modeling, there is always a residual error, and the accuracy of the solution can be greatly affected by the mesh density. This work proposed a new numerical modeling theory for the field of magnetics, which is based on specially designed points within an element. With this new computational framework, the mesh-dependence feature of the element matrix can be significantly reduced, allowing for more efficient convergence to the theoretical value with minimal differences. This method can handle a wide range of extreme physical conditions in both three-dimensional and two-dimensional scenarios, which are beyond the capabilities of conventional methods, and can provide highly accurate computational solutions. The proposed method is demonstrated through the passive shielding design of a 9.4 T whole-body magnetic resonance imaging superconducting magnet, and the concept design of an extremely weak magnetic field scientific facility with cross-scale geometry was exemplified by the proposed method.
Estimation of planar angles from non-orthogonal imaging
Authors: Kumar Akash , Chandraprakash C.
Published: January 2024

Photogrammetry-based methods are traditionally used to estimate the geometrical parameters using optical images. These methods employ specific equipment, computationally sophisticated and expensive algorithms, and utilize projective geometry to reconstruct real-life scenes up to a scale. In this work, we used a computationally less-expensive method for sparse reconstruction to estimate the planar angles using two-view geometry and linear algorithms from non-orthogonal images acquired by a smartphone camera. First, intrinsic camera parameters were determined. Next, scale-invariant feature transform was used to identify the correspondence points from each pair of images. Epipolar constraint was applied on all these points to determine the essential matrix using the eight-point algorithm. Thereafter, extrinsic camera parameters were estimated from the essential matrix and combined with the intrinsic matrix to get the camera projection matrix. Finally, linear triangulation was used to get the sparse point cloud representing the scene. Planar angles were estimated by backprojecting the chosen image points and applying simple vector algebra on the obtained 3D points. The method was successful in estimating the planar angles in less than 10 s on non-curved edges with an average error of 3% by using only ten images. Given the simplicity of methods used, this technique can be integrated into a smartphone for on-site measurements as well as large deformations.
Ballistic transport and spin-dependent anomalous quantum tunneling in Rashba–Zeeman and bilayer graphene hybrid structures
Authors: Acharjee Saumen , Boruah Arindam , Devi Reeta , Dutta Nimisha
Published: January 2024

In this work, we have studied the spin-dependent ballistic transport and anomalous quantum tunneling in bilayer graphene horizontally placed in between two Rashba–Zeeman (RZ) leads under external electric biasing. We investigated the transmission and conductance for the proposed system using scattering matrix formalism and the Landauer–Büttiker formula considering a double delta-like barrier under a set of experimentally viable parameters. We found that the transmission characteristics are notably different for up- and down-spin incoming electrons depending upon the strength of magnetization. Moreover, the transmission of up- and down-spin electrons is found to be magnetization orientation dependent. The maximum tunneling conductance can be achieved by tuning biasing energy and magnetization strength and choosing a material with suitable Rashba spin–orbit coupling (RSOC). This astonishing property of our system can be utilized in fabricating devices, such as spin filters. We found that the Fano factor of our system is 0.4 under strong magnetization conditions, while it reduces to 0.3 under low magnetization conditions. Moreover, we also noticed that the transmission and conductance significantly depend on the Rashba–Zeeman effect. Therefore, considering a suitable RZ material, the tunneling of the electrons can be tuned and controlled. Our result suggests that considering suitable strength and orientation of magnetization with moderate RSOC, one can obtain a different transmission probability for spin species under suitable biasing energy. These results indicate the suitability of the proposed system in fabrication of spintronic devices, such as spin filter, spin transistor, etc.
Decomposition mechanism of C4F7N/CO2 gas mixture based on molecular dynamics and effect of O2 content
Authors: Zhao Danchen , Yan Jing , He Ruixin , Geng Yingsan , Liu Zhiyuan , Wang Jianhua
Published: January 2024

C4F7N/CO2 gas mixtures have attracted extensive attention because of their excellent insulating properties and environmental friendliness. High electrical and thermal stability is an important indicator for evaluating their performance, but there have been few molecular dynamics studies of their decomposition mechanisms. In this study, using ReaxFF molecular dynamics simulations and quantum chemistry theory, the decomposition mechanism of a C4F7N/CO2 gas mixture and the effect of the O2 content on the decomposition of the mixture were simulated on the microscopic level. It was found that there are three main decomposition pathways of C4F7N molecules, of which the generation of C3F4N⋅ and CF3⋅ free radicals is the most likely to occur. COF2 is the main oxygen-containing product of the C4F7N/CO2 gas mixture, and its generation is significantly affected by the simulation time and temperature. COF2 can be regarded as the characteristic decomposition product of the C4F7N/CO2 gas mixture. The addition of O2 slightly promotes the decomposition of C4F7N, whereas the maximum decomposition rate of CO2 decreases by 0.3% and 1% after the addition of 2% and 8% O2, respectively. Relevant results of this research can provide a theoretical basis and guidance for research into the performance of C4F7N/CO2 gas mixtures and practical engineering applications of these mixtures in the future.
Mechanisms of ion transport in lithium salt-doped zwitterionic polymer-supported ionic liquid electrolytes
Authors: Tadesse Meron Y. , Zhang Zidan , Marioni Nico , Zofchak Everett S. , Duncan Tyler J. , Ganesan Venkat
Published: January 2024

Recent experimental results have demonstrated that zwitterionic ionogel comprised of polyzwitterion (polyZI)-supported lithium salt-doped ionic liquid exhibits improved conductivities and lithium transference numbers than the salt-doped base ionic liquid electrolyte (ILE). However, the underlying mechanisms of such observations remain unresolved. In this work, we pursued a systematic investigation to understand the impact of the polyZI content and salt concentration on the structural and dynamic properties of the poly(MPC) ionogel of our model polyZI ionogel, poly(2-methacryloyloxyethyl phosphorylcholine) [poly(MPC)] supported LiTFSI/N-butyl-N-methylpyrrolidinium TFSI base ionic liquid electrolyte. Our structural analyses show strong lithium–ZI interaction consistent with the physical network characteristic observed in the experiments. An increase in polyZI content leads to an increased fraction of Li+ ions coordinated with the polyZI. In contrast, an increase in salt concentration leads to a decreased fraction of Li+ ions coordinated with the polyZI. The diffusivities of the mobile ions in the poly(MPC) ionogel were found to be lower than the base ILE in agreement with experiments at T > 300 K. Analysis of ion transport mechanisms shows that lithium ions within the poly(MPC) ionogel travel via a combination of structural, vehicular diffusion, as well as hopping mechanism. Finally, the conductivity trend crossover between the poly(MPC) ionogel and the base ILE was rationalized via a temperature study that showed that the base ILE ions are influenced more by the variation of temperature when compared to the poly(MPC) ions.
The curious case of CO2 dissociation on Cu(110)
Authors: Singh Saurabh Kumar , Shirhatti Pranav R.
Published: January 2024

Dissociation of CO2 on copper surfaces is an important model system for understanding the elementary steps in catalytic conversion of CO2 to methanol. Using molecular beam-surface scattering methods, we measure the initial dissociation probabilities (S0) of CO2 on a flat, clean Cu(110) surface under ultrahigh vacuum conditions. The observed S0 ranges from 3.9 × 10−4 to 1.8 × 10−2 at incidence energies of 0.64–1.59 eV. By extrapolating the trend observed in the incidence energy dependence of S0, we estimate the lower limit of the dissociation barrier on terrace sites to be around 2 eV. We discuss these results in the context of what is known from previous studies on this system using different experiments and theoretical/computational methods. These findings are anticipated to be valuable for correctly understanding the elementary steps in CO2 dissociation on Cu surfaces.
Research on a novel water-cooling multi-cylinder magnetorheological transmission device
Authors: Xiao Lu , Chen Fei , Gu Xu , Li Aimin , Li Haopeng
Published: January 2024

Power transmission is an important application for magnetorheological (MR) fluid, and the cylinder-type power transmission device is a novel transmission form due to its high stability, higher transmission torque, and large ratio of power to mass. This work designed a novel multi-cylinder transmission device with a water-cooling channel because the MR transmission device, especially high-power MR transmission device, inevitably works in the high-temperature environment. Based on Ohm’s law and electromagnetism theory, the magnetic circuit in the novel MR transmission device is designed, and the magnetoresistance was calculated. The finite element method is used to analyze the magnetic field in the device to ensure that the magnetic field in the working gap of MR fluid is strong enough for the MR effects. The temperature of the MR fluid inside the device is analyzed by the finite element method in the natural cooling state and the water-cooling state, respectively, so as to obtain the performance of water cooling. The novel MR transmission device is manufactured to verify its power transmission capability and heat-dissipation performance. The experimental results show that the novel device can transmit a maximum torque of 70 N m, consistent with the rated torque. In addition, compared with natural cooling, the water cooling makes the temperature of the MR fluid to drop by 32.7% under the same working condition. This is the first time that the cooling channel is set up in the cylinder-type MR transmission device, which will provide a solution for the higher power transmission capacity by MR fluid.
Orientation-dependent atomic-scale mechanism and defect evolution in β-Ga2O3 thin film epitaxial growth
Authors: Zhang Jun , Zhao Junlei , Chen Junting , Hua Mengyuan
Published: January 2024

β-Ga2O3 has been subjected to intense research interest as an ultrawide bandgap semiconductor. The epitaxial growth technique of β-Ga2O3 thin films plays a fundamental and vital role in Ga2O3-based device fabrication. In this work, the epitaxial growth mechanisms of β-Ga2O3 on four low-Miller-index facets, (100), (010), (001), and (2¯01), are systematically explored using large-scale machine-learning molecular dynamics simulations at the atomic scale. The simulations reveal that the migration of the face-centered cubic stacking O sublattice plays a dominant role in the different growth mechanisms between the (100)/(010)/(001) and (2¯01) orientations. The resultant complex combinations of the stacking faults and twin boundaries are carefully identified and show good agreement with experimental observations and ab initio calculations. Our results provide useful insights into the gas-phase epitaxial growth of β-Ga2O3 thin films and suggest possible ways to tailor its properties for specific applications.
Exchange energies with forces in density-functional theory
Authors: Tancogne-Dejean Nicolas , Penz Markus , Laestadius Andre , Csirik Mihály A. , Ruggenthaler Michael , Rubio Angel
Published: January 2024

We propose exchanging the energy functionals in ground-state density-functional theory with physically equivalent exact force expressions as a new promising route toward approximations to the exchange–correlation potential and energy. In analogy to the usual energy-based procedure, we split the force difference between the interacting and auxiliary Kohn–Sham system into a Hartree, an exchange, and a correlation force. The corresponding scalar potential is obtained by solving a Poisson equation, while an additional transverse part of the force yields a vector potential. These vector potentials obey an exact constraint between the exchange and correlation contribution and can further be related to the atomic shell structure. Numerically, the force-based local-exchange potential and the corresponding exchange energy compare well with the numerically more involved optimized effective potential method. Overall, the force-based method has several benefits when compared to the usual energy-based approach and opens a route toward numerically inexpensive nonlocal and (in the time-dependent case) nonadiabatic approximations.
External field-driven property localization in liquids of responsive macromolecules
Authors: Moncho-Jordá Arturo , Groh Sebastien , Dzubiella Joachim
Published: January 2024

We explore theoretically the effects of external potentials on the spatial distribution of particle properties in a liquid of explicitly responsive macromolecules. In particular, we focus on the bistable particle size as a coarse-grained internal degree of freedom (DoF, or “property”), σ, that moves in a bimodal energy landscape, in order to model the response of a state-switching (big-to-small) macromolecular liquid to external stimuli. We employ a mean-field density functional theory (DFT) that provides the full inhomogeneous equilibrium distributions of a one-component model system of responsive colloids (RCs) interacting with a Gaussian pair potential. For systems confined between two parallel hard walls, we observe and rationalize a significant localization of the big particle state close to the walls, with pressures described by an exact RC wall theorem. Application of more complex external potentials, such as linear (gravitational), osmotic, and Hamaker potentials, promotes even stronger particle size segregation, in which macromolecules of different size are localized in different spatial regions. Importantly, we demonstrate how the degree of responsiveness of the particle size and its coupling to the external potential tune the position-dependent size distribution. The DFT predictions are corroborated by Brownian dynamics simulations. Our study highlights the fact that particle responsiveness can be used to localize liquid properties and therefore helps to control the property- and position-dependent function of macromolecules, e.g., in biomedical applications.
Stability and thinning of liquid jets in the presence of soluble surfactants
Authors: Li Jiayu , Manikantan Harishankar
Published: January 2024

The dynamics of many multiphase fluid systems involve the thinning and eventual break up of a slender fluid filament or a liquid jet. The interfacial instability that controls the rate of jet thinning depends on the relative magnitudes of capillary, viscous, and inertial stresses. Surfactants add an additional layer of physicochemical dynamics by reducing the surface tension of the interface and introducing reverse Marangoni flows in response to surface concentration gradients. Surfactants may also introduce an intrinsic surface rheology that affects jet thinning. Quantifying these effects has been a significant problem in chemical physics and a topic of key research interest. Recent studies have shown that insoluble surfactants delay thread thinning and suppress instabilities in Newtonian jets. However, the role of surfactant solubility in liquid jet stability is still unknown. In this work, we use linear stability analysis to quantitatively show the stabilizing effects of Marangoni stresses, surfactant adsorption and desorption time, and intermolecular forces upon adsorption. We highlight the seemingly indistinguishable way in which various surfactant properties result in the same outcome. We also identify a surface dissipative contribution that arises from the interplay of Marangoni flows with finite adsorption and desorption, which acts as an “apparent” surface viscosity. We verify predictions of our linear stability results against numerical simulations and conclude by noting that tuning surface activity and kinetics of adsorbed surfactants or particles can potentially suppress droplet formation, which is of significant impact in the printing industry and in the control of the spread of aerosols.
Quantifying the energy landscape in weakly and strongly disordered frictional media
Authors: Li Ming-Gen , Hu Meng , Fan Li-Ming , Bao Jing-Dong , Li Peng-Cheng
Published: January 2024

We investigate the “roughness” of the energy landscape of a system that diffuses in a heterogeneous medium with a random position-dependent friction coefficient α(x). This random friction acting on the system stems from spatial inhomogeneity in the surrounding medium and is modeled using the generalized Caldira–Leggett model. For a weakly disordered medium exhibiting a Gaussian random diffusivity D(x) = kBT/α(x) characterized by its average value ⟨D(x)⟩ and a pair-correlation function ⟨D(x1)D(x2)⟩, we find that the renormalized intrinsic diffusion coefficient is lower than the average one due to the fluctuations in diffusivity. The induced weak internal friction leads to increased roughness in the energy landscape. When applying this idea to diffusive motion in liquid water, the dissociation energy for a hydrogen bond gradually approaches experimental findings as fluctuation parameters increase. Conversely, for a strongly disordered medium (i.e., ultrafast-folding proteins), the energy landscape ranges from a few to a few kcal/mol, depending on the strength of the disorder. By fitting protein folding dynamics to the escape process from a metastable potential, the decreased escape rate conceptualizes the role of strong internal friction. Studying the energy landscape in complex systems is helpful because it has implications for the dynamics of biological, soft, and active matter systems.
Experimental realization of CoFeRuSn quaternary Heusler alloy for room temperature spintronic applications
Authors: Kumar Ravinder , Gupta Sachin
Published: January 2024

We synthesize CoFeRuSn equiatomic quaternary Heusler alloy using arc-melt technique and investigate its structural, magnetic, and transport properties. The room temperature powder x-ray diffraction analysis reveals that CoFeRuSn crystallizes in cubic crystal structure with small amount of DO3-disorder. The field dependence of magnetization shows non-zero but small hysteresis and saturation behavior up to room temperature, indicating soft ferromagnetic nature of CoFeRuSn. The magnetic moment estimated from the magnetization data is found to be 4.15 μB/f.u., which is slightly less than the expected Slater–Pauling rule. The deviation in the value of experimentally observed moment from the theoretical value might be due to small disorder in the crystal. The low temperature fit to electrical resistivity data shows the absence of quadratic temperature dependence of resistivity, suggesting half-metallic behavior of CoFeRuSn. The high Curie temperature and possible half-metallic behavior of CoFeRuSn make it a highly promising candidate for room temperature spintronic applications.
Nuclear quantum effects in the acetylene:ammonia plastic co-crystal
Authors: Thakur Atul C. , Remsing Richard C.
Published: January 2024

Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The structural and dynamic disorder in these materials can have a significant impact on the physical properties of the organic solid, necessitating a thorough understanding of disorder at the atomic scale. When these disordered phases form at low temperatures, especially in crystals with light nuclei, the prediction of material properties can be complicated by the importance of nuclear quantum effects. As an example, we investigate nuclear quantum effects on the structure and dynamics of the orientationally disordered, translationally ordered plastic phase of the acetylene:ammonia (1:1) co-crystal that is expected to exist on the surface of Saturn’s moon Titan. Titan’s low surface temperature (∼90 K) suggests that the quantum mechanical behavior of nuclei may be important in this and other molecular solids in these environments. By using neural network potentials combined with ring polymer molecular dynamics simulations, we show that nuclear quantum effects increase orientational disorder and rotational dynamics within the acetylene:ammonia (1:1) co-crystal by weakening hydrogen bonds. Our results suggest that nuclear quantum effects are important to accurately model molecular solids and their physical properties in low-temperature environments.
Low voltage cold and hot switching in nanoswitches cleaned by in situ oxygen plasma can achieve low stable contact resistance
Authors: Kumar Deepak , Walker Casey M. , de Boer Maarten P.
Published: January 2024

Reliable nanoswitch operation requires low contact voltages and stable electrical contact resistance (ECR). Surface cleanliness is crucial to prevent nanomechanical switch failure, which can occur due to the presence of insulating adventitious hydrocarbon films. In situ O2 plasma cleaning is effective but oxidizes metal surfaces. Here, the noble metal Pt, which forms PtOx, is employed to form electrodes. Previous studies report on PtOx electrical resistivity, but the effects of PtOx evolution at contacting interfaces due to electrical and mechanical stimuli have not been explored. This study investigates the impact of PtOx on ECR at low contact voltages under hot switching, cold switching, and mechanical cycling conditions. An increase in ECR upon plasma cleaning indicates the presence of a resistive PtOx layer. After hot and cold switch cycling at applied voltages of 300 mV or less, a low stable ECR is achieved. A higher contact voltage accelerates ECR stabilization. The results are consistent with PtOx film volatilization, which is primarily due to Joule heating rather than mechanical rupture. This investigation advances the understanding of interface evolution in plasma-cleaned nanoswitches.
Mitigation of gas entrainment in swirling free surface flows
Authors: Khan Faizan Ulla , Panchagnula Mahesh V.
Published: January 2024

Gas entrainment presents a safety challenge within sodium-cooled fast reactors. This problem is similar to two-phase free surface interactions in a Taylor–Couette flow characterized by a large annulus gap (small radius ratio, η≈0.333) and highly turbulent swirling flows (Re≈105). The aim of the current work is to test strategies that could mitigate this phenomenon. A three-dimensional numerical model of the primary sodium pump annulus region involved in gas entrainment due to shaft rotation was developed, and turbulent swirling flow that occurs in the annular gap between the vessel and the shaft is investigated. The influence of baffle plates mounted on the stationary vessel with and without porosity was examined during the study. The simulation results revealed that submerged porous plates placed on the outer cylindrical wall both delayed vortex breakdown and suppressed shear waves near the surface. Both these effects substantially delayed gas entrainment into the liquid.
A coupled-mode-theory formulation for periodic multi-element metasurfaces in the presence of radiation losses
Authors: Passia Maria-Thaleia , Yioultsis Traianos V. , Kriezis Emmanouil E.
Published: January 2024

We derive a coupled-mode theory (CMT) formulation for the fast analysis of periodic multi-element metasurfaces in the presence of radiation losses. Full-wave simulations of periodic multi-element metasurfaces are very time- and memory-consuming, especially as the size and complexity of the metasurface increase. The CMT formulation provides a considerably faster and efficient alternative. It results in a small system of equations with size equal to the number of supported resonator modes in the frequency range of interest, allowing to calculate the resonator mode amplitudes and, consequently, the metasurface response. Subsequently, we systematically derive analytical closed-form expressions for the coupling coefficients between two weakly coupled resonators in the presence of radiation losses and incorporate them into the CMT model, which is found important for the accurate description of the metasurface, while also providing insight into the underlying physics of complex metasurfaces. We validate the proposed formulation on benchmark examples of both metal- and dielectric-based metasurface absorbers (MSAs) by comparing the CMT results to spectral FEM simulations of the composing supercell. To further demonstrate the potential of the proposed formulation, as a proof of concept, we use the CMT to synthesize a larger optimized periodic multi-element MSA. A comprehensive comparison to full-wave FEM simulations of the composing supercell is included in terms of time and computational requirements, which shows that our method provides a valuable and efficient alternative solver for synthesizing complex metasurfaces.
Time propagation of electronic wavefunctions using nonorthogonal determinant expansions
Authors: Dong Xinju , Thompson Lee M.
Published: January 2024

The use of truncated configuration interaction in real-time time-dependent simulations of electron dynamics provides a balance of computational cost and accuracy, while avoiding some of the failures associated with real-time time-dependent density functional theory. However, low-order truncated configuration interaction also has limitations, such as overestimation of polarizability in configuration interaction singles, even when perturbative doubles are included. Increasing the size of the determinant expansion may not be computationally feasible, and so, in this work, we investigate the use of nonorthogonality in the determinant expansion to establish the extent to which higher-order substitutions can be recovered, providing an improved description of electron dynamics. Model systems are investigated to quantify the extent to which different methods accurately reproduce the (hyper)polarizability, including the high-harmonic generation spectrum of H2, water, and butadiene.
Base pressure fluctuations on levitated freestream-aligned circular cylinder
Authors: Yokota Sho , Nagata Takayuki , Kasai Miku , Oka Yoshinori , Nonomura Taku
Published: January 2024

Base pressure fluctuations associated with the large-scale wake structures behind a freestream-aligned circular cylinder and aerodynamic force fluctuations related to them are experimentally investigated in the wind tunnel tests. Measurements at ReD=6.97×104 and 1.04×105 were conducted using pressure-sensitive paint (PSP) and a magnetic suspension and balance system (MSBS) for creating a supportless condition. The obtained pressure fields were mainly analyzed by a modal decomposition combining azimuthal Fourier decomposition and proper orthogonal decomposition (POD). The pressure fluctuations caused by large-scale vortex shedding were observed from the results of frequency analysis for mode coefficients. The states of the fluctuations were classified into three patterns, which are anticlockwise/clockwise circular and flapping patterns. These patterns have been observed in the previous studies for velocity fluctuations in the wake of a freestream-aligned circular cylinder. The conditional sampling analysis revealed that the trend in the amplitude of the pressure fluctuations is different by the state, and the flapping pattern causes a large pressure difference across the cylinder axis. Furthermore, the relationship between the antisymmetric pressure fluctuations and lift fluctuations, which act in the lateral direction of the cylinder, is confirmed.
Machine learning-enhanced detection of minor radiation-induced defects in semiconductor materials using Raman spectroscopy
Authors: Chia Jia Yi , Thamrongsiripak Nuatawan , Thongphanit Sornwit , Nuntawong Noppadon
Published: January 2024

Radiation damage in semiconductor materials is a crucial concern for electronic applications, especially in the fields of space, military, nuclear, and medical electronics. With the advancements in semiconductor fabrication techniques and the trend of miniaturization, the quality of semiconductor materials and their susceptibility to radiation-induced defects have become more important than ever. In this context, machine learning (ML) algorithms have emerged as a promising tool to study minor radiation-induced defects in semiconductor materials. In this study, we propose a sensitive non-destructive technique for investigating radiation-induced defects using multivariate statistical analyses combined with Raman spectroscopy. Raman spectroscopy is a contactless and non-destructive method widely used to characterize semiconductor materials and their defects. The multivariate statistical methods applied in analyzing the Raman spectra provide high sensitivity in detecting minor radiation-induced defects. The proposed technique was demonstrated by categorizing 100–500 kGy irradiated GaAs wafers into samples with low and high irradiation levels using linear discrimination analysis ML algorithms. Despite the high similarity in the obtained Raman spectra, the ML algorithms correctly predicted the blind testing samples, highlighting the effectiveness of ML in defect study. This study provides a promising approach for detecting minor radiation-induced defects in semiconductor materials and can be extended to other semiconductor materials and devices.
Electromagnetic enhancement spectra of one-dimensional plasmonic hotspots along silver nanowire dimer derived via surface-enhanced fluorescence
Authors: Itoh Tamitake , Yamamoto Yuko S.
Published: January 2024

We developed a spectroscopic method for directly obtaining the spectra of electromagnetic (EM) enhancement of plasmonic hotspots (HSs). The method was applied to one-dimensional (1D) HSs generated between silver nanowire (NW) dimers. The EM enhancement spectra were derived by dividing the spectra of surface-enhanced fluorescence (SEF) from single NW dimers with SEF obtained from large nanoparticle aggregates, where aggregate-by-aggregate variations in the SEF spectra were averaged out. Some NW dimers were found to exhibit EM enhancement spectra that deviated from the plasmon resonance Rayleigh scattering spectra, indicating that their EM enhancement was not generated by superradiant plasmons. These experimental results were examined by numerical calculation based on the EM mechanism by varying the morphology of NW dimers. The calculations reproduced the spectral deviations as the NW diameter dependence of EM enhancement. Phase analysis of the enhanced EM near-fields along the 1D HSs revealed that the dipole–quadrupole coupled plasmon, which is a subradiant mode, mainly generates EM enhancement for dimers with NW diameters larger than ∼80 nm, which was consistent with scanning electron microscopic measurements.
Visible-blind near-infrared organic photodetectors
Authors: Wang Zhuangmiao , Tang Yu , Han Jiayin , Zhu Furong
Published: January 2024

The presently available commercial photodetectors have a broadband photoresponse and require different external optical filters to block the undesired light outside the detection spectrum window, e.g., near-infrared (NIR) detection. The use of an NIR bandpass has technical limitations in curved or flexible large-area photodetectors, as an NIR bandpass depends critically on the difference in the interference of the optical path in the filter. This work reports the effort to develop a high-performance filter-free organic photodetector (OPD) with a double bulk heterojunction (BHJ) structure. The visible-blind NIR photodetection is realized by eliminating the photocurrent generated in the front visible light-absorbing BHJ optical depletion layer, due to the suppression of electron transport by incorporating a copper thiocyanate-based electron-blocking layer in the OPD. Only excitons generated in the rear NIR-absorbing BHJ contribute to photocurrent in the OPD, thereby achieving visible-blind NIR photodetection. The double BHJ OPD has a high responsivity of 0.38 A/W at 1050 nm and a specific detectivity of >1013 Jones over the wavelength range from 800 to 1050 nm, making it an ideal candidate for applications in optical communication, food quality detection, wellness monitoring, and NIR image sensors.
An efficient and eco-friendly heat-driven thermoacoustic refrigerator with bypass configuration
Authors: Xiao Lei , Luo Kaiqi , Wu Zhanghua , Luo Ercang
Published: January 2024

Developing high-efficiency and environmentally friendly cooling technology is crucial for sustainable life. Heat-driven thermoacoustic refrigerator (HDTR) is an emerging cooling technology characterized by no moving components, eco-friendly working substances, and high reliability. This study reports an innovative efficient HDTR with bypass configuration, which employs eco-friendly and economical working substances, the nitrogen and water. The bypass configuration enables good matching of acoustic power between the engine and cooler units at high heating temperatures, thus enhancing the efficiency. In addition, the employment of liquid resonator significantly reduces the working frequency and reduces the loss. An experimental investigation is performed on the onset characteristics and operating performance of the proposed system. The results show that a highest coefficient of performance (COP) of 0.49 and a cooling power of 726 W are achieved at the heating, ambient, and cooling temperatures of 500, 35, and 7 °C, respectively, exhibiting a high level for the HDTRs employing nitrogen. This work supplies an effective way to the efficiency enhancement of the HDTRs, indicating substantial potential of the proposed HDTR in eco-friendly air-conditioning applications.
Axisymmetric phase-field-based lattice Boltzmann model with reduced spurious velocity for incompressible two-phase flows
Authors: Zhang Chunhua , Guo Zhaoli , Wang Lian-Ping , Liu Hantao , Liang Hong
Published: January 2024

In this work, a phase-field-based lattice Boltzmann method with reduced spurious velocity is developed for axisymmetric incompressible two-phase flows. Two sets of lattice Boltzmann equations with multiple-relaxation-time collision operators are used to, respectively, recover the conservative Allen–Cahn equation for interface capturing and the hydrodynamic equations. To reduce the spurious velocity, a novel correction term is introduced into the hydrodynamic lattice Boltzmann equation so that the leading truncation error related to the third derivatives of pressure can be partially removed. Simultaneously, the radius-weighted mirror symmetric boundary is applied to the axis of symmetry because all the moments of the distribution functions are proportional to the radial coordinate. Furthermore, the bulk viscosity is able to be changed independent of the shear viscosity through redefining the source term. A series of classical numerical experiments, including stationary droplet, oscillation of an elliptical droplet, bubble rising, drop splashing, have been conducted to test the performance of the proposed model. Numerical results agree well with the analytical solution and published data in literature, which demonstrates the improved accuracy and numerical stability.
A walking energy harvesting device based on miniature water turbine
Authors: Zou Junfeng , Huang Jingmao , Pei Junxian , Yang Xuelong , Huang Zhi , Liu Kang
Published: January 2024

The rapid development of wearable electronics highlights the urgence to develop the portable energy harvester with excellent output performance, comfortability, and sustainability. This work designs an electromagnetic walking energy harvester based on water turbine that can be embedded in shoes with good comfortability. Its working principle is that the walking generated pressure energy drives a miniature hydraulic turbine to output electricity. Experimental results show that an average power of 300 and 180 mW can be produced at heel and toe, respectively, when a man of 80 kg walks at a speed of 1.8 m s−1. This power output exceeds the piezoelectric, triboelectric, and electromagnetic walking energy harvesters reported in the past. Additionally, the simpler structure endows it better comfortability as compared with the electrostatic capacitances. Computational fluid dynamics simulations provide a further insight that the efficiency of turbine can reach 13.5% by optimizing parameters of blade number and outlet flow ratio. Finally, user real-time positioning and trajectory recording are successfully demonstrated via a wearable GPS means Global Positioning System module powered by the harvester. Due to the combination of high output performance, simple structure and low discomfort, the water turbine based walking energy harvester will provide a wide application potential in wearable devices.
Enhancing plasticity in optoelectronic artificial synapses: A pathway to efficient neuromorphic computing
Authors: Yuan Jiahao , Wu Chao , Wang Shunli , Wu Fengmin , Tan Chee Keong , Guo Daoyou
Published: January 2024

The continuous growth in artificial intelligence and high-performance computing has necessitated the development of efficient optoelectronic artificial synapses crucial for neuromorphic computing (NC). Ga2O3 is an emerging wide-bandgap semiconductor with high deep ultraviolet absorption, tunable persistent photoconductivity, and excellent stability toward electric fields, making it a promising component for optoelectronic artificial synapses. Currently reported Ga2O3 optoelectronic artificial synapses often suffer from complex fabrication processes and potential room for improvement due to plasticity. To address the issue of low device plasticity and practical application scenarios, we present an amorphous Ga2O3 (α-GaOx) flexible optoelectronic artificial synapse. This synapse modulates light stimulus signals using electron/oxygen vacancies and optical stimulation and operates as a visual storage device for information processing. We investigate the improvement of the optoelectronic synapses' plasticity by controlling the number of oxygen vacancies via a plasma treatment method and demonstrate its effective application in a three-layer backpropagation neural network for handwritten digit classification. Under the same stimulus conditions, the synaptic weight of samples treated with Ar plasma exhibits a higher rate of change, with the current levels increasing by 2–3 orders of magnitude, achieving greater plasticity. The improved optoelectronic synapses achieved an accuracy of 93.34%/94%, demonstrating their potential as efficient computing solutions and insights for future applications in NC chips.
Machine learning method for shale gas adsorption capacity prediction and key influencing factors evaluation
Authors: Zhou Yu , Hui Bo , Shi Jinwen , Shi Huaqiang , Jing Dengwei
Published: January 2024

Shale gas plays a pivotal role in the global energy landscape, emphasizing the need for accurate shale gas-in-place (GIP) prediction to facilitate effective production planning. Adsorbed gas in shale, the primary form of gas storage under reservoir conditions, is a critical aspect of this prediction. In this study, a machine learning Gaussian process regression (GPR) model for methane adsorption prediction was established and validated using published experimental data. Five typical variables, i.e., total organic carbon (TOC), clay minerals, temperature, pressure, and moisture were considered, which were derived from the Marine shale of the Longmaxi formation in the Sichuan Basin through correlation analysis. The performance of the GPR model was compared with the widely used an extreme gradient boosting model. It turned out that our GPR model had better accuracy for predicting methane adsorption in shale with an average relative error of less than 3%. Furthermore, a variance-based sensitivity analysis method in conjunction with kernel density estimation theory was employed to conduct a global sensitivity analysis, quantifying the nonlinear influence of each variable methane adsorption. The findings indicate that TOC is the most significant factor affecting methane adsorption, while clay minerals have a limited direct impact but can enhance their influence through interactions with other influencing factors. Finally, based on the GPR model, a GIP prediction method was proposed that eliminates the need for calculating the density of the adsorbed phase. These findings are expected to extend the shale gas reserve assessment methodologies and offer valuable insight for further exploring the adsorption mechanisms of shale gas.
Interlayer magnetic interactions and ferroelectricity in π/3-twisted CrX2 (X = Se, Te) bilayers
Authors: Yang Wenqi , Yang Xinlong , Li Menglei , Hu Lin , Zheng Fawei
Published: January 2024

Recently, two-dimensional (2D) bilayer magnetic systems have been widely studied. Their interlayer magnetic interactions play a vital role in the magnetic properties. In this paper, we theoretically studied the interlayer magnetic interactions, magnetic states, and ferroelectricity of π/3-twisted CrX2 (X = Se, Te) bilayers (π/3-CrX2). Our study reveals that the lateral shift could switch the magnetic state of the π/3-CrSe2 between interlayer ferromagnetic and antiferromagnetic, while just tuning the strength of the interlayer antiferromagnetic interactions in π/3-CrTe2. Furthermore, the lateral shift can alter the off-plane electric polarization in both π/3-CrSe2 and π/3-CrTe2. These results show that stacking is an effective way to tune both the magnetic and ferroelectric properties of 1T-CrX2 bilayers, making the 1T-CrX2 bilayers hold promise for 2D spintronic devices.
Weak antilocalization and localization in Eu2Ir2O7 (111) thin films by reactive solid phase epitaxy
Authors: Wu Xiaofeng , Wang Zhen , Ding Zhaoqing , Lin Zeguo , Yang Mingyu , Gu Minghui , Meng Meng , Yang Fang , Liu Xiaoran , Guo Jiandong
Published: January 2024

Thin films of the pyrochlore iridates along the [111] direction have drawn significant attention to investigate exotic correlated topological phenomena. Here, we report the fabrication of Eu2Ir2O7 thin films via reactive solid phase epitaxy using the pulsed laser deposition technique. We mainly focus on the transport properties of the films below the magnetic phase transition at 105 K. Analyses on the temperature and the field dependences of resistivity unveil the presence of weak antilocalization, a characteristic signature of the Weyl semimetallic state that has been “buried” by magnetism. Moreover, it is noteworthy that the contribution from many-body interactions in Eu2Ir2O7 thin films is enhanced at lower temperatures and competes with the weak antilocalization effect, and eventually drives the crossover to weak localization at 2 K.
Salinity as a major influence on groundwater microbial communities in agricultural landscapes
Authors: Nelson Tess , Hose Grant C. , Dabovic Jodie , Korbel Kathryn L.
Published: January 2024

Context Understanding the impacts of salinity on groundwater microbial communities is imperative, because these communities influence groundwater chemistry, quality, and its suitability for use by humans and the environment. Aim To assess groundwater salinisation and its influence on groundwater microbial communities within the Murray–Darling Basin (MDB), Australia. Methods Alluvial aquifers were sampled from 41 bores, within the Lachlan, Murrumbidgee and Murray catchments. Environmental DNA (eDNA), microbial activity and water-quality variables were measured to evaluate microbial communities, which were then correlated with electrical conductivity (EC) and other environmental variables. Results Our results indicated widespread groundwater salinisation within the MDB, with EC ranging from 63 to 51 257 μS cm−1. The highest EC values were recorded in the Murray catchment; however, mean EC values did not differ significantly among catchments (P > 0.05). The composition of microbial communities differed significantly between sites with low (<3000 μS cm−1) and high (>3000 μS cm−1) EC. Microbial activity, richness and abundances were all greater at low- than high-EC sites. Conclusions Changes to microbial communities as demonstrated here may have impacts on biogeochemical cycling and ecosystem resilience. Implications The detrimental ecological impacts of salinity are not limited to groundwater microbes, but present a larger ecological issue affecting all groundwater-dependent ecosystems.
Hormonal basis of sex differences in anesthetic sensitivity
Authors: Wasilczuk Andrzej Z. , Rinehart Cole , Aggarwal Adeeti , Stone Martha E. , Mashour George A. , Avidan Michael S. , Kelz Max B. , Proekt Alex ,   ReCCognition Study Group, Basner Mathias , Hardie Randall , Hogg Rosemary , Maier Kaitlyn , McKinstry-Wu Andrew , Ochroch E. Andrew , Schwarz Marlon , Blain-Moraes Stefanie , Golmirzaie Goodarz , Janke Ellen , Li Duan , Picton Paul , Tarnal Vijay , Vanini Giancarlo , Lin Nan , Maybrier Hannah , Muench Maxwell , Palanca Ben J.A. , Wang Wei
Published: January 2024

General anesthesia—a pharmacologically induced reversible state of unconsciousness—enables millions of life-saving procedures. Anesthetics induce unconsciousness in part by impinging upon sexually dimorphic and hormonally sensitive hypothalamic circuits regulating sleep and wakefulness. Thus, we hypothesized that anesthetic sensitivity should be sex-dependent and modulated by sex hormones. Using distinct behavioral measures, we show that at identical brain anesthetic concentrations, female mice are more resistant to volatile anesthetics than males. Anesthetic sensitivity is bidirectionally modulated by testosterone. Castration increases anesthetic resistance. Conversely, testosterone administration acutely increases anesthetic sensitivity. Conversion of testosterone to estradiol by aromatase is partially responsible for this effect. In contrast, oophorectomy has no effect. To identify the neuronal circuits underlying sex differences, we performed whole brain c-Fos activity mapping under anesthesia in male and female mice. Consistent with a key role of the hypothalamus, we found fewer active neurons in the ventral hypothalamic sleep-promoting regions in females than in males. In humans, we demonstrate that females regain consciousness and recover cognition faster than males after identical anesthetic exposures. Remarkably, while behavioral and neurocognitive measures in mice and humans point to increased anesthetic resistance in females, cortical activity fails to show sex differences under anesthesia in either species. Cumulatively, we demonstrate that sex differences in anesthetic sensitivity are evolutionarily conserved and not reflected in conventional electroencephalographic-based measures of anesthetic depth. This covert resistance to anesthesia may explain the higher incidence of unintended awareness under general anesthesia in females.