bluuebunny/crossref_metadata_2025 huggingface dataset:
Electronic structure and optical spectral analysis of the MnO42− anion with consideration of site and Jahn–Teller distortion
Authors: Birke Ronald L.
Published: May 2024

The ground state of 3d1 MnO42− was studied by density functional theory (DFT) and complete active space self-consistent field (CASSCF) methods in terms of a variety of molecular point group structures to ascertain the site and Jahn–Teller (JT) distortion effect. Modeling results from UB3LYP/6-31+G(d) calculations with natural bond orbital analysis show the four Mn–O bonds are coordinate covalent. The one-electron matrix elements from CASSCF(AILFT) (ab initio ligand field theory) with a second order perturbation treatment were used to calculate the parameters of the angular overlap model. These allowed the calculation of JT stabilization energies and first and second order JT coupling constants for MnO42− with C2v and D2d symmetry. Absorption spectra and excited state transition energies were calculated assuming the lattice distorted geometry was C2v with time-dependent DFT (TDDFT) using the unrestricted coulomb-attenuating UCAM-B3LYP density functional and with the spin-adapted spin-flip DFT using the UBH&HLYP density functional, both with the AUG-CC-PVTZ basis set. The mean absolute deviation of the calculations from experimental excited states for the ligand field and ligand-to-metal charge transfer (LMCT) bands was better than 0.1 eV. Several new assignments for LMCT excited states were made on the basis of the TDDFT excitation results.
A study of jamming resource allocation based on a hyperheuristic framework
Authors: Hao Zelong , Wang Xing , Chen You
Published: May 2024

There are massive data and rapidly changing battlefield situations in modern electronic warfare, which is a challenge to jamming resource allocation. It is difficult for the existing optimization algorithms to balance optimization capability and calculation speed at the same time. Above all, this study designs a fuzzy multiattribute evaluation model based on behavioral characteristics. The model comprehensively integrates the characteristics of signal behavior, motion behavior, and external intelligence and can effectively deal with unknown threat signals. Then, this study proposes an improved genetic selection electronic warfare operator (EWO) hyperheuristic (GAEWHH) algorithm. As an emergent optimization algorithm, the HH framework has not previously been applied to the problem of jamming resource allocation. This is a two-level algorithm framework that can isolate problem domains. The high level uses an improved genetic algorithm to search the heuristic space, and four EWOs based on the problem domain are designed for the low level to search the solution space. Combining different EWOs can change the population diversity, evolution direction, and algorithm complexity of the GAEWHH algorithm, which improves the algorithm performance to meet battlefield situation requirements. The experiment shows that for large-scale problems, the GAEWHH algorithm is better than the mainstream evolutionary algorithm in terms of optimization capability and better than Google OR-Tools in terms of calculation speed. In this way, the GAEWHH algorithm achieves a balance between optimization capability and calculation speed.
On local geometric properties of a tokamak equilibrium
Authors: Sun Youwen
Published: May 2024

To separate the complexities in plasma physics and geometric effects, compact formulas for local geometric properties of a tokamak equilibrium are presented in this paper. They are written in a form similar to the Frenet formulas. All of the geometric quantities are expressed in terms of curvature and torsion of the three spatial curves for the moving local frame of reference, i.e., local orthogonal vector basis. In this representation, the local magnetic shear and the normalized parallel current are just the differences between two torsions of the vector basis. All of the geometric properties are coordinate invariants and form a prime set of quantities for describing tokamak plasma equilibrium. This prime set can be evaluated in both flux coordinates with closed flux surfaces and cylindrical coordinates including areas with open field lines, which may allow the extension of some analysis on the open field lines outside the last closed surface. Fundamental differential operators for stability and transport studies can be expressed explicitly in terms of these geometric properties. It can also be used to simplify analytic studies.
Polydimethylsiloxane (PDMS)-assisted non-destructive transient thermoreflectance characterizations
Authors: Zhou Shaojie , Meng Biwei , Yuan Chao
Published: May 2024

The conventional pump–probe thermoreflectance (pump–probe TR) techniques are routinely performed on a thin (typically <100 nm) metal transducer deposited on samples, ensuring the most fundamental principle of thermoreflectance: the reflectance change (∆R/R) of the sample surface is directly and linearly related to the temperature change (∆T) within a finite temperature range. However, general metal coating methods may damage the sample by forming a mixed layer with the sample. In this article, we present a non-destructive pump–probe transient thermoreflectance (TTR) characterization using the polydimethylsiloxane (PDMS)-assisted metal transfer technique. Our method utilizes PDMS dry transfer to transfer common transducer metals (Au and Al) to the target substrate. This method effectively avoids impurities and damage to the sample. In particular, we have utilized Au as a transition layer to study the application of Al transfer in TTR measurements. The substrate thermal conductivity measurement results show that they can all be used for TTR measurement, and the thermal boundary conductance results show that the transferred metals have low bonding to the substrate. In addition, Al/Au can be transferred over a large area at room temperature compared to Au. After measurement, the samples can be restored to their original state by a simple cleaning method. This method provides a simple and reliable way to characterize samples without metal coating for TTR.
Role of spontaneous thermal emissions in inflationary laser Raman instability
Authors: Eliasson B. , Dieckmann M. E. , Jiang X. Y. , Sheng Z. M. , Liu C. S.
Published: May 2024

The role of thermal fluctuations on the stimulated Raman backscattering instability is investigated by means of Vlasov and particle-in-cell (PIC) simulations in a regime of strong linear Landau damping of the Langmuir wave. The instability is initially convective and amplifies thermal noise, leading to a low-amplitude back-scattered laser sideband. Linear Landau damping of the Langmuir sideband modifies and flattens the electron velocity distribution function at the resonant velocity, leading to a gradual decrease in the Landau damping rate and an increase in the convective amplification. The Langmuir wave traps electrons resulting in a rapid nonlinear absolute instability and large amplitude flashes of backscattered light off large amplitude Langmuir waves with trapped electrons, leading to the production of hot electrons. Conditions for simulating realistic thermal noise with Vlasov and PIC simulations are discussed and defined.
Physical cues of scaffolds promote peripheral nerve regeneration
Authors: Cao Wanqing , Zhang Ye , Li Luhe , Liu Bin , Ding Jianxun , Chen Xuesi
Published: May 2024

The effective treatment of long-gap peripheral nerve injury (PNI) remains a challenge in clinical settings. The autograft, the gold standard for the long-gap PNI therapy, has several limitations, including a limited supply of donor nerve, size mismatch between the donor and recipient sites, functional loss at the donor site, neuroma formation, and the requirement for two operations. With the increasing abundance of biocompatible materials with adjustable structures and properties, tissue engineering provides a promising avenue for bridging peripheral nerve gaps and addressing the above issues of autograft. The physical cues provided by tissue engineering scaffolds, essential for regulating the neural cell fate and microenvironments, have received considerable research attention. This review elaborates on three major physical cues of tissue engineering scaffolds for peripheral nerve regeneration: topological structure, mechanical support, and electrical stimulation. These three aspects are analogs to Lego bricks, wherein different combinations result in diverse functions. Innovative and more effective bricks, along with multi-level and all-around integration, are expected to provide new advances in tissue engineering for peripheral nerve generation.
Optimizing the quality factor of InP nanobeam cavities using atomic layer deposition
Authors: Rahaman Mohammad Habibur , Lee Chang-Min , Buyukkaya Mustafa Atabey , Harper Samuel , Islam Fariba , Addamane Sadhvikas , Waks Edo
Published: May 2024

Photonic crystal nanobeam cavities are valued for their small mode volume, CMOS compatibility, and high coupling efficiency-crucial features for various low-power photonic applications and quantum information processing. However, despite their potential, nanobeam cavities often suffer from low quality factors due to fabrication imperfections that create surface states and optical absorption. In this work, we demonstrate InP nanobeam cavities with up to 140% higher quality factors by applying a coating of Al2O3 via atomic layer deposition to terminate dangling bonds and reduce surface absorption. Additionally, changing the deposition thickness allows precise tuning of the cavity mode wavelength without compromising the quality factor. This Al2O3 atomic layer deposition approach holds great promise for optimizing nanobeam cavities that are well-suited for integration with a wide range of photonic applications.
Deep network fault diagnosis for imbalanced small-sized samples via a coupled adversarial autoencoder based on the Bayesian method
Authors: Zhang Xinliang , Wang Yanqi , Zhou Yitian , Jia Lijie
Published: May 2024

Deep network fault diagnosis methods heavily rely on abundant labeled data for effective model training. However, small-sized samples and imbalanced samples often lead to insufficient features, resulting in accuracy degradation and even instability in the diagnosis model. To address this challenge, this paper introduces a coupled adversarial autoencoder (CoAAE) based on the Bayesian method. This model aims to solve the issue of insufficient samples by generating fake samples and integrating them with the original ones. Within the CoAAE framework, the probability density distribution of the original data is captured using an encoder and fake samples are generated by random sampling from this distribution and decoding them. This process is the adversarial interaction between the encoder and a classifier to obtain the prior distribution of the encoder’s parameters. The encoder’s parameters are updated through the decoder’s reconstruction process, leading to the posterior distribution. Concurrently, the decoder is trained to enhance its ability to reconstruct samples accurately. To address the imbalance in the original samples, a parallel coupled network is employed. This network shares the weights of the extraction layer in the encoder, enabling it to learn the joint distribution between fault-related and normal samples. To evaluate the effectiveness of the proposed data augmentation method, experiments were conducted on a bearing database from Case Western Reserve University using ResNet18 as the deep learning diagnosis model representative. The results demonstrate that CoAAE can effectively augment imbalanced datasets and outperform other advanced methods.
Design and development of efficient and compact 20 kW 325 MHz solid-state amplifier for superconducting accelerator applications
Authors: Mishra Jitendra Kumar , Singh Snigdha , Shrotriya Sandip , Ramarao B. V. , Pande Manjiri , Joshi Gopal
Published: May 2024

An efficient and compact, 20 kW solid-state power amplifier (SSA) at 325 MHz has been designed and developed in-house, using single stage combining. It comprises of 24 nos. of 1 kW power amplifier (PA) modules, a 24-way Wilkinson power combiner and divider, and other peripheral systems. The typical gain and conversion efficiency of the PA modules at 1.0 kW output is 21.7 dB and 66.6%, respectively. It is demonstrated that overall power gain and AC to RF efficiency of this SSA at 20 kW is 88.5 dB and 54.8%, respectively, which matches closely with the design estimates. The harmonic content in the RF output is < −40 dBc for all the harmonics. The results of the Monte Carlo simulation are also presented, showing lower bound on combining efficiency with a degree of confidence if magnitude and phase data for 24 inputs are randomly chosen from a normal distribution’s pre-defined interval. The salient features of this SSA include power density of 12.7 kW/m3, AC to RF efficiency of 54.8% at 20 kW, and guaranteed output of 20 kW with one failed PA module and 18.1 kW under two failed PA modules condition.
Simulation of bubble oscillations in cavitation-induced acoustic fields
Authors: Feng Keyu , Eshraghi Javad , Vlachos Pavlos P. , Gomez Hector
Published: May 2024

Understanding bubble oscillations is critical in science, engineering and medicine. An important aspect of bubble dynamics is the transition from spherical to non-spherical oscillations when the bubble is subjected to external stimuli like time-dependent pressure fields. The mechanisms underpinning this process are not well understood for the complex pressure fields encountered in most applications. Here, we perform high-fidelity numerical simulations of the oscillations of a non-condensable gas bubble induced by the acoustic field generated by the collapse of a nearby cavitation bubble. We compare our simulation results with controlled laboratory experiments and demonstrate that our computational approach predicts spatial and temporal bubble oscillation patterns. This work opens new opportunities to understand the oscillation of bubbles induced by complex acoustic fields.
Exploring mean field spin models with multiple populations: A theoretical framework
Authors: Ansah Richard Kwame , Boadi Richard Kena , Obeng-Denteh William , Tawiah Kassim , Appiah Sampson Takyi
Published: May 2024

This paper thoroughly investigates the analysis of a modified generalized mean-field Ising model. The thermodynamic limit of free energy is investigated, and both the upper and lower bounds are derived. The lower bound is derived using a standard entropic variational principle, whereas a decoupling method is employed to derive the upper bound. Although the two bounds differ in form, they exhibit the same local maxima. Finally, the impact of a slight external field on the magnetic order is analyzed.
Comprehensive assessment of thermoelectric properties in modules: Time-domain impedance spectroscopy considering heat leakage via attached lead wires
Authors: Kodama Kotoko , Hasegawa Yasuhiro
Published: May 2024

This study aimed to determine various thermoelectric properties, including the dimensionless figure of merit (zT0), resistivity (ρTE), thermal conductivity (κTE), and Seebeck coefficient (S), using a combination of 3ω and time-domain impedance spectroscopy (TDIS) methods for a thermoelectric module at absolute temperature (T0). The effective dimensionless figure of merit (zT0,eff), influenced by heat leakage through attached lead wires, was quantitatively and qualitatively assessed based on the TDIS method. The results demonstrated that zT0,eff/zT0 can be expressed as the ratio between the thermal conductance of the attached thermoelectric element and the lead wire. Thus, by considering heat leakage through the lead wire, the TDIS method can estimate not only zT0 and ρTE but also κTE and S after measuring the lead wire's thermal conductivity using the 3ω method. The study utilized a commercial Π-shaped bismuth-telluride-based thermoelectric module and derived representative values for its elements. zT0, ρTE, κTE, and |S| at 300 K were 0.871, 10.15 μΩ m, 1.71 W/mK, and 224 μV/K, respectively, consistent with previous reports on representative bismuth-telluride-based materials. In conclusion, the combination of the 3ω and TDIS methods is useful for determining all thermoelectric properties, considering heat leakage through attached lead wires.
Design and simulated characterization of the dual-band polarizer based on metasurface structure
Authors: Zhu Hangwei , He Yanlin , Wang Shuning , Lu Lidan , Zhu Lianqing
Published: May 2024

Dual-band polarizers must simultaneously exhibit high transmittance and bandwidth efficiency in fields such as polarization navigation and efficient detection. However, in most studies, the detection of dual bands is inefficient. To address this issue, we designed a dual-band polarizer similar in structure to the Roman numeral II, and it allows transmission of two different linear polarizations within different frequency bands. The interaction of the dual-band nano-polarizer with the polarization state of the incident light was analyzed through simulation experiments on the material, height, duty cycle, and other parameters of the periodic structure of the polarizer unit. The simulation results show that the proposed dual-band polarizer could achieve a polarization degree above 0.75 in the visible range and above 0.8 in the near-infrared (NIR) range. In addition, the transmittance was above 80% for x-polarization light in most of the visible wavelengths and reached 97.7% for y-polarization light in the NIR region, where NIR bandwidth accounted for 83.3% of the NIR wavelengths. The proposed design can achieve high transmittance and can be applied to ultrawide single-band polarization detection or dual-band vertical polarization detection.
Data-driven learning algorithm to predict full-field aerodynamics of large structures subject to crosswinds
Authors: Chen Xianjia , Yin Bo , Yuan Zheng , Yang Guowei , Li Qiang , Sun Shouguang , Wei Yujie
Published: May 2024

Quick and high-fidelity updates about aerodynamic loads of large-scale structures, from trains, planes, and automobiles to many civil infrastructures, serving under the influence of a broad range of crosswinds are of practical significance for their design and in-use safety assessment. Herein, we demonstrate that data-driven machine learning (ML) modeling, in combination with conventional computational methods, can fulfill the goal of fast yet faithful aerodynamic prediction for moving objects subject to crosswinds. Taking a full-scale high-speed train, we illustrate that our data-driven model, trained with a small amount of data from simulations, can readily predict with high fidelity pressure and viscous stress distributions on the train surface in a wide span of operating speed and crosswind velocity. By exploring the dependence of aerodynamic coefficients on yaw angles from ML-based predictions, a rapid update of aerodynamic forces is realized, which can be effectively generalized to trains operating at higher speed levels and subject to harsher crosswinds. The method introduced here paves the way for high-fidelity yet efficient predictions to capture the aerodynamics of engineering structures and facilitates their safety assessment with enormous economic and social significance.
Unsteady three-dimensional rotational flamelets
Authors: Sirignano William A.
Published: May 2024

A new unsteady flamelet model is developed to be used for sub-grid modeling and coupling with a resolved flow description for turbulent combustion. Difficulties with prior unsteady flamelet models are identified. The model extends the quasi-steady rotational flamelet model, which differs from prior models in several critical ways: (i) the effects of shear strain and vorticity are determined, in addition to normal-strain-rate impacts; (ii) the strain rates and vorticity are determined from the conditions of the environment surrounding the flamelet without a contrived progress variable; (iii) the flamelet model is physically three-dimensional but reduced to a one-dimensional, unsteady formulation using similarity; (iv) variable density is fully addressed in the flamelet model; and (v) non-premixed flames, premixed flames, or multi-branched flame structures are determined rather than prescribed. For both quasi-steady and unsteady cases, vorticity creates a centrifugal force on the flamelet counterflow that modifies the transport rates and burning rate. In the unsteady scenario, new unsteady boundary conditions must be formulated to be consistent with the unsteady equations for the rotating counterflow. Eight boundary values on inflowing scalar and velocity properties and vorticity will satisfy four specific relations and, therefore, cannot all be arbitrarily specified. The temporal variation of vorticity is connected to the variation of applied normal strain rate through the conservation principle for angular momentum. Limitations on the model concerning fluctuation of the interfacial plane are identified and conditions under which interfacial plane fluctuation is negligible are explained. An example of a rotating flamelet counterflow with oscillatory behavior is examined with linearization of the fluctuating variables.
Parametric study of dust acoustic wave destabilization in the JET scrape-off layer
Authors: Causa F. , Gervasini G. , Ghezzi F. , Lazzaro E. , Kumpulainen H. , Pawelec E. , Solano E. R. , Widdowson A. , Silburn S. A. ,   JET Contributors
Published: May 2024

Sudden inflows of W particulate are routinely observed in correlation with plasma instabilities in JET-ITER-Like-Wall experimental campaigns. Dust acoustic wave destabilization by micrometer-size tungsten dust released in such events is simulated here using realistic parameters describing the JET scrape-off layer. Such low-frequency waves may serve as a monitorable signal for dust detection in the scrape-off layer on a pulse-by-pulse basis.
The influence of stereodynamical control on the nonadiabatic effects in the D + HD (v = 1, j = 2) → D2 + H reaction
Authors: Xu Xiaoxi , Yang Zijiang , Buren Bayaer , Chen Maodu
Published: May 2024

Stereodynamics is a field that studies the influence of the alignment or orientation of colliding partners on the results of collisions. At present, the intersection of nonadiabatic effects and stereodynamics remains to be explored. In this study, we theoretically demonstrate significant stereodynamical effects in the D + HD (v = 1, j = 2) → D2 + H reaction within the collision energy range of 0.01–2.99 eV by using the time-dependent wave packet method. It is found that the stereodynamical control not only facilitates the reaction but also allows precise control of the products over a range of different scattering angles. The analysis at the state-to-state level reveals that the nonadiabatic effects are stronger in the parallel configuration than in the perpendicular configuration. By topological approach to separate the two reaction pathways at the conical intersection, the scattering amplitude of the roaming pathway in the parallel configuration is larger than that of the perpendicular configuration, which leads to more dramatic nonadiabatic features in the collision with parallel configuration.
On the role of target mass in extreme ultraviolet light generation from CO2-driven tin plasmas for nanolithography
Authors: Gonzalez J. , Sheil J.
Published: May 2024

Target conditioning is a crucial ingredient of high-power extreme ultraviolet (EUV) source operation in state-of-the-art nanolithography. It involves deforming tin microdroplets into tens of nanometer-thin sheets, sheets which are subsequently irradiated by intense CO2 laser radiation to form a hot, EUV-emitting plasma. Recent experiments have found that a substantial fraction of the initial droplet mass is lost in the deformation phase through fragmentation. The goal of the present study is to investigate, using radiation-hydrodynamic modeling, how variations in the sheet mass affect EUV source power and the laser-to-in-band conversion efficiency (CE). It is found that high-mass sheets can “feed” the plasma with sufficient mass to sustain the production of in-band-emitting charge states over the course of laser irradiation. Low-mass sheets, on the contrary, cannot supply enough mass to sustain this production over the pulse, thus leading to a reduction in in-band power and CE. The dependence of CE on laser energy and target thickness is quantified, and a rather weak reduction of CE with increasing laser energy for high-mass sheets is identified.
High-throughput approach for investigating interdiffusion in medium- and high-entropy alloys
Authors: Rajkowski Maik , Durand Adeline , Morris James R. , Eggeler Gunther , Laplanche Guillaume
Published: May 2024

Interdiffusion experiments are usually time-consuming and tedious since diffusion couples must be annealed at several temperatures for a long time. The efforts required to study interdiffusion in multicomponent alloys increase dramatically as multiple diffusion couples are required to cover broad composition ranges and determine the diffusivities of individual elements in different chemical environments. To circumvent this challenge, we present a high-throughput approach applicable to single-phase and compositionally complex alloys, which are assumed to approximate ideal solid solutions. Here, a simple diffusion-multiple experiment combined with a physically based kinetic model is proposed to efficiently determine the diffusion coefficients of the constituent elements in quaternary CrFeCoNi alloys. Compared with tracer diffusivities reported in the literature, the results, thus, obtained do not differ by more than a factor of 2 and were obtained from a single interdiffusion experiment. In contrast, the diffusivities simulated with commercial mobility and thermodynamic databases are strongly overestimated by a factor ranging from 1 to 16. Therefore, our approach enables high-throughput determination of diffusivities and can help in the design of alloys for high-temperature applications where diffusion plays a key role.
Comparison of aluminum nitride thin films prepared by magnetron sputter epitaxy in nitrogen and ammonia atmosphere
Authors: Sundarapandian Balasubramanian , Tran Dat Q. , Kirste Lutz , Straňák Patrik , Graff Andreas , Prescher Mario , Nair Akash , Raghuwanshi Mohit , Darakchieva Vanya , Paskov Plamen P. , Ambacher Oliver
Published: May 2024

Wurtzite-type aluminum nitride (AlN) thin films exhibiting high thermal conductivity, large grain size, and low surface roughness are desired for both bulk acoustic wave and surface acoustic wave resonators. In this work, we use ammonia (NH3) assisted reactive sputter deposition of AlN to significantly improve these properties. The study shows a systematic change in the structural, thermal, and morphological properties of AlN grown in nitrogen (N2) and N2 + NH3 atmosphere. The study demonstrates that NH3 assisted AlN sputtering facilitates 2D growth. In addition, the study presents a growth model relating the 2D growth to improve the mobility of aluminum (Al) and nitrogen (N) ad-atoms in NH3 atmosphere. Consequently, the thermal conductivity and roughness improve by ≈76%, and ≈35%, while the grain size increases by ≈78%.
Grid: A Python library for molecular integration, interpolation, differentiation, and more
Authors: Tehrani Alireza , Yang Xiaotian Derrick , Martínez-González Marco , Pujal Leila , Hernández-Esparza Raymundo , Chan Matthew , Vöhringer-Martinez Esteban , Verstraelen Toon , Ayers Paul W. , Heidar-Zadeh Farnaz
Published: May 2024

Grid is a free and open-source Python library for constructing numerical grids to integrate, interpolate, and differentiate functions (e.g., molecular properties), with a strong emphasis on facilitating these operations in computational chemistry and conceptual density functional theory. Although designed, maintained, and released as a stand-alone Python library, Grid was originally developed for molecular integration, interpolation, and solving the Poisson equation in the HORTON and ChemTools packages. Grid is designed to be easy to use, extend, and maintain; this is why we use Python and adopt many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. We leverage popular scientific packages, such as NumPy and SciPy, to ensure high efficiency and optimized performance in grid development. This article is the official release note of the Grid library showcasing its unique functionality and scope.
Writing and reading magnetization states via strain in Fe3GaTe2/h-BN/MnBi2Te4 junction
Authors: Deng Li , Yin Xiang , Tong Junwei , Wu Yanzhao , Tian Fubo , Zhang Xianmin
Published: May 2024

Writing and reading of magnetization states via mechanical strain are crucial for the development of ultralow-power spintronic devices. In this study, a van der Waals magnetic tunnel junction (vdW MTJ) of Fe3GaTe2/h-BN/MnBi2Te4 is constructed to explore the magnetization reversal under in-plane biaxial strains. Interestingly, the interlayer magnetic coupling of devices can be tuned to ferromagnetic and antiferromagnetic states by tensile and compressive strains, respectively. The various magnetic couplings on applied strains are analyzed using the superexchange theory. Importantly, the interlayer coupling nearly vanishes after removing external strains, ensuring the nonvolatility of magnetization reversal, resulting in the nonvolatile writing of magnetization states in the present vdW MTJ. Moreover, the tunneling magnetoresistance ratio of the device is up to −5745%, which remains −1478% even with −2% strain, showing great potential for reading the magnetization states. Therefore, this work provides an alternate avenue to write and read magnetization states in one vdW MTJ under biaxial strains.
Nonlinear scaling of fluctuation kinetic energy for shock–vorticity wave interaction
Authors: Thakare Pranav , Nair Vineeth , Sinha Krishnendu
Published: May 2024

Turbulent kinetic energy (TKE) is a quantity of primary importance in shock–turbulence interaction (STI). Linear interaction analysis (LIA) serves as a theoretical method to predict the amplification of TKE in STI. LIA is constrained by low-amplitude fluctuations and neglects nonlinear effects. In this paper, we explore the nonlinear amplification of the kinetic energy of fluctuations in the interaction between a vorticity wave and a shock wave that serves as a building block flow for STI. A weakly nonlinear framework (WNLF) is introduced to analyze nonlinear effects in fluctuation kinetic energy (FKE) and identify the dominant physical mechanisms driving its amplification. The theoretical framework is validated through high-accuracy numerical simulations of shock–vorticity wave interactions. The simulation results are compared with the predictions derived from the WNLF for a range of intensities and inclinations of shock-upstream vorticity fluctuations at different Mach numbers, and WNLF is found to successfully scale the numerical data for FKE, thus confirming the validity and applicability of the framework. According to WNLF findings, at lower supersonic Mach numbers, the intermodal interaction between vorticity–vorticity modes is important, whereas the interaction between vorticity and acoustic modes becomes dominant at higher Mach numbers. Using the intermodal interactions, a model based on WNLF is proposed to predict TKE amplification in STI. In comparison to direct numerical simulation, the WNLF based model predicts the TKE amplification for moderate turbulent Mach number and lower supersonic flow Mach numbers. This is a significant improvement over the LIA results available in the literature.
Understanding droplet formation in T-shaped channels with magnetic field influence: A computational investigation
Authors: Kholardi Masoomeh Darzian , Farhadi Mousa
Published: May 2024

This study investigates the production of ferrofluid droplets in a T-junction geometry using the level set method and magnetic force manipulation in the three-dimensional. The analysis reveals key insights into droplet formation processes in four stages: entering, blocking, necking, and detachment. The results show that increasing the Capillary number leads to a significant decrease in volume for non-ferrofluid droplets. Application of a magnetic force enhances the balance of forces during droplet formation, directly impacting droplet volume. Moreover, increasing the magnetic Bond number substantially increases droplet volume, with a more pronounced effect at lower Capillary numbers. Modifying magnetic properties influences droplet volume, with doubling the magnetization results in a significant volume increase. Overall, magnetic forces emerge as a crucial control parameter for droplet volume in ferrofluid systems, offering potential applications in droplet-based technologies and microfluidic devices.
Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals
Authors: Chung Moses K. J. , Ponder Jay W.
Published: May 2024

Accurate modeling of intermolecular repulsion is an integral component in force field development. Although repulsion can be explicitly calculated by applying the Pauli exclusion principle, this approach is computationally viable only for systems of limited sizes. Instead, it has previously been shown that repulsion can be reformulated in a “classical” picture: the Pauli exclusion principle prohibits electrons from occupying the same state, leading to a depletion of electronic charge between atoms, giving rise to an enhanced nuclear–nuclear electrostatic repulsion. This classical picture is called the isotropic S2/R approximation, where S is the overlap and R is the interatomic distance. This approximation accurately captures the repulsion of isotropic atoms such as noble gas dimers; however, a key deficiency is that it fails to capture the angular dependence of the repulsion of anisotropic molecules. To include directionality, the wave function must at least be a linear combination of s and p orbitals. We derive a new anisotropic S2/R repulsion model through the inclusion of the anisotropic p orbital term in the total wave function. Because repulsion is pairwise and decays rapidly, it can be truncated at a short range, making it amenable for efficient calculation of energy and forces in complex biomolecular systems. We present a parameterization of the S101 dimer database against the ab initio benchmark symmetry-adapted perturbation theory, which yields an rms error of only 0.9 kcal/mol. The importance of the anisotropic term is demonstrated through angular scans of water–water dimers and dimers involving halobenzene. Simulation of liquid water shows that the model can be computed efficiently for realistic system sizes.
An accuracy-enhanced transonic flow prediction method fusing deep learning and a reduced-order model
Authors: Jia Xuyi , Gong Chunlin , Ji Wen , Li Chunna
Published: May 2024

It is difficult to accurately predict the flow field over an aircraft in the presence of shock waves due to its strong nonlinear characteristics. In this study, we developed an accuracy-enhanced flow prediction method that fuses deep learning and a reduced-order model to achieve accurate flow field prediction for various aerodynamic shapes. Herein, we establish a convolutional neural network/proper orthogonal decomposition (CNN-POD) model for mapping geometries to the overall flow field. Then, local flow regions containing nonlinear flow structures can be identified by the POD reconstruction to build the enhanced model. A CNN model is established to map geometries to the local flow field. The proposed method was applied to two cases involving the prediction of transonic flow over airfoils. The results indicate that the proposed accuracy-enhanced flow prediction method can reduce the prediction error for flow properties in regions with nonlinear flow structures by values ranging from 13% to 66.27%. Additionally, the proposed method demonstrates better efficiency and robustness in comparison to existing methods, and it can also address the prediction problem of complex transonic flow with multiple strong nonlinear structures.
High-velocity and large-coupling surface wave mode using acoustic Bragg reflector stack with matched excitation condition
Authors: Li Zilin , Li Wenxuan , Li Hualin , Chen Pingxu , Shi Ruchuan , Han Tao
Published: May 2024

High-velocity, large-coupling acoustic mode is the eternal pursuit of microacoustic research. Surface mode on piezoelectric films supported by an acoustic Bragg reflector (ABR) stack is one possible solution for realizing such a goal. However, some acoustic modes exhibit lower couplings in experiments than theoretically predicted, especially when metal layers are used as high-impedance layers in the ABR. The mechanism of this performance deterioration is still unclear. In this work, the electric field distribution in a piezoelectric plate mounted to an ABR stack is analyzed by considering the inductive current effect in conductive ABR layers. The field distribution required by one mode is found to be distorted by the effect, which results in a reduction in the excitation efficiency for the mode. We propose the use of another acoustic mode with a concentrated electric field in the top layers. As analyzed in comparison, the impact of the inductive effect on the mode is negligible. On an optimized crystal cut of lithium niobate, the selected mode exhibits 22.64% coupling and an acoustic velocity of 6006 m/s.
Theoretical study of electron mobility in AlGaN back-barrier Al2O3/InAlN/GaN heterostructures under optical phonon scattering
Authors: Liu S. , Xing Y. , Zhou X. J.
Published: May 2024

Considering the strong built-in electric field caused by polarization in wurtzite nitride heterostructures, the energy levels and wave functions of the two-dimensional electrons in AlyGa1−yN back-barrier Al2O3/InxAl1−xN/GaN heterostructures are calculated using the finite element difference method. The dispersion relations and electrostatic potentials of optical phonons are obtained by the transfer matrix method. The electron mobility under optical phonon scattering is studied based on the theory of Lei–Ting force balance equation. The influences of AlyGa1−yN back barrier, ternary mixed crystal effect, and size effect are also analyzed by comparing with the Al2O3/InxAl1−xN/GaN heterostructure without back barrier. It is found that the introduction of a back barrier can attenuate the effect of gate-insulating layer, but enhance the effect of barrier and channel layers on electronic states. Then, the interaction between electrons and optical phonons is weakened, so the electron mobility in AlyGa1−yN back-barrier Al2O3/InxAl1−xN/GaN heterostructure is higher than that in Al2O3/InxAl1−xN/GaN structure under the same conditions. It is also found that using a thinner AlyGa1−yN film with y = 0.25 as the back-barrier layer of Al2O3/InxAl1−xN/GaN heterostructure is more conducive to improving 2DEG mobility. These conclusions can provide references for the preparation of InxAl1−xN/GaN heterojunction devices.
Quantifying wake dynamics subjected to stream vegetation patch elongation: The influence of patch-edge vortices
Authors: Zhang Yuan-Heng , Duan Huan-Feng , Yan Xu-Feng , Stocchino Alessandro
Published: May 2024

Vortices are generated across a wide range of scales due to the interaction between in-stream vegetation and surrounding flows, significantly influencing hydro-geomorphodynamics in earth surface water systems. Recent advance in vegetation patch hydrodynamics has revealed that the elongation of the middle channel patch can generate complex wake flow patterns by adjusting the bleed flow from the patch and triggering the patch-edge Kelvin–Helmholtz (KH) vortices. With a broader range of experimental configurations, this study reveals how the patch wake mixing is apparently strengthened by the presence of KH vortices, indicated by a larger steady wake velocity, a shorter steady wake length, and a damped energy of wake von Karman vortex. Furthermore, we quantify these characteristic metrics of patch wake behavior with and without the influence of KH vortices. Our findings provide insights into the role of vegetation-induced vortex interactions in regulating mixing processes, thereby promoting informed practices in environmental flows.
Room-temperature giant magnetotranstance effect in Y-type hexaferrite Ba0.8Sr1.2Co2Fe11.1−xAl0.9CrxO22 (x ≤ 0.4)
Authors: Liu Jia , He Yingjie , Hong Deshun , Chai Yi-Sheng , Sun Young
Published: May 2024

We have investigated the magnetoelectric effect of a series of Y-type hexaferrite Ba0.8Sr1.2Co2Fe11.1−xAl0.9CrxO22 (x ≤ 0.4) at room temperature. Although the magnetoelectric voltage coefficient αE of these multiferroic hexaferrites is not high, it changes rapidly with an applied DC magnetic field, a phenomenon known as the giant magnetotranstance (GMT) effect. It is found that the GMT effect is enhanced with increasing content of Cr and reaches the maximum for x = 0.2. Specifically, the magnetotranstance ratio in the x = 0.2 sample is as high as −96% at 2000 Oe and −84% at 500 Oe. Further addition of Cr content causes a decay of the GMT effect. This kind of room-temperature GMT effect in Y-type hexaferrites opens up a route toward practical applications for the single-phase multiferroics.
Contagion dynamics in time-varying metapopulation networks with node’s activity and attractiveness
Authors: Zeng Lang , Tang Ming , Liu Ying , Yeop Yang Seung , Do Younghae
Published: May 2024

The metapopulation network model is a mathematical framework used to study the spatial spread of epidemics with individuals’ mobility. In this paper, we develop a time-varying network model in which the activity of a population is correlated with its attractiveness in mobility. By studying the spreading dynamics of the SIR (susceptible-infectious-recovered)-type disease in different correlated networks based on the proposed model, we theoretically derive the mobility threshold and numerically observe that increasing the correction between activity and attractiveness results in a reduced mobility threshold but suppresses the fraction of infected subpopulations. It also introduces greater heterogeneity in the spatial distribution of infected individuals. Additionally, we investigate the impact of nonpharmaceutical interventions on the spread of epidemics in different correlation networks. Our results show that the simultaneous implementation of self-isolation and self-protection is more effective in negatively correlated networks than that in positively correlated or non-correlated networks. Both self-isolation and self-protection strategies enhance the mobility threshold and, thus, slow down the spread of the epidemic. However, the effectiveness of each strategy in reducing the fraction of infected subpopulations varies in different correlated networks. Self-protection is more effective in positively correlated networks, whereas self-isolation is more effective in negatively correlated networks. Our study will provide insights into epidemic prevention and control in large-scale time-varying metapopulation networks.
Nature-inspired wood-like TPU/CB aerogels for high performance flexible strain sensors
Authors: Wang Guanyu , Yang Yadong , Cao Wenzhe , Wan Caichao
Published: May 2024

Strain sensors based on porous conductive polymers (CPCs) have garnered growing research interest for their potential applications in motion detection, healthcare, human–computer interaction, and artificial intelligence. However, the complexity of CPC processing makes it difficult to achieve the controlled design of microscopic porous structures, leading to simple and random porous structures, thus limiting their further use in the field of pressure sensing. This paper presents a strain sensor with a high-performance, wood-like structure composed of flexible conductive carbon black/plastic polyurethane foam (BWCT) using a bidirectional freeze casting process. The results show that, compared with conventional random freezing and unidirectional freezing, the bidirectional freeze casting process can effectively realize multiscale control of the composite structure, which results in a good laminar porous structure of the prepared BWCT. This parallel laminar structure not only contributes to the layered transfer of stresses but also avoids the local concentration of stresses. At the same time, it significantly increases the directional electrical conduction ability, which results in high sensing stability performance. In particular, the BWCT sensors had a wide detection range (80%), a lower limit of detection (0.2%), rapid response and relaxation times (200 ms), as well as exceptional durability (>2000 cycles). Furthermore, the BWCT was integrated into a wearable sensor to monitor various human motions, including arm bending, squatting, and walking, demonstrating reliable detection performance. Altogether, the BWCT sensors are promising in expanding the application but also offer guidance for designing high-performance wearable strain sensors.
APOST-3D: Chemical concepts from wavefunction analysis
Authors: Salvador P. , Ramos-Cordoba E. , Montilla M. , Pujal L. , Gimferrer M.
Published: May 2024

Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical concepts with the electronic structure of molecules. APOST-3D relies on the identification of the atom in the molecule (AIM), and several analysis tools are implemented in the most general way so that they can be used in combination with any chosen AIM. Several Hilbert-space and real-space (fuzzy atom) AIM definitions are implemented. In general, global quantities are decomposed into one- and two-center terms, which can also be further grouped into fragment contributions. Real-space AIM methods involve numerical integrations, which are particularly costly for energy decomposition schemes. The current version of APOST-3D features several strategies to minimize numerical error and improve task parallelization. In addition to conventional population analysis of the density and other scalar fields, APOST-3D implements different schemes for oxidation state assignment (effective oxidation state and oxidation states localized orbitals), molecular energy decomposition schemes, and local spin analysis. The APOST-3D platform offers a user-friendly interface and a comprehensive suite of state-of-the-art tools to bridge the gap between theory and experiment, representing a valuable resource for both seasoned computational chemists and researchers with a focus on experimental work. We provide an overview of the code structure and its capabilities, together with illustrative examples.
Influence of porosity properties on natural convection heat transfer in porous square cavity
Authors: Fenni Manel , Guellal Messaoud , Hamimid Saber
Published: May 2024

A numerical investigation was conducted to examine free convection heat transfer within a square cavity containing a fluid-saturated porous layer at the bottom under laminar flow conditions. The enclosure's left and right walls experienced heating and cooling, while the top and bottom walls remained adiabatic. The study explored the influence of the Darcy number, porosity number, and dimensionless thickness of the porous layer on heat transmission. This investigation utilized a FORTRAN computation program alongside the finite volume method, effectively solving the equations governing flow and heat exchange within porous materials through natural convection. The flow pattern is determined by the Navier–Stokes equations in the fluid region and the Darcy–Brinkman–Forchheimer formula in the porous region. The energy equation was employed to compute the thermal field. The increase in the Darcy number results in both an increase in heat transfer rate due to enhanced fluid flow through pores and an intensification of fluid flow patterns. Higher porosity leads to higher heat transfer rates due to greater fluid penetration and an increased surface area for heat exchange. The thicker porous layer reduces heat transfer rate due to increased resistance to fluid flow and decreased contact area.