bluuebunny/crossref_metadata_2025_split huggingface dataset:
Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach
Authors: Amblard David , Blase Xavier , Duchemin Ivan 
Published: October 2023

We present a many-body GW formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is based on a fragment approximation in the construction of the Green’s function and independent-electron susceptibilities. Further, the environing fragments susceptibility matrices are reduced to a minimal but accurate representation preserving low order polarizability tensors through a constrained minimization scheme. This approach dramatically reduces the cost associated with inverting the Dyson equation for the screened Coulomb potential W, while preserving the description of short to long-range screening effects. The efficiency and accuracy of the present scheme is exemplified in the paradigmatic cases of fullerene bulk, surface, subsurface, and slabs with varying number of layers.
Assessment of the partial saddle point approximation in field-theoretic polymer simulations
Authors: Quah Timothy , Delaney Kris T. , Fredrickson Glenn H. 
Published: October 2023

Field-theoretic simulations are numerical treatments of polymer field theory models that go beyond the mean-field self-consistent field theory level and have successfully captured a range of mesoscopic phenomena. Inherent in molecularly-based field theories is a “sign problem” associated with complex-valued Hamiltonian functionals. One route to field-theoretic simulations utilizes the complex Langevin (CL) method to importance sample complex-valued field configurations to bypass the sign problem. Although CL is exact in principle, it can be difficult to stabilize in strongly fluctuating systems. An alternate approach for blends or block copolymers with two segment species is to make a “partial saddle point approximation” (PSPA) in which the stiff pressure-like field is constrained to its mean-field value, eliminating the sign problem in the remaining field theory, allowing for traditional (real) sampling methods. The consequences of the PSPA are relatively unknown, and direct comparisons between the two methods are limited. Here, we quantitatively compare thermodynamic observables, order-disorder transitions, and periodic domain sizes predicted by the two approaches for a weakly compressible model of AB diblock copolymers. Using Gaussian fluctuation analysis, we validate our simulation observations, finding that the PSPA incorrectly captures trends in fluctuation corrections to certain thermodynamic observables, microdomain spacing, and location of order-disorder transitions. For incompressible models with contact interactions, we find similar discrepancies between the predictions of CL and PSPA, but these can be minimized by regularization procedures such as Morse calibration. These findings mandate caution in applying the PSPA to broader classes of soft-matter models and systems.
Ultra-wideband chiroptical response by tri-layer anisotropic plasmonic metamaterial
Authors: Hussain Shahid , Guan Xueyu , Ji Ruonan , Wang Shaowei 
Published: October 2023

Abstract
The use of plasmonic chiral metamaterials for the control of circular polarization has the potential to replace conventional optical equipment for polarization-related applications. The ultra-broadband chiroptic response using plasmonic constituents is delivered by elaborate three-dimensional (3D) helical structures, nevertheless, their implementation is complicated, time-consuming, and poses a significant scaling difficulty at the nano level. Ultra-broadband response from planar constituents is particularly necessary as a means to circumvent the challenges of 3D metamaterials. Here we present a planar plasmonic structure composed of tri-layer anisotropic arrays constituting nanowires and cut-wires to generate dual overlapped chiral bands. Based on this tri-layer approach, we numerically realized ultra-broadband planar plasmonic metamaterials to function in the near- and mid-infrared regions with a bandwidth range of 1.38–3.07 µm and 4.00–8.10 µm, and maximum circular dichroism performance of 0.90 and 0.92 respectively. The structures are ultracompact, misalignments tolerant, and can be extended to additional spectral regions through structural engineering. The proposed metamaterial has the potential to be used in the creation of ultra-compact, high-performance devices for a wide variety of uses, such as those in the fields of optical communication, biological diagnosis, high-contrast polarization imaging, high-accuracy polarimetric measurements, and spectroscopy.
Magnetic properties and critical behaviors of the nodal-line semimetal candidate ErIn3
Authors: Chen Y , Tang F , Yin X-Q , Han Z-D , Qian B , Zhao W , Jiang X-F , Fang Y , You L 
Published: October 2023

Abstract
The AuCu3-type intermetallic compounds ReIn3 (Re = a rare earth ion) with type-IV magnetic space groups are predicted to show topologically nontrivial electronic states. Here, we grow ErIn3 single crystals, and study their magnetic properties and critical behaviors by means of the magnetic susceptibility, and magnetization isotherm measurements. Combining a detailed analysis of the magnetic susceptibility and isothermal magnetization, we find that this compound harbors a complicated magnetic phase diagram, and its magnetic moment arrangement appears not to simply follow the fashion as observed in the isostructural counterpart GdIn3 (it adopts a conventional type-C magnetic structure that belongs to type-IV magnetic space groups). A careful study of the magnetic properties around the antiferromagnetic (AFM)-paramagnetic transition yields the critical exponents β = 0.309 (0.297), γ = 1.117 (1.038), and δ = 4.617 (4.454), indicating that the tricritical mean field model or the three-dimensional Ising model works for ErIn3’s magnetic behaviors and the presence of a long-range AFM interaction therein. Besides, the exchange interaction distance J(r) ∼ r
−4.665 as well confirms a long-range magnetic coupling in ErIn3. Our results offer the clues that the magnetic structure varies from one member of ReIn3 family to another, and to confirm their electronic features in the AFM phases further experimental and theoretical studies are still desired.
Non-trivial topological phases in transition metal rich half-Heusler oxides
Authors: Dhori Bhautik R , Sattigeri Raghottam M , Jha Prafulla K 
Published: October 2023

Abstract
Topological insulators with gapless surface states and insulating bulk in non-centrosymmetric cubic systems have been extensively explored following the discovery of two-dimensional quantum spin hall effect in zincblende HgTe. In such systems the negative band inversion strength E

B
I
S

(= E

Γ
6

−

E

Γ
8

<

0) governs the robustness of the non-trivial topological states at ambient conditions. Hence, realizing large negative values of E

B
I
S

has been a guiding motivation of several investigations reported in literature. Here, we present a material design approach which can be employed to realize large negative values of E

B
I
S

in cubic materials such as half-Heusler (HH) oxides with 18 valence electron configurations. We explore 27 HH oxides of the form ABO (A = Li, K, Rb; B = Cu, Ag, Au) in α-, β-, and γ-phase (by placing transition metal atom at different Wyckoff positions) for their non-trivial topological phase. Off these three phases, we found that, the α-phase of nine HH oxides (wherein the transition metal atoms occupy 4a Wyckoff positions in the crystal structure) is the most promising with non-trivial topological phase which is governed by the mass-Darwin fully-relativistic effects enhancing E

B
I
S

. Whereas the other phases were found to be either trivial semiconductors or semimetals or metals and most of them being dynamically unstable. We focus on RbAuO in α-phase with E

B
I
S

of −1.29 eV and the effect of strain fields on the topological surface states of this compound. We conclude that the α-phase of HH oxide presented here can be synthesized experimentally for diverse room temperature applications in spintronics and nanoelectronics.
First-principles investigation of the electronics, optical, mechanical, thermodynamics and thermoelectric properties of Na based Quaternary Heusler alloys (QHAs) NaHfXGe (X = Co, Rh, Ir)
Authors: Zosiamliana R , Kima Lalrin , Mawia Zodin , Zuala Lalhriat , Abdurakhmanov G , Rai D P 
Published: October 2023

Abstract
In this study, we explored the electronic and thermoelectric (TE) properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X = Co, Rh, Ir) using density functional theory (DFT). We performed the spin-polarized DFT calculations at the general gradient approximation (GGA) level and confirmed the ground state non-magnetic configuration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve. A thorough investigation on the electronic properties are carried out by performing the GGA, GGA+U, and GGA+SOC formalism where we report the semi-conducting characteristic of NaHfCoGe and NaHfRhGe QHAs. However, NaHfIrGe is predicted to be a non-magnetic metal. From the calculated optical properties we found that the most active optical absorption occurs within the vis–UV region with

α
>

105 cm−1, therefore the studied QHAs are proposed to be a promising optoelectronic materials. The results of the thermodynamic properties have shown that NaHfXGe follows Debye’s low-temperature specific heat law and the classical thermodynamics of the Dulong-Petit law at high temperatures. The calculated TE efficiency using GGA+SOC formalism at T = 1200 K are ZT∼1.22 and 0.57 for NaHfCoGe and NaHfRhGe, suggesting that these materials are potential TE materials to operate at high temperature.
Application of MMI-SVP theory in spindle fault feature extraction
Authors: Kang Yi , Liu Tao , Wang Zhenya , Li Dongguo 
Published: October 2023

Abstract
Singular value decomposition (SVD) is an effective method for estimating and separating noise in a signal. However, its performance depends on several factors, including the construction of the Hankel matrix, the number of retained reconstructed components, the length of data analysis, and even the fault feature frequency of the monitored object. This paper aims to discuss these issues and proposes an adaptive selection method of singular value pairs (SVP) based on minimum mutual information (MMI). Firstly, SVD is used to obtain singular values (SV), and the anti-angle averaging method is employed to generate a set of sub-signals for reconstruction. SV is utilized to characterize the energy of the sub-signals and determine the SVP. Subsequently, mutual information is introduced to quantitatively evaluate mutation signals and adaptively select SVP to avoid excessive or insufficient noise reduction. Additionally, the optimal dimension for the Hankel matrix decomposition is automatically determined by considering the singular value ratio and MMI index. Finally, based on prior knowledge of bearing size and fault characteristics, the minimum sample length of the Hankel matrix is determined. The effectiveness of MMI-SVP is verified through simulation analysis and real bearing fault cases.
Remaining useful life prediction based on a PCA and similarity methods
Authors: Duan Chaoqun , Shen Yilin , Guo Kanghao , Sheng Bo , Wang Yuanhang 
Published: October 2023

Abstract
Aircraft engine failures or damages not only incur substantial financial losses but also present risks of injuries or even fatalities. Hence, it is of utmost importance to devise an effective method to predict potential failures in advance, thereby mitigating accidents and minimizing losses. This paper proposes a novel approach that combines a principal component analysis (PCA) with similarity methods to establish a degradation trajectory database and predict the remaining useful life (RUL) of new engines by identifying similar trajectories. Firstly, the data dimensionality is reduced using a PCA to create a health indicator. The validity of the reduced data is confirmed by calculating the Spearman correlation coefficient between the health indicator and the system RUL. During the similarity comparison process, the Manhattan distance is employed for the similarity calculation, and parameter optimization is performed on the length of selected time segments and the number of chosen similar trajectories to optimize the similarity of RUL prediction model, resulting in the optimal prediction results among all engine test sets. Notably, this paper introduces the feasibility of employing the Manhattan distance in similarity method-based prediction, which is superior to the commonly used Euclidean distance calculation method found in most literature. This finding offers innovative ideas and perspectives for advancing RUL prediction methodologies. By adopting the proposed approach, the occurrence of accidents and losses associated with aircraft engine failures can be substantially reduced, leading to enhanced safety and economic benefits.
Classification of multi-type bearing fault features based on semi-supervised generative adversarial network (GAN)
Authors: Li Xiao , Zhang Feng-Liang 
Published: October 2023

Abstract
Fault diagnosis is a crucial technology for ensuring the reliable and efficient operation of industrial systems. With the advancement of industrial informatization and intelligence, fault diagnosis methods have the trend shifting from traditional signal processing to deep learning. However, traditional deep learning models are not suitable for industrial scenarios with limited labeled data, imbalanced categories. To address these challenges, this paper proposes a novel approach based on semi-supervised generative adversarial networks (SGANs) to systematically study the fault diagnosis of rolling bearings in the case of unlabeled samples and sparsely labeled samples. In this work, the vibration time-domain vibration signal of the bearing is firstly transformed into a spectrum signal through the fast Fourier transform. This transformed signal is then fed into the GAN model to extract multi-layer sensitive features, providing a deeper understanding of the underlying fault characteristics. Subsequently, the SGAN method utilizes unsupervised learning via spectral clustering algorithms to automatically classify fault patterns in industrial equipment. Furthermore, it enhances semi-supervised learning by incorporating limited label information through softmax functions, effectively discerning the authenticity of unlabeled data. For the effectiveness of SGAN for bearing fault diagnosis, two diverse datasets are utilized including the widely-used Case Western Reserve University dataset and data acquired from South Ural State University. Compared to alternative models, the results underscore SGAN’s robustness, achieving high recognition accuracy and clustering performance. The proposed methodology contributes to the advancement of fault diagnosis technologies by combining unsupervised and semi-supervised learning techniques.
Mechanics of AlCuNiTi alloy orthogonal micro-cutting
Authors: Nguyen Hoang-Giang , Fang Te-Hua 
Published: October 2023

Abstract
The mechanical behavior of AlCuNiTi alloy during orthogonal micro-cutting consists of conventional cutting and complex-dimensional vibration cutting (CDVC) are investigated using molecular dynamics. The material removal mechanism is studied in terms of phase angle, amplitude ratio, and vibration frequency. In both techniques, the stress and strain are localized in the contiguous location between the sample and the cutting tool. The sample temperature during CDVC is noticeably greater than during classical cutting, which might benefit the transition phase and make CDVC smoother. The total mean value cutting force of the CDVC decreases as the frequencies of vibration and ratios of amplitude increase; however, the mean values of force under the CDVC with different phase angles demonstrate hardly ever statistically significant change. The quantity of atoms in the chip indicates that the machined surface rate is higher under the CDVC, with a higher frequency of vibration, smaller phase angle, and amplitude ratio. Under CDVC, the chip of plastic deformation gets more pronounced and severe with a frequency of oscillation at 150 GHz, an amplitude at 1.5, and a phase angle degree of 75° due to the lowest cutting ratio.
High-pressure CO2 dissociation with nanosecond pulsed discharges
Authors: Yong Taemin , Zhong Hongtao , Pannier Erwan , Laux Christophe , Cappelli Mark A 
Published: October 2023

Abstract
We investigate the conversion of CO2 into CO and O2 with nanosecond repetitively pulsed (NRP) discharges in a high-pressure batch reactor. Stable discharges are obtained at up to 12 bar. By-products are measured with gas chromatography. The energy efficiency is determined for a range of processing times, pulse energy, and fill pressures. It is only weakly sensitive to the plasma operating parameters, i.e the extent of CO2 conversion is almost linearly-dependent on the specific energy invested. A conversion rate as high as 14% is achieved with an energy efficiency of 23%. For long processing times, saturation in the yield and a drop in efficiency are observed, due to the increasing role of three-body recombination reactions, as described by zero-dimensional detailed kinetic modeling. The modeling reveals the presence of three-stage kinetics between NRP pulses, controlled by electron-impact CO2 dissociation, vibrational relaxation, and neutral elementary kinetics. Transport effects are shown to be important for CO2 conversion at high pressures. For fill pressures beyond 10 bar, CO2 may locally transit into supercritical states. The supercritical plasma kinetics may bypass atomic oxygen pathways and directly convert CO2 into O2. This work provides a detailed analysis of plasma-based high-pressure CO2 conversion, which is of great relevance to future large-scale sustainable carbon capture, utilization, and storage.
Stationary axial model of the Hall thruster plasma discharge: electron azimuthal inertia and far plume effects
Authors: Bello-Benítez E , Ahedo E 
Published: October 2023

Abstract
One-dimensional axial models of the plasma discharge of a Hall thruster provide a valuable picture of its physical behavior with a small computational effort. Therefore, they are very suitable for quick parametric analyses or as a support tool for analyzing the impact of modeling decisions. This paper extends a well-known drift-diffusion stationary, quasineutral model by adding electron azimuthal inertia (EAI), a nonzero thickness cathode layer, and the far-plume region where electrons demagnetize and cool down. The EAI dominates on the far plume and affects positively to thrust. For a small ion backstreaming current, EAI modifies much the electron velocities and density near the anode, but has no discernible effect on the electron cross-field transport. Electron axial inertia and azimuthal gyrovisosity are estimated. The thick cathode layer connects quasineutrally the near and far plumes but the coupling between these two regions is weak. The far plume region is sensitive to the decay length of the magnetic field, the downstream boundary conditions on the electron currents, and the stray electric currents.
Encryption of digital images and voices using the Arneodo-Coullet-Tresser chaotic system
Authors: Sanjaya W S Mada , Roziqin Akhmad , Temiesela Agung Wijaya , Zaman M Fauzi Badru , Wibiksana Aria Dewa , Anggraeni Dyah 
Published: October 2023

Abstract
In this study, we investigate the application of the Arneodo-Coullet-Tresser chaotic system in both image and voice encryption, considering the increasing importance of data security in the digital age. The analysis of the chaotic system involves exploring phase diagrams, time series, bifurcation diagrams, Lyapunov exponent analysis, and Poincaré maps to understand its dynamics. For image encryption, we evaluate the effectiveness of the system through various analyses, including histogram analysis, correlation analysis, entropy analysis, NPCR and UACI analysis, and noise attack analysis. Similarly, for voice encryption, we assess it through various analyses, including waveform plots, FFT, spectrograms, correlation coefficients, entropy analysis, and RMSE. The research findings demonstrate the suitability of the Arneodo-Coullet-Tresser chaotic system for both image and voice encryption, suggesting its potential as a data transmission masking technique. The research includes numerical simulations conducted using Python to support the proposed approach.
Hysteresis inversion-free predictive compensation control for soft pneumatic actuators based on a global Koopman modeling strategy
Authors: Peng Kerui , Chen Wangxing , Guan Shengchuang , Liu Zhaobing 
Published: October 2023

Abstract
Soft pneumatic actuators (SPAs) have increasing applications in soft robotic design owing to their good compliance, excellent adaptability, and high force density characteristics. However, the inherent hysteresis nonlinearity severely degrades the control performance of SPAs. To compensate for the hysteresis effect, one solution is to build an inverse mathematical model. Nevertheless, in this method, the control performance still highly depends on the accuracy of the built inverse model. At the same time, the computational burden of deriving the inverse model is overwhelming. In addition, the physical constraints of the input pressure of SPAs are hardly handled by the inversion-based method. This paper proposes an inversion-free model predictive controller (IFMPC), which is designed based on a global Koopman linear model (GKLM). In the above GKLM-IFMPC strategy, the inverse hysteresis model is not required. Instead, a global hysteresis model can be established without considering the effect of rate-dependent property. Additionally, the control law is derived in an explicit form. With the constrained quadratic programming technique, the proposed method still works well when dealing with the physical constraints of SPAs. To verify the effectiveness of the proposed method, several comparative experiments are performed on a two-dimensional (2D) SPA. The results show that the proposed hysteresis global modeling and control framework has satisfactory tracking performance over some existing strategies even with strong hysteresis nonlinearity.