Pair Configuration Research Articles

Immersed boundary method for dynamic simulation of polarizable colloids of arbitrary shape in explicit ion electrolytes.

We develop a computational method for modeling electrostatic interactions of arbitrarily shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion electrolytes and nonionic solvents. Our method computes the nonuniform polarization charge distribution induced in a colloidal particle by both externally applied electric fields and local electric fields arising from other charged objects in the dispersion. This leads to expressions for electrostatic energies, forces, and torques that enable efficient molecular dynamics and Brownian dynamics simulations of colloidal dispersions in electrolytes, which can be harnessed to accurately predict structural and transport properties. We describe an implementation in which colloidal particles are modeled as rigid composites of small spherical beads that tessellate the surface of the particle. The electrostatics calculations are accelerated using a spectrally accurate particle-mesh-Ewald technique implemented on a graphics processing unit and regularized such that the electrostatic calculations are well-defined even for overlapping bodies. We illustrate the effectiveness of this approach with a comprehensive set of calculations: the induced dipole moments and forces for individual, paired, and lattice configurations of spherical colloids in an electric field; the induced dipole moment and torque for anisotropic particles subjected to an electric field; the equilibrium ion distribution in the double layer surrounding charged colloids; the dynamics of charged colloids; and the behavior of ions in the double layer of a polarizable colloid under the influence of an electric field.

Crack coalescence and failure behaviors in slate specimens containing a circular cavity and a pre-existing flaw pair under uniaxial compression

The flaws (fractures) widely existing in rock mass pose a threat on the stability of many underground cavities. This study aims at investigating the failure process of a cavity affected by adjacent flaws. A number of slate specimens containing a circular cavity and a pre-existing flaw pair were tested under uniaxial compression. Varied flaw configurations were obtained by changing the flaw inclination angle with respect to horizontal and the spacing between flaw pair and cavity. Three main types of cracks emanated from the pre-existing flaw tips, and played a dominant role in the failure process of cavity, comprising primary wing cracks (tensile cracks) and two types of secondary cracks (quasi-coplanar shear cracks and oblique shear cracks). The initiation and propagation of these cracks were highly dependent on the flaw pair configurations. When the pre-existing flaw pairs were non-parallel to the loading direction, (1) mostly, coalescence occurred both in the tensile and compressive stress concentration regions around cavity; (2) in most cases, the quasi-coplanar and oblique shear cracks were the predominant cracks leading to the coalescence between the compressive stress concentration regions of cavity and the pre-existing flaw pair tips. When the pre-existing flaws were parallel to the loading direction, the combination of inclined shear cracks and tensile cracks or inclined shear cracks only dominated the failure of cavity. The initiation angles of wing cracks, quasi-coplanar shear cracks and oblique shear cracks agreed well with the theoretical predictions by the maximum tangential strain criterion (MTSN), Mohr-Coulomb criterion (M−C) and maximum shear stress criterion (MSS), respectively.

Experimental investigation of the wake replenishment mechanisms of paired counter-rotating vertical-axis wind turbines

The understanding of wake recovery mechanisms is crucial for the design of efficient wind farm layouts and the development of accurate wake models. Recently, placing two vertical-axis wind turbines (VAWTs) in close proximity has demonstrated potential for increased power output. In this study, wind tunnel experiments were conducted to investigate the wake replenishment mechanisms behind paired VAWTs. The experimental campaign included testing an isolated VAWT and paired counter-rotating VAWTs. By combining qualitative observations of key flow field variables with a quantitative analysis based on momentum conservation, this study aims to enhance our understanding of the mixing mechanisms supporting the reintroduction of streamwise momentum into the wake of paired VAWTs. This research also involves a comparison of these mechanisms with those observed in the wake of a standalone VAWT. The results show that the differences between isolated and paired VAWTs in overall wake characteristics are minimal. The increased lateral advection within the wake of the isolated VAWT is offset by the enhanced vertical advection in the paired configuration, as a result of the change in the direction of cross-stream velocity within the gap between the paired VAWTs, which promotes a shift towards vertical flow rather than lateral flow.

Vanadium embedded in monolayer silicene: Energetics and proximity-induced magnetism

Using the density-functional theory approach, including Hubbard U correction, we investigate the defect structures consisting of vanadium (V) atoms embedded in a monolayer silicene. Specifically, we consider V–V atom pairs in antiferromagnetic (AFM), ferromagnetic (FM), and non-magnetic states, which are embedded in substitutional and interstitial sites. We determine the ground-state structures, formation and binding energies, electronic structures, induced magnetization, as well as the spin-exchange coupling between the V–V pair. For the substitutional vanadium atom pair, the stability of the AFM and FM spin configurations depends on the sublattice sites in which the V atoms are sited. When the V pair is located on a similar sublattice site type, the AFM spin alignment is more energetically favored, whereas when the pair is located in a different sublattice site, the FM interactions are more stable. However, the relative stability of the AFM or FM configurations changes rapidly as the separation between the V pair increases. Regarding the interstitial-hole V–V pair configurations, the most stable structure is when the pair is at the nearest-neighbor hole sites and is in an FM alignment. Also, at larger separations, the AFM or FM hole configurations are approximately degenerate in energy. Furthermore, we elucidate on the Ruderman–Kittel–Kasuya–Yosida, direct-exchange, and the superexchange interaction mechanisms in the vanadium-embedded silicene. In addition, we estimate a Curie temperature (Tc) of up to ∼500 K for a silicene structure containing a V pair in the FM spin alignment. Such a high Tc, in addition to the stability of the material, suggests that vanadium-embedded silicene is a potential candidate material for spintronic device applications.

Analysis of the Behavior of the Electromagnetic Frequency Regulator (EFR) Used in Hybrid Wind-Solar Photovoltaic Generation Systems

Within the context of integrating renewable energy sources, the Electromagnetic Frequency Regulator (EFR) presents a promising technology, particularly in hybrid distributed generation systems. This paper conducts a comprehensive analysis of pole pair configurations for both the EFR and the induction generator within such systems to enhance overall performance. An algorithm developed in Scilab is utilized for steady-state analyses considering various configurations. The methodology involves repetitive computations to evaluate the angular velocity of both the EFR and the generator, as well as the transformation ratios of the speed multiplier for different pole pairs. Scenarios with varying combinations of pole numbers are explored, demonstrating the impact on EFR velocity and the drive frequency of the EFR. Results showcase the efficacy of the proposed algorithm, providing insights into the selection of the most appropriate pole pairs to improve system performance.

Dynamic stem–loop extension by Pol θ and templated insertion during DNA repair

Theta-mediated end-joining (TMEJ) is critical for survival of cancer cells when other DNA double-stranded break repair pathways are impaired. Human DNA polymerase theta (Pol θ) can extend single-stranded DNA oligonucleotides, but little is known about preferred substrates and mechanism. We show that Pol θ can extend both single-stranded DNA and RNA substrates by unimolecular stem loop synthesis initiated by only two 3ʹ terminal base-pairs. Given sufficient time, Pol θ uses alternative pairing configurations that greatly expand the repertoire of sequence outcomes. Further primer-template adjustments yield low-fidelity outcomes when the nucleotide pool is imbalanced. Unimolecular stem loop synthesis competes with bimolecular end-joining, even when a longer terminal microhomology for end-joining is available. Both reactions are partially suppressed by the ssDNA binding protein RPA. Protein-primer grasp residues that are specific to Pol θ are needed for rapid stem-loop synthesis. The ability to perform stem-loop synthesis from a minimally paired primer is rare amongst human DNA polymerases but we show that human DNA polymerases Pol η and Pol λ can catalyze related reactions. Using purified human Pol θ, we reconstituted in vitro TMEJ incorporating an insertion arising from a stem loop extension. These activities may help explain TMEJ repair events that include inverted repeat sequences.

Investigation of the effect of free-stream turbulence on paired vertical-axis wind turbines using wind tunnel testing and an actuator-line model

The aerodynamic interaction of vertical-axis wind turbines (VAWTs) in paired configurations can be advantageous in wind farms. However, these turbines operate in the atmospheric boundary layer which is characterised by high turbulence and may also face high-turbulence levels associated with downstream wakes. Therefore, the main goal of this study is to explore the impact of turbulence intensity on the efficiency of paired VAWTs, employing a combination of wind tunnel experiments and an actuator-line model (ALM) integrated in a URANS-based OpenFOAM solver. The present ALM employs aerodynamic coefficients derived from experimental dynamic measurements conducted on a pitching aerofoil. The wind tunnel tests suggest that paired VAWTs operating in turbulent inflow can experience advantages arising from both the mutual aerodynamic interaction between them and the effect of turbulence on the aerodynamic conditions on their aerofoils. Additionally, the ALM sheds light on the mechanisms that contribute to the enhanced power output of isolated and paired VAWTs in turbulent inflow conditions.

CMOS Based Voltage Reference Designs for Sub - 1V

This review paper presents an analysis of the most recent advancements in sub-1V voltage references, addressing the growing demand for ultra-low power consumption and high precision in modern integrated circuits (ICs). Voltage references are critical components in numerous applications, including IoT devices, wearable electronics, and energy-harvesting systems, where power efficiency and accuracy are paramount. It briefly discusses the challenges associated with designing voltage references at such low voltages, such as limited headroom, reduced noise margin, and process variations. Topics include high-order curvature compensation, modified differential pair configurations, and energy-efficient solutions for integrated energy harvesting. These advancements enhance precision and reliability in low-voltage circuits, paving the way for sustainable, low-power electronics and compact devices in the modern digital landscape. It emphasizes the importance of benchmarking different designs against criteria such as power consumption, line regulation, temperature stability, and supply voltage rejection ratio (PSRR). The paper include insights into the state-of-the-art sub-1V voltage reference designs, identification of design trade-offs, and recommendations for future research directions. It underscores the importance of continuous innovation in voltage reference design to address the evolving requirements of ultra-low power electronics. The study here is setting the stage for a detailed analysis of the latest developments in sub-1V voltage references.

Structures and bonding characteristics of KCl(H2O)n clusters with n = 1-10 based on density functional theory.

Aqueous inorganic salt solutions play a prominent role in both physiological and chemical experiments, and significant attention has been directed toward understanding the mechanisms underlying salt dissolution. In our effort to elucidate the hydration process of potassium chloride, we employed a comprehensive genetic algorithm to explore the structures of KCl(H2O)n (n = 1-10). A series of stable structures were identified by high-level abinitio optimization and single-point energy calculations with a zero-point energy correction. An analysis of the probability distribution of KCl(H2O)1-10 revealed that clusters with high probability at low temperatures exhibit reduced probabilities at higher temperatures, while others become more prevalent. When n = 1-9, the contact ion pair configurations or partially dissociated structures dominate in the system, and the probability distribution plot shows that the proportion of the solvent-separated ion pair (SSIP) structures of KCl(H2O)n is very small, while the SSIP configuration in KCl(H2O)10 becomes a stable structure with increasing temperature. The results from natural bond orbital analysis reveal a stronger interaction between chloride ions and water molecules. These findings provide valuable insights for a more comprehensive understanding of the intricacies of potassium chloride dissolution in water.

Synthesis and Networking of Spaceborne Deployable Prismatic Antenna Mechanisms Based on Graph Theory

Spaceborne deployable cylindrical antennas have broad application prospects in the fields of space earth observation and remote-sensing detection because of their significant advantages of ultralong aperture, high gain, and flexible beam scanning. As application requirements rapidly develop, a new type of spaceborne deployable cylindrical antenna mechanism with a large diameter and deployability is urgently needed. This paper presents an innovative design for a cylindrical deployable antenna mechanism based on 18R triangular prism elements based on graph theory. The correctness of the configuration is verified by developing a prototype. First, four kinds of nonoverconstrained 12-bar triangular prism-stabilized truss structure configurations and their corresponding topological diagrams are constructed. Second, based on graph theory, three types of 102 triangular prism-stabilized truss mechanism configurations that can be folded into linear mechanisms are derived. Third, the kinematic pair configuration is established to achieve a single-degree-of-freedom 7R2U9S triangular prism deployable unit. Fourth, combined with the geometric topology characteristics of the unit network, a triangular prism unit networking method is proposed, and a cylindrical network mechanism configuration based on 18R triangular prism units is obtained. A prototype was fabricated by 3D printing, and an expansion and retraction function test was conducted, which verified the correctness of the theoretical analysis in this paper. Finally, a new concept configuration for a parabolic cylindrical antenna is proposed. This paper provides a reference for the configuration of large-scale folding truss structures with unit expansion.

Assessing the impact of manufacturing uncertainties on the static and dynamic response of spur gear pairs

The present research activity aims to bridge the gap between gear geometry tolerances, eventual test rig uncertainties, and the resulting gear excitations represented by the static transmission error (STE) as the main source of whining noise. This article offers a detailed experimental investigation addressing the impact of manufacturing errors in the form of lead slope and profile slope errors. One of the major contributions of this article is related to the number of carried measurements, including six spur gear pair configurations. While most literature focuses on gear defects related to wear, cracks, or pitting, this study emphasizes the need to consider gear micro geometry tolerances to minimize vibroacoustic response at the source. The experiments under static conditions are conducted for various operating conditions and compared with numerical computational schemes. Latin Hypercube sampling is selected to compute the peak-to-peak static transmission error bounds. Results yield reliable prediction of the gear STE response even in the presence of deviations. The manufacturing errors cause different trends of STE response, with up to 8 μm difference at low torque. The robustness of the predictive numerical tool is validated, which enables further confident parametric studies. Finally, the dynamic behavior is investigated. Important differences are detected for gears having the same macro geometry and different manufacturing errors. The meshing excitations resulting from gear uncertainties lead to notable fluctuations in the dynamic responses.

Novel complementary Sziklai pair based high gain low noise small-signal amplifiers

<span lang="EN-US">A new paired configuration of opposite polarity BJTs, the “complementary Sziklai pair” is introduced in the series of multi-BJT-based devices like Darlington and Sziklai pair, and its viability is tested in small-signal common emitter (CE) and common collector (CC) amplifier configurations. The Darlington and Sziklai both face the problem of poor frequency response at a higher frequency which is addressed by the proposed configuration. The proposed pair with CE amplifier holds class-A amplification property with a high voltage gain of 200.05, a high current gain of 11.62, wider bandwidth of 1.64 MHz, and a low THD of 1.29E-6%, hence supports the potential of wide applicability in analog communication. Similarly, the proposed pair with CC configuration produces approximately a unit current gain of 0.99 with wider bandwidth of 1.90 MHz and low THD of 1.76E-6%, therefore it can be used as a current buffer in a generalized current follower circuit. Conclusively, the device structure of this new BJT pair may be considered the third consecutive member of the series of Darlington pair and Sziklai pair. The layout of the proposed CE and CC amplifier occupy small areas of 158.30 μm<sup>2</sup> (10.23×15.47 μm) and 141.16 μm<sup>2</sup> (10.20×13.84 μm) respectively in 180 nm process technology.</span>

Genomic and Transcriptomic Profiles of Blastoid and Pleomorphic Mantle Cell Lymphoma Are Distinct from Classic Histology Mantle Cell Lymphoma

Introduction - Patients (pts) with mantle cell lymphoma (MCL) with blastoid (B-MCL) and pleomorphic (P-MCL) histology are traditionally considered as high risk; however, there is a paucity of information regarding the differences between P-MCL and B-MCL compared to classic MCL (C-MCL) histology. In this study, we present a comprehensive genomic and transcriptomic portrait of B-MCL and P-MCL. Methods - We conducted comprehensive molecular profiling using whole exome (WES) and bulk RNA sequencing (RNA seq) among the evaluable pt samples (n=260) from our center (MDA cohort) and previously reported cohorts from Bea et al ( PNAS 2013) (n=29) and Agarwal et al ( Nature Medicine 2019) (n=15) respectively. Pts with WES were (n=195) including n=151, n=29 and n=15 for MDA, Bea and Agarwal respectively while 175 pts underwent RNA sequencing (all MDA). This cohort study was conducted under an IRB approved protocol for MCL patients at our center. Patient characteristics, somatic mutation profiles, copy number abnormalities and gene expression profiles (GEP) were analysed. Lymph node, bone marrow, blood samples and any other tissue biopsies were utilized. DNA and RNA were extracted from FFPE sections from lymph nodes and non-nodal tissues. Joint WES and RNA-seq mutation calling, GEP, and transcriptomic cell deconvolution were performed using the BostonGene automated pipeline. WES and bulk RNA sequencing were performed with Illumina HiSeq4000 using a 76bp paired end configuration. Results - Among the 195 pts with WES, the distribution of tissue types was 133 nodal, 33 bone marrow, 25 blood, 4 spleen and other tissues. Mutation distribution and copy number analysis was performed for 99 C-MCL , 72 B-MCL, and 20 P- MCL pts. In the mutation profile, we found that the percentage of ATM mutations was comparable among the 3 pt groups (51%/50%/39%). The frequency of TP53 mutations was significantly lower in C-MCL (23%) compared to B-MCL (51%) and P-MCL (39%) (p < 0.001; Figure 1). NOTCH2 gain of function mutations were found in 11% of B-MCL and 4.6% of C-MCL but not detected in P-MCL. The NFkBIE Y254Sfs*13 mutation was exclusively found in B-MCL. Blastoid samples were enriched with CCND1 E36K mutations (7 of 16 CCND1 mut), while C-MCL had 2 of 16. P-MCL had a higher prevalence of SMARCA4 and DNMT3A mutations compared to B-MCL and C- MCL. We further observe that P-MCL pts exhibited higher polyploidy and aneuploidy than B-MCL and C-MCL ( p < 0.001; Figure 2), indicating that compared to C-MCL, genomic instability decreased from P-MCL to B-MCL. The most frequent arm level amplifications in P-MCL compared to B-MCL were 8q (=MYC) (38%) and 18q (=BCL2) (38%). In C-MCL and B-MCL the 3q (=BCL6) was frequently amplified (28% and 30%). MALT1, Bcl2 and CARD11 gene amplifications were highest in P-MCL. These differences were further supported when the data were compared at the gene level. Comparison of the deletion frequencies revealed that 9p (CDKN2A/B) and 17p (TP53) were frequently lost in B and P-MCL (~40%). Del8p, 6q, 10q, and 16q were frequently deleted in P-MCL compared to B-MCL. At the segmental level, mostly altered segments included del9p21.1-24.3, del13q14.2-14.3, and del17p12-13.3 that span genes like CDKN2A/B, miR15A, and TP53. Next, we performed GSEA analysis using RNA-seq data. The metabolic reprogramming pathway was upregulated in both B and P-MCL compared to C-MCL (p = 0.0096). The proportion of pts with an immune desert (D) “cold” tumor microenvironment associated with refractory disease was higher in P-MCL (50%) than in C or B-MCL. Conclusions -B and P-MCL exhibit a distinct molecular profile compared to C-MCL. P and B-MCL have the highest degree of aneuploidy and exhibit an immune cold tumor microenvironment. Further studies are ongoing to refine the molecular differences among B and P-MCL compared to C-MCL.

On the use of artificial intelligence in predicting the compressive strength of various cardboard packaging

AbstractArtificial intelligence is increasingly used in various branches of engineering. In this article, artificial neural networks are used to predict the crush resistance of corrugated packaging. Among the analysed packages were boxes with ventilation openings, packages with perforations and typical flap boxes, which make the proposed estimation method very universal. Typical shallow feedforward networks were used, which are perfect for regression problems, mainly when the set of input and output parameters is small, so no complicated architecture or advanced learning techniques are required. The input parameters of the neural networks are selected so as to take into account not only the material used for the production of the packaging but also the dimensions of the box and the impact of ventilation holes and perforations on the load capacity of individual walls of the packaging. In order to maximize the effectiveness of neural network training process, the group of input parameters was changed so as to eliminate those to which the sensitivity of the model was the lowest. This allowed the selection of the optimal configuration of training pairs for which the estimation error was on the acceptable level. Finally, models of neural networks were selected, for which the training and testing error did not exceed 10%. The demonstrated effectiveness allows us to conclude that the proposed set of universal input parameters is suitable for efficient training of a single neural network model capable of predicting the compressive strength of various types of corrugated packaging.

Transvection between nonallelic genomic positions in Drosophila.

In Drosophila, pairing of maternal and paternal homologous chromosomes can permit trans-interactions between enhancers on one homolog and promoters on another, an example of transvection. Although trans-interactions have been observed at many loci in the Drosophila genome and in other organisms, the parameters that govern enhancer action in trans remain poorly understood. Using a transgenic reporter system, we asked whether enhancers and promoters at nonallelic, but nearby, genomic positions can communication in trans. Using one transgenic insertion carrying the synthetic enhancer GMR and another nearby insertion carrying the hsp70 promoter driving a fluorescent reporter, we show that transgenes separated by 2.6 kb of linear distance can support enhancer action in trans at the 53F8 locus. Furthermore, transvection between the nonallelic insertions can be augmented by a small deletion flanking one insert, likely via changes to the paired configuration of the homologs. Subsequent analyses of other insertions in 53F8 that carry different transgenic sequences demonstrate that the capacity to support transvection between nonallelic sites varies greatly, suggesting that factors beyond the linear distance between insertion sites play an important role. Finally, analysis of transvection between nearby nonallelic sites at other genomic locations shows evidence of position effects, where one locus supported GMR action in trans over a linear distance of over 10 kb, whereas another locus showed no evidence of transvection over a span <200 bp. Overall, our data demonstrate that transvection between nonallelic sites represents a complex interplay between genomic context, interallelic distance, and promoter identity.

Analysis and Design of Novel 180° Hybrid for U-Band Monolithic Subharmonic Mixer in 0.15-μm GaAs pHEMT Technology

In this brief, a novel reduced-size 1800 hybrid is presented to implement a U-band subharmonic mixer (SHM) via a 0.15-μm GaAs pHEMT process. The isolations between Σ-port and -port of the proposed 1800 hybrid are significantly enhanced by two structures: one is a compact multiconductor edge-coupled line balun with artificial transmission line and the other is an in-phase power divider composed of λLO/4 coupled line. As a proof-of-principle demonstration, a single balanced SHM with an antiparallel diode pair configuration is designed and fabricated, which exhibits a conversion gain of -12.25 dB 1 1.55 dB within the operating RF frequency of 40 to 60 GHz under 14 dBm LO pumping power. The improved isolations of LO-to-RF and 2LO-to-RF are 33 to 47 dB and 44 to 57 dB, respectively. The measured results surpass previously reported performance of SHMs.

Viscous effects on morphological and thermodynamic non-equilibrium characterizations of shock–bubble interaction

A two-fluid discrete Boltzmann model with a flexible Prandtl number is formulated to study the shock–bubble interaction (SBI). This paper mainly focuses on the viscous effects on morphological and thermodynamic non-equilibrium (TNE) characterizations during the SBI process. Due to the rapid and brief nature of the SBI process, viscosity has a relatively limited influence on macroscopic parameters but significantly affects the TNE features of the fluid system. Morphologically, viscosity affects the configuration of the vortex pair, increases both the amplitudes of gradients of average density and average temperature of the fluid field, and reduces circulation of the bubble. As a higher viscosity fluid absorbs more energy from the shock wave, it leads to an increase in both the proportion of the high-density region and the corresponding boundary length for a fixed density threshold. The spatiotemporal features of TNE quantities are analyzed from multiple perspectives. The spatial configuration of these TNE quantities exhibits interesting symmetry, which aids in understanding the way and extent to which fluid unit deviates from the equilibrium state. Theoretically, viscosity influences these TNE quantities by affecting the transport coefficients and gradients of macroscopic quantity. Meanwhile, the viscosity increases the entropy production rate originating from the non-organized momentum flux mainly through amplifying the transport coefficient and enhances the entropy production rate contributed by the non-organized energy flux by raising the temperature gradient. These multi-perspective results collectively provide a relatively comprehensive depiction of the SBI.

Insight into coupled Ni-Co dual-metal atom catalysts for efficient synergistic electrochemical CO2 reduction

The development of highly active, selective, and stable electrocatalysts can facilitate the effective implementation of electrocatalytic CO2 conversion into fuels or chemicals for mitigating the energy crisis and climate problems. Therefore, it is necessary to achieve the goal through reasonable material design based on the actuality of the operational active site at the molecular scale. Inspired by the stimulating synergistic effect of coupled heteronuclear metal atoms, a novel Ni-Co atomic pairs configuration (denoted as NiN3©CoN3-NC) active site was theoretically screened out for improving electrochemical CO2 reduction reaction (CO2RR). The structure of NiN3©CoN3-NC was finely regulated by adjusting Zn content in the precursors Zn/Co/Ni-zeolite imidazolate frameworks (Zn/Co/Ni-ZIFs) and pyrolysis temperature. The structural features of NiN3©CoN3-NC were systematically confirmed by aberration-corrected HAADF-STEM coupled with 3D atom-overlapping Gaussian-function fitting mapping, XAFS, and XRD. The results of theoretical calculations reveal that the synergistic effect of Ni-Co atomic pairs can effectively promote the *COOH intermediate formation and thus the overall CO2RR kinetic was improved, and also restrained the competitive hydrogen evolution reaction. Due to the attributes of Ni-Co atomic pairs configuration, the developed NiN3©CoN3-NC with superior catalytic activity, selectivity, and durability, with a high turnover frequency of 2265 h−1 at −1.1 V (vs. RHE) and maximum Faradaic efficiency of 97.7% for CO production. This work demonstrates the great potential of DACs as highly efficient catalysts for CO2RR, provides a useful strategy to design heteronuclear DACs, exploits the synergistic effect of multiple metal sites to facilitate complex CO2RR catalytic reactions, and inspires more efforts to develop the potential of DACs in various fields.

Active Site Engineering and Theoretical Aspects of "Superhydrophilic" Nanostructure Array Enabling Efficient Overall Water Electrolysis.

The rational design of noble metal-free electrocatalysts holds great promise for cost-effective green hydrogen generation through water electrolysis. In this context, here, the development of a superhydrophilic bifunctional electrocatalyst that facilitates both oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in alkaline conditions is demonstrated. This is achieved through the in situ growth of hierarchical NiMoO4 @CoMoO4 ·xH2 O nanostructure on nickel foam (NF) via a two-step hydrothermal synthesis method. NiMoO4 @CoMoO4 ·xH2 O/NF facilitates OER and HER at the overpotentials of 180 and 220mV, respectively, at the current density of 10mA cm-2 . The NiMoO4 @CoMoO4 ·xH2 O/NF ǁ NiMoO4 @CoMoO4 ·xH2 O/NF cell can be operated at a potential of 1.60V compared to 1.63V displayed by the system based on the Pt/C@NFǁRuO2 @NF standard electrode pair configuration at 10mA cm-2 for overall water splitting. The density functional theory calculations for the OER process elucidate that the lowest ΔG of NiMoO4 @CoMoO4 compared to both Ni and NiMoO4 is due to the presence of Co in the OER catalytic site and its synergistic interaction with NiMoO4 . The preparative strategy and mechanistic understanding make the windows open for the large-scale production of the robust and less expensive electrode material for the overall water electrolysis.

Tetragonal dipole dominated Zener relaxation in BCC-structured Fe-17at.%Ga single crystals

The stress-induced reorientation of the low-symmetry defects due to substitution atom pairs can give rise to an internal friction peak (Zener relaxation) and the first-nearest-neighbor substitutional atom pairs are plainly considered as the dominant contribution. Here, the Zener relaxation in the body-centered cubic (BCC) FeGa single crystals with different orientations was investigated, which against intuition originates primarily from the stress-induced reorientation of the second-nearest-neighbor Ga-Ga atom pairs. This Ga-Ga atom pair configuration is prevalent at high temperatures as directly observed by high-temperature in situ electron microscopy experiments. This phenomenon establishes non-ambiguously a direct correlation between Zener relaxation strengths and magnetostrictive properties. In addition, it was found that the diffusion activation energy of Ga atoms in FeGa single crystals is significantly lower than that in other iron-based alloys, suggesting that this value is closer to the actual diffusion activation energy of Ga atoms in FeGa alloys. These findings offer valuable insights into the study of short-range ordering in BCC alloys and the exploration of their functional properties.