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Corrosion of mild steel has gained a lot of attention by many industries and academia. This study was aimed to find the corrosion inhibition properties of hydrazine and its 11 derived molecules for mild steel using computational method, namely, the density functional theory with Beck 3‐parameter Lee Yang and Parr functional along with the 6‐311++G (d, p) basis set using simple quantum chemical parameters. The main quantum chemical parameters were energies of highest occupied and lowest unoccupied molecular orbitals and their energy gap, dipole moment, hardness, softness, electrophilicity index, the fractions of electrons transmitted, the change energy back‐donation, electron‐donating power, electron‐accepting power, molecular electrostatic potential, and Fukui function as well as polarizability. The results indicated that hydrazine derivatives have good anticorrosion nature which is consistent with the experimental findings. Out of the 12 target inhibitor molecules, N′‐(3‐nitrobenzylidene) hydrazine carbodithioic acid (NBHCA) and N′‐(4‐dimethylaminobenzylidene) hydrazine carbodithioic acid (DABHCA) are the most effective inhibitors. According to the value of the quantum chemical parameters, EHOMO, ΔEgap, Χ, η, σ, ε, ΔN, α, and ΔEb-d DABHCA showed the top effective anticorrosion inhibitor, and by the value of the quantum chemical parameters, ELUMO, TE, ω−, and ω+ NBHCA showed an effective anticorrosion inhibitor. The quantum chemical parameter data showed that NBHCA and DABHCA are nearly equivalent in their values, which is consistent with experimental values. Furthermore, a multiple‐linear regression equation was proposed as a quantitative structural activity relationship model to relate the calculated molecular descriptors of hydrazine derivatives to their experimental inhibition efficiencies obtained from literature. As a result, this model showed an excellent accuracy with an R‐squared of 0.924 and this uses to predict inhibition efficiencies of another molecules. [ABSTRACT FROM AUTHOR]

In the last decade, with the development of the electric vehicle industry and their acceptance in human societies, the participation plan of electric vehicles in supplying the load of the network has been taken into consideration. One of the requirements of this plan is the optimal location of the stations for these vehicles in the network so that they play an effective role in the operation of the network. In this regard, along with the construction of charging and discharging stations for electric vehicles, the construction of renewable sources in the network can play a complementary role for these stations. In this paper, the effect of using renewable resources as a supplement for smart charging stations and the placement of these stations to achieve technical and economic goals have been investigated. In order to manage the demand on the side of consumers and even out the load curve, the time of use mechanism as one of the demand response programs has been considered in this study. In this research, the improved nondominant sorting genetic algorithm is proposed to solve the problem, and the results of the proposed method are also compared with the conventional genetic and particle swarm optimization algorithms. All the simulations have been done in the MATLAB software and on the IEEE 33‐bus network. Based on the obtained results, after the implementation of the proposed plan in the distribution network, the objective functions of the loss, voltage drop, and the total cost have been reduced by 13.6%, 58.7%, and 54.4%, respectively, compared to the base conditions of the network. [ABSTRACT FROM AUTHOR]

The electrostatic potential within porous materials critically influences applications like gas storage, catalysis, sensors and semiconductor technology. Precise control of this potential in covalent organic frameworks (COFs) is essential for optimizing these applications. We propose a straightforward method to achieve this by employing electric quadrupolar building blocks. Our comprehensive models accurately reproduce the electrostatic potential in 2D-COFs, requiring only a few parameters that depend solely on local electrostatic properties, independent of the COF's lattice structure and topology. This approach has been validated across various systems, including conjugated and non-conjugated building blocks with different symmetries. We explore single-layer, few-layer, and bulk systems, achieving changes in the potential which exceed one electronvolt. Stacking configurations such as eclipsed AA, serrated AA', and inclined stacking all exhibit the tuning effect with minor variations. Finally, we discuss the impact of these potential manipulations on applications like ion and gas uptake. [ABSTRACT FROM AUTHOR]

The doubly-fed induction generator (DFIG) is vulnerable to overcurrent at the stator winding and overvoltage at the DC link due to voltage drop after the grid fault. The large wind farm may have a capacity of several million MWs, whose tripping yields a notable power imbalance and frequency drop in the power systems, which may be avoided by the low-voltage ride-through (LVRT) strategies implemented with the hardware or software. The latter has the merits of low cost and easy to realize, thus studied in this paper. Considering the grid fault uncertainty and DFIG parameters' correlation, this paper newly introduces the sliding mode structure into the passive control to improve the performance of the inner current control loop of the rotor-side converter (RSC), thus proposing a passive sliding mode control (P-SMC) based RSC control strategy to improve the LVRT capability of the DFIG. The time domain analysis with different fault severities, i.e., voltage drops, at the point of public coupling (PCC) is performed. The simulation results with the P-SMC control or not are obtained and compared to verify the control effect and the robustness of the proposed LVRT strategy. This study is beneficial for maintaining power system security against fast-increasing wind power. [ABSTRACT FROM AUTHOR]

Induction motors are the most common type of motor in power systems, constituting approximately 70–90% of the dynamic loads, making them significant contributors to system dynamics. In transient voltage stability analysis, dynamic equivalent models are commonly used to simplify the representation of a group of induction motors. This paper presents a method for the grouping and aggregation of induction motors at a common bus. Firstly, grouping rules are provided for clustering induction motors into several subgroups based on the mechanical principles of rotor force and motion, and aggregation rules are provided for aggregating a motor subgroup into a single-unit model based on the relationship between voltage drop and power transmission in distribution networks. Secondly, guided by the grouping rules, high-speed remaining electromagnetic torque and low-speed remaining electromagnetic torque are defined as new clustering indicators, and an adaptive K-means clustering method using silhouette coefficient verification is introduced to obtain the optimal motor subgroups. Thirdly, guided by the aggregation rules, a dynamic equivalent method is further introduced to obtain the equivalent single-unit model from a motor subgroup. Lastly, a transient voltage stability simulation in a typical distribution network is presented to illustrate that the proposed clustering and equivalent methods are more reasonable, accurate, and effective than traditional methods, as the obtained model has better dynamic characteristics and can more accurately reproduce the process of voltage collapse. [ABSTRACT FROM AUTHOR]

Electric vehicles (EVs) are transforming the transportation sector, driven by the rapid expansion of charging infrastructure, including fast-charging stations (FCSs), significantly reducing charging time compared to standard charging stations. Despite the advantages of faster charging, the substantial power demand of EVs poses significant technical challenges for distribution networks. In particular, the existing literature has a research gap regarding how FCSs may impact or interact with step-voltage regulators' (SVRs) tap operations. In this study, we characterize and evaluate the effects of fast recharging at varying penetration levels (PLs) on SVRs' tap operations using probabilistic simulations and sensitivity analysis. To address these challenges, we propose a local and innovative application of the Volt/Var control on EV fast charging. The proposed application aims to inject reactive power into the network, depending on the FCS's nominal active power, when the bus voltage connected to the FCS exceeds a minimum value. Our research on an actual feeder in northern Brazil reveals that reducing the active power supplied to the vehicle or oversizing the charging station power converters is unnecessary. Furthermore, our strategy reduces the probability of undervoltage violations and minimizes SVR tap changes, mitigating EVs' impact on voltage quality. [ABSTRACT FROM AUTHOR]

Pulsars often display systematic variations in the position and/or intensity of the subpulses, the components that comprise each single pulse. Although the drift of these subpulses was observed in the early years of pulsar research, and their potential for understanding the elusive emission mechanism was quickly recognized, there is still no consensus on the cause of the drift. We explore the electrodynamics of two recently proposed or refined drift models: one where plasma lags behind corotation, connecting the drift with the rotational pole; and another where plasma drifts around the electric potential extremum of the polar cap. Generally, these are different locations, resulting in different drift behaviours, that can be tested with observations. In this study, however, we specifically examine these models in the axisymmetric case, where the physics is well understood. This approach seems counter-intuitive as both models then predict similar large-scale plasma drift. However, it allows us to show, by studying conditions within the sparks for both models, that the lagging behind corotation model is inconsistent with Faraday's law. The modified carousel (MC) model, where plasma drifts around the electric potential extremum, not only aligns with Faraday's law, but also provides a future direction for developing a comprehensive model of plasma generation in the polar cap region. Unlike previous models, which considered the drift only inside the discharging regions, the MC model reveals that the electric field between the discharges is not completely screened, and plasma drifts there – a paradigm shift for the drifting subpulse phenomenon. [ABSTRACT FROM AUTHOR]

Distributed power networks have a large number of photovoltaic power sources. The bidirection of power flow, different transient control strategies, and installation locations make the transient characteristics highly complex and unpredictable. The vast network of the distribution system makes it almost impossible to predict the electrical quantities of each branch. Reasonable aggregation modeling of the distribution network can greatly simplify the network topology, facilitating transient control and the setting of relay protection settings. An aggregated equivalent modeling method based on the LSTM neural network for distributed PV fault external characteristics is proposed. This method equates the complex distribution network to a highly nonlinear but controllable current source. The method can output the I–V curves of equivalent PV system parallel points under any output power and is able to predict the fault characteristics of the equivalent system after a voltage drop at the parallel point. Compared to traditional mechanistic modeling, this method does not require specific modeling of complex physical systems and is able to accurately map the strong nonlinear inputs and outputs of distribution networks. The established LSTM model first uses a one-dimensional convolutional layer for feature extraction of the PV power coefficients (input), and then two hidden layers are utilized to process the sequence data; the vectors are mapped into a sequence of external characteristic curves (output) in a fully connected layer. A typical distribution network is built based on the traditional PV power model, and a large number of different output combinations are selected for simulation to provide an effective training set and validation set data for LSTM model training. By using the training set data, the weights and offset coefficients of each layer of the LSTM are continuously optimized until the model with the smallest overall error is obtained, which is the optimal model. Finally, the optimal model is utilized to establish an equivalent distribution network system, different degrees of voltage drops are set up at the grid-connected points, the fault characteristics are compared with those of the complete model, and the simulation results can prove the reliability and practicality of the proposed method. [ABSTRACT FROM AUTHOR]

In recent years, with the continuous growth in power demand, lithium-ion batteries (LIBs) have become an indispensable component of various electronic devices, transportation vehicles, and energy systems. The safety performance of LIBs is one of the most significant issues facing their continued development. In battery systems, the presence of arcs constitutes a significant safety hazard that necessitates attention; the thermal runaway (TR) of LIBs releases a large quantity of particles with elevated temperature and high velocity, probably resulting in arc failures. Changes in the insulation structure inside battery packs and the accumulation of particulate matter resulting from the TR of battery cells are potential causes of arc-induced disasters. In this study, we utilized fully charged 71 Ah ternary LIB Li (Ni0.8Co0.1Mn0.1) O2 (NCM811) pouch cell samples and collected the vented particles in an inert atmosphere after TR. All the settled particles were classified into six groups; by conducting experiments with different particle sizes, electrode spacings, and circuit loads, the patterns of the particle-induced arcs were understood. The results indicate that as the particle size increases, the critical breakdown voltage decreases. Regarding electrode spacing and circuit load resistance, larger values require higher critical breakdown voltages. The research results provide valuable guidance for the electrical protection and safety design of battery systems. [ABSTRACT FROM AUTHOR]

The performance of molecular docking can be improved by comparing the shape similarity of the flexibly sampled poses against the target proteins' inverted binding cavities. The effectiveness of these pseudo-ligands or negative image-based models in docking rescoring is boosted further by performing enrichment-driven optimization. Here, we introduce a novel shape-focused pharmacophore modeling algorithm O-LAP that generates a new class of cavity-filling models by clumping together overlapping atomic content via pairwise distance graph clustering. Top-ranked poses of flexibly docked active ligands were used as the modeling input and multiple alternative clustering settings were benchmark-tested thoroughly with five demanding drug targets using random training/test divisions. In docking rescoring, the O-LAP modeling typically improved massively on the default docking enrichment; furthermore, the results indicate that the clustered models work well in rigid docking. The C+ +/Qt5-based algorithm O-LAP is released under the GNU General Public License v3.0 via GitHub (https://github.com/jvlehtonen/overlap-toolkit). Scientific contribution: This study introduces O-LAP, a C++/Qt5-based graph clustering software for generating new type of shape-focused pharmacophore models. In the O-LAP modeling, the target protein cavity is filled with flexibly docked active ligands, the overlapping ligand atoms are clustered, and the shape/electrostatic potential of the resulting model is compared against the flexibly sampled molecular docking poses. The O-LAP modeling is shown to ensure high enrichment in both docking rescoring and rigid docking based on comprehensive benchmark-testing. [ABSTRACT FROM AUTHOR]

In this study, two new molecules were synthesized from the reaction of 2-methyl-1H-benzo[d]imidazole with aryl halides in the presence of a strong base. The structures newly of synthesized 1,2-disubstituted benzimidazole compounds were characterized using spectroscopic techniques (FT-IR, 1HNMR, 13CNMR) and chromatographic technique (LC/MS). For discovering an effective anticancer drug, the developed heterocyclic compounds were screened against three different human cancer cell lines (A549, DLD-1, and L929). The results demonstrated that of IC50 values of compound 2a were higher as compared to cisplatin for the A549 and DLD-1 cell lines. The frontier molecular orbital (FMO), and molecular electrostatic potential map (MEP) analyses were studied by using DFT (density functional theory) calculations at B3LYP/6-31G** level of theory. The molecular docking studies of the synthesized compound with lung cancer protein, PDB ID: 1M17, and colon cancer antigen proteins, PDB ID: 2HQ6 were performed to compare with experimental and theoretical data. Compound 2a had shown the best binding affinity with -6.6 kcal/mol. It was observed that the theoretical and experimental studies carried out supported each other. [ABSTRACT FROM AUTHOR]

Aiming at the solid oxide fuel cell (SOFC) applied to the ship DC microgrid in the face of pulse load disturbance is prone to make the SOFC voltage drop too large leading to the DC grid oscillation problem. In this paper, a stability criterion method for SOFC-Li battery DC system based on hybrid potential function is proposed. Firstly, a mathematical model of shipboard DC microgrid with SOFC-Li battery is established and the accuracy of the model is verified. Then, the stability criterion of the system based on the hybrid potential function under large disturbances is constructed. Subsequently, the effects of system stability under impulse load conditions were analysed under different parameters. Based on the constructed criterion, simulation verification of the stability boundary conditions of the SOFC system operating independently or jointly with a lithium battery system is carried out. The experimental results show that the proposed stability criterion and control strategy are effective in accurately predicting the system stability boundary. The experimental results verify the effectiveness of the proposed method in improving the stability of the system and provide a theoretical basis for further research on the dynamic characteristics of SOFC systems under complex load conditions. [ABSTRACT FROM AUTHOR]

The present article deals with the modulation of electroosmotic flow (EOF) and transport of ionic species within soft nanochannels. The power-law model is adopted to consider the non-Newtonian nature of bulk electrolyte. The soft layer grafted along the rigid walls often bears ionizable functional groups, which in turn leads to the net volumetric charge. Besides, the dielectric permittivity of the soft layer is in general lower than that of the ambient electrolyte solution, which in turn leads to ion partitioning effect. The net volumetric charge within the soft polymeric layer coated along the channel walls may be moderate to large. For such a case, the ion steric effect may play a pivotal role on the modulation of electrostatic potential and thereby the flow field across the channel. In the present article, we aim to study the flow modulation across the soft nanochannels considering all such intrinsic effects. The mathematical model is based on modified Poisson−Boltzmann equations based on Carnahan−Striling model, Cauchy momentum equation for flow field. The governing equations are solved via a suitable numerical scheme based on finite difference method to calculate the electrostatic potential as well as flow velocity. We further analyze the impact of pertinent parameters on the flow modulation and ion selectivity parameter. [ABSTRACT FROM AUTHOR]

During the modulation process of the VSI motor drive system, the nonlinear errors caused by the dead-time and conduction voltage drop will increase the phase current harmonic distortion and the torque ripple. To solve this problem, a novel dead-time free modulation scheme is proposed in this paper. In the non-zero crossing region of the phase current, the switching tube, whose body diode can provide a continuation path, is set as off-state, the driving signal is only implemented on another switching tube with the same bridge arm, and the errors caused by the conduction voltage drop and switching delay are compensated to the pulse duration. At the same time, to suppress the zero current clamp effect that exists near the zero crossing point of the phase current, another modulation scheme for the phase current crossing zero in advance is proposed, which avoids the complicated determination and calculation of the current polarity near the zero crossing point of the current. Both of the above modulation schemes eliminate the dead-time, and the switching principle is presented. In addition, to suppress the impact of the current ripple and high-frequency noise on the accuracy of the phase current detection, a second-order resonance digital filter without phase shift is introduced. Finally, compared to two deadtime compensation methods, the effectiveness and superiority of the proposed dead-time free modulation scheme are verified by the experimental results. [ABSTRACT FROM AUTHOR]

This paper is concerned with a linear theory of thermopiezoelectricity in which the second gradient of the displacement, the second gradient of the electric potential and the second temperature gradient are included in the classic set of independent constitutive variables. The present paper is based on Green–Naghdi thermomechanics. The introduction of the entropy flux tensor leads to constitutive equations that depend on the second temperature gradient. The fundamental boundary-initial-value problems are formulated and the uniqueness of the solution is studied. Two applications of the theory are presented. We study the problem of a concentrated charge density acting in an unbounded region, as well as the effects of a concentrated heat source. [ABSTRACT FROM AUTHOR]

We investigate the Cauchy problem of the one dimensional Maxwell-Schrödinger (MS) system under the Lorenz gauge condition. Different from the classical case, we consider the electromagnetic and electrostatic potentials which are growing at space infinity. More precisely, the electrostatic potential is allowed to grow linearly, while for the electromagnetic potential the growth is sublinear. Based on the energy estimates and the gauge transformation, we prove the global existence and the uniqueness of the weak solutions to this system. [ABSTRACT FROM AUTHOR]

We are concerned with a simplified quantum energy-transport model for bipolar semiconductors, which consists of nonlinear parabolic fourth-order equations for the electron and hole density; degenerate elliptic heat equations for the electron and hole temperature; and Poisson equation for the electric potential. For the periodic boundary value problem in the torus T d , the global existence of weak solutions is proved, based on a time-discretization, an entropy-type estimate, and a fixed-point argument. Furthermore, the semiclassical limit is obtained by using a priori estimates independent of the scaled Planck constant. [ABSTRACT FROM AUTHOR]

We present a novel solid form of monascin, an azaphilonoid derivative extracted from Monascus purpureus‐fermented rice. The crystal structure, C21H26O5, was characterized by single‐crystal X‐ray diffraction and belongs to the orthorhombic space group P212121. To gain insight into the electronic properties of the short contacts in the crystalline state of monascin, we utilized the Experimental Library of Multipolar Atom Model 2 (ELMAM2) database to transfer the electron density of monascin in its crystalline state. Hirshfeld surface analysis, fingerprint analysis, electronic properties and energetic characterization reveal that intermolecular C—H...O hydrogen bonds play a crucial role in the noncovalent bonding interactions by connecting molecules into two‐ and three‐dimensional networks. The molecular electrostatic potential (MEP) map of the monascin molecule demonstrates that negatively charged regions located at four O atoms are favoured binding sites for more positively charged amino acid residues during molecular recognition. In addition, powder X‐ray diffraction confirms that no transformation occurs during the crystallization of monascin. [ABSTRACT FROM AUTHOR]

An edge-confined single-species plasma will relax to create a potential energy hill that climbs from the boundary. This hill represents a potential well for species of the opposite sign and can be a means to confine the second species. With this ultimate application in mind, we have studied the relation between the plasma temperature, the number of confined particles, and the electrostatic potential well that forms in a fully non-neutral plasma of electrons in a trapping volume with an artificially structured boundary (ASB). An ASB is a structure that produces periodic short-range static electric and magnetic fields for confining a plasma. To perform a detailed analysis on this topic, simulations using a particle-in-cell code have been performed. By varying the configurational elements of the ASB, such as the bias on the boundary electrodes and the internal radius of the structure, coupled with a course thermalization process and a prescribed threshold for particle leakage, potential well values were determined for a range of plasma temperatures and confinement conditions. Maximum well depths were observed below a threshold plasma temperature in each configuration. This study gives insight into the limitations of primary particle confinement with this type of structure and optimal conditions for the formation of a potential well that might be utilized to confine a second species. [ABSTRACT FROM AUTHOR]

Context: Corrosion, the degradation of materials due to chemical reactions with their environment presents significant challenges both economically and environmentally. It affects various industries, including construction, transportation, and manufacturing, leading to equipment failures, safety hazards, and increased maintenance costs. Coumarin derivatives have shown promise due to their inherent chemical properties and potential for biodegradability. In this study, a series of the coumarin derivatives were examined in silico to reveal their potential corrosion inhibition properties toward the Fe(110) and Cu(111) surfaces. The compounds investigated include coumarin (2H-chromen-2-one, 1), furanocoumarin (7H-furo[3,2-g]chromen-7-one, 2), dihydrofurano coumarin (2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 3), pyrano coumarin–linear type (8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, 4), pyrano coumarin–angular type (8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, 5), bicoumarin (3,3'-methylenebis(2H-chromen-2-one), 6), and phenyl coumarin (4-phenyl-2H-chromen-2-one, 7). The findings suggest that the bicoumarin derivative 6 exhibits the lowest adsorption energy with the Fe(110) surface, while the same energy absolute value is about two times lower for the Cu(111) surface. This is due to the formation of a planar configuration of a molecule of 6 on the metal surfaces with the participation of both coumarin fragments upon interacting with the Fe(110) surface, while one coumarin fragment interacts with the Cu(111) surface. Methods: Density functional theory (DFT) calculations were employed to study the electronic properties of the coumarin derivatives. The specific computational method used was B3LYP, a hybrid functional that combines with the 6–311 + + G(d,p) basis set. Each coumarin derivative was first subjected to a geometry optimization to find the most stable molecular structure. Electronic properties, dipole moments, and molecular electrostatic potential surfaces were calculated. The Monte Carlo simulations were used to model the adsorption behavior of the coumarin derivatives on metal surfaces, namely, Fe(110) and Cu(111). These simulations allowed to visualize interaction of the studied molecules with the metal surfaces, which is crucial for their function as corrosion inhibitors. The present study provides a comprehensive understanding of the corrosion inhibition potential of the applied coumarin derivatives. The insights gained from these methods can inform the development of effective, sustainable corrosion inhibitors that are both environmentally friendly and highly efficient. [ABSTRACT FROM AUTHOR]

Context: To explore the influence of the external electric field (EEF) on ε-CL-20. The molecular structure, frontier molecular orbitals (FMOs), global reactivity parameters (GRP), surface electrostatic potential, nitro charge, and UV–Vis spectra of ε-CL-20 under EEF were studied using density functional theory (DFT). The calculation results show that the electric field applied along N16-N24 has a significant effect on the structure of ε-CL-20. With an increase in the positive EEF, the bond length of the initiating bond decreases, and the bond order and bond dissociation energy increase, which increases the thermal stability of ε-CL-20 to a certain extent. In addition, with an increase in the positive EEF intensity, the LUMO migrates from both sides of the positive electric field to one side of the nitro group, and the HOMO migrates from the skeleton to the nitro group. It is worth noting that in the negative EEF, when the electric field strength changed from 0 to 0.016 a.u., the negative charge of the total nitro group gradually decreased. When the electric field strength becomes 0.02 a.u., the negative charge of the total nitro group suddenly increases, and ε-CL-20 is significantly polarized. When the electric field strength is sufficiently strong, the occupied and unoccupied orbitals of the ε-CL-20 molecule change, resulting in a change in the energy level difference between the occupied and unoccupied orbitals, which further excites the corresponding excited state, resulting in a new UV–Vis absorption peak. Methods: Based on the density functional theory (DFT), the structural optimization and energy calculation were carried out by using B3LYP/6–311 + G(d, p) and B3LYP/def2-TZVPP methods, respectively. After optimization convergence, vibration analysis was performed without imaginary frequencies to obtain stable configurations. Then the molecular structure, frontier molecular orbitals (FMOs), global reactivity parameters (GRP), surface electrostatic potential, nitro charge, and UV–Vis spectra were analyzed. [ABSTRACT FROM AUTHOR]

Context: Phosphite esters, a class of organo-phosphorus compounds, are widely used as non-discolouring antioxidants in many polymeric products. Apart from normal radical scavenging, they prevent the splitting of hydroperoxides (ROOH), one of the initial products of autoxidation, from forming extremely reactive free radicals such as alkoxy (RO.) and hydroxy (.OH) radicals. The inherent molecular properties of antioxidants and the chemistry of their action are essential for researchers working in this field of science. Four organo-phosphorous compounds well-known for their antioxidant activity are selected here for theoretical analysis: Tri(m-methylphenyl) phosphite (m-TMPP), Tri(4-methyl-2,6-di-tert-butylphenyl) phosphite (TMdtBPP), Tri(allylphenyl) phosphite (TAPP) and Tri(mercaptobenzothiazoyl) thiophosphate (TMBTTP). The antioxidant activity exhibited by these compounds is theoretically verified, and the results are consistent with the available experimental data. Such theoretical predictions offer advantages in scientific research, particularly when researchers need to select certain molecules as antioxidants for experiments from a pool of molecular systems. Methods: The chemical computations presented in this report are done in Gaussian 16 program package. The procedure of density functional theory (DFT) with the model chemistry B3LYP/6-31G(d,p) is used to generate computational data. Global reactivity indices, thermochemical data, Fukui functions, molecular electrostatic potential and NMR spectra are computed for the chosen molecular systems from their optimized geometries. [ABSTRACT FROM AUTHOR]

DC microgrid is a leading technology that enables the integration of distributed generation (DG) units and avoids extreme complexity within the power system. One of the main challenges associated with islanded microgrids is the limited primary resources and variation of DGs' output power. For this reason, in some cases, the microgrid may face an imbalance in the amount of power generation and consumption, which, if it exceeds the standard limit, would lead to severe voltage collapse and power system failure. In fact, when demand surpasses the available power generation, in cases where the imbalance is not too extreme, it results in a decrease in voltage; in more severe instances, it can cause a breakdown in the system's stability. In such scenarios, the emergency control and protective unit of the microgrid becomes active and initiates a process of disconnecting non-essential loads, known as load shedding process. Hence, a load shedding strategy is necessary for such circumstances. In this paper, by sampling the bus voltage to which the sensitive loads are connected and calculating the voltage curve fitting, the emergency control system can estimate the maximum voltage drop caused by the imbalance and optimally shed the non-critical loads. Three different scenarios are defined. The simulation results verify the accurate performance of the proposed load shedding method. [ABSTRACT FROM AUTHOR]

In this study, two novel control methods are theoretically introduced as direct slip angle control (DSAC) and model predictive direct slip angle control (MPDSAC) for rotor side converter (RSC) of the standalone Doubly‐Fed Induction Generator (DFIG)‐DC system (S‐DFIG‐DC). The numerical analysis of the proposed methods demonstrated that the proposed DSAC method could reduce torque ripple and current harmonics, decrease the output DC voltage drop in fast changes of load condition, and have faster dynamic response. Also, the MPDSAC method could further diminish torque and flux ripple, current harmonics, and output DC voltage drop in sharp changes of load condition compared with the presented DSAC and direct torque control (DTC) methods. The sensitivity analysis of the proposed control methods is investigated at different operating conditions. The performance and usefulness of the DSAC and MPDSAC schemes are verified by various experiments and compared with the conventional DTC method. [ABSTRACT FROM AUTHOR]

Pyroelectric materials, with piezoelectricity and pyroelectricity, have been widely used in infrared thermal detectors. In this paper, a modified first-order plate theory is extended to analyze a pyroelectric sensitive element structure. The displacement, temperature, and electric potential expand along the thickness direction. The governing equation of the pyroelectric plate is built up. The potential distributions with upper and lower electrodes are obtained under different supported boundary conditions. The corresponding numerical results of electric potential are consistent with those obtained by the three-dimensional finite element method. Meanwhile, the theoretical results of electric potential are close to that of experiments. The influence of supported boundary conditions, piezoelectric effect, and plate thickness are analyzed. Numerical results show that the piezoelectric effect reduces the electric potential. The thickness of the pyroelectric plate enhances the electric potential but reduces the response speed of the detector. It is anticipated that the pyroelectric plate theory can provide a theoretical approach for the structural design of pyroelectric sensitive elements. [ABSTRACT FROM AUTHOR]

This study employs an innovative dynamic switching test system to investigate the dynamic switching characteristics of three p-GaN HEMT devices. The dynamic switching characteristics are different from the previous research on the dynamic resistance characteristics of GaN devices, and the stability of GaN devices can be analyzed from the perspective of switching characteristics. Based on the theory of dynamic changes in threshold opening voltage and capacitance caused by electrical stress, the mechanism of dynamic switching characteristics of GaN HEMT devices is studied and analyzed in detail. The test results have shown that electrical stress induces trap ionization within the device, resulting in fluctuations in electric potential and ultimately leading to alterations in two critical factors of the dynamic switching characteristics of GaN HEMT devices, the parasitic capacitance and the threshold voltage. The dynamic changes in capacitance before and after electrical stress vary among devices, resulting in different dynamic switching characteristics. The test system is capable of extracting the switching waveform for visual comparison and quantitatively calculating the changes in switching parameters before and after electrical stressing. This test provides a prediction for the drift of switch parameters, offering pre-guidance for the robustness of the optimized application scheme. [ABSTRACT FROM AUTHOR]

High-nickel (Ni) ternary lithium-ion batteries (LIBs) are widely used in low-pressure environments such as in the aviation industry, but their attribute of high energy density poses significant fire hazards, especially under low pressure where thermal runaway behavior is complex, thus requiring relevant experiments. This study investigates the thermal runaway characteristics of LiNi0.8Mn0.1Co0.1O2 (NCM811) 18650 LIBs at different states of charge (SOCs) (75%, 100%) under various ambient pressures (101 kPa, 80 kPa, 60 kPa, 40 kPa). The results show that, as the pressure is decreased from 101 kPa to 40 kPa, the onset time of thermal runaway is extended by 28.2 s for 75% SOC and by 40.8 s for 100% SOC; accordingly, the onset temperature of thermal runaway increases by 19.3 °C for 75% SOC and by 33.5 °C for 100% SOC; the maximum surface temperature decreases by 70.8 °C for 75% SOC and by 68.2 °C for 100% SOC. The cell mass loss and loss rate slightly decrease with reduced pressure. However, ambient pressure has little impact on the time and temperature of venting as well as the voltage drop time. SEM/EDS analysis verifies that electrolyte evaporates faster under low pressure. Furthermore, the oxygen concentration is lower under low pressure, which consequently leads to a delay in thermal runaway. This study contributes to understanding thermal runaway characteristics of high-Ni ternary LIBs and provides guidance for their safe application in low-pressure aviation environments. [ABSTRACT FROM AUTHOR]

A series of novel salts based on aromatic polyamines and 2,3-pyrazinedicarboxylic acid, such as C10H12N6O5 (1), C10H9ClN6O4 (2), C11H10N8O4 (3), and C14H17N16O5.5 (4) or 3,4-thiophenedicarboxylic acid, such as C10H10N4O4S (5), C10H9ClN4O4S (6), and C10H10N4O4S2 (7), were synthesized and characterized by single-crystal X-ray diffraction. All compounds crystallize in a monoclinic space group. The structure was subjected to complex Hirshfeld surface analysis, molecular electrostatic potential, enrichment ratio, and energy framework calculations. The influence of different cations on the packing of 3-carboxypyrazine-2-carboxylate and 4-carboxythiophene-3-carboxylate anions in the crystal lattice was studied. O...H/H...O interactions are the main contributor in all crystals. In addition, in a series of pyrazine-containing structures, N(C)...H/H...N(C) interactions have relevance, while in a series of thiophene-based compounds, C...H/H...C and S...H(O)/H(O)...S. In addition, Cl-based interactions are observed in compound 2. According to the enrichment ratio calculations, O...H/H...O and C...C are the most preferable interactions in all structures. The energy frameworks are dominated by the dispersive contribution, only in compound 3 is the electrostatic term dominant. The analyzed structures reveal intra- and intermolecular recurrent supramolecular synthons. In both series of crystals, the robust H-bonded centrosymmetric dimer R22(8) as homo- or as heterosynthon (in compounds 2, 3, 6, and 7) and the intramolecular synthon S(7) generated by O-H...O interactions (in compounds 2, 6, and 7) are present. The supramolecular patterns formed by π...π (C...C) and C-O(Cl,S)...C are also noticeable. Notably, a dual synthon linking the supramolecular chain via π...π interactions and the homosynthon R22(8) via N-H...N interactions is visible in both series of new salts. A library of H-bonding motifs at diverse levels of supramolecular architecture is provided. We extended the analysis of intramolecular H-bonding motifs to similar structures deposited in the Cambridge Structural Database. Another important feature is the existence of an intramolecular O...H...O bridge between two neighboring carboxylic groups as substituents in anions in compounds 3 and 5. In this context, we performed quantum theory of atoms-in-molecule calculations to reveal more details. [ABSTRACT FROM AUTHOR]

An adaptive high-efficiency light-emitting Diode (LED) backlight driver scheme has been proposed to address the issue of additional power loss caused by LED forward voltage variation. In this scheme, the peak current and the duty cycle of each LED channel are adjusted separately through an adaptive control algorithm to minimize the voltage drop on the linear current regulator (LCR) of each LED channel to reduce the excessive power loss in each LED channel and enhance the total power efficiency. A linear current regulator, suitable for adaptive control, is designed on a 0.18 μm 5V complementary metal-oxide-semiconductor (CMOS) process. Simulation results demonstrate that the linear current regulator can achieve a linearly adjustable channel current ranging from 0 to 48 mA with a current resolution of 0.2 mA. Across different process corners and temperatures, the maximum error for the full current range is less than 0.1%. The core area of chip layout is about 0.1 mm2. The complete driver prototype comprises the LCR chips, external power MOS transistors, digital module, and LED chains. The test results show that the power loss of the linear current regulator has been significantly reduced, and the power efficiency of each LED channel has been measured at around 98.1%. [ABSTRACT FROM AUTHOR]

This study presents an approach for robust current and power control for a three‐phase grid‐connected inverter set up with an L‐filter that operates under an unbalanced AC grid‐voltage source. This control method consists of two paralleled current control for the positive and negative sequences to accomplish one of three selective control targets: a) supplying balanced three‐phase current; b) supplying non‐oscillated real power; and c) supplying non‐oscillated imaginary power to the AC grid for a given reference value utilizing the identical control gains. The real and imaginary power references, together with the measured grid voltages, are used in the computation of the reference current for each control target. In addition, the proposed dual‐current control system has a control law that comprises state feedback to offer stability and an integral effect to get rid of the offset error in the dq‐frame. To reduce settling time under uncertain system conditions, an optimization problem based on linear matrix inequalities is solved to determine a set of robust stabilizing gains. Simulation and experimental results using a TMS320F28377D digital signal processor validate the proposed control performance under three control targets. [ABSTRACT FROM AUTHOR]

In this paper, the effect of doping and nanostructuring on the electrostatic potential across the electrochemical interface between a transition metal oxide and a water electrolyte is investigated by means of the Poisson–Boltzmann model. For spherical nanoparticles and nanorods, compact expressions for the limiting potentials at which the space charge layer includes the whole semiconductor are reported. We provide a quantitative analysis of the distribution of the potential drop between the solid and the liquid and show that the relative importance changes with doping. It is usually assumed that high doping improves charge dynamics in the semiconductor but reduces the width of the space charge layer. However, nanostructuring counterbalances the latter negative effect; we show quantitatively that in highly doped nanoparticles the space charge layer can occupy a similar volume fraction as in low-doped microparticles. Moreover, as shown by some recent experiments, under conditions of high doping the electric fields in the Helmholtz layer can be as high as 100 mV/Å, comparable to electric fields inducing freezing in water. This work provides a systematic quantitative framework for understanding the effects of doping and nanostructuring on electrochemical interfaces, and suggests that it is necessary to better characterize the interface at the atomistic level. [ABSTRACT FROM AUTHOR]

A new green and highly sensitive method for the determination of rhodamine B (RhB) by deep eutectic solvent-based vortex-assisted liquid–liquid microextraction with fluorescence detection (DES-VALLME-FLD) was developed. The extraction efficiency of conventional solvents and different deep eutectic solvent (DES) systems composed of tetrabutylammonium bromide (TBAB) and an alcohol (hexanol, octanol, or decanol) in different ratios were compared. DFT calculations of intermolecular electrostatic and non-covalent interactions of the most stable RhB forms with DES and water explain the experimental DESs' extraction efficiency. Semiempirical PM7 computations were used to obtain Hansen solubility parameters, which supported the good solubility of the monocationic RhB form in selected DESs. The dependence of the linear calibration of microextraction into 100 µL DES was observed in the RhB calibration range from 0.2 to 10.0 µg L−1 with a correlation coefficient of R2 = 0.9991. The LOD value was calculated to be 0.023 µg L−1. The accuracy and precision of the proposed method were verified over two days with RSD values of 2.9 to 4.1% and recovery of 94.6 to 103.7%. The developed method was applied to the determination of RhB in real samples (tap water, energy drink, and lipstick). [ABSTRACT FROM AUTHOR]

Pyridine, a compound with a heterocyclic structure, is a key player in medicinal chemistry and drug design. It is widely used as a framework for the design of biologically active molecules and is the second most common heterocycle in FDA-approved drugs. Pyridine is known for its diverse biological activity, including antituberculosis, antitumor, anticoagulant, antiviral, antimalarial, antileishmania, anti-inflammatory, anti-Alzheimer's, antitrypanosomal, antimalarial, vasodilatory, antioxidant, antimicrobial, and antiproliferative effects. This review, spanning from 2022 to 2012, involved the meticulous identification of pyridine derivatives with antiproliferative activity, as indicated by their minimum inhibitory concentration values (IC50) against various cancerous cell lines. The aim was to determine the most favorable structural characteristics for their antiproliferative activity. Using computer programs, we constructed and calculated the molecular descriptors and analyzed the electrostatic potential maps of the selected pyridine derivatives. The study found that the presence and positions of the -OMe, -OH, -C=O, and NH2 groups in the pyridine derivatives enhanced their antiproliferative activity over the cancerous cellular lines studied. Conversely, pyridine derivatives with halogen atoms or bulky groups in their structures exhibited lower antiproliferative activity. [ABSTRACT FROM AUTHOR]

Diclofenac (DCF) is often detected in diverse aquatic bodies, and ineffective management can lead to detrimental effects on human health and ecosystems. In this study, degradation of DCF by Fe(III) and Mn(II) activating bisulfite (BS) was investigated. In the Fe(III)/Mn(II)/BS system, 93.4% DCF was degraded at 200 μM BS within 120 s, and additional research on 1000 μM BS achieved 88.4% degradation efficacy. Moreover, kinetics fitting of DCF degradation with the different BS concentrations was studied to find the two highest reaction rates (200 and 1000 μM, kobs = 0.0297 and 0.0317 s−1, respectively). Whereafter, SO4•− and Mn(III) were identified as the main active species at these two concentrations, respectively. Density functional theory (DFT) calculations, molecular frontier orbital theory, and surface electrostatic potential (ESP) forecast electrophilic attack sites. DCF degradation pathways by radical and non-radical ways were proposed by attack site prediction and thirteen intermediates identified by UPLC-QTOF-MS. ECOSAR software 2.2 was used for toxicity assessment. This work studied DCF degradation by the Fe(III)/Mn(II)/BS process in the presence of different concentrations of BS, providing a new insight into water purification. [ABSTRACT FROM AUTHOR]

To simultaneously solve the problems of the state-of-charge (SOC) equalization and accurate current distribution among distributed energy storage units (DESUs) with different capacities in isolated DC microgrids, a multi-storage DC microgrid energy equalization strategy based on the hierarchical cooperative control is proposed. In the primary control layer, the link between the droop coefficient and SOC is established through a logarithmic function, and the droop coefficient is adaptively adjusted according to the SOC value in order to achieve fast SOC equalization. In the secondary control layer, by designing a coordinated state factor, only one PI controller is required to eliminate the influence of the line impedance on the accurate distribution of the output current and the DC bus voltage drop. In the communication layer, local nodes only need to communicate with neighboring nodes without the need for a central controller, and the dynamic consistency algorithm is used to obtain the average value information about the energy storage system (ESS). Finally, the feasibility and effectiveness of the proposed control strategy are verified by experimental analysis on the DC microgrid hardware-in-the-loop experimental platform. [ABSTRACT FROM AUTHOR]

Density functional theory calculations are carried out to investigate the adsorption properties of Li+ and Li on twenty-four adsorbents obtained by replacement of C atoms of coronene (C24H12) and circumcoronene (C54H18) by Si/N/BN/AlN units. The molecular electrostatic potential (MESP) analysis show that such replacements lead to an increase of the electron-rich environments in the molecules. Li+ is relatively strongly adsorbed on all adsorbents. The adsorption energy of Li+ (Eads-1) on all adsorbents is in the range of − 42.47 (B12H12N12) to − 66.26 kcal/mol (m-C22H12BN). Our results indicate a stronger interaction between Li+ and the nanoflakes as the deepest MESP minimum of the nanoflakes becomes more negative. A stronger interaction between Li+ and the nanoflakes pushes more electron density toward Li+. Li is weakly adsorbed on all adsorbents when compared to Li+. The adsorption energy of Li (Eads-2) on all adsorbents is in the range of − 3.07 (B27H18N27) to − 47.79 kcal/mol (C53H18Si). Assuming the nanoflakes to be an anode for the lithium-ion batteries, the cell voltage (Vcell) is predicted to be relatively high (> 1.54 V) for C24H12, C12H12Si12, B12H12N12, C27H18Si27, and B27H18N27. The Eads-1 data show only a small variation compared to Eads-2, and therefore, Eads-2 has a strong effect on the changes in Vcell. [ABSTRACT FROM AUTHOR]

This paper presents a novel, state-of-the-art predictive control architecture that addresses the computational complexity and limitations of conventional predictive control methodologies while enhancing the performance efficacy of predictive control techniques applied to three-level voltage source converters (NPC inverters). This framework's main goal is to decrease the number of filtered voltage lifespan vectors in each sector, which will increase the overall efficiency of the control system and allow for common mode voltage reduction in three-level voltage source converters. Two particular tactics are described in order to accomplish this. First, a statistical approach is presented for the proactive detection of potential voltage vectors, with an emphasis on selecting and including the vectors that are most frequently used. This method lowers the computational load by limiting the search space needed to find the best voltage vectors. Then, using statistical analysis, a plan is presented to split the sectors into two separate parts, so greatly limiting the number of voltage vectors. The goal of this improved predictive control methodology is to reduce computing demands and mitigate common mode voltage. The suggested strategy's resilience is confirmed in a range of operational scenarios using simulations and empirical evaluation. The findings indicate a pronounced enhancement in computational efficiency and a notable diminution in common mode voltage, thereby underscoring the efficacy of the proposed methodology. This increases their ability to incorporate renewable energy sources into the electrical grid. [ABSTRACT FROM AUTHOR]

One crucial objective of this article is to present simplified and accurate approaches to study the current distribution and ground surface potential around the area surrounding an earthed and isolated system in case of a line‐to‐earth fault. The present study is done in the case of uniform and two‐layer soils. Suggested models for calculating the distribution of the earth's surface current density, step, and touch voltages in grounded and isolated systems are presented, discussed, and adapted. The contact and arc resistances of line to ground faulty conductors are considered. Rods and/or grounding grids usually do grounded systems. The impact of both step and touch potentials and current density are investigated in this article. The methods of the calculations are based on the electrical concepts, the charge simulation method, and the imaging procedure for the grounding system. The suggested method can be considered a novel and simple technique for calculating the current distributions of the ground surface during line to ground fault. The results agree with those obtained by others, with the advantage of the proposed algorithm for its ease of application and simplicity. 3‐D dimensions' contours of the current density and the electric potential on the earth surface around the faulty point are presented in case of homogeneous and two layers' soil. Finally, this article's novelty is to devise a method for calculating the step and touch potentials and current density around the point of contact of the conductor carrying the electric voltages in the event of faults occurring in the electrical network, whether the network is grounded or isolated. Such faults of electrical networks may cause human hazards. [ABSTRACT FROM AUTHOR]

Poisson's equation frequently emerges in many fields, yet its exact solution is rarely feasible, making the numerical approach notably valuable. This study aims to provide a tutorial-level guide to numerically solving Poisson's equation, focusing on estimating the electrostatic field and potential resulting from an axially symmetric Gaussian charge distribution. The Finite Difference Method is utilized to discretize the desired spatial domain into a grid of points and approximate the derivatives using finite difference approximations. The resulting system of linear equations is then tackled using the Successive Over-Relaxation technique. Our results suggest that the potential obtained from the direct integration of the distance-weighted charge density is a reasonable choice for Dirichlet boundary conditions. We examine a scenario involving a charge in free space; the numerical electrostatic potential is estimated to be within a tolerable error range compared to the exact solution. [ABSTRACT FROM AUTHOR]

The energy loss induced open‐circuit voltage (VOC) deficit hampers the rapid development of state‐of‐the‐art organic solar cells (OSCs), therefore, it is extremely urgent to explore effective strategies to address this issue. Herein, a new volatile solid additive 1,4‐bis(iodomethyl)cyclohexane (DIMCH) featured with concentrated electrostatic potential distribution is utilized to act as a morphology‐directing guest to reduce energy loss in multiple state‐of‐art blend system, leading to one of highest efficiency (18.8%) at the forefront of reported binary OSCs. Volatile DIMCH decreases radiative/non‐radiative recombination induced energy loss (ΔE2/ΔE3) by rationally balancing the crystallinity of donors and acceptors and realizing homogeneous network structure of crystal domain with reduced D–A phase separation during the film formation process and weakens energy disorder and trap density in OSCs. It is believed that this study brings not only a profound understanding of emerging volatile solid additives but also a new hope to further reduce energy loss and improve the performance of OSCs. [ABSTRACT FROM AUTHOR]

The importance of halogen bonds (XBs) in the regulation of material properties through a variation in the electrostatic potential of the halogen atom is not attracted much attention. Herein, this study utilizes in situ single crystal X‐ray diffraction and synchrotron‐based X‐ray techniques to investigate the cooling‐triggered irreversible single‐crystal‐to‐single‐crystal transformation of the DMF solvated iodo‐substituted squaraine dye (SQD‐I). Transformation is observed to be mediated by solvent‐involved XB formation and strengthening of electrostatic interaction between adjacent SQD‐I molecules. By immersing a DMF solvate in acetonitrile a solvent exchange without loss of long‐range ordering is observed. This is attributed to conservation of the molecular charge distribution of SQD‐I molecules during the process. The different solvates can be used in combination for temperature‐dependent image encryption. This work emphasizes the changes caused by XB formation to the electrostatic potentials of halogen containing molecules and their influence on material properties and presents the potential utility of XBs in the design of soft‐porous crystals and luminescent materials. [ABSTRACT FROM AUTHOR]

Geminal and vicinal bis(trifluoromethanesulfonate) esters are highly reactive alkylene synthons used as potent electrophiles in the macrocyclization of imidazoles and the transformation of bypyridines to diquat derivatives via nucleophilic substitution reactions. Herein we report the crystal structures of methylene (C3H2F6O6S2) and ethylene bis(trifluoromethanesulfonate) (C4H4F6O6S2), the first examples of a geminal and vicinal bis(trifluoromethanesulfonate) ester characterized by single‐crystal X‐ray diffraction (SC‐XRD). With melting points slightly below ambient temperature, both reported bis(trifluoromethanesulfonate)s are air‐ and moisture‐sensitive oils and were crystallized at 277 K to afford two‐component non‐merohedrally twinned crystals. The dominant interactions present in both compounds are non‐classical C—H...O hydrogen bonds and intermolecular C—F...F—C interactions between trifluoromethyl groups. Molecular electrostatic potential (MEP) calculations by DFT‐D3 helped to quantify the polarity between O...H and F...F contacts to rationalize the self‐sorting of both bis(trifluoromethanesulfonate) esters in polar (non‐fluorous) and non‐polar (fluorous) domains within the crystal structure. [ABSTRACT FROM AUTHOR]

3D electron diffraction (3D ED), or microcrystal electron diffraction (MicroED), has become an alternative technique for determining the high‐resolution crystal structures of compounds from sub‐micron‐sized crystals. Here, we considered l‐alanine, α‐glycine and urea, which are known to form good‐quality crystals, and collected high‐resolution 3D ED data on our in‐house TEM instrument. In this study, we present a comparison of independent atom model (IAM) and transferable aspherical atom model (TAAM) kinematical refinement against experimental and simulated data. TAAM refinement on both experimental and simulated data clearly improves the model fitting statistics (R factors and residual electrostatic potential) compared to IAM refinement. This shows that TAAM better represents the experimental electrostatic potential of organic crystals than IAM. Furthermore, we compared the geometrical parameters and atomic displacement parameters (ADPs) resulting from the experimental refinements with the simulated refinements, with the periodic density functional theory (DFT) calculations and with published X‐ray and neutron crystal structures. The TAAM refinements on the 3D ED data did not improve the accuracy of the bond lengths between the non‐H atoms. The experimental 3D ED data provided more accurate H‐atom positions than the IAM refinements on the X‐ray diffraction data. The IAM refinements against 3D ED data had a tendency to lead to slightly longer X—H bond lengths than TAAM, but the difference was statistically insignificant. Atomic displacement parameters were too large by tens of percent for l‐alanine and α‐glycine. Most probably, other unmodelled effects were causing this behaviour, such as radiation damage or dynamical scattering. [ABSTRACT FROM AUTHOR]

We study quasi-ballistic transport in field effect transistors (FETs) with the conductive channels containing several groups of the carriers. These groups are considered independent in the sense of the absence of inter-group exchange, but their dynamics is strongly coupled through collective electrostatic potential. In particular, for FETs based on multi-valley semiconductors, we show that the quasi-ballistic transport is significantly valley-dependent and the currents induce valley polarization with peculiar spatial distributions of the carriers for every valley. In turn, the valley polarization affects the currents and voltage distributions in the FET channels. The importance of the valley-dependent effects is illustrated for different examples of Si-based FETs and AlAs-FETs. We suggest that the disclosed valley polarization by the current in FETs can be also used in the emerging discipline of valleytronics. [ABSTRACT FROM AUTHOR]

Energy of Fröhlich surface optical (SO) phonon in quasi-one-dimensional (Q1D) nanostructures remains doubtful in terms of Raman and photoluminescence experimental data. Based on a notion of the curvature proposed, the confusion is clearly clarified. It is found that the energy interval of SO modes previously accepted in the quantum system could be further divided into two sub-intervals based on the positive and negative curvature of nanowire (NW) and nanohole (NH). Furthermore, the cutoff energy and width of energy sub-intervals in NW and NH can be modulated by altering the dielectric constant of the surrounding medium. Moreover, the physical mechanism of curvature and dielectric effects on the energies of SO phonon in NW and NH are comprehended reasonably from a perspective of electrostatic potential distribution. The calculated energies of SO modes in low-energy sub-interval are fully consistent with the Raman and PL experimental results for AlN, GaN, and InN NWs. It is predicted that SO modes of high-energy sub-interval could be observed in the NH structure. The current theoretical scheme and numerical results not only extend and deepen the knowledge of the energy of the SO phonon but also can be used in the design and development of optical and optoelectronic devices based on SO modes of Q1D nanostructures. [ABSTRACT FROM AUTHOR]

A stochastic binary neuron is developed for probabilistic computing using a perpendicular spin‐transfer torque (p‐STT) neuron device and its associated peripheral circuits. The p‐STT neuron device, featuring a 300‐nm‐diameter pillar structure and a perpendicular magnetic‐tunnelling‐junction spin valve, is fabricated to exhibit stochastic switching behavior characterized by a sigmoidal function. The stochastic switching mechanism is influenced by the presence of defect sites within the device. The hardware implementation encompasses the construction of the neuron peripheral circuit, including the fire‐spike generation, sensing amplifier, and reset circuit, using a 28‐nm‐design‐rule complementary metal‐oxide‐semiconductor (C‐MOSFET) process. This hardware realization also demonstrates stochastic switching behavior with a sigmoidal function. However, a slight shift toward higher input voltage spike amplitudes is observed compared to the p‐STT neuron device alone, owing to voltage drop within the peripheral circuit. Furthermore, the software‐based investigation focuses on validating the feasibility of a spiking neural network. The temporal correlation detection is estimated using the stochastic switching probability derived from the hardware implementation, indicating successful synchronization between the correlated input neuron and the output p‐STT neuron. [ABSTRACT FROM AUTHOR]

This study aimed to address the issue of the low solubility in the model drug probenecid (PRO) and its impact on bioavailability. Two salts of probenecid (PRO), 4-aminopyridine (4AMP), and 4-dimethylaminopyridine (4DAP) were synthesized and characterized by PXRD, DSC, TGA, FTIR, and SEM. The crystal structures of the two salts were determined by SCXRD, demonstrating that the two salts exhibited different hydrogen bond networks, stacking modes, and molecular conformations of PRO. The solubility of PRO and its salts in a phosphate-buffered solution (pH = 6.8) at 37 °C was determined, the results showed that the solubility of PRO salts increased to 142.83 and 7.75 times of the raw drug, respectively. Accelerated stability experiments (40 °C, 75% RH) showed that the salts had good phase stability over 8 weeks. Subsequently, Hirshfeld surface (HS), atom in molecules (AIM), and independent gradient model (IGM) were employed for the assessment of intermolecular interactions. The analyses of salt-forming sites and principles were conducted using molecular electrostatic potential surfaces (MEPs) and pKa rules. The lattice energy (EL) and hydration-free energy (EHF) of PRO and its salts were calculated, and the relationships between these parameters and melting points and the solubility changes were analyzed. [ABSTRACT FROM AUTHOR]

Benzophenone was encapsulated in molecular crystals of fully fluorinated coordination complexes, [ML2] [1, M = Cu2+ and Pd2+, L = bis(pentafluorobenzoyl)-methanido−], forming a unique chiral co-crystal with a ratio of [ML2]:benzophenone = 2:3, while no encapsulation was observed in the corresponding non-fluorinated complexes [M(dbm)2] (dbm = dibenzoylmethanido−). Notable π-hole···π and metal(M)···π interactions were detected between the complex and the adapted orientation of benzophenone in the co-crystals. Analyses from crystal structures and thermogravimetric (TG) results indicated that the encapsulation and thermal stability of benzophenone in these molecular crystals correlate well with the electrophilic characteristics shown by the electrostatic potential (ESP) at the metal centers, which is enhanced by fluorination: Cu2+ > Pd2+ >> Pt2+. The recognition of benzophenone is driven by π-holes created by the electron-withdrawing nature of fluorine atoms and the electron-deficient metal ion enhanced by the aromatic fluorine, demonstrating that the effect of electrostatic molecular recognition is as significant as oxygen coordination, as shown in comparative studies with 1,1-diphenylethylene. [ABSTRACT FROM AUTHOR]

This letter derives and discusses the superiority of a simple dc-link capacitor voltage control configuration for multilevel neutral-point-clamped converters with any number of levels. The control involves n − 2 control loops regulating the difference between the voltage of neighbor capacitors. These control loops are inherently decoupled, i.e., they are independent and the control action of one loop does not affect the others. This method is proven to be equivalent to previously published approaches, with the added advantages of increased simplicity and scalability to a higher number of levels, all while imposing a lower computational burden. The good performance of such control is confirmed through simulations and experiments. [ABSTRACT FROM AUTHOR]