Effects of surface chlorine atoms on charge distribution and reaction barriers for photocatalytic CO_(2)reduction

Photocatalytic CO_(2)reduction to produce high value-added carbon-based fuel has been proposed as a promising approach to mitigate global warming issues.However,the conversion efficiency and product selectivity are still low due to the sluggish dynamics of transfer processes involved in proton-assisted multi-electron reactions.Lowering the formation energy barriers of intermediate products is an effective method to enhance the selectivity and productivity of final products.In this study,we aim to regulate the surface electronic structure of Bi_(2)WO_(6)by doping surface chlorine atoms to achieve effective photocatalytic CO_(2)reduction.Surface Cl atoms can enhance the absorption ability of light,affect its energy band structure and promote charge separation.Combined with DFT calculations,it is revealed that surface Cl atoms can not only change the surface charge distribution which affects the competitive adsorption of H_(2)O and CO_(2),but also lower the formation energy barrier of intermediate products to generate more intermediate*COOH,thus facilitating CO production.Overall,this study demonstrates a promising surface halogenation strategy to enhance the photocatalytic CO_(2)reduction activity of a layered structure Bi-based catalyst.

Analytical model of non-uniform charge distribution within the gated region of GaN HEMTs

A physics-based analytical expression that predicts the charge,electrical field and potential distributions along the gated region of the GaN HEMT channel has been developed.Unlike the gradual channel approximation(GCA),the proposed model considers the non-uniform variation of the concentration under the gated region as a function of terminal applied volt-ages.In addition,the model can capture the influence of mobility and channel temperature on the charge distribution trend.The comparison with the hydrodynamic(HD)numerical simulation showed a high agreement of the proposed model with numerical data for different bias conditions considering the self-heating and quantization of the electron concentration.The ana-lytical nature of the model allows us to reduce the computational and time cost of the simulation.Also,it can be used as a core expression to develop a complete physics-based transistorⅣmodel without GCA limitation.

Memristor Hypothesis in Malignant Charge Distribution

Tissues in biological objects from the point of view of electromagnetic effects must be modeled not only for their conductivity. The ionic double layer induced by the electric field, built by electrolytic diffusion, must be counted. The micro (frequency dispersion phenomena) and macro (interfacial polarization), as well as more generalized by Nernst-Planck cells describe the biophysical aspects of this phenomena. The charge distribution depends on the processes and produces charge gradients in space. The dynamic feasibility of the-charge transition layer has memory and adaptability, working like a memristor in cancerous development. The memristor processes may complete the adaptation mechanisms of cancer cells to extremely stressful conditions. Our objective is to show the distribution and redistribution of space charges that generate memristors and internal currents like injury current (IC) in the development of cancer. We show some connected aspects of the modulated electrohyperthermia (mEHT) limiting the proliferation process in the micro-range like the macro-range electrochemotherapy (ECT) processes do. The internal polarization effects form space-charge, which characteristically differ in malignant and healthy environments. The electrical resistivity of the electrolytes depends on the distribution of the charges and concentrations of ions in the electrolytes, consequently the space-charge differences appear in the conductivity parameters too. The polarization heterogeneities caused by the irregularities of the healthy tissue induce a current (called injury current), which appears in the cancerous tumor as well. Due to the nonlinearity of the space-charge production and the differences of the relaxation time of the processes in various subunits. The tumor develops the space-charge which appears as an inductive component in the otherwise capacitive setting and forms a memristive behavior of the tumorous tissue. This continuously developing space-charge accommodates the tumor to the permanently changing conditions and helps the adopting the malignant cells in the new environment. Applying external radiofrequency electric field, the disturbance of the space-charge may change the conditions, and seek to reestablish the healthy homeostatic equilibrium, blocking the pathologic injury current components. The hypothetical memristive behavior of the tumor microenvironment and the tumor mass may be a biophysical addition to the adaption mechanisms of tumor cell and could provide a way to block the pathogen biophysical processes. An electric field in the direction of the place of disturbance from the healthy neighborhood appears, starting a current, which promotes cell migrations and wound healing, re-establishing homeostatic equilibrium. In pathological disturbance, the same process starts, which supports further proliferation, so its blocking is desired.

A New Electron Charge Distribution Function of Electron

Here we derive a new charge distribution function for an electron by using as an equation of motion a segment of charge whose self energy interaction is due to electric field potential. Our method is based on the consideration that a charged distribution function should be represented as an eigenfunction of electron mass energy. We compare our electron charge distribution function to that of Weinberg’s η(r) and our charged electron radius to that obtained by Kim.

Charge distribution in graphene from quantum calculation

The local charge distributions of different shape graphene sheets are investigated by using the quantum calculations. It is found that the charge distribution on carbon atom is not uniform, strongly depending on its position in the graphene and its local atomic environment condition. The symmetrical characteristic and geometrical structures of graphene also have an important influence on the charge distribution. The charges of atom at the graphene edge are strongly related to their surrounding bonds. It is found that the charges of double-bonded atom at the zigzag edge are closely related to the bond angle, but the charges of double-bonded atom at the armchair edge are mainly influenced by the area of triangle. The charges of triple-bonded atom at the edge are mainly affected by the standard deviation of the length of the associated triple bonds.

Space Charge Effects in CSL Gauge——with previously assumed charge distribution

The "cascade static lens （CSL） gauge" has a high sensitivity（S） because the emitted electrons repeat the go and back oscillation before they are received by the electrodes. (S=18.6 Pa-1 (2480 Torr-1 in a

Impact of the Evolution of a Curved Charge Distribution on Electric Field

Theoretically, it is plausible to assume for a chosen charge distribution the electric field can be calculated. However, in practice depending on the geometry of the distribution one faces mathematical challenges. In this research- oriented project, we select a set of related familiar 2D geometric curves addressing the mathematical issues. Specifically, we consider a family of curves that evolved via step-by-step “evolution”. The evolution begins from a segment of a circular arc to a complete circle. The electric fields are formulated, evaluated, and graphed. Accomplishing these objectives relied heavily on utilizing a Computer Algebra System (CAS), specifically Mathematica [1]. The CPU’s expensive runtimes are circumvented by introducing mathematical procedures.

Impact of a Mobile Void within a Charge Distribution on the Electric Field

The electric field of a 3D spherical uniform charge distribution embodying a spherical mobile void at an exterior point is calculated. The size of the void and its path is arbitrary. Specifically, three different trajectories are analyzed. The movement of the void impacts the electric field so that the field becomes time-dependent. In terms of the chosen path and the size of the bubble, we evaluate the time-dependent electric field. The time profile of the field is calculated. Because of the computational challenges, the most of calculation is carried out utilizing a Computer Algebra System (CAS), specifically Mathematica [1]. This project makes the CAS an essential tool not only for calculating the field but for animating the features of the mobile void. An atlas of the study cases is included.

An Improved Charge Pumping Method to Study Distribution of Trapped Charges in SONOS Memory

In silicon-oxide-nitride-oxide-silicon （SONOS） memory and other charge trapping memories, the charge distribution after programming operation has great impact on the devic＇s characteristics,such as reading,programming/erasing, and reliability. The lateral distribution of injected charges can be measured precisely using the charge pumping method. To improve the precision of the actual measurement, a combination of a constant low voltage method and a constant high voltage method is introduced during the charge pumping testing of the drain side and the source side, respectively. Finally, the electron distribution after channel hot electron programming in SONOS memory is obtained,which is close to the drain side with a width of about 50nm.

Intensifying uneven charge distribution via geometric distortion engineering in atomically dispersed M-N_(x)/S sites for efficient oxygen electroreduction

Fine regulation of geometric structures has great promise to acquire specific electronic structures and improve the catalytic performance of single-atom catalysts,yet it remains a challenge.Herein,a novel seed encapsulation–decomposition strategy is proposed for the geometric distortion engineering and thermal atomization of a series of Cu-N_(x)/S moieties anchored on carbon supports.During pyrolysis,seeds(Cu^(2+),CuO,or Cu_(7)S_(4) nanoparticles)confined in metal organic framework can accommodate single Cu atoms with Cu–N or Cu–S coordination bonds and simultaneously induce C–S or C–N bond cleavage in the second coordination shell of Cu centers,which are identified to manipulate the distortion degree of Cu-N_(x)/S moieties.The severely distorted Cu-N3S molecular structure endows the resultant catalyst with excellent oxygen reduction reaction activity(E_(1/2)=0.885 V)and zinc-air battery performance(peak power density of 210 mW·cm^(−2)),outperforming the asymmetrical and symmetrical Cu-N4 structures.A combined experimental and theoretical study reveals that the geometric distortion of Cu-N_(x)/S moieties creates uneven charge distribution by a unique topological correlation effect,which increases the metal charge and shifts the d-band center toward the Fermi level,thereby optimizing the inter-mediate adsorption energy.

Driving potential and fission-fragment charge distributions

We propose an efficient approach to describe the fission-fragment charge yields for actinides based on the driving potential of the fissioning system.Considering the properties of primary fission fragments at their ground states,the driving potential,which represents the potential energies of the system around scission configuration and closely relates to the yields of fragments,can be unambiguously and quickly obtained from the Skyrme energy-density functional together with the Weizs?cker-Skyrme mass model.The fission-fragment charge distributions for thermal-neutron-induced fission and spontaneous fission of a series of actinides,especially the odd-even staggering in the charge distributions,can be well reproduced.Nuclear dynamical deformations and pairing corrections of fragments play an important role in the charge distributions.

Direct computation of multiconductor transmission line capacitance and charge distribution

The per-unit-length capacitance parameter of multiconductor transmission line （MTL） is commonly extracted with indirect matrix transform method, which is complex and time-consuming. To solve the problem, an improved method to directly compute the MTL capacitance is proposed, which can be applied in the transmission line structure with arbitrary shaped cross-section and arbitrary separate distance. This method imports voltage conversions and matrix operations to simplify the complexity, improves computational efficiency by about 600% with results as accurate as previous method. The novel method presents a clear charge distribution map of MTL, whereas precious method will experience a tortuous process to get charge distribution.

Charge distribution into illuminated dye-doped surface stabilized ferroelectric liquid crystal cell

Surface stabilized （anti） ferroelectric liquid crystal cells can be used as an optically addressed media for optical data processing. The structure of the cell has to contain a photo sensible agent, i.e, an absorbing dye-doped orienting layer. The all-optical generation of the diffractive grating can be done due to the switching parameters of the smectic slab within cells with a sensitive layer. This Letter considers a study of the optically induced charge generation into the dye-doped layer, and the explanation of the phenomena of the selective molecular director reorientation, while cell driving what leads to the induction of phase grating.

Simulation analysis on microscopic discharge characteristics of the bipolar corona of a floating conductor

A floating conductor exhibits a bipolar corona phenomenon with microscopic discharge characteristics that are still unclear.In this study,a plasma simulation model of the bipolar corona with 108 chemical reaction equations is established by combining hydrodynamics and plasma chemical reactions.The evolution characteristics of electrons,positive ions,negative ions and neutral particles,as well as the distribution characteristics of space charges are analyzed,and the evolutionary flow of microscopic particles is summarized.The results indicate that the positive end of the bipolar corona initiates discharge before the negative end,but the plasma chemistry at the negative end is more vigorous.The electron generation rate can reach 1240 mol(m^(3) s)^(-1),and the dissipation rate can reach 34 mol(m^(3) s)^(-1).The positive ion swarm is dominated by O_(4)^(+),and the maximum generation rate can reach 440 mol((m^(3) s)^(-1).The negative ion swarm is mainly O_(2) and O_(4).The O_(2) content is approximately 1.5-3 times that of O_(4),and the maximum reaction rate can reach 51 mol(m^(3) s)^(-1).The final destination of neutral particles is an accumulation in the form of O_(3) and NO,and the amount of O3 produced is approximately 4-6 times that of NO.The positive end of the bipolar corona is dominated by positive space charges,which continue to develop and spread outwards in the form of a pulse wave.The negative end exhibits a space charge distribution structure of concentrated positive charges and diffused negative charges.The validity of the microscopic simulation analysis is verified by the macroscopic discharge phenomenon.

A description of nitrogen-nitrogen bond in terms of charge distributions

A theoretical analysis of properties of the shared interactions between two neighbouring nitrogen atoms in a variety of compounds is presented, based on properties of charge distributions derived from 6-31 ++G** wave functions. Bond is characterized in terms of its bond order, bond ellipticity and the quantity of Laplacian of p at the bond critical point. The difference between the bond path angle and the corresponding geometrical angle provides a measure of the degree of relaxation for the charge density away from the geometrical constraints imposed by the nuclear framework. Comparisons have been made between the nitrogen-containing compounds and isoelectronic hydrocarbons. Values of the NN bond energies, based on the properties of NN bond interatomic surface, are determined in three schemes.

Prediction of nuclear charge density distribution with feedback neural network

Nuclear charge density distribution plays an important role in both nuclear and atomic physics,for which the two-parameter Fermi(2pF)model has been widely applied as one of the most frequently used models.Currently,the feedforward neural network has been employed to study the available 2pF model parameters for 86 nuclei,and the accuracy and precision of the parameter-learning effect are improved by introducing A^(1∕3)into the input parameter of the neural network.Furthermore,the average result of multiple predictions is more reliable than the best result of a single prediction and there is no significant difference between the average result of the density and parameter values for the average charge density distribution.In addition,the 2pF parameters of 284(near)stable nuclei are predicted in this study,which provides a reference for the experiment.

Electric Vehicle Charging Capacity of Distribution Network Considering Conventional Load Composition

At present,the large-scale access to electric vehicles(EVs)is exerting considerable pressure on the distribution network.Hence,it is particularly important to analyze the capacity of the distribution network to accommodate EVs.To this end,we propose a method for analyzing the EV capacity of the distribution network by considering the composition of the conventional load.First,the analysis and pretreatment methods for the distribution network architecture and conventional load are proposed.Second,the charging behavior of an EVis simulated by combining the Monte Carlo method and the trip chain theory.After obtaining the temporal and spatial distribution of the EV charging load,themethod of distribution according to the proportion of the same type of conventional load among the nodes is adopted to integrate the EV charging load with the conventional load of the distribution network.By adjusting the EV ownership,the EV capacity in the distribution network is analyzed and solved on the basis of the following indices:node voltage,branch current,and transformer capacity.Finally,by considering the 10-kV distribution network in some areas of an actual city as an example,we show that the proposed analysis method can obtain a more reasonable number of EVs to be accommodated in the distribution network.

A STUDY ON THE INTERACTION BETWEEN CH_3OH AND H_2CO MOLECULES IN TERMS OF THE PROPERTIES OF CHARGE DENSITY DISTRIBUTIONS

Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.

Unified Hydrodynamics and Pseudorapidity Distributions of Charged Particles Produced in Heavy Ion Collisions at Low Energies at RHIC

In the context of unified hydrodynamics, we discuss the pseudorapidity distributions of the charged particles produced in Au-Au and Cu-Cu collisions at the low RHIC energies of √SNN = 19.6 and 22.4 GeV, respectively. It is found that the unified hydrodynamics alone can give a good description to the experimental measurements. This is different from the collisions at the maximum RHIC energy of √SNN = 200 GeV or at LHC energy of √SNN= 2.76 TeV, in which the leading particles must be taken into account so that we can properly explain the experimental observations.

Charge effects on quinoline hydrodenitrogenation catalyzed by Ni-Mo-S active sites-A theoretical study by DFT calculation

The charge distribution on Ni-Mo-S active sites can affect hydrodenitrogenation(HDN)activity.In this study,a series of model Ni-Mo-S were developed with various charge distributions.For comparison,the charge distribution effects on quinoline HDN were studied.The results show that a lack of electrons and extra protons can both lower the orbital eigenvalue of the Ni-Mo-S,leading to stronger adsorption of nitrogen-containing compounds and inhibition of ammonia desorption.Electron deficiency will improve the generation of active hydrogen on the active sites but inhibit hydrogen transfer to the nitrogen compounds;extra protons can provide H^(+)to the nitrogen compounds,which will flexibly transfer between the nitrogen compound and active sites,thus improving the cleavage of the C-N bond.