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.

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.

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.

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.

Numerical Simulation to Evaluate the Effects of Upward Lightning Discharges on Thunderstorm Electrical Parameters

A theoretical discussion of the discharge effects of upward lightning simulated with a fine-resolution 2D thunderstorm model is performed in this paper,and the results reveal that the estimates of the total induced charge on the upward lightning discharge channels range from 0.67 to 118.8 C,and the average value is 19.0 C,while the ratio of the induced charge on the leader channels to the total opposite-polarity charge in the discharge region ranges from 5.9%to 47.3%,with an average value of 14.7%.Moreover,the average value of the space electrostatic energy consumed by upward lightning is 1.06×10^9 J.The above values are lower than those related to intracloud lightning discharges.The density of the deposited opposite-polarity charge is comparable in magnitude to that of the preexisting charge in the discharge area,and the deposition of these opposite-polarity charges rapidly destroys the original space potential well in the discharge area and greatly reduces the space electric field strength.In addition,these opposite-polarity charges are redistributed with the development of thunderstorms.The space charge redistribution caused by lightning discharges partly accounts for the complexity of the charge structures in a thunderstorm,and the complexity gradually decreases with the charge neutralization process.

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.

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

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.

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.

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.

Distributing Characteristics of the Charge on the Bomb Body with Capacitance Fuze

For establishing the equation of the capacitive target detection accurately, the distributing characteristics of the charges on the bomb body with capacitance fuze were explored. Continuous charges were analyzed dispersively. Based on the Coulomb's law, the dynamic equilibrium equations of the inducing charges on the bomb body were set up. For the four cases of d 0/L (the ratio between the electrode distance and the bomb length), the curves of the charge's distribution were given. It was concluded that: ① the charge density decreases steadily from the end near the frontal electrode to the bomb tail; ② the declining rate of the density is governed by d 0/L , the larger the value of d 0/L ,the higher the declining rate, and vice versa.

Mechanism of Chrome-free Tanning with Tetra-hydroxymethyl Phosphonium Chloride

Tetra-hydroxymethyl phosphonium chloride （THPC） has been considered as an important chrome-free tanning agent. To understand the THPC tanning mechanism, the structure, charge distribution, activity and tanning ability of each phosphorous compound in THPC tanning system were studied, by ^31p NMR, FT-IR spectroscopy, differential scanning calorimetry （DSC） and computational chemistry method, etc. When pH raised to 6.0, the decomposition of THPC would take place, which results in a production of free formaldehyde, tri-hydroxymethyl phosphonium （TrHP） and tri-hydroxymethyl phosphine oxide （TrHPO）. At pH 9.0, THPC will be converted completely to TrHP and most TrHP is further oxidized into TrHPO. It is possible that, in reaction of phosphorous compounds and collagens, both P-C and C-O bonds would break simultaneously or individually. From molecular charge distribution and bond polar properties, it is deduced that, if P-C bonds break, the activity is in order of TrHPO 〉 THPC 〉 TrHE whereas if C--O bonds break, the order is TrHP 〉 THPC 〉 TrHPO. It is more possible that P--C bonds will break in reaction with collagen, and TrHPO may be more active in the THPC tanning system. The results of tanning and DSC also prove the above conclusion. Furthermore, the fact that the shrinkage temperature of THPC tanned leather was below 70℃ when basified to pH 5.0 or lower suggests that the hydroxymethyl groups of THPC and TrHP are less possible to combine directly with amino groups of collagen.

Robust ZnS interphase for stable Zn metal anode of high-performance aqueous secondary batteries

Although Zn metal is an ideal anode candidate for aqueous batteries owing to its high theoretical capacity,lower cost,and safety,its service life and efficiency are damaged by severe hydrogen evolution reaction,self-corrosion,and dendrite growth.Herein,a thickness-controlled ZnS passivation layer was fabricated on the Zn metal surface to obtain Zn@ZnS electrode through oxidation–orientation sulfuration by the liquid-and vapor-phase hydrothermal processes.Benefiting from the chemical inertness of the ZnS interphase,the as-prepared Zn@ZnS electrode presents an excellent anti-corrosion and undesirable hydrogen evolution reaction.Meanwhile,the thickness-optimized ZnS layer with an unbalanced charge distribution represses dendrite growth by guiding Zn plating/stripping,leading to long service life.Consequently,the Zn@Zn S presented 300 cycles in the symmetric cells with a 42 mV overpotential,200 cycles in half cells with a 78 mV overpotential,and superb rate performance in Zn||NH;V;O;full cells.

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.

First-principles study of TiC(110) surface

The structural and electronic properties of TiC（110） surfaces are calculated using the first-principles total-energy plane-wave pseudopotential method based on density functional theory. The calculated results of structural relaxation and surface energy for TiC（110） slab indicate that slab with 7 layers shows bulk-like characteristic interiors, and the changes of slab occur on the outmost three layers, which shows that the relaxation only influences the top three layers. Meanwhile, the strong Ti—C covalent bonding can be found in the distribution of charge density on the （100） plane. The interlayer Ti—C chemical bonds are reinforced and the outermost interlayer distance is reduced as a result of the charge depletion in the vacuum and the charge accumulations in the interlayer region between the first and second layers. The surface energy of TiC（110） is calculated to be 3.53 J/m2.