Effects of vacancy and external electric field on the electronic properties of the MoSi_(2)N_(4)/graphene heterostructure

Recently,the newly synthesized septuple-atomic layer two-dimensional(2D)material MoSi_(2)N_(4)(MSN)has attracted attention worldwide.Our work delves into the effect of vacancies and external electric fields on the electronic properties of the MSN/graphene(Gr)heterostructure using first-principles calculation.We find that four types of defective structures,N-in,N-out,Si and Mo vacancy defects of monolayer MSN and MSN/Gr heterostructure are stable in air.Moreover,vacancy defects can effectively modulate the charge transfer at the interface of the MSN/Gr heterostructure as well as the work function of the pristine monolayer MSN and MSN/Gr heterostructure.Finally,the application of an external electric field enables the dynamic switching between n-type and p-type Schottky contacts.Our work may offer the possibility of exceeding the capabilities of conventional Schottky diodes based on MSN/Gr heterostructures.

Hydrogel-based catalysts for hydrogen generation by the hydrolysis of B–H compounds under external physical fields

Hydrogen is a popular clean high-energy-density fuel.However,its utilization is limited by the challenges toward low-cost hydrogen production and safe hydrogen storage.Fortunately,these issues can be addressed using promising hydrogen storage materials such as B–H compounds.Hydrogen stored in B–H compounds can be released by hydrolysis at room temperature,which requires catalysts to increase the rate of the reaction.Recently,several effective approaches have been developed for hydrogen generation by catalyzing the hydrolysis of B–H compounds.This review summarizes the existing research on the use of nanoparticles loaded on hydrogels as catalysts for the hydrolysis of B–H compounds.First,the factors affecting the hydrolysis rate,such as temperature,p H,reactant concentration,and type of nano particles,were investigated.Further,the preparation methods(in situ reduction,one-pot method,template adsorption,etc.)for the hydrogel catalysts and the types of loaded catalysts were determined.Additionally,the hydrogel catalysts that can respond to magnetic fields,ultrasound fields,optical fields,and other physical fields are introduced.Finally,the issues and future developments of hydrogel-based catalysts are discussed.This review can inspire deeper investigations and provide guidance for the study of hydrogel catalysts in the field of hydrogen production via hydrolysis.

Greatly Enhanced Methanol Oxidation Reaction of CoPt Truncated Octahedral Nanoparticles by External Magnetic Fields

Tunable behavior in electrocatalysis by external multifields,such as magnetic field,thermal field,and electric field,is the most promising strategy to expand the theory,design,and synthesis of state-of-the-art catalysts and the cell in the near future.Here,a systematic investigation for the effect of external magnetic field and thermal field on methanol oxidation reactions(MOR)in magnetic nanoparticles is reported.For Co_(42)Pt_(58)truncated octahedral nanoparticles(TONPs),the catalytic performance in MOR is greatly increased to the maximum of 14.1%by applying a magnetic field up to 3000 Oe,and it shows a monotonical increase with increasing working temperature.The magnetic enhanced effect is closely related to the Co content of Co_(x)Pt_(100-x)TONPs.Furthermore,the enhancement effect under a magnetic field is more obvious for Co_(42)Pt_(58)TONPs annealed at 650℃.First-principle calculation points out that the magnetic fields can facilitate the dehydrogenation of both methanol and water by suppression of entropy of the electron spin and lowering of the activation barrier,where OH_(ad)intermediates on Co sites play a more important role.The application of magnetic fields together with thermal fields in MOR provides a new prospect to manipulate the performance of direct methanol fuel cells,which will accelerate their potential applications.

Effect of external magnetic field on the instability of THz plasma waves in nanoscale graphene field-effect transistors

The instability of plasma waves in the channel of field-effect transistors will cause the electromagnetic waves with THz frequency.Based on a self-consistent quantum hydrodynamic model,the instability of THz plasmas waves in the channel of graphene field-effect transistors has been investigated with external magnetic field and quantum effects.We analyzed the influence of weak magnetic fields,quantum effects,device size,and temperature on the instability of plasma waves under asymmetric boundary conditions numerically.The results show that the magnetic fields,quantum effects,and the thickness of the dielectric layer between the gate and the channel can increase the radiation frequency.Additionally,we observed that increase in temperature leads to a decrease in both oscillation frequency and instability increment.The numerical results and accompanying images obtained from our simulations provide support for the above conclusions.

Modification of single molecule fluorescence using external fields

Controlling and manipulating the fluorescence of single fluorophores is of great interest in recent years for its potential uses in improving the performance of molecular photonics and molecular electronics, such as in organic light-emitting devices, single photon sources, organic field-effect transistors, and probes or sensors based on single molecules. This review shows how the fluorescence emission of single organic molecules can be modified using local electromagnetic fields of metallic nanostructures and electric-field-induced electron transfer. Electric-field-induced fluorescence modulation, hysteresis, and the achievement of fluorescence switch are discussed in detail.

Si_2O_2 molecule:structure of ground state and the excited properties under different external electric fields

Geometry and vibrational frequencies of the ground state of Si2O2 molecule are studied using density function theory （DFT） at the level of cc-pvtz and 6-311-k＋G^＊＊. It is found that the optimizing value by B31yp/cc-pvtz is closer to the experimental data. The excited properties under different external electric fields are also investigated by the time-dependent-DFT method. Transitions from the ground state of Si2O2 molecule to the first singlet state under different external electric fields can take place more easily. The corresponding absorption spectral line is about 360 nm in wavelength and the excitation energy is about 3.4 eV.

Molecular dynamics simulation study on behaviors of liquid 1,2-dichloroethane under external electric fields

Molecular dynamics simulation was carried out to study the behavior of liquid 1,2-dichloroethane molecules under external electric fields including direct current field, alternating current field and positive-half-period cosin field. The maximum applied field strength was 10^8 V/m , the maximum frequency of the alternating current field and that of the positive-half-period cosine field was 10^12 Hz . The simulation revealed that the field type and field strength act on the population of the molecular configuration. In the strong direct current field, all trans forms converted completely into gauche forms. Order parameter and the correlation of the system torsion angle were also investigated. The results suggested that these two dynamical parameters depended also on the field type and the field strength. The maximum of order parameter was found to be at 0.6in the strong direct current field.

Effective response in nonlinear spherical coated composites under external AC and DC electric fields

By using the perturbation method, effective nonlinear direct current （DC） and alternating current （AC） responses of nonlinear composites with spherical coated inclusions randomly embedded in a host medium are studied under the action of an external electric field Ea = E0 ＋ E1 sinωt ＋ E3 sin 3ωt with different amplitudes and frequencies. The local potentials of composites at all harmonics are given in the inclusion particles and the host regions. All effective nonlinear responses to composites and the relationship between the effective nonlinear responses at all harmonics are also deduced for the spherical coated inclusions in a dilute limit.

Study on Multi-Scale Tensile Strength and Tensile Strain of Calcium Silicate Hydrate Layered Nanocomposites Under External Physical Field

Calcium silicate hydrate(C-S-H)is the mainly strength source of cement-based materials,but there is little basic research.In this paper,molecular dynamics method is applied to analyze the multi-scale tensile strength and tensile strain of C-S-H layered materials under the condition of external physical fields(temperature and strain rate).The results show that the tensile strength and strain of C-S-H model decrease with temperature raises.The temperature(from 1 K to 600 K)has obvious influence on the tensile strain and strength of C-S-H layered materials.In addition,at(0.00025 ps^(-1)-0.001 ps^(-1)),the tensile strain and strength of C-S-H layered materials are less sensitive to strain rate.The whole model is closer to a 3-dimensional deformation.However,at(0.001 ps^(-1)-0.005 ps^(-1)),the dynamic load effect begins to increase,and the work done by the load per unit time increased.The tensile strain and strength of C-S-H layered materials indicates intensified by the change of strain rate.The energies are randomly distributed in the system,not concentrated in a certain area.

Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields:The Sign Effect

We utilize molecular dynamics simulations to investigate the microstructures of ions and polyelectrolytes in aqueous solutions under external electric fields.By focusing on the multi-body interactions between ionic components and H_(2)O molecules,as well as their responses to the external electric fields,we clarify several nontrivial molecular features of the ionic and polyelectrolyte solutions,such as the solvations of cations and anions,clustering of the ions,and dispersions/aggregations of polyelectrolyte chains,as well as the corresponding responses of H_(2)O molecules in these contexts.Our simulations illustrate the variations in structures of ionic solutions caused by reversing the charge sign of the ions,and elucidate the disparity in structures between anionic and cationic polyelectrolyte solutions in the presence of the external electric fields.This work clarifies the mechanism for the alternations in complex multi-body interactions in aqueous solutions caused by the application electric field,which can contribute to the fundamental understanding of the physical and chemical natures of ion-containing and charged polymeric systems.

Magneto-optical Kerr Effect of Mono-layer NiX_(2)(X=Cl,Br,I):A Density Functional Theory Study

The full-potential linearized augmented plane wave plus local orbital method is utilized for exploring the electronic,magnetic,and magneto-optical properties of the NiX_(2)(X=Cl,Br,and I)single layer.The first-principles calculation demonstrates that these compounds are ferromagnetic indirect semiconductors,and the energy band gaps of NiX_(2)for X=Cl,Br,and I are 3.888,3.134,and 2.157 eV,respectively.The magnetic moments of Ni atoms in NiX_(2)monolayer are 1.656,1.588,1.449μB,and their magneto-crystalline anisotropy energies are 0.167,0.029,0.090 meV,respectively.Based on the macro-linear response theory,we systematically studied the influences of the external magnetic field and out-of-plane strain on the magneto-optical Kerr effect(MOKE)spectrum of the NiX_(2)single layer.It is found that,when the external magnetic field is perpendicular to the sample plane,the value of the Kerr rotation angle reaches the maximum,and the single-layer NiI_(2)material has a Kerr rotation angle of 1.89°at the photon energy of 1.986 eV.Besides,the Kerr rotation spectrum of NiCl_(2)and NiBr_(2)monolayers redshift as the out-of-plane strain increases,while NiI_(2)monolayer blueshifts.Accurate computation of the MOKE spectrum of NiX_(2)materials provides an opportunity for applications of 2D magnetic material ranging from sensing to data storing.

Influence of upstream solar wind on magnetic field distribution in the Martian nightside ionosphere

Using over eight years of Mars Atmosphere and Volatile Evolutio N(MAVEN)data,from November 2014 to May 2023,we have investigated the Martian nightside ionospheric magnetic field distribution under the influence of upstream solar wind drivers,including the interplanetary magnetic field intensity(∣BIMF∣),solar wind dynamic pressure(PS W),solar extreme ultraviolet flux(EUV),and Martian seasons(L s).Our analysis reveals pronounced correlations between magnetic field residuals and both∣BIMF∣and PS W.Correlations observed with EUV flux and Ls were weaker—notably,magnetic field residuals increased during periods of high EUV flux and at Mars perihelion.We find that the IMF penetrates to an altitude of 200 km under a wide range of upstream conditions,penetrating notably deeper under high∣BIMF∣andPSWconditions.Our analysis also indicates that EUV flux and IMF cone angle have minimal impact on IMF penetration depth.Those findings provide useful constraints on the dynamic nature of Martian atmospheric escape processes and their evolution,suggesting that historical solar wind conditions may have facilitated deeper IMF penetration and higher rates of ionospheric escape than are observed now.Moreover,by establishing criteria for magnetic‘quiet’conditions,this study offers new insights into the planet’s magnetic environment under varying solar wind influences,knowledge that should help refine models of the Martian crustal magnetic field.

Effect of an external electric field on liquid water using molecular dynamics simulation with a flexible potential

Molecular dynamics simulations of liquid water were performed at 258 K and density of 1.0 g/cm^3 under different strengths of an external electric field, ranging from 0 to 8.0×10^9V/m, to investigate the influence of an external field on structural and dynamic properties of water. The flexible simple point charge model is used for water molecules. An enhancement of the water hydrogen bond structure with increasing strength of the electric field has been deduced from the radial distribution functions and the analysis of hydrogen bond structure. With increasing field strength, water system has a more perfect structure, which is shnilar to ice structure. However, the electrofreezing phenomenon of liquid water has not been detected because of a too large self-diffusion coefficient. The self-diffusion coefficient decreases remarkably with increasing strength of electric field, and the self-diffusion coefficient is anisotropic.

The Analytical Potential Energy Function of NH Radical Molecule in External Electric Field

The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.

Properties of a Si_2N molecule under an external electric field

In the present work,we adopt the ccsd/6-31g（d） method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule.The calculated frequencies accord satisfactorily with the experimental values,which helps confirm the ground state structure of the molecule.In order to find how the external electric field affects the Si2N molecule,we use the density functional method B3P86/6-31g（d） to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g（d） to study the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule under different external electric fields.It is found that the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule are affected by the external electric field.One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field.The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.

Molecular properties and potential energy function model of BH under external electric field

Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.

Suppressing of humping bead using an external magnetic field in high-speed gas metal arc welding

During high-speed gas metal arc welding （GMAW）, the backward flowing molten jet with high momentum in the weld pool is considered to be responsible for the occurrence of humping bead. To suppress humping bead, an electromagnetic device is developed and coupled with the welding system. By adjusting the conditions of external magnetic field, forward electromagnetic force is obtained to reduce the momentum of the backward flow of molten metal in weld pool. Consequently, the humping bead can be suppressed by adjusting the external magnetic field. Bead-on-plate welding experiment was conducted on mild steel plates, and the influence of magnetic flux density on the arc deflection angle and weld bead quality is investigated. It is found that external magnetic field can remarkably adjust the momentum of backward flow jet and significantly improve the quality of weld bead.

Manifestation of external field effect in time-resolved photo-dissociation dynamics of LiF

The photo-dissociation dynamics of LiF is investigated with newly constructed accurate ab initio potential energy curves （PECs） using the time-dependent quantum wave packet method. The oscillations and decay of the wave packet on the adiabats as a function of time are given, which can be compared with the femtosecond transition-state （FTS） spectroscopy. The photo-absorption spectra and the kinetic-energy distribution of the dissociation fragments, which can exhibit the vibration-level structure and the dispersion of the wave packet, respectively, are also obtained. The investigation shows a blue shift of the band center for the photo-absorption spectrum and multiple peaks in the kinetic-energy spectrum with increasing laser intensity, which can be attributed to external field effects. By analyzing the oscillations of the wave packet evolving on the upper adiabat, an approximate inversion scheme is devised to roughly deduce its shape.

NUMERICAL SIMULATION ANALYSIS OF EXTERNAL FLOW FIELD OF WAGON-SHAPED CAR AT THE MOMENT OF PASSING

In the course of studying on aerodynamic change and its effect on steering stability and controllability of an automobile in passing, because of multi interaction streams, it is difficult to use traditional methods, such as wind tunnel test and road test. If the passing process of an automobile is divided into many time segments, so as to avoid the use of moving mesh which takes large calculation resource and CPU processing time in calculating, the segments are simulated with computational fluid dynamics （CFD） method, then the approximate computational results about external flow field will be obtained. On the basis of the idea, the change of external flow field of wagon-shaped car at the moment of passing is simulated through solving three-dimensional, steady and uncompressible N-S equations with finite volume method. Numerical simulation analysis of side force coefficient, stream lines, body surface pressure distribution of wagon-shaped car are presented and a preliminary discussion of aerodynamic characteristics of correlative situations is obtained. Finally, the C3 -x/l curve of side force coefficient（C3） of car following relative distance （x/l） between cars is obtained. By comparison, the curve is coincident well with the experimental data, which shows creditability of numerical simulation methods presented.

Effect of an external magnetic field on improved electroslag remelting cladding process

Obtaining a uniform interface temperature field plays a crucial role in the interface bonding quality of bimetal compound rolls.Therefore,this study proposes an improved electroslag remelting cladding(ESRC)process using an external magnetic field to improve the uniformity of the interface temperature of compound rolls.The improved ESRC comprises a conventional ESRC circuit and an external coil circuit.A comprehensive 3D model,including multi-physics fields,is proposed to study the effect of external magnetic fields on the multi-phys-ics fields and interface temperature uniformity.The simulated results demonstrate that the nonuniform Joule heat and flow fields cause a non-uniform interface temperature in the conventional ESRC.As for the improved ESRC,the magnetic flux density(B_(coil))along the z-axis is pro-duced by an anticlockwise current of the external coil.The rotating Lorentz force is generated from the interaction between the radial current and axial B_(coil).Therefore,the slag pool flows clockwise,which enhances circumferential effective thermal conductivity.As a result,the uniformity of the temperature field and interface temperature improve.In addition,the magnetic flux density and rotational speed of the simulated results are in good agreement with those of the experimental results,which verifies the accuracy of the improved ESRC model.Therefore,an improved ESRC is efficient for industrial production of the compound roll with a uniform interface bonding quality.