The action mechanism of the work done by the electric field force on moving charges to stimulate the emergence of carrier generation/recombination in a PN junction

It is discovered that the product of the current and the electric field in a PN junction should be regarded as the rate of work(power)done by the electric field force on moving charges(hole current and electron current),which was previously misinterpreted as solely a Joule heating effect.We clarify that it is exactly the work done by the electric field force on the moving charges to stimulate the emergence of non-equilibrium carriers,which triggers the novel physical phenomena.As regards to Joule heat,we point out that it should be calculated from Ohm’s law,rather than simply from the product of the current and the electric field.Based on this understanding,we conduct thorough discussion on the role of the electric field force in the process of carrier recombination and carrier generation.The thermal effects of carrier recombination and carrier generation followed are incorporated into the thermal equation of energy.The present study shows that the exothermic effect of carrier recombination leads to a temperature rise at the PN interface,while the endothermic effect of carrier generation causes a temperature reduction at the interface.These two opposite effects cause opposite heat flow directions in the PN junction under forward and backward bias voltages,highlighting the significance of managing device heating phenomena in design considerations.Therefore,this study possesses referential significance for the design and tuning on the performance of piezotronic devices.

FORCES ON CYLINDERS IN COEXISTING FIELD OF REGULAR WAVES AND CURRENTS

Based on the linear wave theory, the lift force on the cylinder under the action of both regular waves and currents related to inline force and the resultant force has been investigated. The relationship between the hydrodynamic coefficients of resultant force Cf, of drag force Cd, of inertia force Cm and of lift force CL and the redefined KC number is reported. It is indicated that in a certain region of KC number, the influence of lift force on the resultant force can not be ignored.

Hugoniot curve calculation of nitromethane decomposition mixtures:A reactive force field molecular dynamics approach

We investigate the Hugoniot curve, shock-particle velocity relations, and Chapman-Jouguet conditions of the hot dense system through molecular dynamics （MD） simulations. The detailed pathways from crystal nitromethane to reacted state by shock compression are simulated. The phase transition of N2 and CO mixture is found at about 10 GPa, and the main reason is that the dissociation of the C-O bond and the formation of C-C bond start at 10.0-11.0 GPa. The unreacted state simulations of nitromethane are consistent with shock Hugoniot data. The complete pathway from unreacted to reacted state is discussed. Through chemical species analysis, we find that the C-N bond breaking is the main event of the shock-induced nitromethane decomposition.

Numerical analysis of electromagnetic force field through the use of two examples

In modern processing of conducting materials, such as steel,the time-varying electromagnetic field plays a key role in obtaining the desired microstructure or eliminating solidification defects such as porosity and segregation in cast billets. Up to now,few studies on the induced electromagnetic force （also called the Lorentz force） field in liquid metal have been reported. Compared with the magnetic field, the induced force field is the real and only direct cause for flow control. The electromagnetic force is comprised of two components. One is time-independent and the other is time- dependent. The time-dependent component varies with time in both amplitude and direction. When it reaches the extreme value,it can be one dozen times larger than the time-independent component. In this paper, a new method to quantitatively describe the induced electromagnetic force in liquid metal under a harmonic electromagnetic field,including both its time- independent and dependent components, was proposed based on the formula derivation from the data of amplitude and phase angle. Through this method ,the features of the time-dependent component were discussed, including the directions of rotation and the long axis. As a result, the force pattern was described. With two example calculations, the method was explained in detail. The results of both examples show that the force field in liquid metal can be divided into several regions with different force features. Example 1 shows the effect of coil position on the evolution of the force field pattern in liquid metal. Example 2 is a kind of stirring by the travelling magnetic field ,whose results present the sub-structures in metal and show that most of them have almost the same rotating direction.

Ab Initio Calculations on Nitramide and Its Methyl Derivatives( Ⅱ )——The Harmonic Force Fields and Vibrational Spectra of Nitramide and Its Isotopic Derivatives

The harmonic force field and the vibrational spectrum of nitramide were calculated by using the ab initio gradient program TEXAS at the Hartree-Fock level with a 4-21G basis set. The directly computed theoretical harmonic force field was scaled by using empirical scale factors which are transferred from other molecules and provided an a priori prediction of fundamental frequencies and intensities. The average deviations between predicted vibrational frequencies of nitramide and experimental IR spectrum in an argon matrix are 63 cm-1 for symmetric vibrations and 41 cm-1 for antisymmetric modes. A new set of scale factors was optimized in this paper. These scale factors reduced the average deviations to 2. 3 cm-1 for symmetric modes and 0. 8 cm-1 for antisymmetric ones. The vibrational spectra of three isotopic derivatives of nitramide were predicted by using the force field resulted from the optimized set of scale factors, which are in good agreement with their experimental data in an argon matrix.

PARTITION RATIO AT SOLID-LIQUID INTERFACE UNDER INFLUENCE OF TEMPERATURE GRADIENT AND EXTERNAL FORCE FIELD

The relationship between the partition ratio at a solid-liquid interface and the temperature gradient or the external force field has been theoretically analysed.It is shown that under the influence of a temperature gradient or an external force field,the partition ratio at a solid-liquid interface will deviate from the equilibrium value.

Spatial information recognizing of ocean eddies based on virtual force field and its application

A new approach to detecting ocean eddies automatically from remote sensing imageries based on the ocean eddy＇s eigen-pattern in remote sensing imagery and ＂force field-based shape extracting method＂ is proposed. First, the analysis on extracting eddies＇ edges from remote sensing imagery using conventional edge detection arithmetic operators is performed and returns digitized vector edge data as a result. Second, attraction forces and fusion forces between edge curves were analyzed and calculated based on the vector eddy edges. Thirdly, the virtual significant spatial patterns of eddy were detected automatically using iterative repetition followed by optimized rule. Finally, the spatial form auto-detection of different types of ocean eddies was done using satellite images. The study verified that this is an effective way to identify and detect the ocean eddy with a complex form.

Potentials of classical force fields for interactions between Na^+ and carbon nanotubes

Carbon nanotubes （CNTs） have long been expected to be excellent nanochannels for use in desalination membranes and other bio-inspired human-made channels owing to their experimentally confirmed ultrafast water flow and theoretically predicted ion rejection. The correct classical force field potential for the interactions between cations and CNTs plays a cru- cial role in understanding the transport behaviors of ions near and inside the CNT, which is key to these expectations. Here, using density functional theory calculations, we provide classical force field potentials for the interactions of Na＋/hydrated Na＋ with （7,7）, （8,8）, （9,9）, and （10,10）-type CNTs. These potentials can be directly used in current popular classical soft- ware such as nanoscale molecular dynamics （NAMD） by employing the tclBC interface. By incorporating the potential of hydrated cation-g interactions to classical all-atom force fields, we show that the ions will move inside the CNT and accu- mulate, which will block the water flow in wide CNTs. This blockage of water flow in wide CNTs is consistent with recent experimental observations. These results will be helpful for the understanding and design of desalination membranes, new types of nanofluidic channels, nanosensors, and nanoreactors based on CNT platforms.

Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy

The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics(MD)simulations.In this work,the short-range repulsive interaction of a reactive force field(ReaxFF),describing Fe-Ni-Al alloy system,is well modified by adding a tabulated function form based on Ziegler-Biersack-Littmark(ZBL)potential.The modified interaction covers three ranges,including short range,smooth range,and primordial range.The short range is totally predominated by ZBL potential.The primordial range means the interactions in this range is the as-is ReaxFF with no changes.The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function.Both energies and forces are guaranteed to be continuous,and qualified to the consistent requirement in LAMMPS.This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects'booming and recombination effectively.

MM CALCULATIONS OF THE METAL-PROTEIN MODEL COMPLEXES Ⅰ.MOLECULAR FORCE FIELD FOR COBALT COMPEXES

Cobalt-protein complexes play an important role in biochemical processes.The structure of the model molecule,Co(H_2O)_3SO_4(phen) has been studied by molecular mechanics.The molecular force field (MM2) parameters have been developed for the particular class of the complexes.

Theoretical Model for Particle Behavio at Solidifying Front in Electromagnetic Force Field

The particle migrating behavior at solidifying front is discussed in theory with the application of electromagnetic force field(EMFF), on the basis of foregone analysis of force upon particle ahead of solidifying front without electromagnetic force field. The critical solidification velocities of particle pushing/engulfment transition ahead of horizontal and vertical interface are derived respectively when a certain EMFF is applied. And the critical electromagnetic forces of particle pushing/engulfment transition ahead of horizontal and vertical interface are also derived separately when a certain solidifying velocity is given.

High-Fidelity Hugoniots of α Phase RDX Solid from High-Quality Force Field with Thermal,Zero-Point Vibration,and Anharmonic Effects

It is shown that the introduction of thermal effect, zero-point vibration, and phonon anharmonicity to a high quality and first-principle-Sased force field （atomic potential） results in a significant improvement in predict- ing the densities for the α phase crystalline hexahydro-1,3,5-trinitro-l,3,5-triazine （RDX）, and derivation of its high-fidelity Hugoniot locus and Mie-Grfineisen equation of state covering a very wide range of pressures and temperatures. This work can be used to efficiently and accurately predict the thermophysical properties of solid explosives over the pressures and temperatures to which they are subjected, which is a long-standing issue in the field of energetic materials.

Image Deformation by User-Defined Force Fields

We present a new method for image deformation. The warping technique provides smooth distortion with intuitive and easy manipulation. Driven by a restrained force field, the input image is deformed gradually and continuously. The method allows us to customize the force fields and the region of interest manually through some simple steps. Experimental results demonstrate the effectiveness and convenience of the approach.

Numerical Simulation and Experimental Study of the Effects of Disposal Space on the Flow Field Around the Combined Three-Tube Reefs

The artificial reefs placed on the seabed with different layouts and disposal spaces will produce variational flow field. The intensity and scale of the combined three-tube artificial reefs with different layouts at five Reynolds numbers（Re） are numerically investigated by use of the RNG k-ε turbulent model and SIMPLEC algorithm. A stationary no-slip boundary condition is used on the models and the bottoms, and the free surface is treated as a ＂moving wall＂ with zero shear force and the same velocity with inflow. In order to validate the simulation results, a particle image velocimetry（PIV） experiment is carried out to analyze the flow field. The numerical simulation results are consistent with the data obtained from experiment. The corresponding errors are all below 20%. Based on the validation, the effects of disposal space on flow field are simulated and analyzed. According to the simulation, in a parallel combination, a better artificial reef effect is obtained when the disposal space between two parallel reefs is 1.0L（L is the length of the combined three-tube reef model）. In a vertical combination, when the disposal space between two vertical reefs is 1.0L to 2.0L, the artificial reef effect is better.

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.

Numerical Investigation of Submarine Hydrodynamics and Flow Field in Steady Turn

This paper presents numerical simulations of viscous flow past a submarine model in steady turn by solving the Reynolds-Averaged Navier-Stokes Equations（RANSE） for incompressible, steady flows. The rotating coordinate system was adopted to deal with the rotation problem. The Coriolis force and centrifugal force due to the computation in a bodyfixed rotating frame of reference were treated explicitly and added to momentum equations as source terms. Furthermore, velocities of entrances were coded to give the correct magnitude and direction needed. Two turbulence closure models（TCMs）, the RNG k-ε model with wall functions and curvature correction and the Shear Stress Transport（SST） k-ω model without the use of wall functions, but with curvature correction and low-Re correction were introduced, respectively. Take DARPA SUBOFF model as the test case, a series of drift angle varying between 0° and 16° at a Reynolds number of 6.53×10^6 undergoing rotating arm test simulations were conducted. The computed forces and moment as a function of drift angle during the steady turn are mostly in close agreement with available experimental data. Though the difference between the pressure coefficients around the hull form was observed, they always show the same trend. It was demonstrated that using sufficiently fine grids and advanced turbulence models will lead to accurate prediction of the flow field as well as the forces and moments on the hull.

Guided motion of short carbon nanotube driven by non-uniform electric field

The molecular dynamics simulations are performed to show that in aque- ous environments, a short single-walled carbon nanotube （SWCNT） guided by a long SWCNT, either inside or outside the longer tube, is capable of moving along the nanotube axis unidirectionally in an electric field perpendicular to the carbon nanotube （CNT） axis with the linear gradient. The design suggests a new way of molecule transportation or mass delivery. To reveal the mechanism behind this phenomenon, the free energy profiles of the system are calculated by the method of the potential of mean force （PMF）.

Energy of the Gravitational Field as an Equivalent of the Dark Energy of the Universe

Determination of the structural foundations and parameters of the Universe is an important urgent task since it enables us to understand and explain the structure and basic parameters of the material world. Herewith, it is necessary to be aware of modern problems of physics and possible ways to solve them. Among such problems, hypotheses concerning dark matter and the energy of the Universe occupy an important place. However, the determination of their on the basis of modern theories still leads to abstract equations that do not give concrete results;therefore, they have a level of hypotheses. A number of initial scientific propositions based on this abstract of mathematical dependencies have controversial meanings. Elimination of this disadvantage is the main goal of the work performed. Its main difference and scientific novelty are the justification of the energy parameters of the gravitational field of the Universe, the magnitude of which can replace its dark energy and dark mass. The solution to this problem is justified by strict physical dependencies, which are obtained on the basis of fundamental physical constants. It is an urgent and important scientific and applied problem, since it develops knowledge about the gravitational field and the material world in general. The performed work is based on the methods of deduction and induction in the research of the material world based on the application of the well-known reliable laws of physics and the general principles of the development of the theory of knowledge. Other research methods are still unknown, since the work performed is associated with new scientific discoveries, the search for which is difficult to formalize by technique methods. The results of the study consist of the analysis of wave, force and energy parameters of the relict gravitational field of the Universe. The calculated value of this energy is 1.58 × 1070 J. This energy is enough to cover the amount of dark energy and mass in the Universe, which casts doubt on their existence. Conclusions: This paper can supplement previously performed research on the dark mass and energy of the Universe, which requires further for their reconciliation.

Microscopic mechanism study and process optimization of dimethyl carbonate production coupled biomass chemical looping gasification system

Biomass chemical looping gasification technology is one of the essential ways to utilize abundant biomass resources.At the same time,dimethyl carbonate can replace phosgene as an environmentfriendly organic material for the synthesis of polycarbonate.In this paper,a novel system coupling biomass chemical looping gasification with dimethyl carbonate synthesis with methanol as an intermediate is designed through microscopic mechanism analysis and process optimization.Firstly,reactive force field molecular dynamics simulation is performed to explore the reaction mechanism of biomass chemical looping gasification to determine the optimal gasification temperature range.Secondly,steady-state simulations of the process based on molecular dynamics simulation results are carried out to investigate the effects of temperature,steam to biomass ratio,and oxygen carrier to biomass ratio on the syngas yield and compositions.In addition,the main energy indicators of biomass chemical looping gasification process including lower heating value and cold gas efficiency are analyzed based on the above optimum parameters.Then,two synthesis stages are simulated and optimized with the following results obtained:the optimal temperature and pressure of methanol synthesis stage are 150℃ and 4 MPa;the optimal temperature and pressure of dimethyl carbonate synthesis stage are 140℃ and 0.3 MPa.Finally,the pre-separation-extraction-decantation process separates the mixture of dimethyl carbonate and methanol generated in the synthesis stage with 99.11%purity of dimethyl carbonate.Above results verify the feasibility of producing dimethyl carbonate from the perspective of multi-scale simulation and realize the multi-level utilization of biomass resources.

Grand canonical Monte Carlo simulation study of hydrogen storage by Li-decorated pha-graphene

Grand canonical Monte Carlo simulation(GCMCs)is utilized for studying hydrogen storage gravimetric density by pha-graphene at different metal densities,temperatures and pressures.It is demonstrated that the optimum adsorbent location for Li atoms is the center of the seven-membered ring of pha-graphene.The binding energy of Li-decorated phagraphene is larger than the cohesive energy of Li atoms,implying that Li can be distributed on the surface of pha-graphene without forming metal clusters.We fitted the force field parameters of Li and C atoms at different positions and performed GCMCs to study the absorption capacity of H_(2).The capacity of hydrogen storage was studied by the differing density of Li decoration.The maximum hydrogen storage capacity of 4Li-decorated pha-graphene was 15.88 wt%at 77 K and100 bar.The enthalpy values of adsorption at the three densities are in the ideal range of 15 kJ·mol^(-1)-25 kJ·mol^(-1).The GCMC results at different pressures and temperatures show that with the increase in Li decorative density,the hydrogen storage gravimetric ratio of pha-graphene decreases but can reach the 2025 US Department of Energy's standard(5.5 wt%).Therefore,pha-graphene is considered to be a potential hydrogen storage material.