Constant charge method or constant potential method:Which is better for molecular modeling of electrical double layers?

In molecular modeling of electrical double layers(EDLs),the constant charge method(CCM)is prized for its computational efficiency but cannot maintain electrode equipotentiality like the more resourceintensive constant potential method(CPM),potentially leading to inaccuracies.In certain scenarios,CCM can yield results identical to CPM.However,there are no clear guidelines to determine when CCM is sufficient and when CPM is required.Here,we conduct a series of molecular simulations across various electrodes and electrolytes to present a comprehensive comparison between CCM and CPM under different charging modes.Results reveal that CCM approximates CPM effectively in capturing equilibrium EDL and current-driven dynamics in open electrode systems featuring ionic liquids or regular concentration aqueous electrolytes,while CPM is indispensable in scenarios involving organic and highly concentrated aqueous electrolytes,nanoconfinement effects,and voltage-driven dynamics.This work helps to select appropriate methods for modeling EDL systems,prioritizing accuracy while considering computationalefficiency.

Ferroelectric effect and equivalent polarization charge model of PbZr_(0.2)Ti_(0.8)O_(3)on AlGaN/GaN MIS-HEMT

PbZr_(0.2)Ti_(0.8)O_(3)(PZT)gate insulator with the thickness of 30 nm is grown by pulsed laser deposition(PLD)in AlGaN/GaN metal-insulator-semiconductor high electron mobility transistors(MIS-HEMTs).The ferroelectric effect of PZT AlGaN/GaN MIS-HEMT is demonstrated.The polarization charge in PZT varies with different gate voltages.The equivalent polarization charge model(EPCM)is proposed for calculating the polarization charge and the concentration of two-dimensional electron gas(2DEG).The threshold voltage(V_(th))and output current density(I_(DS))can also be obtained by the EPCM.The theoretical values are in good agreement with the experimental results and the model can provide a guide for the design of the PZT MIS-HEMT.The polarization charges of PZT can be modulated by different gate-voltage stresses and the V_(th)has a regulation range of 4.0 V.The polarization charge changes after the stress of gate voltage for several seconds.When the gate voltage is stable or changes at high frequency,the output characteristics and the current collapse of the device remain stable.

Complex variable approach in studying modified polarization saturation model in two-dimensional semipermeable piezoelectric media

A modified polarization saturation model is proposed and addressed math- ematically using a complex variable approach in two-dimensional （2D） semipermeable piezoelectric media. In this model, an existing polarization saturation （PS） model in 2D piezoelectric media is modified by considering a linearly varying saturated normal electric displacement load in place of a constant normal electric displacement load, applied on a saturated electric zone. A centre cracked infinite 2D piezoelectric domain subject to an arbitrary poling direction and in-plane electromechanical loadings is considered for the analytical and numerical studies. Here, the problem is mathematically modeled as a non-homogeneous Riemann-Hilbert problem in terms of unknown complex potential functions representing electric displacement and stress components. Having solved the Hilbert problem, the solutions to the saturated zone length, the crack opening displace- ment （COD）, the crack opening potential （COP）, and the local stress intensity factors （SIFs） are obtained in explicit forms. A numerical study is also presented for the proposed modified model, showing the effects of the saturation condition on the applied electrical loading, the saturation zone length, and the COP. The results of fracture parameters obtained from the proposed model are compared with the existing PS model subject to electrical loading, crack face conditions, and polarization angles.

A Study on The Multi-Antenna Geometrical Depolarization Channel Modeling

The traditional geometrical depolarization model that single transmitter to single receiver provides a simple method of polarization channel modeling. It can obtain the geometrical depolarization effect of each path if known the antenna configuration, the polarization field radiation pattern and the spatial distribution of scatters. With the development of communication technology, information transmission spectrum is more and more scarce. The original model provides only a single channel polarization state, so the information will be limited that the polarization state carries in the polarization modulation. The research is so significance that how to carries polarization modulation information by using multi-antenna polarization state. However, the present study shows that have no depolarization effect model for multi-antenna systems. In this paper, we propose a multi-antenna geometrical depolarization model. On the basis of a single antenna to calculate the depolarization effect of the model, and through simulation to analysis the main factors that influence the depolarization effect. This article provides a multi-antenna geometrical depolarization channel modeling that can applied to large-scale array antenna, and to some extent increase the speed of information transmission.

Polarization Projection for 3D Geometry-Based Stochastic Channel Model

Comprehensive radiation characteristics of polarized antenna are crucial in creating practical channel coefficients for next generation wireless communication system designs.Being currently supported within3 D geometry-based stochastic channel models(GSCM),field patterns are technically obtained by chamber measurement(or by its best fitting).However,in some channel related performance analysis scenarios,design insight can be crystallized better by starting the derivations with theoretical co-polarization and cross-polarization components.Specifically,these two components are mathematically linked with field patterns through the proposed polarization projection algorithm.In this manuscript,we focus on revealing the transformation criterion of polarization states between the antenna plane and the propagation plane.In practice,it makes retrieving the field patterns by electromagnetic computation possible.Meanwhile,the impact imposed by distinct antenna orientations is geometrically illustrated and consequently incorporated into the proposed algorithm.This will further facilitate flexible performance evaluation of related radio transmission technologies.Our conclusions are verified by the closed-form expression of the dipole field pattern(via an analytical approach) and by chamber measurement results.Moreover,we find that its 2D degenerative case is aligned with the definitions in 3^(rd) generation partnership project(3GPP)technical report 25.996.The most obvious benefit of the proposed algorithm is to significantly reduce the cost on generating channel coefficients in GSCM simulation.

High-Temperature Performance Analysis of AlGaN/GaN Polarization Doped Field Effect Transistors Based on the Quasi-Multi-Channel Model

We report on the temperature-dependent dc performance of A1GaN/GaN polarization doped field effect transistors （PolFETs）. The rough decrements of drain current and transeonductance with the operation temperature are observed. Compared with the conventional HFETs, the drain current drop of the PolFET is smaller. The transeonductance drop of PolFETs at different gate biases shows different temperature dependences. From the aspect of the unique carrier behaviors of graded AlGaN/GaN heterostructure, we propose a quasi-multi-channel model to investigate the physics behind the temperature-dependent performance of AlGaN/GaN PolFETs.

Does Space Have a Gravitational Susceptibility? A Model for the ΛCDM Density Parameters in the Friedmann Equation

We propose a model for gravity based on the gravitational polarization of space. With this model, we can relate the density parameters within the Friedmann model, and show that dark matter is bound mass formed from massive dipoles set up within the vacuum surrounding ordinary matter. Aggregate matter induces a gravitational field within the surrounding space, which reinforces the original field. Dark energy, on the other hand, is the energy density associated with gravitational fields both for ordinary matter, and bound, or induced dipole matter. At high CBR temperatures, the cosmic susceptibility, induced by ordinary matter vanishes, as it is a smeared or average value for the cosmos as a whole. Even though gravitational dipoles do exist, no large-scale alignment or ordering is possible. Our model assumes that space, i.e., the vacuum, is filled with a vast assembly (sea) of positive and negative mass particles having Planck mass, called planckions, which is based on extensive work by Winterberg. These original particles form a very stiff two-component superfluid, where positive and negative mass species neutralize one another already at the submicroscopic level, leading to zero net mass, zero net gravitational pressure, and zero net entropy, for the undisturbed medium. It is theorized that the gravitational dipoles form from such material positive and negative particles, and moreover, this causes an intrinsic polarization of the vacuum for the universe as a whole. We calculate that in the present epoch, the smeared or average susceptibility of the cosmos equals, , and the overall resulting polarization equals, =2.396kg/m2. Moreover, due to all the ordinary mass in the universe, made up of quarks and leptons, we calculate a net gravitational field having magnitude, =3.771E-10m/s2. This smeared or average value permeates all of space, and can be deduced by any observer, irrespective of location within the universe. This net gravitational field is forced upon us by Gauss’s law, and although technically a surface gravitational field, it is argued that this surface, smeared value holds point for point in the observable universe. A complete theory of gravitational polarization is presented. In contrast to electrostatics, gravistatics leads to anti-screening of the original source field, increasing the original value, , to, , where is the induced or polarized field. In the present epoch, this leads to a bound mass, , where MF is the sum of all ordinary source matter in the universe, and equals the relative permittivity. A new radius, and new mass, for the observable universe is dictated by the density parameters in Friedmann’s equation, and Gauss’s law. These lead to the very precise values, R0=3.217E27 meters, and, MF=5.847E55kg, respectively, somewhat larger than current less accurate estimates.

Statistical Modeling of the High Altitude Platform Dual-Polarized MIMO Propagation Channel

In order to investigate the benefit of multiple-input multiple-output(MIMO) technique applying to the high altitude platform(HAP), a 2×2 MIMO statistical model, which can accurately describe the channel between HAP and high-speed train, is presented. And dual polarization diversity is particularly considered. Based on first-order three-state Markov chain, the single-input single-output(SISO) channel, a subset of the MIMO channel is first established. The ray tracing approach applied to the digital relief model(DRM) which covers the railway between Xi'an and Zhengzhou is used to obtain the state probability vector and matrix of the state transition probability. The proposed model considers both Doppler shift and temporal correlation, and the polarization correlation and spatial correlation statistical properties of large-scale fading and smallscale fading are analyzed. Moreover, useful numerical results on the MIMO HAP channel outage capacity are provided based on which, significant capacity gains with respect to the conventional SISO case are illustrated. Such statistical channel model can be applied to the future wireless communication system between HAP and high-speed train.

Polarization quaternion DOA estimation based on vector MISC array

This paper examines the direction of arrival(DOA)estimation for polarized signals impinging on a sparse vector sensor array which is based on the maximum interelement spacing constraint(MISC).The vector array effectively utilizes the polarization domain information of incident signals,and the quaternion model is adopted for signals polarization characteristic maintenance and computational burden reduction.The features of MISC arrays are crucial to the mutual coupling effects reduction and higher degrees of freedom(DOFs).The quaternion data model based on vector MISC arrays is established,which extends the scalar MISC array into the vector MISC array.Based on the model,a quaternion multiple signal classification(MUSIC)algorithm based on vector MISC arrays is proposed for DOA estimation.The algorithm combines the advantages of the quaternion model and the vector MISC array to enhance the DOA estimation performance.Analytical simulations are performed to certify the capability of the algorithm.

Effect of PMD-induced Pulse Broadening on Sensitivity and Frequency Spectrum

The PMD-induced pulse broadening may cause the degradation ofreceiver sensitivity and has negative effects on the power spectrumof received signals. The expression s of PMO-induced pulse broadeningeffects on receiver sensitivity are derived based on the concept ofman square pulse width. The effects of PMD on the spectrum ofreceived power are analyzed in detail. Finally, the scheme isdiscussed with which the poser of a certain frequency component isextracted as a feedback control signal in a PMD compensation system.

Improvement of the prediction accuracy of polar motion using empirical mode decomposition

Previous studies revealed that the error of pole coordinate prediction will significantly increase for a prediction period longer than 100 days, and this is mainly caused by short period oscillations. Empirical mode decomposition （EMD）, which is increasingly popular and has advantages over classical wavelet decomposition, can be used to remove short period variations from observed time series of pole co- ordinates. A hybrid model combing EMD and extreme learning machine （ELM）, where high frequency signals are removed and processed time series is then modeled and predicted, is summarized in this paper. The prediction performance of the hybrid model is compared with that of the ELM-only method created from original time series. The results show that the proposed hybrid model outperforms the pure ELM method for both short-term and long-term prediction of pole coordinates. The improvement of prediction accuracy up to 360 days in the future is found to be 24.91% and 26.79% on average in terms of mean absolute error （MAE） for the xp and yp components of pole coordinates, respectively.

Simulation and evaluation of 2-m temperature over Antarctica in polar regional climate model

The European Centre for Medium-Range Weather Forecasts Reanalysis ERA40,National Centers for Environmental Prediction(NCEP) 20th-century reanalysis,and three station observations along an Antarctic traverse from Zhongshan to Dome-A stations are used to assess 2-m temperature simulation skill of a regional climate model.This model(HIRHAM) is from the Alfred Wegener Institute for Polar and Marine Research in Germany.Results show:(1) The simulated multiyear averaged 2-m temperature field pattern is close to that of ERA40 and NCEP;(2) the cold bias relative to ERA40 over all of Antarctic regions is 1.8℃,and that to NCEP reaches 5.1℃;(3) bias of HIRHAM relative to ERA40 has seasonal variation,with a cold bias mainly in the summer,as much as 3.4℃.There is a small inland warm bias in autumn of 0.3℃.Further analysis reveals that the reason for the cold bias of 2-m temperature is that physical conditions of the near-surface boundary layer simulated by HIRHAM are different from observations:(1) During the summer,observations show that near-surface atmospheric stability conditions have both inversions and non-inversions,which is due to the existence of both positive and negative sensible heat fluxes,but HIRHAM almost always simulates a situation of inversion and negative sensible heat flux;(2) during autumn and winter,observed near-surface stability is almost always that of inversions,consistent with HIRHAM simulations.This partially explains the small bias during autumn and winter.

Frequency-dependent scaling behavior of polyvinylidene fluoride/metal composites

The frequency-dependent percolation and scaling behavior of a variety of polymer/metal composites(PMC),based on polyvinylidene fluoride(PVDF)matrix and various types of fillers such as;metal/alloy particles of different sizes,prepared through cold/hot pressing process conditions have undergone investigation.The universal percolation behavior in the vicinity of percolation threshold((fc),i.e.,σ_(e_(ff))(ω,f_(con)≈f_(c))α/ω^(x)andε_(eff)(ω,f_(con)≈f_(c))α/ω^(-y)is well satisfied,which suggests fc to be independent of frequency,where
eff and"eff are the effective ac conductivity and effective dielectric constants of the composite andωis the frequency of applied ac signal.The obtained experimental values of the exponents are consistent with the inter-cluster polarization model(x=0:72 and y=0:28),satisfying x+y=1.The widely used percolative equations are well fitted with the experimental results of all PMC at all values of the frequency.The value of fc is found to be independent of frequency of the applied signal,suggesting the studied PMC are real percolating systems.The critical exponents(s and s0)which characterize the divergence of"ε_(ff)and
ε_(ff)in the vicinity of f_(c)are found to decrease with the increase of frequency.The rate of decrease of‘s’and‘s′’with increase of frequency is attributed to the method of preparation,size of the fillers,adhesiveness of polymer/filler and the rate of decrease of e_(ff) with frequency(due to the absence of different extents of contributions of various types of conventional polarizations).

Non-Destructive Crack Detection of Preserved Eggs Using a Machine Vision and Multivariate Analysis

Pidan or century egg, also known as preserved egg, is one of the most traditional and popular egg products in China. The crack detection of preserved eggshell is very important to guarantee its quality. In this study, we develop an image algorithm for preserved eggshell＇s crack detection by using natural light and polarized image. Four features including crack length, crack state coefficient, maximum projection and angular point are extracted from the natural light image by morphology calculus algorithms. The support vector machines（SVM） model with radial basis kernel function is established using the four features with an accuracy of about 92%. The detection accuracy is improved to 94% by using a new characteristic parameter of crack length on polarization image. The Multi-information fusion analysis indicates the potential for cracks detection by a real-time synthesis imaging system.

Theoretical Calculations of the pKa Values of 1-Aryl-4-prooylpiperazine Drugs in Aqueous Solution

Theoretical calculations were carried out to predict the aqueous-phase acidities of a series of drug 1-phenyl-4-propylpiperazine and its derivatives. The performances of the density functional theory（DFT） methods B3LYP and B3P86, solvation models[the polarized continuum model（PCM） and the conductor-like polarized conti- nuum model（CPCM）], and the basis set effect were tested. A comparison between the theoretical and experimental pKa values for para-substituted 1-phenyl-4-propylpiperazines reveals that the accuracy of B3LYP is better than that of B3P86, and the basis set 6-31＋＋G（d,p） and the CPCM model are suitable for calculating pKa values of the substituted 1-phenyl-4-propylpiperazine. For the investigated compounds, a reasonable agreement between the experimental and calculated oKo values was also observed.

Theoretical Investigation on the Absorption and Emission Properties of the Three Isomers of Bis（thiocyanato）（2,2^1-bipyridyl）platinum（ll）

This paper presents a Density Functional or Time Dependent Density Functional （DFT/TDDFT） study of the molecular and electronic structures, optical absorption and emission spectra of three linkage isomers： bis（isothiocyanato-S）（2,2^1-bipyridyl） platinum（II） （[Pt（SCN）2（bpy）]）, （isothiocyanato-S）（thiocyanato-N）-（2,2^1-bipy- ridyl） platinum（II） （[Pt（SCN）（NCS）（bpy）]）, and bis（thiocyanato-N）（2,2^1）-bipyridyl）platinum（II） （[Pt（NCS）2（bpy）]）, in which different coordination ligands based on the N- and S-coordination of the thiocyanato ligands control the luminescent color. The electronic structures were studied using the B3LYP functional. Optimized geometries Were compared to the experimentally observed structures. TDDFT calculation was carded out to investigate the excited singlet and triplet states. Calculations have been performed both in vacuo and in solvents, using a polarized continuum model （PCM） to account for solute-solvent interactions. Inclusion of the solvent led to a significant energy change, and as a consequence, the computed spectrum calculated in the presence of the solvent was in good agree- ment with the experimental determinations. The first two absorptions were found to originate from mixed plati- num-SCN （or NSC） to bipyridyl-n＊ transitions rather than pure metal-to-ligand-charge-transfer （MLCT） transitions, whereas the higher-energy bands arose from intraligand n→π＊ transitions. The stretching frequencies of C≡N have been calculated both in the ground and excited states, which are relative to the charge transition during the excitation. In addition, different sizes of basis sets were also discussed in this paper.

Meson polarized distribution function and mass dependence of the nucleon parton densities

The polarized distribution functions of mesons, including pion, kaon and eta, using the proton structure function, are calculated. We are looking for a relationship between the polarized distribution of mesons and the polarized structure of nucleons. We show that the meson polarized parton distributions leads to zero total spin for the concerned mesons, considering the orbital angular momentum of quarks and gluons inside the meson. Two separate Monte Carlo algorithms are applied to compute the polarized parton distributions of the kaon. Via the mass dependence of quark distributions, the distribution function of the eta meson is obtained. A new method by which the polarized sea quark distributions of protons are evolved separately which cannot be performed easily using the standard solution of DGLAP equations - is introduced. The mass dependence of these distributions is obtained, using the renormalization group equation which makes their evolutions more precise. Comparison between the evolved distributions and the available experimental data validates the suggested solutions for separated evolutions.