Local electron mean energy profile of positive primary streamer discharge with pin-plate electrodes in oxygen nitrogen mixtures

Local electron mean energy （LEME） has a direct effect on the rates of collisional ionization of molecules and atoms by electrons. Electron-impact ionization plays an important role and is the main process for the production of charged particles in a primary streamer discharge. Detailed research on the LEME profile in a primary streamer discharge is extremely important for a comprehensive understanding of the local physical mechanism of a streamer. In this study, the LEME profile of the primary streamer discharge in oxygen-nitrogen mixtures with a pin-plate gap of 0.5 cm under an impulse voltage is investigated using a fluid model. The fluid model includes the electron mean energy density equation, as well as continuity equations for electrons and ions and Poisson＇s electric field equation. The study finds that, except in the initial stage of the primary streamer, the LEME in the primary streamer tip tends to increase as the oxygen-nitrogen mole ratio increases and the pressure decreases. When the primary streamer bridges the gap, the LEME in the primary streamer channel is smaller than the first ionization energies of oxygen and nitrogen. The LEME in the primary streamer channel then decreases as the oxygen-nitrogen mole ratio increases and the pressure increases. The LEME in the primary streamer tip is primarily dependent on the reduced electric field with mole ratios of oxygen-nitrogen given in the oxygen-nitrogen mixtures.

Effectively improved piezoelectricity in high-temperature Arrhenius CBT ceramics by modifying potential energy profile and spontaneous polarization

Enhancing the piezoelectricity of CaBi_(4)Ti_(4)O_(15)(CBT)ceramics is crucial for improving their application potential in high-temperature piezoelectric devices.Here,we propose a strategy involving the introduction of larger Na/Bi ions at the A-site,effectively inhibiting the tilt of oxygen octahedra and flattening the potential energy profile.This flattening enhances the variation in polarization under external fields.Concurrently,substituting Nb/Mn at the B-site increases the deviation between positive and negative ionic centers,leading to stronger spontaneous polarization,while the induced defect dipoles restrict oxygen vacancy migration and increase the direct current resistivity(ρ_(dc)).The flattened potential energy profile and increased spontaneous polarization significantly enhance the overall performance of cBT ceramics,with the piezoelectric constant(d_(33))reaching 25 pC/N when the Curie temperature(Tc)=752℃.Piezoresponse force microscopy(PFM)and transmission electron microscopy(TEM)revealed submicron-long rectangular domains and nanoscale domains in the modified composition,indicating a high density of domain walls.This study presents an effective approach for enhancing the piezoelectric properties of bismuth layered-structured ferroelectrics(BLSFs),thereby improving the application potential of BLSFsathightemperatures.

Density ＇Functional Theory Study on Mechanism of Forming Spiro-Geheterocyclic Ring Compound from Me2Ge--Ge： and Acetaldehyde

The H2Ge=Ge：, as well as and its derivatives （X2Ge=Ge：, X=H, Me, F, C1, Br, Ph, At, ...） is a kind of new species. Its cycloaddition reactions is a new area for the study of germylene chemistry. The mechanism of the cycloaddition reaction between singlet Me2Ge=Ge： and acetaldehyde was investigated with the B3LYP/6-31G＊ method in this work. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rule is that the two reactants firstly form a four-membered Ge-heterocyclic ring germylene through the [2＋2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge： atom in the four-membered Ge-heterocyclic ring germylene and the ~ orbital of acetaldehyde forming a r^--~p donor-acceptor bond, the four-membered Ge-heterocyclic ring germylene further combines with acetaldehyde to form an intermedi- ate. Because the Ge atom in intermediate happens sp3 hybridization after transition state, then, intermediate isomerizes to a spiro-Ge-heterocyclic ring compound via a transition state. The research result indicates the laws of cycloaddition reaction between Me2Ge=Ge： and ac- etaldehyde, and lays the theory foundation of the cycloaddition reaction between H2Ge=Ge： and its derivatives （X2Ge=Ge：, X=H, Me, F, C1, Br, Ph, At, ...） and asymmetric ^-bonded compounds, which are significant for the synthesis of small-ring and spiro-Ge-heterocyclic ring compounds.

Ab initio Study on Formation Mechanism of Spiro-Si-Heterocyclic Ring Compound Involving Ge from H2Ge=Si： and Formaldehyde

H2Ge=Si： and its derivatives （X2Ge=Si：, X=H, Me, F, C1, Br, Ph, Ar, ...） are new species. Its cycloaddition reactions are new area for the study of silylene chemistry. The cycloaddition reaction mechanism of singlet H2Ge=Si： and formaldehyde has been investigated with the MP2/aug-cc-pVDZ method. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rule is that two reactants firstly form a four-membered Ge-heterocyclic ring silylene through the [2＋2] cycloaddition reaction. Because of the 3p unoccupied orbital of Si： atom in the four-membered Ge-heterocyclic ring silylene and the π orbital of formaldehyde forming a π--p donor-acceptor bond, the four-membered Ge-heterocyclic ring silylene further combines with formaldehyde to form an intermediate. Because the Si： atom in the intermediate undergoes sp3 hybridization after transition state, then the intermediate isomerizes to a spiro-Si-heterocyclic ring compound involving Ge via a transition state. The result indicates the laws of cycloaddition reaction between H2Ge=Si： or its derivatives （X2Ge=Si：, X=H, Me, F, Cl, Br, Ph, Ar, ...） and asymmetric π-bonded compounds are significant for the synthesis of small-ring involving Si and Ge and spiro-Si-heterocyclic ring compounds involving Ge.

Ab Initio Study of the Mechanism of Cycloaddition Reaction between H_2Ge=Ge: and Acetaldehyde

The mechanism of cycloaddition reaction between singlet state H2Ge=Ge： and acetaldehyde has been investigated with the MP2/6-311＋＋G＊＊ method. From the potential energy profile, it could be predicted that the reaction has two competitive dominant reaction pathways. The reaction rule presented is that the two reactants firstly form a four-membered Ge-heterocyclic ring germylene through the [2＋2] cycloaddition reaction. As the 4p unoccupied orbital of Ge： atom in the four-membered Ge-heterocyclic ring germylene and the π orbital of acetaldehyde form a π→p donor-acceptor bond, the four-membered Ge-heterocyclic ring germylene further combines with acetaldehyde to give an intermediate. Because the Ge atom in intermediate exhibits sp3 hybridization after transition state, the intermediate isomerizes to a spiro-Ge-heterocyclic ring compound via a transition state. Simultaneously, the ring strain of the four-membered Ge-heterocyclic ring germylene makes it isomerize to a twisted four-membered ring product.

Ab Initio Study of the Mechanism of Forming a Spiro-Ge-heterocyclic Ring Compound Involving Si from Me_2Si=Ge: and Formaldehyde

X2Si=Ge： （X = H, Me, F, CI, Br, Ph, Ar...） is a new species. Its cycloaddition reaction is a new area for the study of germylene chemistry. The mechanism of cycloaddition reaction between singlet state Me2Si=Ge： and formaldehyde has been investigated with the CCSD（T）//MP2/cc-pvtz method. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rule presented is that the two reactants first form a four-membered Si-heterocyclic ring germylene through the [2＋2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge： atom in the four-membered Si-heterocyclic ring germylene and the π orbital of formaldehyde form a π→p donor-acceptor bond, the four-membered Si-heterocyclic ring germylene further combines with formaldehyde to form an intermediate. Because the Ge atom in the intermediate undergoes sp^3 hybridization after transition state, then the intermediate isomerizes to a spiro-Ge-heterocyclic ring compound involving Si via a transition state. The research result indicates the laws of cycloaddition reaction between HzSi=Ge： and formaldehyde. It has important reference value for the cycloaddition reaction between X2Si=Ge： （X = H, Me, F, CI, Br, Ph, Ar…） and asymmetric to-bonded compounds, which is significant for the synthesis of small-ring and spiro-Ge-heterocyclic compounds involving Si. The study extends research area and enriches the research content of germylene chemistry.

Ab Initio Study of the Mechanism of Forming a Spiro-Si-heterocyclic Ring Compound Involving Ge from Cl_2Ge=Si:and Formaldehyde

The X2Ge=Si： （X = H, Me, F, reaction is a new area for the study of silylene between singlet CI2Ge=Si： and formaldehyde CI, Br, Ph, At...） is a new species. Its cycloaddition chemistry. The mechanism of cycloaddition reaction has been investigated with CCSD（T）//MP2/6-31G＊ method. From the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction pathways. The reaction rule presented is that the two reactants firstly form a four-membered Ge-heterocyclic ring silylene through the [2＋2] cycloaddition reaction. Owing to the 3p unoccupied orbital of Si： atom in the four-membered Ge-heterocyclic ring silylene and the π orbital of formaldehyde forming a π-p donor-acceptor bond, the four-membered Ge-heterocyclic ring silylene further combines with formaldehyde to form an intermediate. Because the Si： atom in intermediate shows sp3 hybridization after transition state, the intermediate isomerizes to a spiro-Si-heterocyclic ring compound involving Ge via a transition state. Simultaneously, the ring strain of the four-membered Ge-heterocyclic ring silylene makes it isomerize to a twisted four-membered ring product. The research result indicates the laws of cycloaddition reaction between X2Ge=Si： （X = H, Me, F, C1, Br, Ph, Ar...） and the asymmetric g-bonded compounds, which are significant for the synthesis of small-ring and spiro-Si-heterocyclic ring compound involving Ge The study extends the research area and enriches the research content of silvlene chemistrv.

Mutants only Partially Represent Characteristics of Calcium-ReleaseActivated Calcium Channel Gating

Calcium-release-activated calcium(CARC)channels are one of the major pathways of calcium entry in non-excitable cells.Despite a decade or two of research,its regulatory mechanism is not yet thoroughly understood.The slow progress is due to the complexity of its pores(i.e.,Orai)on one hand and the difficulty in capturing its regulatory complex on the other hand.As a result,possible gating mechanisms have often been speculated by exploring the structure and properties of constitutive open mutants.However,there is much debate about how they can truly reflect the gating of CRAC channels under physiological conditions.In the present study,we combined molecular dynamics simulations with free energy calculations to study three dOrai mutants(G170P,H206A,and P288A),and further calculated their current-voltage curves.Results show that these constructs adopt different approaches to maintain their conductive state.Meanwhile they have unique pore structures and distinctive rectification properties and ion selectivity for cations compared to wild-type pores.We conclude that although the mutants may partially capture the gating motion characteristics of wild-type pores,the information obtained from these mutants is likely not a true reflection of CRAC channel gating under physiological conditions.

Theoretical Studies on N_2H+O Reaction

The N2H＋O potential energy profile was studied at the CCSD（T）/6-311G＋＋（df,p）//MP2/6-311G（d,p） level. Reactions associated with four intermediates（cis-HNNO, trans-HNNO, NNHO, and NNOH） were investigated. The results indicate that N2H＋O reaction toward H＋N2O is more favored than that toward N2＋OH, consistent with previous experimental studies. The pathways for the two reactions are found to go through cis-HNNO, transition state, and finally to the products. The N2H＋O→NH＋NO reaction was studied in detail. Product NO in such a reaction is likely to occur via cis-HNNO, followed by trans-HNNO, and finally dissociates into NH＋NO. These results suggest that N2H＋O→NH＋NO is an important channel in NO production.

Theoretical Study on the Mechanism of a New Synthesis Reaction of 1,3,5-Substituted-1,2,4-triazoles by Carboxylic Acids,Amidines,and Hydrazines

The synthesis of 1,3,5-substituted-1,2,4-triazoles from α-imino-3-pyridine formic acid,acetamidine and anisole hydrazine as a model reaction in this paper and the synthesis mechanism of 1,3,5-substituted-1,2,4-triazole compounds from carboxylic acids,amidines and hydrazines have been first investigated with the B3 LYP/6-311＋＋G＊＊ method.According to the potential energy profile,it can be predicted that the course of the reaction consists of five reactions containing six elementary reactions.The α-imino-3-pyridine formic acid and acetamidine form first an intermediate product through a dehydration reaction; the intermediate product further combines with hydrogen ion to form a positive ion; the positive ion reacts with anisole hydrazine by a dehydration reaction to form another positive ion; then,followed by two isomerization reactions,the final reaction with the acetate ion（Ac-） produces the final product.The research results reveal the laws of synthesis reaction of 1,3,5-substituted-1,2,4-triazoles by the carboxylic acids,amidines,hydrazines and their derivatives on theoretical level.It provides the systemic theoretical basis for the synthesis,development and application of 1,3,5-substituted-1,2,4-triazole compounds.

The properties of dilute debris flow and hyper-concentrated flow in different flow regimes in open channels

Particle Image Velocimetry(PIV) technique was used to test the analogues of hyperconcentrated flow and dilute debris flow in an open flume. Flow fields, velocity profiles and turbulent parameters were obtained under different conditions. Results show that the flow regime depends on coarse grain concentration. Slurry with high fine grain concentration but lacking of coarse grains behaves as a laminar flow. Dilute debris flows containing coarse grains are generally turbulent flows. Streamlines are parallel and velocity values are large in laminar flows. However, in turbulent flows the velocity diminishes in line with the intense mixing of liquid and eddies occurring. The velocity profiles of laminar flow accord with the parabolic distribution law. When the flow is in a transitional regime, velocity profiles deviate slightly from the parabolic law. Turbulent flow has an approximately uniform distribution of velocity and turbulent kinetic energy. The ratio of turbulent kinetic energy to the kinetic energy of time-averaged flow is the internal cause determining the flow regime: laminar flow(k/K<0.1); transitional flow(0.1< k/K<1); and turbulent flow(k/K>1). Turbulent kinetic energy firstly increases with increasing coarse grain concentration and then decreases owing to the suppression of turbulence by the high concentration of coarse grains. This variation is also influenced by coarse grain size and channel slope. The results contribute to the modeling of debris flow and hyperconcentrated flow.

A study of the strong pulses detected from PSR B0656+14 using the Urumqi 25-m radio telescope at 1540 MHz

We report on the properties of strong pulses from PSR B0656＋14 by analyzing the data obtained using the Urumqi 25-m radio telescope at 1540 MHz from August 2007 to September 2010.In 44 h of observational data,a total of 67 pulses with signal-to-noise ratios above a 5σthreshold were detected.The peak flux densities of these pulses are 58 to 194 times that of the average profile,and their pulse energies are 3 to 68 times that of the average pulse.These pulses are clustered around phases about 5-ahead of the peak of the average profile.Compared with the width of the average profile,they are relatively narrow,with the full widths at half-maximum ranging from 0.28 ° to 1.78 °.The distribution of pulse-energies follows a lognormal distribution.These sporadic strong pulses detected from PSR B0656＋14 have different characteristics from both typical giant pulses and its regular pulses.

Theoretical Study of the Low-Lying Excited States of Butoxy Radicals and Non-Radiative Decay Routes

The potential energy surfaces for the butoxy radical dissociation into R·＋O on the six low-lying electronic states have been determined with the combined CASSCF and MR-CI methods. The isomerization reactions between the different conformers of 1- and 2-butoxy radicals at the X and B states have been also investigated with the MP2, B3LYP, and CASSCF methods. The non-radiative decay mechanisms of butoxy radicals at the B state have been characterized with the computed potential energy surfaces and intersections. Supported by recent LIF experimental results, it was predicted that the t-butoxy radical would predissociate via the B/C intersection. As to 1- and 2-butoxy radicals, the relative energies of the transition states for the isomerization reactions between conformers at the B state are much lower than those of the B/C intersections, resulting in the predominance of the isomerization in the decay of the B state for 1- and 2-butoxy radicals.

Features of Mechanism of Cycloaddition Reaction between Me2Ge=Sn:and Ethylene

X2Ge=Sn:(X=H,Me,F,Cl,Br,Ph,Ar…)are new species of chemistry.The cycloaddition reaction of X2Ge=Sn:is a new study field of stannylene chemistry.To explore the rules of cycloaddition reaction between X2Ge=Sn:and the symmetric p-bonded compounds,the cycloaddition reactions of Me2Ge=Sn:and ethylene were selected as model reactions in this paper,and the mechanism was investigated for the first time here using the MP2 theory together with the 6-311++G**basis set for C,H and Ge atoms and the LanL2dzbasis set for Sn atoms.From the potential energy profile,it could be predicted that the reaction has one dominant reaction channel.The reaction rule present is that the 5p unoccupied orbital of Sn in Me2Ge=Sn:and theπorbital of ethylene form a p→p donor–acceptor bond,resulting in an intermediate which,due to its instability,makes itself isomerize into a four-membered Ge-heterocyclic ring stannylene.Because the 5p unoccupied orbital of Sn atom in the four-membered Ge-heterocyclic ring stannylene and theπorbital of ethylene form a p→p donor-acceptor bond,the four-membered Ge-heterocyclic ring stannylene further combines with ethylene to get another intermediate.Because the Sn atom in this intermediate exhibits sp3 hybridization after transition state,the intermediate isomerizes to a Ge-heterocyclic spiro-Sn-heterocyclic ring compound.The research result indicates the laws of cycloaddition reaction between X2Ge=Sn:and the symmetricπ-bonded compounds.This study opens up a new research field for stannylene chemistry.

Theoretical Study of the Mechanism of Cycloaddition Reaction between Silylene Silylene （H2Si=Si：） and Acetone

The mechanism of the cycloaddition reaction between singlet silylene silylene （H2Si = Si：） and acetone has been investigated with the CCSD （T）//MP2/6-31 G＊ method, According to the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction channels. The present rule of this reaction is that the [2 ＋ 2] cycloaddition reaction of the two ^-bonds in silylene silylene （H2Si=Si：） and acetone leads to the formation of a four-membered ring silylene （E3）. Because of the unsaturated property of Si： atom in E3, it further reacts with ace- tone to form a silicic bis-heterocyclic compound （P7）. Simultaneously, the ring strain of the four-membered ring silylene （E3） makes it isomerize to a twisted four-membered ring product （P4）.

Electrical transport and current properties of rare-earth dysprosium Schottky electrode on p-type GaN at various annealing temperatures

The electrical and current transport properties of rapidly annealed Dy/p-GaN SBD are probed by I-V and C-V techniques. The estimated barrier heights（BH） of as-deposited and 200 ℃ annealed SBDs are 0.80 eV（I-V）/0.93 eV（C-V） and 0.87 eV（I-V）/1.03 eV（C-V）. However, the BH rises to 0.99 eV（I-V）/1.18 eV（C-V）and then slightly deceases to 0.92 eV（I-V）/1.03 eV（C-V） after annealing at 300 ℃ and 400 ℃. The utmost BH is attained after annealing at 300 ℃ and thus the optimum annealing for SBD is 300 ℃. By applying Cheung＇s functions, the series resistance of the SBD is estimated. The BHs estimated by I-V, Cheung＇s and ΨS-V plot are closely matched; hence the techniques used here are consistency and validity. The interface state density of the as-deposited and annealed contacts are calculated and we found that the NSS decreases up to 300 ℃ annealing and then slightly increases after annealing at 400 ℃. Analysis indicates that ohmic and space charge limited conduction mechanisms are found at low and higher voltages in forward-bias irrespective of annealing temperatures. Our experimental results demonstrate that the Poole-Frenkel emission is leading under the reverse bias of Dy/p-GaN SBD at all annealing temperatures.