DISLOCATION EMISSION AND EQUATION OF ENERGY BARRIERS AT MODEL I CRACK TIP

The propagation for the model I crack in aluminum single crystal has been directly studied by in-situ TEM observation.The equation of energy barrier of the dislocation building-up and emission at the model I crack tip has been established by means of Peierls-Nabarro dislocation model and starting from angle of energy.By means of calculation,the critical value of spontaneous emission of the dislocations from tip of the model I crack was obtained.

Dynamics of Bose-Einstein condensate in a harmonic potential and a Gaussian energy barrier

We have studied the dynamics of Bose-Einstein condensate by solving numerically the Gross-Pitaevskii （CP） equation. We examined the periodic behaviour of the condensate in a shifted harmonic potential, and further demonstrated the tunneling effect of a condensate through a Gaussian energy barrier, which is inserted after the condensate has been excited by shifting the harmonic trapping potential to a side. Moreover, it is shown that the initial condensate evolves dynamically into two separate moving condensates after the tunneling time under certain conditions.

Energy barrier for configurational transformation of graphene nanoribbon on nanotube

A graphene nanoribbon （GNR） has two basic configurations when winding on the outer surface of a carbon nanotube （CNT）： helix and scroll. Here the transformation between the two configurations is studied utilizing molecular dynamics simulations. The energy barrier during the transformation as well as its relationship with the interfacial energy and the radius of CNT are investigated. Our work offers further insights into the formation of desirable helix/scroll of GNR winding on nanotubes or nanowires, and thus can enable novel design of potential graphene-based electronics.

Investigation of operating parameters on CO2 splitting by dielectric barrier discharge plasma

Experiments of CO_2 splitting by dielectric barrier discharge（DBD） plasma were carried out, and the influence of CO_2 flow rate, plasma power, discharge voltage, discharge frequency on CO_2 conversion and process energy efficiency were investigated. It was shown that the absolute quantity of CO_2 decomposed was only proportional to the amount of conductive electrons across the discharge gap,and the electron amount was proportional to the discharge power; the energy efficiency of CO_2 conversion was almost a constant at a lower level, which was limited by CO_2 inherent discharge character that determined a constant gap electric field strength. This was the main reason why CO_2 conversion rate decreased as the CO_2 flow rate increase and process energy efficiency was decreased a little as applied frequency increased. Therefore, one can improve the CO_2 conversion by less feed flow rate or larger discharge power in DBD plasma, but the energy efficiency is difficult to improve.

Modulating J-V hysteresis of planar perovskite solar cells and mini-modules via work function engineering

Commercialization of perovskite solar cells(PSCs) requires the development of high-efficiency devices with none current density-voltage(J-V) hysteresis. Here, electron transport layers(ETLs) with gradual change in work function(WF) are successfully fabricated and employed as an ideal model to investigate the energy barriers, charge transfer and recombination kinetics at ETL/perovskite interface. The energy barrier for electron injection existing at ETL/perovskite is directly assessed by surface photovoltage microscopy, and the results demonstrate the tunable barriers have significant impact on the J-V hysteresis and performance of PSCs. By work function engineering of ETL, PSCs exhibit PCEs over 21% with negligible hysteresis. These results provide a critical understanding of the origin reason for hysteresis effect in planar PSCs, and clear reveal that the J-V hysteresis can be effectively suppressed by carefully tuning the interface features in PSCs. By extending this strategy to a modified formamidinium-cesium-rubidium(FA-Cs-Rb) perovskite system, the PCEs are further boosted to 24.18%. Moreover, 5 cm × 5 cm perovskite mini-modules are also fabricated with an impressive efficiency of 20.07%, demonstrating compatibility and effectiveness of our strategy on upscaled devices.

Charge-mediated voltage modulation of magnetism in Hf_(0.5)Zr_(0.5)O_(2)/Co multiferroic heterojunction

We construct the Hall-bar device with the size of several hundred nanometers based on the HZO/Co multiferroic heterojunction. A remarkable voltage-controlled magnetism is observed in the device that possesses both ferroelectric property and perpendicular magnetic anisotropy(PMA). The nucleation field and coercivity can be modulated by voltage pulse while saturation field keeps stable. The non-volatile and reversible voltage-controlled magnetism is ascribable to interfacial charges caused by ferroelectric polarization. Meanwhile, the effective anisotropy energy density(Ku) can also be controlled by voltage pulse, a decrease of 83% and increase of 28% in Kuare realized under-3-V and 3-V pulses,respectively. Because the energy barrier is directly proportional to Ku under a given volume, a decreased or enhanced energy barrier can be controlled by voltage pulse. Thus, it is an effective method to realize low-power and high-stability magneto-resistive random-access memory(MRAM).

Leaf Wettability Difference Among Tea Leaf Ages and Analysis Based on Microscopic Surface Features

The wettability of leaf surface,commonly represented by contact angle(CA),affects various physiological and physical processes.The present study aims to better understand the wettability of tea leaves and elucidate its influence on the energy barrier of the droplet condensation process.The CA values of different leaf ages(young,mature and old)of five famous tea cultivars(Maolu,longjing 43,Huangjinya,Zhongcha 108 and Anji Baicha)were measured via the sessile drop method,and the micro-morphology of two cultivars leaves(Maolu,Zhongcha 108)was investigated by a 3D super depth-of-field digital microscope.Specifically,two radically distinctive types of CA trends were observed,one was the decreased firstly and then increased slightly with the increase of leaf age,while the other stayed constant.The valley depth or maximum height(RZ)of Maolu leaf surface increased with the leaf age while the RZ of Zhongcha 108 leaf remained unchanged by comparing the microscopic features.The Maolu mature leaf CA decline attributed to the young leaf was hydrophilic(θ<90°),and it was considered that surface structures like folds and pits on old leaf played a crucial role in making CA increased.Small deviation in CA can lead to significant error in calculation of the contact angle function of energy barrier in phase change.It will have great significant for simulating and better understanding the formation of frost on tea leaves.

In Situ Reaction Fabrication of a Mixed-Ion/Electron-Conducting Skeleton Toward Stable Lithium Metal Anodes

Lithium metal batteries are emerging as a strong candidate in the future energy storage market due to its extremely high energy density.However,the uncontrollable lithium dendrites and volume change of lithium metal anodes severely hinder its application.In this work,the porous Cu skeleton modified with Cu_(6)Sn_(5)layer is prepared via dealloying brass foil following a facile electroless process.The porous Cu skeleton with large specific surface area and high electronic conductivity effectively reduces the local current density.The Cu_(6)Sn_(5)can react with lithium during the discharge process to form lithiophilic Li_(7)Sn_(2)in situ to promote Li-ions transport and reduce the nucleation energy barrier of lithium to guide the uniform lithium deposition.Therefore,more than 300 cycles at 1 mA cm^(−2)are achieved in the half-cell with an average Coulombic efficiency of 97.5%.The symmetric cell shows a superior cycle life of more than 1000 h at 1 mA cm^(−2)with a small average hysteresis voltage of 16 mV.When coupled with LiFePO_(4)cathode,the full cell also maintains excellent cycling and rate performance.

Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX (Rg = He, Ne, Ar, Kr; X = Cl, Br)

Eight species, HRgX （Rg = He, Ne, Ar, Kr; X = Cl, Br）, are predicted to have bending transition states at B3PW91/AUG-cc-PVTZ level, leading to 2-body decomposition pathway like H-Rg-X→Rg＋HX. The reaction path has been obtained with Intricate Reaction Coordinates （IRC） method on identical theoretical level. Additionally, the linear transition states of HArCl, HArBr, HKrCl and HKrBr were obtained at MP2/6-311 ＋＋G （2d, 2p） level, resulting in 3-body dissociation channel as H-Rg-X→H ＋ Rg＋ X.

Comparison of two thioxopeptide bond photoswitches in insect kinin

The photoisomerization abilities of secondary thioxopeptide bond(CS-NH) and thioxo prolyl bond(CS-N) incorporated into the C-terminal pentapeptide of insect kinin were compared.H-Phe-Phe-Ψ[CS-NH]-D-Ala-Trp-Gly-NH_2 and H-Phe-Tyr-Ψ[CS-N]- Pro-Trp-Gly-NH_2 were studied by UV-vis absorption.The isomerization energy barriers of the two segments,Ac-Phe-Ψ[CS-NH]- D-Ala-NH_2 and Ac-Tyr-Ψ[CS-N]-Pro-NH_2 picked from the two peptides,were calculated using ab initio method.The cis isomer of CS-N is more stable than th...

Analysis of meniscus beneath metastable droplets and wetting transition on micro/nano textured surfaces

Tile expressions of interface flee energy （IFE） of composite droplets with meniscal liquid-air interlhce in metastable state on nlicro/nano textured snrfaces were formulated. Then tile parameters to describe the meniscus were determined based on the principle of minimtun 1FE. Furthermore, the IFE barriers and the necessary and sufficient conditions of drop wetting transition fl＇om Cassie to Wenzel were analyzed and the corresponding criteria were lk^rmulated. The results show that the liquid-air interface below a composite droplet is fiat when the post pitches are relatively small, but in a shape of curved meniscus when the piteches are comparatively large and the curvature depends on structural parameters. The angle between meniscus and pillar wall is just equal to the supplementary angle of intrinsic contact angle of post material. The calculations also illustrate that Cassie droplets will transform to Wenzel state when post pitch is large enough or when drop volume is sufficiently small. The opposite transition from Wenzel to Cassie state, however, is unable to take place spontaneously because the energy barrier is always positive. Finally, the calculation results of this model are well consistent with tile experimental obserwttions in literatures for the wetting transition of droplets from Cassie to Wenzel state.

Hydrogen Diffusion in Aluminum Melts: An ab initio Molecular Dynamics Study

The diffusion process of hydrogen in aluminum melts was investigated by molecular dynamics simulation. The pair correlation function, first peak position, and coordination number was calculated and differences in the structural properties among Al-H, Cl-H, and Al-Cl pair were examined. The mechanism of chlorine on improving hydrogen diffusion was discussed. From an ab initio molecular dynamics calculations, the diffusivity of hydrogen in liquid aluminum as D（T）=（0.118×10-4 m2/s）exp（-0.316 eV/kT） is obtained, which is in good agreement with the experimental data. Correspondingly the diffusivity with presence of chlorine is promoted as D（T）=（0.09×10-4 m2/s）exp（-0.251 eV/kT）. It can be concluded that the diffusion of hydrogen in aluminum melts can be enhanced in the presence of chlorine.

Influence of Ga^+ ion irradiation on thermal relaxation of exchange bias field in exchange-coupled CoFe/IrMn bilayers

This paper reports that the CoFe/IrMn bilayers are deposited by magnetron sputtering on the surfaces of thermallyoxidized Si substrates. It investigates the thermal relaxations of both non-irradiated and Ca^＋ ion irradiated CoFe/IrMn bilayers by means of holding the bilayers in a negative saturation field. The results show that exchange bias field decreases with the increase of holding time period for both non-irradiated and Ca^＋ ion irradiated CoFe/IrMn bilayers. Exchange bias field is also found to be smaller upon irradiation at higher ion dose. This reduction of exchange bias field is attributed to the change of energy barrier induced by ion-radiation.

Theoretical Study of N_2O Adsorption and Decomposition on the InN (0001) Surface

The adsorption and decomposition of N2O on the InN （0001） surface have been explored employing density functional theory method. To study the most favorable N2O adsorption model, ten typical adsorption cases （four for the parallel style and six for the vertical style） were proposed. The calculated results indicate that the parallel models are energetically preferred over the vertical models. The parallelly adsorbed N2O prefers to be dissociated on the surface, the dissociated O atom is combined at the fcc site, and the N-N piece is desorbed from the surface and forms N2 molecules. The comparison of the density of states of InN （0001） surface before and after N2O adsorption is analyzed in detail. Through the searching for transition state of decomposition reaction, a very low energy barrier of 45.0 KJ/mol is derived.

Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced transition state of OH^- + CO_2 reaction in aqueous solution

The presence of a solvent interacting with a system brings about qualitative changes from the corresponding gas-phase reactions. A solvent can not only change the energetics along the reaction pathway, but also radically alter the reaction mechanism. Here, we investigated the water-induced transition state of the OH^-＋CO2→HCO3^- reaction using a multi-level quantum mechanics and molecular mechanics method with an explicit water model. The solvent energy contribution along the reaction pathway has a maximum value which induces the highest energy point on the potential of mean force. The charge transfer from OH^- to CO2 results in the breaking of the OH^- solvation shell and the forming of the CO2 solvation shell. The loss of hydrogen bonds in the OH^- solvation shell without being compensated by the formation of hydrogen bonds in the CO2 solvation shell induces the transition state in the aqueous solution. The calculated free energy reaction barrier at the CCSD（T）/MM level of theory, 11.8 kcal/mol, agrees very well with the experimental value, 12.1 kcal/mol.

Thermal relaxation of exchange bias field in an exchange coupled CoFe/IrMn bilayer

This paper reports that a CoFe/IrMn bilayer was deposited by high vacuum magnetron sputtering on silicon wafer substrate; the thermal relaxation of the CoFe/IrMn bilayer is investigated by means of holding the film in a negative saturation field at various temperatures. The exchange bias decreases with increasing period of time while holding the film in a negative saturation field at a given temperature. Increasing the temperature accelerates the decrease of exchange field. The results can be explained by the quantitative model of the nucleation and growth of antiferromagnetic domains suggested by Xi H Wet al. [2007 Phys. Rev. B 75 014434], and it is believed that two energy barriers exist in the investigated temperature range.

Transmembrane transport of multicomponent liposome-nanoparticles into giant vesicles

With the emergence and rapid development of nanotechnology,the nanoparticles hybridized with multicomponent lipids are more and more used in gene delivery.These vectors interact with the cell membrane before entering into the cell.Therefore,the nature of this interaction is important in investigating multicomponent liposome-nanoparticle(MLP)transport across the cell membrane.In this paper the transport of MLPs across the membranes of giant vesicles(GVs)in solvents is studied by using the self-consistent field theory(SCFT).Based on the analysis of the MLP permeating the GV membranes,a simple transport model is proposed.The effects of the difference in membrane morphology and the size of the nanoparticle on the endocytosis are discussed systematically.The role of energy barriers in quasi-equilibrium is also examined.The results indicate that the interaction between MLP and GV is a spontaneous process and the energy barrier needs overcoming to form metastable intermediates.The results provide theoretical reference for better understanding the transmembrane transport process of nanoparticles,and guidance for relevant experimental studies as well.

Dissociation of H2 on Mg-coated B12C6N6

The dissociation of H2 molecule is the first step for chemical storage of hydrogen, and the energy barrier of the dissociation is the key factor to determine the kinetics of the regeneration of the storage material. In this paper, we investigate the hydrogen adsorption and dissociation on Mg-coated B12C6N6. The B12C6N6 is an electron deficient fullerene, and Mg atoms can be strongly bound to this cage by donating their valance electrons to the virtual 2p orbitals of carbon in the cluster. The preferred binding sites for Mg atoms are the B2C2 tetragonal rings. The positive charge quantity on the Mg atom is 1.50 when a single Mg atom is coated on a B2C2 ring. The stable dissociation products are determined and the dissociation processes are traced. Strong orbital interaction between the hydrogen and the cluster occurs in the process of dissociation, and H2 molecule can be easily dissociated. We present four dissociation paths, and the lowest energy barrier is only 0.11 eV, which means that the dissociation can take place at ambient temperature.

Low-Energy Driven Ring-Opening Behavior of Benzocyclobutene Derivatives

It's urgent to develop benzocyclobutene(BCB)-based polymers with low curing temperature for temperature-sensitive applications such as liquid crystal displays(LCDs)and flexible electronics.Herein,the effect of substituents on the ring-opening behavior of BCB derivatives was investigated.The ring-opening activation energy barriers(ΔGA)of BCB derivatives with one or two substituents on the four-membered alkyl ring were systematically calculated using the B3LYP function.Both mono-and di-substituted BCBs adopted the conrotatory ring-opening process,obeying the Woodward-Hoffmann's Rules upon heating.The mono-/di-substituted BCBs exhibited 8.2%—69%lowerΔGA compared with BCB,attributed to the electronic effects of the substituents.Disubstituted BCBs with both electron-donating and electron-withdrawing groups,e.g.,1-NH_(2)-8-NO_(2)-BCB,demonstrated the lowestΔGA.In addition,BCB derivatives with amide/ester/acyloxy group modified on C1 position were synthesized as model molecules,and their ring-opening temperature can be decreased by 20℃ compared to the unsubstituted one,also consistent with our calculation results.This work combined theoretical calculation methods with experimental results to provide valuable insights into the design and synthesis of BCB derivatives and next-generation BCB functional packaging materials with low ring-opening temperature.

Electronic Theory of Thermodynamic Adhesion inMetal/Ceramic Systems

The thermodynamic adhesion between a metal and a ceramic crystal was believed to be the result of theelectron transfer from the metal into the cerainic crystal. From an electronic point of view, such an electrontransfer at the metal/ceramic interface may be represented by the tunnelling of the metal conduction electron into the ceramic bandgap. Theoretical analysis of the quantum tunnelling process at an intimate rnetal-semicon-ductor contact were performed . and the relationship between adhesion energies and Schottky barrier heights ofvarious metal/semiconductor or insulator interfaces was dcduced .