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.

Interfacial coordination bonds accelerate charge separation for unprecedented hydrogen evolution over S-scheme heterojunction

Inspired by natural photosynthesis,fabricating high-performance S-scheme heterojunction is regarded as a successful tactic to address energy and environmental issues.Herein,NH_(2)-MIL-125(Ti)/Zn_(0.5)Cd_(0.5)S/NiS(NMT/ZCS/NiS)S-scheme heterojunction with interfacial coordination bonds is successfully synthesized through in-situ solvothermal strategy.Notably,the optimal NMT/ZCS/NiS S-scheme heterojunction exhibits comparable photocatalytic H_(2)evolution(PHE)rate of about 14876.7μmol h^(−1)g^(−1)with apparent quantum yield of 24.2%at 420 nm,which is significantly higher than that of recently reported MOFs-based photocatalysts.The interfacial coordination bonds(Zn–N,Cd–N,and Ni–N bonds)accelerate the separation and transfer of photogenerated charges,and the NiS as cocatalyst can provide more catalytically active sites,which synergistically improve the photocatalytic performance.Moreover,theoretical calculation results display that the construction of NMT/ZCS/NiS S-scheme heterojunction also optimize the binding energy of active site-adsorbed hydrogen atoms to enable fast adsorption and desorption.Photoassisted Kelvin probe force microscopy,in-situ irradiation X-ray photoelectron spectroscopy,femtosecond transient absorption spectroscopy,and theoretical calculations provide sufficient evidence of the S-scheme charge migration mechanism.This work offers unique viewpoints for simultaneously accelerating the charge dynamics and optimizing the binding strength between the active sites and hydrogen adsorbates over S-scheme heterojunction.

Self-diffusion Coefficient Model Based on Activation Energy and Free Volume

A new model for self-diffusion coefficients was proposed based oil both the concepts of molecular free volume and activation energy. The unknown parameters of this model were clearly defined and compared with the Chapman-Enskog model. At the same time a new method for calculating activation energy was devised and applied to the new model. In addition, the free volume was defined by implementing the generic van der Waals equation of state, the radial distribution function of which was obtained by using the Morsali- Goharshadi empirical formula. Under the same conditions, the new model was better than the original free volume model.

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.

Effects of a flexible net barrier on the dynamic behaviours and interception of debris flows in mountainous areas

Flexible net barriers are a new type of effective mitigation measure against debris flows in valleys and can affect the kinematic energy and mass of debris flows. Here, ten flume tests were performed to study the dynamic behaviours of debris flows with differences in volumes, concentrations(solid volume fraction), and travel distances after interception by a uniform flexible net barrier. A high-speed camera was used to monitor the whole test process, and their dynamic behaviours were recorded. A preliminary computational framework on energy conversion is proposed according to the deposition mechanisms and outflow of debris flow under the effects of the flexible net barrier. The experimental results show that the dynamic interaction process between a debris flow and the flexible net barrier can be divided into two stages:(a) the two-phase impact of the leading edge of the debris flow with the net and(b) collision and friction between the body of the debris flow and intercepted debris material. The approach velocity of a debris flow decreases sharply(a maximum of 63%) after the interception by the net barrier, and the mass ratio of the debris material being intercepted and the kinetic energy ratio of the debris material being absorbed by the net barrier are close due to the limited interception efficiency of the flexible net barrier, which is believed to be related to the flexibility. The energy ratio of outflow is relative small despite the large permeability of the flexible net barrier.

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.

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.

Engineering a high-barrier d-f single-molecule magnet centered with hexagonal bipyramidal Dy(Ⅲ)unit

In the pursuit of high-performance single-molecule magnets(SMMs),incorporating intramolecular magnetic coupling emerges as a pivotal strategy.Among these,d-f SMMs have garnered significant attention due to their remarkable versatility,which lies in their ability to tune coordination environments and facilely substitute metal centers.However,achieving performance-centric d-f SMMs through the synergistic interplay between highly anisotropic f ions and d-f magnetic interactions remains a formidable challenge.While mononuclear hexagonal bipyramidal(D_(6h))Dy^(Ⅲ)SMMs have been successfully isolated,the exploration of d-f SMMs featuring D_(6h)-lanthanide metal centers remains uncharted territory.In this study,we employed planar bipodal ligands in conjunction with“staple-like”axial phenoxide ligands to synthesize the first hexagonal bipyramidal d-f SMM.Remarkably,this compound exhibits alternating-current magnetic susceptibilities peaking up to 68 K with an energy barrier surpassing 1,200 K,thus establishing a new benchmark within the heterometallic d-f SMM landscape inclusive of complexes with diamagnetic d metals and paramagnetic f ions.Notably,the ferromagnetic interaction at the d-f sites engenders oscillating relaxation times contingent on the magnetic field—a characteristic distinct from mononuclear SMMs.These findings shed light on a deliberate design approach for d-f SMMs,emphasizing the cooperative utilization of high-barrier lanthanide modules alongside d ions through magnetic interactions.This synergy significantly enhances and diversifies the magnetic dynamics of these intriguing molecular systems.

Unveiling the shadows: a qualitative exploration of barriers to rooftop solar photovoltaic adoption in residential sectors

In the face of global climate change,the urgent shift towards renewable energy sources such as solar power is vital for reducing greenhouse gas emissions and fostering a sustainable future,presenting a universal challenge and opportunity for energy policy worldwide.India’s adoption of rooftop solar photovoltaic is pivotal due to its vast solar potential,which aligns with national goals to increase renewable energy capacity,reduce carbon emissions,and achieve energy security.Kerala’s geographical location offers abundant solar potential,making it a prime candidate for the adoption of rooftop solar photovoltaic systems.Coupled with the state’s strong commitment to renewable energy initiatives such as the ambitious“SOURA”(solar subsidy program by the Kerala State Electricity Board)project and various incentives for solar adoption,Kerala stands at the forefront of India’s transition towards sustainable energy solutions.Understanding the barriers to rooftop solar photovoltaic adoption in Kerala is crucial for tailoring ef-fective policies and strategies that address specific hindrances from economic constraints to informational gaps.This study employs a qualitative research method to identify the barriers to rooftop solar photovoltaic adoption among households in Kerala.Through face-to-face interviews with a purposively selected sample of 52 households,the research aims to gain in-depth insights into the multifaceted challenges hindering the widespread adoption of solar energy in residential settings.The findings reveal several key barriers:financial barriers,informational barriers,technical barriers,regulatory barriers,social barriers,and psychological barriers.Sentiment analysis indicates that while there is a predominantly positive attitude towards solar photovoltaic adoption,there are sig-nificant concerns that still need to be addressed.Addressing these barriers with targeted policy interventions and public awareness campaigns could significantly enhance the adoption of rooftop solar photovoltaic systems in Kerala.

Effect of Interaction upon Translocation of Confined Polymer Chain Through Nanopore

The effect of the interaction between nanopore and chain monomer on the translocation of a single polymer chain confined in a finite size square through an interacting nanopore to a large space has been studied by two-dimensional bond fluctuation model with Monte Carlo simulation. Results indicate that the free energy barrier before the successful translocation of the chain depends linearly on the chain length as well as the nanopore length for different pore-polymer interaction, and the attractive interaction reduces the free energy barrier, leading to the reduction of the average trapping time.

Experimental and Theoretical Study of Deprotonation of DNA Adenine Cation Radical

Among all the DNA components, extremely redox-active guanine （G） and adenine （A） bases are subject to facile loss of an electron and form cation radicals （G＋＂ and A＋＇） when exposed to irradiation or radical oxidants. The subsequent deprotonation of G＋＇ and A＋＇ can invoke DNA damage or interrupt hole transfer in DNA. However, compared with intensive reports for G＋, studies on the deprotonation of A＋ are still limited at present. Herein, we investigate the deprotonation behavior of A＋. by time-resolved laser flash photolysis. The deprotonation product of A（N6-H）＇ is observed and the deprotonation rate constant, （2.0±0.1）×10 7 s-1, is obtained at room temperature. Further, the deprotonation rate con- stants of A＋. are measured at temperatures varying from 280 K to 300 K, from which the activation energy for the N6-H deprotonation is determined to be （17.1±1.0） kJ/mol by Arrhenius equation. In addition, by incorporating the aqueous solvent effect, we perform density functional theory calculations for A＋ deprotonation in free base and in duplex DNA. Together with experimental results, the deprotonation mechanisms of A＋ in free base and in duplex DNA are revealed, which are of fundamental importance for understanding the oxidative DNA damage and designing DNA-based electrochemical devices.

Rapid synthesis of Pd single‐atom/cluster as highly active catalysts for Suzuki coupling reactions

Palladium(Pd)‐based catalysts are essential to drive high‐performance Suzuki coupling reactions,which are powerful tools for the synthesis of functional organic compounds.Herein,we developed a solution‐rapid‐annealing process to stabilize nitrogen‐mesoporous carbon supported Pd single‐atom/cluster(Pd/NMC)material,which provided a catalyst with superior performance for Suzuki coupling reactions.In comparison with commercial palladium/carbon(Pd/C)catalysts,the Pd/NMC catalyst exhibited significantly boosted activity(100%selectivity and 95%yield)and excellent stability(almost no decay in activity after 10 reuse cycles)for the Suzuki coupling reactions of chlorobenzenes,together with superior yield and excellent selectivity in the fields of the board scope of the reactants.Moreover,our newly developed rapid annealing process of precursor solutions is applied as a generalized method to stabilize metal clusters(e.g.Pd,Pt,Ru),opening new possibilities in the construction of efficient highly dispersed metal atom and sub‐nanometer cluster catalysts with high 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.

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.