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First-principles molecular dynamics simulations, which can reveal the microscopic mechanisms and the macroscopic properties of molecules and condensed systems, have become a significant driving force in the development of physics. In the past decades, the ground state electronic properties of various materials can be accurately described using the first-principles method based on the Born-Oppenheimer approximation. However, in nonadiabatic processes, such as the ultrafast excited-state dynamics where laser interacts with molecules and condensed matters, the Born-Oppenheimer approximation evolving nuclear wave function on the ground state potential energy plane is no longer valid because of the nonnegligible nonadiabatic couplings between electrons and nuclei. In order to investigate the novel physical phenomena in nonadiabatic processes, many nonadiabatic molecular dynamics methods have been proposed, for instance, full quantum dynamics and mixed quantum-classical dynamics. When the nuclear quantum effects are trivial, the mixed quantum-classical dynamics is effective, which solves the time-dependent electron Schrodinger equation and describes the motion of the nuclei in the form of Newtonian mechanics. Two methods based on the mixed quantum-classical dynamics, the fewest-switches trajectory surface-hopping method (FSSH) and Ehrenfest dynamics, have accepted much attention since they could be easily implemented and combined with real-time time-dependent density functional theory (rt-TDDFT) for high-precision calculations. The combination of quantum and classical dynamics reduces the computational cost and allows the applications for real materials. At low temperatures, the nuclear quantum effects, including quantum tunneling and zero-point vibrations, cannot be ignored. Ring-polymer molecular dynamics (RPMD) based on the imaginary-time path integral is widely used to consider the nuclear quantum effects, which describes the quantum behavior of atomic nuclei by sampling a larger number of quantum configurations and paths. By combining RPMD and mixed quantum-classical nonadiabatic dynamics, one can describe quantum motions of nuclei and the excited electrons in quantum nonadiabatic dynamics simulations. Here, we summarize the recent progress of the rt-TDDFT methods based on numerical atomic orbital basis and plane- wave basis set, as well as highly efficient RP-TDAP method combining rt-TDDFT and RPMD towards a quantum description of electronic-nuclear dynamics. Finally, we show several representative applications employing these methods, including high harmonic generation modulated by two-color light, charge density wave dynamics, photocatalytic water decomposition as well as the quantum evolution of nuclear wave packets. These applications are in good agreement with experimental measurements, which demonstrates the reliability of these methods and their advantages in the corresponding research areas. These developments and applications are in a significant step from ground state methods to full quantum simulation of the coupled motion of electrons and nuclei, providing a new perspective for understanding and predicting the quantum interactions and dynamical behavior of condensed materials in the degree of atomic spatial scales and attosecond time scales.

Perovskite SrRuO3 is a unique 4d transition metal oxide with coexisting spin–orbit coupling (SOC) and electron–electron correlation. However, the intrinsic, non-reconstructed surface structure of SrRuO3 has not been reported so far. Here we report an atomic imaging of the non-reconstructed, SrO-terminated SrRuO3 surface by scanning tunneling microscopy/spectroscopy. Moreover, a Kondo resonant behavior is revealed in RuOx clusters located on top of the nonmagnetic SrO surface layer. The density functional theory calculations confirm that RuOx clusters possess localized 4d-electron-involved spin moments and hybridize with the conduction electrons in the metal host, resulting in the appearance of the Kondo resonance features around the Fermi level. Our work demonstrates that artificially-engineered transition metal oxides provide new opportunities to explore the Kondo physics in 4d multi-orbital systems.

Metal phosphides are stable and have excellent electrical characteristics, their high thermal conductivity has prevented them from being used as thermoelectric materials. In this paper, the thermoelectric transport properties of XLiP (X = Sr Ba) are investigated on the basis of first-principles calculations, Boltzmann transport equation and self-consistent phonon theory. In addition, we also consider the effect of quartic anharmonicity on the thermal transport properties and lattice dynamics of SrLiP and BaLiP. The strong anharmonicity of the two compounds make the lattice thermal conductivity decrease rapidly with the increase of temperature. At 300 K, the lattice thermal conductivity of SrLiP and BaLiP on the a(b)-axis is only 2.98 and 2.93 Wm−1K−1, respectively. Due to its excellent electron transport properties, it has greater conductivity in the a(b) axis. Finally, due to the energy pocket and anisotropy at the bottom of the conduction band, the n-type maximum ZT values of trapped SrLiP and BaLiP on the a(b) axis are 0.87 and 0.94 at 900 K, respectively. The high thermoelectric performance of both compounds encourages further studies on the thermoelectric properties of metal phosphides.

Under the background of the further development of electric power, this paper forecasts the spatial load of distribution network, and proposes a multi-stage spatial load forecasting method considering the demand side resources. Firstly, the load of distribution network is pretreated to improve the prediction function of the processing system, and the working efficiency of the whole system is enhanced to solve the maximum load value. Then, the different conditions of demand side resources are considered step by step to realize the fine analysis, confirm the saturation density value of load, understand the specific information of spatial load, master the predicted data status, and finally carry out the comprehensive prediction method research of spatial load to realize the prediction research of spatial load of distribution network. The experimental results show that the multi-stage spatial load forecasting method considering demand side resources has high accuracy and reliability, and its forecasting effect can improve the system forecasting performance to a certain extent, reduce unnecessary operation time, reduce energy and resource consumption, and promote the development of load forecasting research.

Water-solid interactions are crucial for many fundamental phenomena and technological processes. Here, we report a scanning tunneling microscopy study about the charge density wave (CDW) transition in 1T-TaS2 driven by a single water dipole layer. At low temperature, pristine 1T-TaS2 is a prototypical CDW compound with 13 × 13 charge order. After growing a highly ordered water adlayer, a new charge order with 3 × 3 periodicity emerges on water-covered 1T-TaS2. After water desorption, the entire 1T-TaS2 surface appears as localized 13 × 13 CDW domains that are separated by residual-water-cluster-pinned CDW domain walls. First-principles calculations show that the electric dipole moments in the water adlayer attract electrons to the top layer of 1T-TaS2, which shifts the phonon softening mode and induces the 13 × 13 to 3 × 3 charge order transition. Our results pave the way for creating new collective quantum states of matter with a molecular dipole layer.

Solvent effects are important for photovoltaic systems like dye-sensitized solar cells (DSCs) but remain largely unexplored, partly due to the complexity of explicitly including solvent molecules in atomistic simulations. To address these issues, we have systematically investigated the solvent effects in practical solar cells using ab initio excited state dynamics simulations. In this computational protocol and the extended model system, we considered giving a novel perspective on the excited state changes in response to solvation and finite temperature at the heterointerface of DSCs. By directly comparing the geometric stability of interface bonding, photoabsorption, interfacial electronic structure, and dynamics of vacuum and solvent systems, we obtain useful insights into how solvents influence the key factors that determine the efficiency of DSCs. Solvents significantly enhance the intensity of visible light absorption of chromophores (∼2 times) through two effects: (a) by inducing changes to the dye molecule structure due to intermolecular dye-solvent interactions, and (b) by the dielectric screening of the solvent. Furthermore, by adsorbing onto the TiO2 surface, solvent molecules adjust the interfacial band alignment to a favorable level and screen out the attraction force between injected electrons in the semiconductor substrate and holes left on the chromophore to a large extent, dramatically slowing down the recombination process (>8 times). Our findings provide a comprehensive picture of the explicit solvent effects on individual energy conversion steps in DSCs at the microscopic scale and lead to more accurate prediction of the performance of nanodevices in practical environments, contributing to the optimization of realistic renewable energy devices.

Finding viable superconducting materials is of interest to the physics community as the superconductors are the playground to manifest many appealing quantum phenomena. This work exemplifies an end-to-end materials discovery towards novel MgB2-like superconductors, starting from the data-driven compound screening all the way to the experimental materialization. In addition to the known superconducting compounds, CaB2 (Tc = 9.4 ~ 28.6 K), SrGa2 (Tc = 0.1 ~ 2.4 K), BaGa2 (Tc = 0.3 ~ 3.3 K), BaAu2 (Tc = 0.0 ~ 0.5 K), and LaCu2 (Tc = 0.1 ~ 2.2 K) are newly discovered, out of ~182,000 starting structures, to be the most promising superconducting compounds that share similar atomic structures with MgB2. Moreover, BaGa2 is experimentally synthesized and measured to confirm that the compound is a BCS superconductor with Tc = 0.36 K, in good agreement with our theoretical predictions. This work provides a "once and for all" study for the MgB2-like superconductors and showcases that it is feasible to discover new materials via a data-driven approach.

By analyzing the behaviors of water molecules at the solid-water-vapor contact line, we explore the molecular origin of large evaporation rates at the contact line and find new ways to increase the evaporation of the droplet. In contrast to previous models considering macroscopic surroundings and the geometry of the droplet, here we study the behaviors of water molecules by introducing cohesive energy which includes interactions of water molecules with both other water molecules in the droplet and atoms in the substrate. Molecules at the contact line bear the smallest evaporating energy barrier and therefore, possess the largest possibility to evaporate. Further analyses show that the evaporation rate of the droplet is enhanced through the large length of the contact line. These analyses are corroborated by experiments, where the evaporation rate of the droplet is enhanced up to 30% by incorporating hollow glass spheres in the droplet. Our theoretical and experimental efforts illustrate the underlying molecular mechanisms of large evaporation rates of a droplet, providing new avenues to accelerate droplet evaporation.

Dirac materials, which feature Dirac cones in the reciprocal space, have been one of the hottest topics in condensed matter physics in the past decade. To date, 2D and 3D Dirac Fermions have been extensively studied, while their 1D counterparts are rare. Recently, Si nanoribbons (SiNRs), which are composed of alternating pentagonal Si rings, have attracted intensive attention. However, the electronic structure and topological properties of SiNRs are still elusive. Here, by angle-resolved photoemission spectroscopy, scanning tunneling microscopy/spectroscopy measurements, first-principles calculations, and tight-binding model analysis, we demonstrate the existence of 1D Dirac Fermions in SiNRs. Our theoretical analysis shows that the Dirac cones derive from the armchairlike Si chain in the center of the nanoribbon and can be described by the Su-Schrieffer-Heeger model. These results establish SiNRs as a platform for studying the novel physical properties in 1D Dirac materials., 4 figures

Let X be a compact complex space in Fujiki's Class C. We show that the group Aut(X) of all biholomorphic automorphisms of X has the Jordan property: there is a (Jordan) constant J=J(X) such that any finite subgroup G≤Aut(X) has an abelian subgroup H≤G with the index [G:H]≤J. This extends the result of Prokhorov and Shramov for Moishezon threefolds.

The charge density wave (CDW) phase is a macroscopic quantum state with periodic charge density modulation accompanied by periodic lattice distortion in low-dimensional metals. External fields, such as an electric field and optical excitation, can trigger the transitions among different CDW states, leaving an under-explored mechanism and attracting great interest toward optoelectronic applications. Here, we explore a photoinduced phase transition in 1T-TaS

The two-dimensional honeycomb lattice is an important system for investigating exotic quantum physics. Boron, the neighboring element of carbon, may form a flat monolayer honeycomb lattice, namely the honeycomb-borophene ($h$-B), on the surface of specific materials. In this work, we evaluate the potential of eight fcc metal materials, including fcc Ge, Nb, Ta, Ag, Ti, W, Al, and Mo, as the possible substrate for epitaxial $h$-B growth through the first-principles calculations. We find that Al(111) is one of the good candidates, while other fcc(111) surfaces of Nb, Ta, Ti, W, and Mo are also very likely to serve as viable substrates to support the $h$-B growth, since their film-substrate binding energies are even larger than that on Al(111). It has been identified that there is a strong charge accumulation effect between $h$-B and the metal substrate to stabilize the plane $h$-B. Combining the analysis from the thermodynamical and the electronic aspects, it is likely that the fcc phase of the Ta and W, other than Al, can serve as the best substrates for $h$-B growth, owing to their large adhesive energy (${E}_{ad}$) and strong charge-transferring effect between $h$-B and substrate. However, it is nearly impossible to obtain a freestanding $h$-B for the same reason.

To investigate the possible molecular mechanism of total glycosides of Chishao (Radix Paeoniae Rubra) (TG-RPR) on proliferation and apoptosis of hepatocellular carcinoma cells.The proliferation of TG-RPR on HepG2 cells was detected using the 3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay. The apoptosis of HepG2 cells was measured by annexin V-FITC/double staining. The phosphatase and tensin homolog deleted on chromosome ten (PTEN) / phosphatidylinositol 3-kinase (PI3K) / protein kinase B (Akt) signaling pathway was evaluated by Western Blot and reverse transcription-polymerase chain reaction (RT-PCR).TG-RPR can up-regulation the expression of pro-apoptotic factors such as PTEN and BCL2-Associated X (Bax), down-regulation the expression of anti-apoptotic factors including B-cell lymphoma-2 (Bcl-2), PI3K, and Akt.TG-RPR significantly inhibits the proliferation of HepG2 cells in a dose-dependent manner and promotes apoptosis. These results demonstrated TG-RPR has significant inhibitory effect on HepG2 cells. These results identify a critical role of TG-RPR in proliferation and apoptosis of HepG2 cells via modulating PTEN/PI3K/Akt signaling pathway. TG-RPR may offer a promise as a potential pharmaceutical therapy for hepatocellular carcinoma.

Understanding hot carrier dynamics between plasmonic nanomaterials and its adsorbate is of great importance for plasmon‐enhanced photoelectronic processes such as photocatalysis, optical sensing and spectroscopic analysis. However, it is often challenging to identify specific dominant mechanisms for a given process because of the complex pathways and ultrafast interactive dynamics of the photoelectrons. Here, using CO2 reduction as an example, the underlying mechanisms of plasmon‐driven catalysis at the single‐molecule level using time‐dependent density functional theory calculations is clearly probed. The CO2 molecule adsorbed on two typical nanoclusters, Ag20 and Ag147, is photoreduced by optically excited plasmon, accompanied by the excitation of asymmetric stretching and bending modes of CO2. A nonlinear relationship has been identified between laser intensity and reaction rate, demonstrating a synergic interplay and transition from indirect hot‐electron transfer to direct charge transfer, enacted by strong localized surface plasmons. These findings offer new insights for CO2 photoreduction and for the design of effective pathways toward highly efficient plasmon‐mediated photocatalysis., Upon illumination, hot electrons generated by the plasmon decay around the silver clusters transfer into the molecular orbitals of CO2, resulting in activation of the asymmetrical stretching and bending mode of CO2 and leading to its final splitting. Cooperative interaction and transition from indirect hot‐electron transfer to direct charge transfer cause the nonlinear relationship between laser intensity and reaction rate.

Perovskite SrRuO

An internal meshing gear pair that includes double contact points is proposed by the authors. For further performance evaluation and engineering application, special machining cutters for generating tooth surfaces are studied in this paper. General formulas and mathematical models of tooth surfaces of the hobbing cutter for the pinion are derived based on the actual tooth profile. Solid models of the three-dimensional hobbing cutter are established and calculation formulas of deviation conditions between the ideal tooth surface and the generated tooth surface are deduced. Deviation analysis considering the parameters of helical angle and pitch circle radius is discussed. Numerical simulations of the hobbing process are also carried out. While for the internal gear, tooth profile of skiving cutter is designed and forming formulas of tooth surfaces of the skiving cutter are derived. Solid models of the three-dimensional cutter are established, and the deviation calculation method of tooth surfaces is also provided. The research results lay the essential theoretical foundations and engineering analysis for practical applications of the new internal gears.

Release of nanoceria (nCeO2) into the environment has caused much concern about its potential toxicity, which still remains poorly understood for soil microorganisms. In this study, nanoceria and cerium (III) nitrate at different doses (10, 100 and 500 mg/kg) were applied to bok choy (Brassica rapa subsp. chinensis), grown in potting soil, to investigate the responses of soil bacterial communities to nanoceria (NC) and ionic cerium (IC) applications. The results showed that bacterial richness was slightly increased in all cerium treatments relative to the negative control without cerium amendment (CK), but a significant increase was only found in IC500. The patterns of bacterial community composition, predicted functions and phenotypes of all NC treatments were significantly differentiated from IC and CK treatments, which was correlated with the contents of cerium, available potassium and phosphorus in soil. The co-occurrence network of bacterial taxa was more complex after exposure to ionic cerium than to nanoceria. The keystone taxa of the two networks were entirely different. Predicted functions analysis found that anaerobic and Gram-negative bacteria were enriched under nanoceria exposure. Our study implies that Proteobacteria and nitrifying bacteria were significantly enriched after exposure to nanoceria and could be potential biomarkers of soil environmental perturbation from nanoceria exposure.

Carrier induced defect creation at the semiconductor-oxide interface has been known as the origin of electronic device degradation for a long time, but how exactly the interface lattice can be damaged by carriers (especially low-energy ones) remains unclear. Here we carry out real-time time-dependent density functional theory simulations on concrete $\mathrm{Si}/\mathrm{Si}{\mathrm{O}}_{2}$ interfaces to study the interaction between excited electrons and interface bonds. We show that the normal interface Si-H bonds are generally resistant to electrons due to the delocalized nature and high energy level of the Si-H antibonding states, and due to the high-energy barrier to break the Si-H bond. However, if an additional hydrogen atom exists by attaching to a nearby oxygen atom (forming a ``Si-H\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}H-O'' complex), the Si-H bond will be greatly weakened, including the reduction of energy barrier for bond breaking, and the lowering of the antibonding state energy level which favors electron injection. Together with the multiple vibrational excitation process, the corresponding Si-H bond can be broken much more easily. Thus we propose that the Si-H\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}H-O complex will be the center for defect creation and device degradation. We also explain why such a center might be relatively easy to form during the hydrogen annealing process.

Controlling the magnetic anisotropy in magnetic oxides is critical for the development of oxide spintronics. Here we report on the finding of an emergent interfacial magnetism, with unique perpendicular magnetic anisotropy (PMA), at the interface of a half-doped manganite ${\mathrm{La}}_{1/2}{\mathrm{Sr}}_{1/2}\mathrm{Mn}{\mathrm{O}}_{3}$ film on $\mathrm{LaAl}{\mathrm{O}}_{3}$ substrate, through combined electron spin resonance measurements and density functional theory calculations. The interfacial magnetism can be explained by the $3{d}_{3{z}^{2}\ensuremath{-}{r}^{2}}$ orbital-mediated ferromagnetic exchange interaction between Mn ions near the interface, which is enhanced by the compressive strain from the substrate. Our results provide a useful PMA system for possible spintronic applications, as well as atomistic-level insight to the magnetic anisotropy in strained manganite oxide interfaces.

This study numerically investigates the effect of spray-wall interactions on thermoacoustic instability prediction. The large-eddy simulations (LES)-based flame transfer function (FTF) and the convective time delay methods are used by combining the Helmholtz acoustic solver to predict a single spray flame under the so-called slip and film spray-wall conditions. It is found that considering more realistic film liquid and a wall surface interaction model achieves a more accurate phase lag in both of the time lag evaluations compared to the experimental results. Additionally, the results show that a new time delay exists between the liquid film fluctuation and the unsteady heat release, which explains the larger phase value in the film spray-wall condition than in the slip condition. Moreover, the prediction capability of the FTF framework and the convective time delay methodology in the linear regime is also presented. In general, the instability frequency differences predicted using the FTF framework under the film condition are less than 10 Hz compared with the experimental data. However, an underestimation of the numerical gain value leads to requiring a change in the forcing position and an improvement in the numerical models. Due to the ambiguous definition of the gain value in the convective time delay method, this approach leads to arbitrary and uncertain thermoacoustic instability predictions.

Spatially indirect excitons with displaced wavefunctions of electrons and holes play a pivotal role in a large portfolio of fascinating physical phenomena and emerging optoelectronic applications, such as valleytronics, exciton spin Hall effect, excitonic integrated circuit and high-temperature superfluidity. Here, we uncover three types of spatially indirect excitons (including their phonon replicas) and their quantum-confined Stark effects in hexagonal boron nitride encapsulated bilayer WSe2, by performing electric field-tunable photoluminescence measurements. Because of different out-of-plane electric dipole moments, the energy order between the three types of spatially indirect excitons can be switched by a vertical electric field. Remarkably, we demonstrate, assisted by first-principles calculations, that the observed spatially indirect excitons in bilayer WSe2 are also momentum-indirect, involving electrons and holes from Q and K/{\Gamma} valleys in the Brillouin zone, respectively. This is in contrast to the previously reported spatially indirect excitons with electrons and holes localized in the same valley. Furthermore, we find that the spatially indirect intervalley excitons in bilayer WSe2 can exhibit considerable, doping-sensitive circular polarization. The spatially indirect excitons with momentum-dark nature and highly tunable circular polarization open new avenues for exotic valley physics and technological innovations in photonics and optoelectronics., Comment: 14 pages, 4 figures

The topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely hindered by the lack of materials realization. Here, by screening materials from a first-principles materials database, we identify a group of two-dimensional materials with TFBs near the Fermi level, covering some simple line-graph and generalized line-graph FB lattice models. These include the kagome sublattice of O in $\mathrm{Ti}{\mathrm{O}}_{2}$ yielding a spin-unpolarized TFB, and that of V in ferromagnetic ${\mathrm{V}}_{3}{\mathrm{F}}_{8}$ yielding a spin-polarized TFB. The monolayer ${\mathrm{Nb}}_{3}\mathrm{Te}{\mathrm{Cl}}_{7}$ and its counterparts from element substitution are found to be breathing-kagome-lattice crystals. The family of monolayer $\mathrm{II}{\mathrm{I}}_{2}\mathrm{V}{\mathrm{I}}_{3}$ compounds exhibit a TFB representing the coloring-triangle lattice model. $\mathrm{Re}{\mathrm{F}}_{3}$, $\mathrm{Mn}{\mathrm{F}}_{3}$, and $\mathrm{Mn}{\mathrm{Br}}_{3}$ are all predicted to be diatomic-kagome-lattice crystals, with TFB transitions induced by atomic substitution. Finally, $\mathrm{Hg}{\mathrm{F}}_{2}$, $\mathrm{Cd}{\mathrm{F}}_{2}$, and $\mathrm{Zn}{\mathrm{F}}_{2}$ are discovered to host dual TFBs in the diamond-octagon lattice. Our findings pave the way to further experimental exploration of eluding FB materials and properties.

The temporal characters of laser-driven phase transition from 2H to 1T^{'} has been investigated in the prototype MoTe_{2} monolayer. This process is found to be induced by fundamental electron-phonon interactions, with an unexpected phonon excitation and coupling pathway closely related to the nonequilibrium relaxation of photoexcited electrons. The order-to-order phase transformation is dissected into three substages, involving energy and momentum scattering processes from optical (A_{1}^{'} and E^{'}) to acoustic phonon modes [LA(M)] in subpicosecond timescale. An intermediate metallic state along the nonadiabatic transition pathway is also identified. These results have profound implications on nonequilibrium phase engineering strategies.

In order to search for optimal one-dimensional (1D) superconductors with a high transition temperature (Tc), we performed high-throughput computation on the phonon dispersion, electron-phonon coupling (EPC), and superconducting properties of (5,0), (3,3), and element-doped (3,3) carbon nanotubes (CNTs) based on first-principles calculations. We find that the CNT (5,0) is superconductive with Tc of 7.9 K, while the (3,3) CNT has no superconductivity. However, by high-throughput screening of about 50 elements in the periodic table, we identified that 14 elemental dopants can make the (3,3) CNT dynamically stable and superconducting. The high Tc ≈ 28 K suggests that the Si-doped (3,3) CNT is an excellent one-dimensional (1D) superconductor. In addition, the Al-, In-, and La-doped (3,3) CNTs are also great 1D superconductor candidates with a Tc of about 18, 17, and 29 K, respectively. These results may inspire the synthesis and discovery of optimal high-Tc 1D superconductors experimentally.

In most plants, sucrose, a major storage sugar, is transported into sink organs to support their growth. This key physiological process is dependent on the function of sucrose transporters. Sucrose export from source tissues is predominantly controlled through the activity of SUCROSE TRANSPORTER 2 (SUC2), required for the loading of sucrose into the phloem of Arabidopsis plants. However, how SUC2 activity is controlled to support root growth remains unclear. Glucose is perceived via the function of HEXOKINASE 1 (HXK1), the only known nuclear glucose sensor. HXK1 negatively regulates the stability of ETHYLENE-INSENSITIVE3 (EIN3), a key ethylene/glucose interaction component. Here we show that HXK1 functions upstream of EIN3 in the regulation of root sink growth mediated by glucose signaling. Furthermore, the transcription factor EIN3 directly inhibits SUC2 activity by binding to the SUC2 promoter, regulating glucose signaling linked to root sink growth. We demonstrate that these molecular components form a HXK1-EIN3-SUC2 module integral to the control of root sink growth. Also, we demonstrate that with increasing age, the HXK1-EIN3-SUC2 module promotes sucrose phloem loading in source tissues thereby elevating sucrose levels in sink roots. As a result, glucose signaling mediated-sink root growth is facilitated. Our findings thus establish a direct molecular link between the HXK1-EIN3-SUC2 module, the source-to sink transport of sucrose and root growth.

Colitis-associated cancer (CAC) is the colorectal cancer (CRC) subtype that is difficult to treat, and shows high mortality. The consumption of flavonoid-rich fructus aurantii extracts (FAE) has been associated with multiple beneficial effects including anti-inflammatory and anti-cancer properties, but the potential effects on the colitis-associated carcinogenesis have not been thoroughly investigated. Recent clinical data show that, as yet, few agents clearly inhibited CRC development in long-standing inflammatory bowel diseases. Here, we identified that FAE showed significant efficiency to inhibit HT-29 cell proliferation. The potential of FAE in vivo was further evaluated in an AOM/DSS-induced CAC mouse model. Intriguingly, FAE diminished the number of polyps in mice. Furthermore, FAE inhibited CAC by regulating the gene expression of Notch/ NF-κB/IL-1 signaling pathways. Collectively, these results were indicative of FAE has great potential in CAC prevention and treatment.

Manipulating crystal structure and the corresponding electronic properties in quantum materials provides opportunities for the exploration of exotic physics and practical applications. Here, by ultrafast electron diffraction, structure factor calculation and TDDFT-MD simulations, we report the photoinduced concurrent intralayer and interlayer structural transitions in the Td and 1T' phase of XTe2 (X=Mo, W). Concomitant with the interlayer structural transition by shear displacement, the ultrafast suppression of the intralayer Peierls distortion within 0.3 ps is demonstrated and attributed to Mo-Mo (W-W) bond stretching. We discuss the modification of multiple quantum electronic states associated with the intralayer and interlayer structural transitions, such as the topological band inversion and the higher-order topological state. The twin structure and the stacking fault in XTe2 are identified by the ultrafast structural response. Our work elucidates the pathway of the photoinduced intralayer and interlayer structural transitions in atomic and femtosecond spatiotemporal scale. Moreover, the concurrent intralayer and interlayer structural transitions reveals the traversal of all double-well potential energy surfaces (DWPES) by laser excitation in material system, which may be an intrinsic mechanism in the field of photoexcitation-driven symmetry engineering, beyond the single DWPES transition model and the order-disorder transition model.

Van der Waals heterostructures composed of two-dimensional materials offer an unprecedented control over their properties and have attracted tremendous research interest in various optoelectronic applications. Here, we study the photoinduced charge transfer in graphene/WS

To improve load capacity and transmission characteristics of crossed-axis helical gear drive, a generation approach of the gear pair with small-angle based on the curve contact element is proposed. Contact principle based on spatial curve meshing relationships is introduced and geometric models of tooth profiles are developed according to a pair of mated conjugate curves. Furthermore, a mathematical model of crossed-axis helical gear drive with small-angle is established. Numerical examples are illustrated for this research using the 10° shaft angle, and the computerized simulation is also developed based on the solid models. According to gear geometry and finite element method, general characteristics including undercutting conditions, sliding ratios and contact stress for tooth profiles are analyzed. Comparisons with crossed-axis involute gears are also carried out. Finally, the gear prototype is processed using the gear milling method and a basic performance test is conducted. Analysis results show that the new gear pair has well contact characteristics. Further studies on the dynamic analysis and precision manufacturing method will be carried out.

Publisher Copyright: © 2021 Chinese Physical Society and IOP Publishing Ltd. Transition metal dichalcogenides (TMDs), being valley selectively, are an ideal system hosting excitons. Stacking TMDs together to form heterostructure offers an exciting platform to engineer new optical and electronic properties in solid-state systems. However, due to the limited accuracy and repetitiveness of sample preparation, the effects of interlayer coupling on the electronic and excitonic properties have not been systematically investigated. In this report, we study the photoluminescence spectra of bilayer-bilayer MoS2/WS2 heterostructure with a type II band alignment. We demonstrate that thermal annealing can increase interlayer coupling in the van der Waals heterostructures, and after thermally induced band hybridization such heterostructure behaves more like an artificial new solid, rather than just the combination of two individual TMD components. We also carry out experimental and theoretical studies of the electric controllable direct and indirect infrared interlayer excitons in such system. Ourstudy reveals the impact of interlayer coupling on interlayer excitons and will shed light on the understanding and engineering of layer-controlled spin-valley configuration in twisted van der Waals heterostructures.