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Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N 2 AMD (Neural-Network Non-Adiabatic Molecular Dynamics), which employs an E(3)-equivariant deep neural Hamiltonian to boost the accuracy and efficiency of NAMD simulations. Distinct from conventional machine learning methods that predict key quantities in NAMD, N 2 AMD computes these quantities directly with a deep neural Hamiltonian, ensuring excellent accuracy, efficiency, and consistency. N 2 AMD not only achieves impressive efficiency in performing NAMD simulations at the hybrid functional level within the framework of the classical path approximation (CPA), but also demonstrates great potential in predicting non-adiabatic coupling vectors and suggests a method to go beyond CPA. Furthermore, N 2 AMD demonstrates excellent generalizability and enables seamless integration with advanced NAMD techniques and infrastructures. Taking several extensively investigated semiconductors as the prototypical system, we successfully simulate carrier recombination in both pristine and defective systems at large scales where conventional NAMD often significantly underestimates or even qualitatively incorrectly predicts lifetimes. This framework offers a reliable and efficient approach for conducting accurate NAMD simulations across various condensed materials. Accurate nonadiabatic molecular dynamics (NAMD) is crucial for studying excited-state dynamics in solids but is computationally expensive. Here, authors use machine learning to enhance the efficiency and accuracy of NAMD simulations in solids.

The rapid detection and localisation of pipe burst incidents in water pipe systems are crucial for timely repair, minimisation of leakage, and assurance of water supply security. However, previous researches have insufficiently emphasised the identification of pressure characteristics during pipe burst, failing to accurate detection and localisation of pipe burst. To address this problem, an experimental system was designed to elucidate the complete dynamic process of pipe burst pressure fluctuations. Specifically, the continuous transition from steady state to transient state and back to steady state in the hydraulic state of the system after a pipe burst event, was observed both in time and space dimensions. The effects of initial pressure and flow rate at steady state, location and size of pipe burst on pressure characteristics were carefully investigated. Subsequently, a pipe burst model considering unsteady friction effect was developed and validated through experiments. Based on the above study, analytical solution regarding pressure drop during burst events and steady-state pressure at the burst point after burst events were derived to quantify the influence laws of different parameters and validated by the pipe burst model. The obtained results are characterised by the dominance analysis so as to explore the importance ranking of different factors to the pressure drop and steady-state burst pressure in the pipeline system. The analysis solution of pressure drop indicates the following ranking of factors from high to low is: pipe/burst area ratio, initial steady-state pressure at the burst point, wave speed; while the ranking of influencing factors for steady-state burst pressure from high to low is: the boundary pressures, the location of the pipe burst, the initial steady state flow rate, and the burst outflow coefficient. The research findings can provide theoretical and practical guidance for the rapid diagnosis and quantitative analysis of burst pipes.

We performed U–Pb dating of detrital zircons and conducted petrological and whole-rock geochemical analyses to assess the provenance of the Upper Triassic – Lower Jurassic clastic rocks in the southeastern margin of the South China Block. Detrital zircon U–Pb ages are mainly classified into age groups of 2000–1700, 900–700, 490–390 and 280–210 Ma, consistent with derivation from the Jiangnan orogenic belt, Nanling Belt, as well as Wuyi and Yunkai domains. Lower Jurassic samples yield a special main age population of 200–190 Ma, and these detrital zircon grains have low Th/U and Nb/Hf ratios and high Th/Nb and Hf/Th ratios, showing they are derived from a continental magmatic arc. However, the cross-correlation and likeness coefficients of kernel density estimates of Upper Triassic and Lower Jurassic sandstones are 0.8608 and 0.8403, indicating that their populations are highly similar. Since the tectonic setting is the key factor in controlling the relationship between source and sink, the stable supply of identical provenance suggests that the tectonic setting did not significantly change during Late Triassic – Early Jurassic time. Sandstone petrography, regional facies distribution and the detrital zircon age patterns all reflect a consistent tectonic setting for the South China Block during Late Triassic – Early Jurassic time. The Palaeo-Pacific subduction therefore did not control the tectonic evolution of the South China Block until after the Early Jurassic Epoch.

Charge transfer in type-II heterostructures plays important roles in determining device performance for photovoltaic and photocatalytic applications. However, current theoretical studies of charge transfer process don't consider the effects of operating conditions such as illuminations and yield systemically larger interlayer transfer time of hot electrons in MoS2/WS2 compared to experimental results. Here in this work, we propose a general picture that, illumination can induce interfacial dipoles in type-II heterostructures, which can accelerate hot carrier transfer by reducing the energy difference between the electronic states in separate materials and enhancing the nonadiabatic couplings. Using the first-principles calculations and the ab-initio nonadiabatic molecular dynamics, we demonstrate this picture using MoS2/WS2 as a prototype. The calculated characteristic time for the interlayer transfer (60 fs) and the overall relaxation (700 fs) processes of hot electrons is in good agreement with the experiments. We further find that illumination mainly affects the ultrafast interlayer transfer process but has little effects on the relatively slow intralayer relaxation process. Therefore, the overall relaxation process of hot electrons has a saturated time with increased illumination strengths. The illumination-accelerated charge transfer is expected to universally exist in type-II heterostructures.

Fe3O4@SiO2 core–shell composite nanoparticles were successfully prepared by a one-pot process. Tetraethyl-orthosilicate was used as a surfactant to synthesize Fe3O4@SiO2 core–shell structures from prepared Fe3O4 nanoparticles. The properties of the Fe3O4 and Fe3O4@SiO2 composite nanoparticles were studied by X-ray diffraction, transmission electron microscopy, energy dispersive spectroscopy, and Fourier transform infrared spectroscopy. The prepared Fe3O4 particles were approximately 12 nm in size, and the thickness of the SiO2 coating was approximately 4 nm. The magnetic properties were studied by vibrating sample magnetometry. The results show that the maximum saturation magnetization of the Fe3O4@SiO2 powder（34.85 A·m^2·kg^–1） was markedly lower than that of the Fe3O4 powder（79.55 A·m^2·kg^–1）, which demonstrates that Fe3O4 was successfully wrapped by SiO2. The Fe3O4@SiO2 composite nanoparticles have broad prospects in biomedical applications; thus, our next study will apply them in magnetic resonance imaging.

The 3D turbulence k-ε model flow of the steel melt （continuous phase） and the trajectories of individual gas bubbles （dispersed phase） in a continuous casting mold were simulated using an Eulerian-Lagrangian approach. In order to investigate the effect of bubble size distribution, the radii of bubbles are set with an initial value of 0. 1- 2.5 mm which follows the normal distribution. The presented results indicate that, in the submerged entry nozzle （SEN）, the distribution of void fraction is only near the wall. Due to the fact that the bubbles motion is only limited to the wall, the deoxidization products have no access to contacting the wall, which prevents clogging. In the mold, the bubbles with a radius of 0. 25--2.5 mm will move to the top surface. Larger bubbles issuing out of the ports will attack the menis- cus and induce the fluid flows upwards in the top surface near the nozzle. It may induce mold powder entrapment into the mold. The bubbles with a radius of 0.1--0.25 mm will move to the zone near the narrow surface and the wide surface. These small bubbles will probably be trapped by the solidification front. Most of the bubbles moving to the narrow surface will flow with the ascending flow, while others will flow with the descending flow.

Based on the principles of the discrete element method （DEM）, a scaled-down model was established to analyze burden descending behavior, including asymmetric phenomena, throughout an entire COREX shaft furnace （SF）. The applicability of the DEM model was validated by determining its accordance with a previous experiment. The effects of discharge rate and abnormal conditions on solid flow were described in terms of solid flow pattern and microscopic analysis. Results confirmed that the solid flow of the COREX SF can be divided into four different flow regions; the largest normal force exists at the top of the man-made dead zone, and the weak force network exists in the funnel flow region. The basic solid flow profile was identified as a clear Flat→U→W type. Increasing the dis- charge rate decreased the quasi-stagnant zone size, but did not affect the macroscopic motion of particles or the shape of patterns above the bustle. For asymmetric conditions, in which particles were discharged at different rates, the solid flow patterns were asymmetric. Under an abnormal condition where no particles were discharged from the left outlet, a sizeable stagnant zone was formed opposite to the working outlet, and ＂motionless＂ particles located in the left stagnant zone showed potential to increase the period of static contacts and sticking effect.

Droplet coalescence in liquid steel was carefully investigated through observations of the distribution pattern of inclusions in solidified steel samples. The process of droplet coalescence was slow, and the critical Weber number (We) was used to evaluate the coalescence or separation of droplets. The relationship between the collision parameter and the critical We indicated whether slow coalescence or bouncing of droplets occurred. The critical We was 5.5, which means that the droplets gradually coalesce when We ≤ 5.5, whereas they bounce when We > 5.5. For the carbonate wire feeding into liquid steel, a mathematical model implementing a combined computational fluid dynamics (CFD)-discrete element method (DEM) approach was developed to simulate the movement and coalescence of variably sized droplets in a bottom-argon-blowing ladle. In the CFD model, the flow field was solved on the premise that the fluid was a continuous medium. Meanwhile, the droplets were dispersed in the DEM model, and the coalescence criterion of the particles was added to simulate the collision- coalescence process of the particles. The numerical simulation results and observations of inclusion coalescence in steel samples are consistent.

Aim： To determine how the relative amino acid contents and metabolic pathways regulate the pharmacological phenotypes in rats with cerebral ischemia after treatment with varying doses of DanHong injection （DHI）. Methods： Adult male rats underwent middle cerebral artery occlusion （MCAO）, and were injected with DHI （DH-1： 1 mL/kg; DH-2： 2.5 mL/kg; DH-3：5 mL/kg, and DH-4：10 mL/kg, iv） daily for 3 d. The neurological deficit score, body weights and infarct volume were assessed. Serum levels of 20 free amino acids were determined using HPLC, and the values were transformed through the quantitative analysis of the amino acids in the serum metabolic spectrum. Multivariate statistical analysis methods （PCA and PLS-DA） and web-based metabolomics tools （MetPa and MetaboAnalyst） were used to analyze the biological data sets for the amino acids. Results： Administration of DHI dose-dependently decreased cerebral infarct volume, and ameliorated neurological deficits. A total of 5, 6, 7 and 7 non-overlapping metabolites were identified in the DH-1, DH-2, DH-3, and DH-4 groups, respectively. Eight metabolites were shared between the DHI groups and the vehicle group. In addition, the serum levels of glutamic acid, aspartic acid and serine increased with increasing DHI dose. A total of 3, 2, 2 and 5 non-overlapping metabolic pathways were identified in the DH-1, DH-2, DH-3 and DH-4 groups, respectively, and glycine, serine, threonine and histidine metabolism were identified as overlapping pathways among the 4 dose groups. Conclusion： Overlapping and non-overlapping amino acid metabolites and metabolic pathways are associated with the dose-dependent neuroprotective effect of DHI.

A series of new polymer donors （PT-PP, PT-2fPP and PT-4fPP） were synthesized based on alkylthiophene substituted benzodithiophene （BDT-T） and pyrido[3,4-b]pyrazine （PP） building blocks and the effects of fluorination on the polymer properties were explored. Photophysical properties, charge mobilities and morphologies of the three polymers have been intensively investigated. The results indicated that the introduction of the fluorine atom at meta-positions of phenyl substituted PP unit hardly affected their highest occupied molecular orbital （HOMO） level. More importantly, controlling the degree of side-chain fluorination in the polymers is crucial for optimizing the blend morphology. Three polymers showed different photovoltaic properties. The polymer solar cell （PSC） based on the single layer device structure of ITO/PEDOT：PSS/PT-4fPP：PC71BM （1：1, w：w）/ZrAcac/Al demonstrates a high power conversion efficiency （PCE） of 7.61% under the illumination of AM 1.5G,100 mW cm-2, which is the highest value for PP-based PSCs.