Search Results (132)

Against the backdrop of global energy transition and the widespread adoption of Hydrogen-Blended Natural Gas (HBNG), the safety of urban gas pipeline networks faces severe challenges. This paper systematically reviews the research progress of numerical simulation in the field of natural gas pipeline safety, focusing on its core supporting roles throughout the “Leakage–Dispersion–Evolution–Consequence” disaster chain. First, it analyzes the kinetic modeling of high-pressure leakage holes and property corrections based on real gas equations of state, elaborating on the numerical characterization of HBNG multi-component transport. Second, it compares the dispersion mechanisms and environmental coupling modeling methods in typical scenarios such as buried porous media, confined spaces in utility tunnels, underwater environments, and urban building clusters. Third, it reviews leakage monitoring technologies based on physical field simulation and data-driven approaches (e.g., Convolutional Neural Network, Long Short-Term Memory), emphasizing the value of numerical simulation in constructing digital twin training sets. Furthermore, it explores the dynamic evolution of explosion flame–shock wave interactions and the evaluation models for secondary disaster consequences. Finally, the current research status of grid-based risk pre-warning and emergency response strategies is summarized. In conclusion, numerical simulation is not only a robust method for precisely quantifying and characterizing complex physical mechanisms but also a critical technological foundation for building smart and resilient energy cities. Future research should focus on the deep coupling of multi-physics fields, physics-informed learning, and the development of system-level integrated defense systems. Full article

Ba₂Li_2/3Ti_16/3O₁₃ (BLTO) tunnel structure titanate was successfully synthesized using a solvothermal methodology evaluating the effect of different solvents (isopropanol, ethylene glycol, and propylene glycol) on structural, optical, and electronic properties, as well as on photocatalytic hydrogen production using methanol as a sacrificial agent. The structural characterization revealed that the synthesis solvent greatly influences the phase purity, with ethylene glycol being the one that promoted the formation of a purer BLTO phase (96.1%), while the samples prepared with other solvents exhibited slightly higher amounts of BaTiO₃, and BaTi₅O₁₁ impurities. All samples showed similar morphology and bandgap; however, differences in surface-defect chemistry were observed. In particular, the sample prepared using ethylene glycol exhibited a higher concentration of oxygen vacancies, which contributed to a more efficient separation of the photogenerated charges, as evidenced by the photoluminescence measurements. As a result, this sample showed enhanced photoactivity for hydrogen production. Additionally, it was observed that the BLTO material exhibited good stability over repeated irradiation cycles, highlighting its potential as a photocatalyst for hydrogen generation. Full article

This paper focuses on developing reinforced self-healing supramolecular resins that meet both functional and structural needs for industrial use. The formulated advanced nanocomposites are made from compounds that allow for reversible self-healing interactions. The self-healing molecules bond with the toughened epoxy matrix using hydrogen bonding. To enhance the epoxy’s typical insulating properties, electrically conductive carbon nanotubes (CNTs) were added to achieve an electrical percolation threshold (EPT) with a low amount of nanofiller. This study found that self-healing efficiency can reach nearly 99%. The addition of healing compounds significantly raises the glass transition temperature to over 200 °C. Tunneling Atomic Force Microscopy (TUNA), which is an innovative tool for correlating local topography with electrical properties, reveals the structural properties and compatibility of these materials, mapping conductive pathways at the micro- and nanoscale. Full article

Aiming to address the problems of shield chamber blockage and poor muck discharge faced by earth pressure balance shields during tunneling in sandy strata, bentonite slurry is used for muck improvement. Using a multi-scale approach combining macro-scale experiments, micro-scale analysis, and molecular dynamics simulations, this study systematically investigates the interface interactions between particles of sandy soil in shield tunneling and the improvement mechanism of sodium-based bentonite slurry additives. Through the macroscopic experiment, the sodium bentonite slurry soil–water ratio of 1:7 and injection ratio of 25% showed the best improvement effect. After improvement, the permeability coefficient decreased by 99.72%; the cohesion of the excavated soil increased from 3.055 kPa to 11.458 kPa, representing a 275.06% increase; and the angle of internal friction decreased from 42.318° to 36.985°, a decrease of 12.60%. The improvement was significant. Through SEM, XRD, and FTIR microanalysis, it is found that bentonite slurry forms a flexible film on the surface of sandy soil. By coating sand particles, filling voids in the soil, and enhancing interparticle cohesion, it improves the properties of the soil. On the nanoscale, a Na-MMT/SiO₂ system model is established based on molecular dynamics simulations to elucidate the interactions between bentonite slurry and sand particle interfaces. The results indicate the presence of van der Waals forces and hydrogen bonds between Na-MMT and SiO₂. Interlayer water molecules form a hydrogen bond network that strengthens interfacial bonding, enabling bentonite slurry to tightly adhere to soil particle surfaces. This improves the microstructure of the soil, thereby enhancing its macroscopic properties. Full article

The mechanical sensitivity of energetic materials is closely linked to the stability of their microstructures; however, in situ observation of their dynamic response under external mechanical stimuli at the atomic scale remains challenging. Here, we propose a deep-learning-based intelligent analysis method for scanning tunneling microscopy (STM) images of a next-generation insensitive energetic material 3-nitro-1,2,4-triazol-5-one (NTO). We design SpecMol, a lightweight segmentation network with frequency-domain awareness, which achieves high-precision segmentation and orientation recognition of individual NTO molecules in adsorption images. Building upon this, we apply localized external forces to one-dimensional NTO nanochains via in situ STM tip manipulation and quantitatively analyze the geometric evolution of their fundamental building blocks—dimers. Experimental results reveal that, following mechanical perturbation, the relative orientation angle within the dimer (averaging approximately 14.55°) remains highly stable (CCC = 0.834), confirming the remarkable structural rigidity of NTO dimers. This study provides, for the first time, direct microscopic evidence at real-space atomic resolution for the low mechanical sensitivity of NTO, elucidating that its exceptional local structural stability originates from rigid dimeric units stabilized by an extensive hydrogen-bonding network. Our findings not only deepen the fundamental understanding of the safety performance of energetic materials but also demonstrate the powerful potential of integrating artificial intelligence with advanced characterization techniques for molecular-scale functional materials research. Full article

Polyvinylidene fluoride (PVDF), one of the most promising flexible piezoelectric polymers bridging mechanical compliance and infrastructure-scale sensing, suffers from low intrinsic β-phase content that limits energy conversion efficiency. Two-dimensional MXene nanosheets offer a compelling solution, inducing β-phase crystallization through interfacial hydrogen bonding while preserving essential flexibility, yet conventional fabrication methods lack precise control over dipole alignment and suffer from percolation leakage at functional loadings. Herein, we report a process-structure synergistic strategy that combines EHD printing with an optimized serpentine structure to reconcile piezoelectric sensitivity with mechanical durability. By precisely tuning the MXene loading to 0.75 wt% (near but below the percolation threshold), the composite achieves a β-phase content of 71.91% and a piezoelectric sensitivity of 18.09 mV/kPa, while the serpentine design delivers a tensile strength of 21.97 MPa and 17.46% elongation at break. As a proof-of-concept, the sensor is deployed in a vehicle-responsive tunnel lighting system, withstanding cyclic heavy loads and achieving a 95.04% energy-saving rate compared to continuous operation. This work advances high-performance flexible piezoelectric composites for intelligent infrastructure applications. Full article

Significant differences in hydrogen adsorption on amorphous and crystalline gold nanoparticles deposited on highly oriented pyrolytic graphite (HOPG) were revealed. Crystalline nanoparticles were synthesized via the impregnation–precipitation method followed by annealing at 700 K, whereas amorphous ones were obtained using the laser electrodispersion method. The morphology and electronic structure of single nanoparticles were investigated with high spatial resolution using scanning tunneling microscopy and spectroscopy (STM/STS) in ultra-high vacuum both before and after exposure to molecular hydrogen at doses of 400–6000 L. Experiments performed at room temperature showed that the surface coverage by the adsorbate in both cases begins at the Au-HOPG interface, spreads towards the center of the particle, and corresponds to the island growth model. However, amorphous nanoparticles have fewer growth sites at the periphery compared to crystalline ones. The local electronic structure of amorphous nanoparticles is more inhomogeneous compared to crystalline ones, demonstrating variation across different points on the nanoparticle surface. It was shown that dissociative chemisorption of hydrogen takes place on amorphous gold nanoparticles with a size of 4–6 nm. Chemisorption is completely inhibited when the nanoparticle size is reduced to 2 nm or less. Full article

Charge transport underpins essential biological processes, including cellular respiration, photosynthesis, and enzymatic catalysis. Advances in molecular electronics have enabled single-molecule measurements that unequivocally establish redox-active proteins as efficient electron conductors, with their metal cofactors serving as intrinsic redox relays. By contrast, ubiquitous non-redox proteins lacking such redox centers have long been considered poor conductors. However, recent research has challenged this view, demonstrating that efficient charge transport in non-redox proteins can be mediated through polypeptide backbones, aromatic side-chain arrays, and hydrogen bond networks. This review surveys progress in understanding the single-molecule conductance of non-redox proteins. Firstly, we elucidate the fundamental transport mechanisms, highlighting the interplay between coherent tunneling and thermally activated hopping. We then provide an overview of state-of-the-art experimental techniques for single-molecule characterization. Through analysis of diverse systems spanning short peptides to large enzymes, we illustrate how aromatic amino acid networks and dynamic conformational fluctuations govern conductance, enabling emerging applications in label-free biosensing and single-molecule protein/DNA sequencing. Finally, we discuss persistent challenges and outline future opportunities for integrating protein-based conductors into bioelectronic devices. This review aims to stimulate further research and pave the way for novel applications harnessing protein conductance. Full article

Stray currents pose a significant threat to the structural health and resilience of subway shield tunnels through the destructive effects of electrochemical corrosion, which is broadly recognized as one of the main obstacles to ensuring the sustainability of urban rail transit systems. Environmental humidity can lead to variations in the pore water saturation of concrete structures. In the coupled environment of stray currents and pore water saturation, this condition exacerbates the corrosion of reinforced concrete, shortening its service life and jeopardizing the normal operation of subway systems. Given this, a combined study is carried out to explore the effect of pore water saturation on stray current corrosion of reinforced concrete through FEM-based simulation and experiment tests. The effect of pore water saturation on stray current corrosion is studied by varying applied potential and porosity. The study validates the influence of concrete porosity and voltage on the control ranges of pore water saturation corresponding to the various stages of stray current corrosion in reinforced concrete. Based on the simulation and experimental results, it is concluded that, under the same voltage conditions, an increase in the porosity of the reinforced concrete correlates with a greater severity of corrosion as pore water saturation increases. As the applied voltage increased from 2 V to 10 V, the pore water saturation range for iron oxidation shrank from 0–0.6 to 0–0.4, while the hydrogen evolution range expanded from 0.7–1 to 0.5–1. Pore water saturation influences the control mechanisms of electrochemical corrosion at various stages in reinforced concrete. Moreover, under each control mechanism, the control ranges of pore water saturation corresponding to the corrosion stages demonstrate sequential trends of contraction, movement towards lower saturation regions, and expansion as the applied voltage increases. The findings of the study contribute to the understanding of the intrinsic mechanisms underlying the service life extension of buried foundation structures. Full article

Solar energy, as a clean and renewable resource, plays a pivotal role in advancing sustainable energy technologies. The efficiency of front-side silver paste is critical for the photovoltaic performance of Tunnel Oxide Passivated Contact (TOPCon) solar cells. In this study, we comprehensively investigated how the composition of organic vehicles in conductive pastes influences both printing rheological properties and electrical performance. Through rheological characterization, contact angle measurements, and Three-Interval Thixotropy Tests (3ITT), we examined the effects of varying solvent, binder, and thixotropic agent ratios on paste properties. The optimized formulation—a solvent mixture of lauryl alcohol ester (TE), butyl carbitol (DGME), butyl carbitol acetate (BCA), and dibutyl phthalate (DBP) in a 3:4:2:1 ratio, with ethyl cellulose (EC) STD10 as the binder and a polyamide wax (PAW)–hydrogenated castor oil (HCO) thixotropic agent at a 3:1 mass ratio—demonstrated superior viscosity control and rapid structural recovery. Printed grid lines achieved a height-to-width ratio (H/W) of 0.35 and a sheet resistance (Rs) of 1.43 Ω/□. These findings reveal direct relationships between organic vehicle composition, paste rheology, and functional performance, providing practical guidance for the design and optimization of high-performance conductive pastes for c-Si solar cells. This work establishes a foundation for improving both the efficiency and reliability of next-generation silver paste formulations in photovoltaic applications. Full article

The reactions of hydrogen transfer by hydroxyl radicals involving polycyclic aromatic hydrocarbons (PAH) are important, because these compounds contribute to environmental pollution and negatively affect human health. Hydroxyl radicals play a key role in atmospheric processes. This study analyzed the influence of the substituent and the number of aromatic rings in the compound on the kinetics of the hydrogen-transfer reaction. This work proposes for the first time a quantitative structure–activity relationship-based statistical framework combining design of experiments and tunneling corrections to predict PAH + ·OH kinetics. The main objective of this research was to identify which molecular features and substituent effects most strongly govern tunneling and reactivity, thereby enabling the rational prediction of PAH behavior in atmospheric and combustion environments. For this purpose, a quantitative structure–activity relationship model was developed using 22 descriptors, and their relationship with the kinetic parameters of the reaction was determined using statistical tools such as design of experiments and partial least squares. Full article

Despite the closure of the Semipalatinsk nuclear test site (STS) more than 30 years ago, water continues to transport radioactive contamination beyond the boundaries of the “Degelen” test site. Therefore, assessing the formation of water resources at this test site is highly relevant, particularly in terms of forecasting the development of radioactive contamination at the STS. In this case, isotope hydrology is the most promising method for understanding these processes. The aquatic environment at the “Degelen” test site consists of radioactively contaminated tunnel water, streams, and groundwater. This paper presents the research results regarding the determination of stable isotopes of hydrogen and oxygen for the aquatic environment of the “Degelen” test site. ³H concentrations and the chemical composition of water at the site were also determined. Analysis of the water’s isotopic composition (δ₂H and δ¹⁸O) showed that the tunnel and stream water are formed by precipitation (snowmelt and rain). In summer, when precipitation is low, atmospheric condensation contributes significantly to recharge at the “Degelen” test site. The high radionuclide content of tunnel water leads to the contamination of stream water, and, to a lesser extent, groundwater. The ³H content of tunnel water can reach 260 kBq/L, and that of stream water can reach 58 kBq/L, both of which exceed the established standards in the Republic of Kazakhstan. Full article

We investigated the adsorption and aggregation properties of 2,13-bis(hydroxymethyl)-[7]thiaheterohelicene ([7]TH-diol) on the Ag(111) surface by scanning tunneling microscopy (STM) and molecular dynamics (MD) simulation. STM observation revealed that both racemic and enantiopure [7]TH-diol formed apparently similar “zigzag” chain structures. To elucidate the molecular arrangements in these structures, MD simulation successfully differentiates the formation mechanisms of these structures, demonstrating that hetero-chiral chains are stabilized primarily by van der Waals forces, whereas homo-chiral chains are stabilized through hydrogen bonding. The formation of homo-chiral chains is driven by the alignment of hydroxymethyl groups between the neighboring molecules, whereas the steric hindrance of helical skeletons affects chain growth. These findings highlight the critical role of inter-molecular interactions—particularly hydrogen bonding—in the self-assembly of helicene molecules. Full article

4,6-Diamino-1,3,5-triazine (DT) derivatives typically exhibit excellent liquid crystal properties, attracting numerous researchers interested in enhancing their performance. In this paper, two DT molecules (DT−10 and DT−12) are employed to elucidate the effects of their backbone length and number of branches in the tail chains on self-assembled nanostructures using scanning tunneling microscopy (STM) at the 1-octanoic acid/highly ordered pyrolytic graphite interface, compared to our previous report (2TDT−n, n = 10,12,16,18). DT−10 features a short backbone and a trialkoxy chain tail, whereas DT−12 possesses a long backbone and bifurcated chain tails. STM results reveal that DT−10 assembles into a cross-shaped nanostructure with DT head groups arranged in a head-to-head configuration stabilized by a pair of N–H···N hydrogen bindings (HBs). In contrast, DT−12 assembles into a two-row linear pattern, where DT head groups exhibit a side-by-side arrangement mediated by a pair of N–H···N HBs. Comparison with our previous findings indicates that although variations in backbone length and tail chain branching can modulate the nanostructural features of DT derivatives, the chain length of DT molecules emerges as a pivotal factor governing their assembly architecture. Full article

The global shift towards cleaner energy sources is driving the adoption of hydrogen as an environmentally friendly alternative to fossil fuels. Among the forms currently available, Liquid Hydrogen (LH₂) offers high energy density and efficient storage, making it suitable for large-scale transport by rail. However, the flammability of hydrogen poses serious safety concerns, especially when transported through confined spaces such as railway tunnels. In case of an accidental LH₂ release from a freight train, the rapid accumulation and potential ignition of hydrogen could cause catastrophic consequences, especially if freight and passenger trains are present simultaneously in the same tunnel tube. In this study, a three-dimensional computational fluid dynamics model was developed to simulate the dispersion and explosion of LH₂ following an accidental leak from a freight train’s cryo-container in a single-tube double-track railway tunnel, when a passenger train queues behind it on the same track. The overpressure results were analyzed using probit functions to estimate the fatality probabilities for the passenger train’s occupants. The analysis suggests that a significant number of fatalities could be expected among the passengers. However, shorter users’ evacuation times from the passenger train’s wagons and/or longer distances between the two types of trains might reduce the number of potential fatalities. The findings, by providing additional insight into the risks associated with LH₂ transport in railway tunnels, indicate the need for risk mitigation measures and/or traffic management strategies. Full article