Search Results (328)

To enhance the anti-overturning performance of poles and prevent tilting or collapse, a prefabricated foundation for distribution lines is developed. Field tests are conducted on five groups of foundations. Based on the test results, finite element analysis (FEA) is employed to investigate the influence of different factors—such as pole embedment depth, foundation locations, soil type, and soil parameters—on the anti-overturning performance of pole prefabricated foundations. The results indicate that under ultimate load conditions, the reaction force distribution at the base of the foundation approximates a triangular pattern, and the lateral earth pressure on the pole follows an approximately quadratic parabolic distribution along the depth. When the foundation size increases from 0.8 m to 0.9 m, the bearing capacity of the prefabricated foundation improves by 8%. Furthermore, when the load direction changes from 0° to 45°, the foundation’s bearing capacity increases by 14%. When the foundation is buried at a depth of 1.0 m, compared with the ground position, the ultimate overturning moment of the prefabricated foundation increases by 10%. Based on field test results, finite element simulation results, and limit equilibrium theory, a calculation method for the anti-overturning bearing capacity of prefabricated pole foundations is developed, which can provide a practical reference for the engineering design of distribution line poles and their prefabricated foundations. Full article

The deformation characteristics of the surrounding rock in tunnel groups are considered critical for the design of support structures and the assurance of the long-term safety of deep-buried diversion tunnels. The deformation behavior of surrounding rock in tunnel groups was investigated to guide structural support design. Field tests and numerical simulations were performed to analyze the distribution of ground stress and the ground reaction curve under varying conditions, including rock type, tunnel spacing, and burial depth. A solid unit–structural unit coupled simulation approach was adopted to derive the two-liner support characteristic curve and to examine the propagation behavior of concrete cracks. The influences of surrounding rock strength, reinforcement ratio, and secondary lining thickness on the bearing capacity of the secondary lining were systematically evaluated. The following findings were obtained: (1) The tunnel group effect was found to be negligible when the spacing (D) was ≥65 m and the burial depth was 1600 m. (2) Both P_0.3 and P_max of the secondary lining increased linearly with reinforcement ratio and thickness. (3) For surrounding rock of grade III (IV), 95% u_lim and 90% u_lim were found to be optimal support timings, with secondary lining forces remaining well below the cracking stress during construction. (4) For surrounding rock of grade V in tunnels with a burial depth of 200 m, 90% u_lim is recommended as the initial support timing. Support timings for tunnels with burial depths between 400 m and 800 m are 40 cm, 50 cm, and 60 cm, respectively. Design parameters should be adjusted based on grouting effects and monitoring data. Additional reinforcement is recommended for tunnels with burial depths between 1000 m and 2000 m to improve bearing capacity, with measures to enhance impermeability and reduce external water pressure. These findings contribute to the safe and reliable design of support structures for deep-buried diversion tunnels, providing technical support for design optimization and long-term operation. Full article

Constructing a heterojunction is considered one of the most effective strategies for enhancing photocatalytic activity. Herein, we employ Ta₃N₅ and tubular graphitic carbon nitride (TCN) to construct a Ta₃N₅/TCN van der Waals heterojunction via electrostatic self-assembly for enhanced photocatalytic H₂ production. SEM and TEM results show that Ta₃N₅ particles (~300 nm in size) are successfully anchored onto the surface of TCN. The light absorption capability of the Ta₃N₅/TCN heterojunction is between those of Ta₃N₅ and TCN. The strong interaction between Ta₃N₅ and TCN with different energy structures (Fermi levels) by van der Waals force renders the formation of an interfacial electric field to drive the separation and transfer of photogenerated charge carriers in the Ta₃N₅/TCN heterojunction, as evidenced by the photoluminescence (PL) and photoelectrochemical (PEC) characterization results. Consequently, the optimal Ta₃N₅/TCN heterojunction exhibits a remarkable H₂ production rate of 12.73 mmol g⁻¹ h⁻¹ under visible light irradiation, which is 3.3 and 16.8 times those of TCN and Ta₃N₅, respectively. Meanwhile, the cyclic experiment demonstrates excellent stability of the Ta₃N₅/TCN heterojunction upon photocatalytic reaction. Notably, the photocatalytic performance of 15-TaN/TCN outperforms the most previously reported CN-based and Ta₃N₅-based heterojunctions for H₂ production. This work provides a new avenue for the rational design of CN-based van der Waals heterojunction photocatalysts with enhanced photocatalytic activity. Full article

To investigate the influences of void defects of different sizes, molecular dynamics combined with ReaxFF-lg reactive force field was used to study the hot-spot formation mechanism and thermal decomposition behavior of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystals with different void defects at 2500 K. The results indicate that larger void defects are more conducive to the formation of hot-spots. The consistency of the trends in time evolution of the potential energy, species numbers, and small molecules amounts between the ideal and void-containing LLM-105 crystals demonstrates that the presence of the void defect does not alter the decomposition mechanism of the LLM-105 molecule. An increase in the size of the void defect significantly increases the degree of diffusion of the C, H, O, and N atoms in the crystals, which affects the effective collisions between the atoms and thus alters the occurrence frequency of relevant reactions and the production of relevant products. Full article

(1) Background: A severe decline in knee joint function significantly affects the mobility of the elderly, making it a key concern in the field of geriatric health. To alleviate the pressure on the knee joints of the elderly during daily movements such as sitting and standing, effective biomechanical solutions are required. (2) Methods: In this study, a biomechanical framework was established based on mechanical analysis to derive the transfer relationship between the ground reaction force and the knee joint moment. Experiments were designed to collect knee joint data on the elderly during the sit-to-stand process. Meanwhile, magnetic resonance imaging (MRI) images were processed through a medical imaging control system to construct a detailed digital 3D knee joint model. A finite element analysis was used to verify the model to ensure the accuracy of its structure and mechanical properties. An improved radial basis function was used to fit the pressure during the entire sit-to-stand conversion process to reduce the computational workload, with an error of less than 5%. In addition, a small-target human key point recognition network was developed to analyze the image sequences captured by the camera. The knee joint angle and the knee joint pressure distribution during the sit-to-stand conversion process were mapped to a three-dimensional interactive platform to form a digital twin system. (3) Results: The system can effectively capture the biomechanical behavior of the knee joint during movement and shows high accuracy in joint angle tracking and structure simulation. (4) Conclusions: This study provides an accurate and comprehensive method for analyzing the biomechanical characteristics of the knee joint during the movement of the elderly, laying a solid foundation for clinical rehabilitation research and the design of assistive devices in the field of rehabilitation medicine. Full article

Composite solid propellants, which serve as the core energetic materials in aerospace and military propulsion systems, necessitate tailored enhancement of their mechanical properties to ensure operational safety and stability. A critical challenge involves elucidating the interfacial interactions among the multiple propellant components (≥6 components, including the polymer binder HTPB, curing agent IPDI, oxidizer particles AP/Al, bonding agents MAPO/T313, plasticizer DOS, etc.) and their influence on crosslinked network formation. In this study, we propose an integrated computational framework that combines coarse-grained simulations with reactive force fields to investigate these complex interactions at the molecular level. Our approach successfully elucidates the two-step reaction mechanism propagating along the AP interface in multicomponent propellants, comprising interfacial self-polymerization of bonding agents followed by the participation of curing agents in crosslinked network formation. Furthermore, we assess the mechanical performance through tensile simulations, systematically investigating both defect formation near the interface and the influence of key parameters, including the self-polymerization time, HTPB chain length, and IPDI content. Our results indicate that the rational selection of parameters enables the optimization of mechanical properties (e.g., ~20% synchronous improvement in tensile modulus and strength, achieved by selecting a side-chain ratio of 20%, a DOS molar ratio of 2.5%, a MAPO:T313 ratio of 1:2, a self-polymerization MAPO time of 260 ns, etc.). Overall, this study provides molecular-level insights into the structure–property relationships of composite propellants and offers a valuable computational framework for guided formulation optimization in propellant manufacturing. Full article

Drilling oil and gas wells is a complex process that requires a combination of several parameters to dig into the ground. Inappropriate drilling parameter settings and reaction forces can lead to unwanted vibrations, which can negatively impact the drill string and cause damage to drill bits. To reduce unwanted oscillations, drilling vibration modeling is the first approach used to determine the behavior of the drill string under various conditions. Natural frequencies, one of the modal characteristics of a vibrating drill string, can be estimated by analytical or numerical models. However, as the field conditions become more complicated, analytical models become increasingly difficult to use, and alternative approaches must be adopted. The main objective of this paper is to investigate the natural frequencies of drill strings with real geometry under coupled vibration modes using both analytical and finite element methods. This study bridges the literature gap in modeling stepped drill string geometries, which are usually represented as uniform beams. This paper used analytical and finite element models to determine the drill string’s lateral, axial, and torsional natural frequencies under varying lengths of drill pipes and drill collars. To assess the reliability of finite element models under complex geometry, the drill string was approximated as a stepped beam rather than a uniform beam. Then, a comparison was made with analytical models. The results showed that the length of drill pipes has a pronounced effect on the natural frequencies of the overall drill string for the three vibrational modes, while drill collar length only has a notable impact on the torsional mode. These findings contribute to drilling systems’ reliability and efficiency in the oil and gas energy sector. Full article

The applicability of free and encapsulated DNA as tracers in surface water studies in Lithuanian climatic conditions was evaluated. Tracer DNA synthesis and analysis were performed using real-time polymerase chain reaction (RT-PCR). Alginate and chitosan were used to obtain the microcapsules with DNA, and their sizes were determined using an atomic force microscopy. The Murlė stream in the city of Vilnius was chosen for field experiments using the prepared tracers. It was found that both types of tracers may be applied to surface water studies, but the relative concentration recovery of encapsulated DNA tracers is 3–6 times higher than that of free DNA tracers. It was concluded that the alginate/chitosan capsules protect DNA from the sandy layer in Murlė stream, direct UV exposure and other environmental factors that could degrade DNA. To our knowledge, this is the first report about free and encapsulated DNA tracer application in surface water studies in Lithuania. Full article

Micromachines, small-scale engineered devices prepared to carry out exact tasks at the micro level, have garnered great interest across different fields such as drug delivery, chemical synthesis, and biomedical applications. In emerging applications, micromachines have indicated great potential in advancing click chemistry, a highly selective and efficient chemical technique widely applied in materials science, bioconjugation, and pharmaceutical development. Click chemistry, distinguished by its rapid reaction rates, high efficiency, and bioorthogonality, serves as a robust method for molecular assembly and functionalization. Incorporating micromachines into click chemistry processes paves the way for precise, automated, and scalable chemical synthesis. These tiny devices can effectively transport reactants, boost reaction efficiency through localized mixing, and enable highly exact site-specific modifications. Moreover, micromachines driven by external forces such as magnetic fields, ultrasound, or chemical fuels provide exceptional control over reaction conditions, significantly enhancing the selectivity and efficiency of click reactions. In this review, we explore the interaction between micromachines and click chemistry, showcasing recent advancements, potential uses, and future prospects in this cross-disciplinary domain. By leveraging micromachine-supported click chemistry, scientists can surpass conventional reaction constraints, opening doors to groundbreaking innovations in materials science, drug discovery, and beyond. Full article

Cyclohexane-containing semi-aromatic polyamides (c-SaPA) exhibit excellent comprehensive properties. Existing studies predominantly focus on synthesis and modification, while fundamental investigations into pyrolysis mechanisms remain limited, which restricts the development of advanced materials for high-performance applications such as automotive and energy systems. This study employs Reactive Force Field Molecular Dynamics (ReaxFF-MD) simulations to establish a pyrolysis model for poly(terephthaloyl-hexahydro-m-xylylenediamine) (PHXDT), systematically probing its pyrolysis kinetics and evolutionary pathways under elevated temperatures. The simulation results reveal an activation energy of 107.55 kJ/mol and a pre-exponential factor of 9.64 × 10¹³ s⁻¹ for the pyrolysis process. The primary decomposition pathway involves three distinct stages. The first is initial backbone scission generating macromolecular fragments, followed by secondary fragmentation that preferentially occurs at short-chain hydrocarbon formation sites alongside radical recombination. Ultimately, the process progresses to deep dehydrogenation, carbonization, and heteroatom elimination through sequential reaction steps. Mechanistic analysis identifies multi-pathway pyrolysis involving carboxyl/amide bond cleavage and radical-mediated transformations (N-C-O, C-C-O, OH· and H·), yielding primary products including H₂, CO, H₂O, CH₃N, C₂H₂, and C₂H₄. Crucially, the cyclohexane structure demonstrates preferential participation in dehydrogenation and hydrogen transfer reactions due to its conformational dynamic instability and low bond dissociation energy, significantly accelerating the rapid generation of small molecules like H₂. Full article

This study presents the development and validation of an elementary reaction pathway tracking algorithm based on reactive force field simulations, enabling the dynamic monitoring of cracking products at the 20,000-atom scale, the accurate identification of chain reaction pathways, and the comprehensive tracking of large carbon chain formation. The research demonstrates that the differences between methane and propylene cracking–polymerization reactions primarily stem from disparities in bond dissociation energies, radical stabilities, and molecular topologies, and the operation of molecular dynamics relies on LAMMPS 3 March 2020. The cracking pathway of methane is relatively straightforward, predominantly involving the homolytic cleavage of C–H bonds, followed by radical chain propagation leading to the formation of large carbonaceous species. In contrast, propylene, owing to its unsaturated structure and multiple reactive sites, exhibits more complex reaction networks and a wider diversity of products. Furthermore, the study elucidates the reaction pathways of intermediate species during methane and propylene cracking and investigates the effect of reaction temperature on carbon sheet development. In conclusion, the algorithm established in this work offers a detailed mechanistic insight into the gas-phase cracking of methane and propylene, providing a new theoretical basis for the optimization of gas-phase deposition processes and the rational design of carbon-based materials. Full article

The pharmacology of antimicrobial agents comprises pharmacodynamics and pharmacokinetics. Pharmacodynamics refers to studying drugs’ mode of action on their molecular targets at various concentrations and the resulting effect(s). Pharmacokinetics refers to studying the way(s) in which drugs enter the body and are distributed to their targets in various compartments (such as tissues) and how local drug concentrations are modified in time, such as by metabolism or excretion. Pharmacodynamics and pharmacokinetics constitute pivotal knowledge for establishing the breakpoints used to identify the appropriate antimicrobial agents for infection therapy. Antibiotic resistance is the biological force opposing antimicrobials’ pharmacological effects. However, we do not have a term similar to pharmacology for microbial antibiotic resistance reactions. Here, we propose the new scientific field of antechology (from the classic Greek antechó, resistance), studying the dynamics and kinetics of antibiotic resistance molecules which oppose the effect of antimicrobial drugs. Antechodynamics refers to the study of the molecular mechanisms through which antibiotic molecules are chemically modified or degraded by particular bacterial resistance enzymes (primary effectors) or drive the modification of an antibiotic’s target inhibition sites through molecules released by antibiotic action on the microorganism (secondary effectors). Antechokinetics refers to the study of the processes leading to bacterial spatial cellular (subcellular, pericellular, extracellular) localizations of the molecules involved in antibiotic detoxifying mechanisms. Molecules’ local concentrations change over time due to their production, their degradation, and ultimately their excretion rates. We will examine the antechodynamics and antechokinetics for various antimicrobial classes and the relation between pharmacodynamics/pharmacokinetics and antechodynamics/antechokinetics. Full article

Degradation of polyethylene and polystyrene was studied theoretically using reactive molecular dynamics based on the ReaxFF force field. The degradation reactions were carried out on nanoparticles (approximately 2 nm in diameter) composed of ideal low-density polyethylene and polystyrene in the presence of water. The reactions leading to degradation were triggered by applying a shock wave through the simulation box. This approach allowed the energy to be transferred to the sample in a controllable manner and initiated the reactions. The state of the nanoparticles after the shock wave passage was investigated in detail, focusing on the type and quantities of new surface functional groups and new chemical connections in the bulk samples. It was found that polyethylene predominantly reveals surface hydroxyl groups (some of which can be protonated) and has the ability to release linear polyhydroxy alcohols. Other surface functional groups with significant presence are ether groups. The degradation of polystyrene proceeds through the addition of hydroxyl groups primarily to the benzene rings, causing their dearomatization. The number of hydroxyl groups in a single ring increases with the degree of degradation, and some hydroxyl groups are also protonated. Polystyrene is also susceptible to crosslink formation, mainly between aromatic rings, leading to branched and dearomatized forms that are chemically distinct from styrene. Full article

Forced endive roots (FERs) contain beneficial antioxidant compounds such as chlorogenic acid (5-CQA) and dicaffeoylquinic acids (diCQAs). This study compared the extraction yields of 5-CQA and diCQAs using a biomass pressing method with various pretreatments, including pulsed electric field (PEF) and microwave (MW), against the solid–liquid extraction method (water, 90 °C, 30 min). The results indicated that the MW pretreatment achieved the highest yields, extracting 28 ± 2% of 5-CQA and 13 ± 1% of diCQAs, surpassing the solid–liquid method. Furthermore, the oxidative degradation of CQAs was studied, and it appeared that this reaction was enhanced by PEF pretreatment. An antibrowning solution (ABS) was successfully tested to reduce this oxidation and protect CQAs. An extraction process utilizing MW and PEF pretreatments combined with an ABS solution achieved yields of 65 ± 1% for diCQAs and 80 ± 5% for 5-CQA, significantly outperforming the solid–liquid extraction method. Full article

With the improvement of building safety requirements and the need for risk assessment under extreme conditions such as earthquakes, fires, and explosions, research related to the failure of some key components has received more attention in recent years. The concrete frame is an important and complex research field in structural engineering when analyzing the chain reaction and collapse mode that may occur after the failure or removal of some columns. In order to study the influence of local damage on the stability of the residual structure of a typical frame concrete structure, the dynamic response and collapse resistance of the residual structure of a plane frame structure were analyzed by using the column removal method. Based on LS-DYNA, all working conditions of single column, double column, and multi-column in different demolition positions were designed. By studying the numerical simulation of different adjacent demolition columns and demolition positions, combined with force transmission path analysis and progressive collapse theory, the dynamic response process of damaged structures under different conditions was obtained. Based on the theory of resistance in progressive collapse, the collapse mode and response characteristics of plane frame structures were analyzed. Through the simulation verification of a multi-story frame structure, the dynamic response law under each column removal condition was obtained: with the increase in the number of columns removed, the collapse speed of the building structure and the dynamic response to the remaining structure are enhanced; as the failure column is closer to the center of the structure, the force transmission path of the surrounding structure becomes greater, the resistance provided by the structure increases, the collapse speed becomes slower, the dynamic response range increases, and the progressive collapse of the peripheral column is caused when multiple columns are removed. According to this law, the relationship between the location parameters of the failure column and the vertical displacement and horizontal displacement is established. The results show that the closer the multi-column collapse is to the central area of the structure, the greater the structural response caused by the failure column. Due to the greater constraints and force transmission paths closer to the remaining columns in the center of the structure, it is difficult for the failure structure to eventually cause collapse damage to the central members, and the failure of the secondary external columns close to the external area is more likely to lead to the progressive collapse of the edge structure. The research provides design ideas and insights for the anti-collapse design of frame structures under multi-column demolition conditions. Attention should be paid to the risk of progressive collapse caused by the sub-external area, and this part should be strengthened. Full article