Search Results (804)

Copper alloys are critical heat sink materials for fusion reactor divertors due to their high thermal conductivity (TC) and strength, yet their performance under extreme particle bombardment and heat fluxes in future tokamaks requires enhancement. While neutron-induced transmutation helium affects the properties of copper, the atomistic mechanisms linking helium bubble size to thermal transport remain unclear. This study employs non-equilibrium molecular dynamics (NEMD) simulations to isolate the effect of bubble diameter (10, 20, 30, 40 Å) on TC in copper, maintaining a constant He-to-vacancy ratio of 2.5. Results demonstrate that larger bubbles significantly impair TC. This reduction correlates with increased Kapitza thermal resistance and pronounced lattice distortion from outward helium diffusion, intensifying phonon scattering. Phonon density of states (PDOS) analysis reveals diminished low-frequency peaks and an elevated high-frequency peak for bubbles >30 Å, confirming phonon confinement and localized vibrational modes. The PDOS overlap factor decreases with bubble size, directly linking microstructural evolution to thermal resistance. These findings elucidate the size-dependent mechanisms of helium bubble impacts on thermal transport in copper divertor materials. Full article

Parabens—specifically methylparaben (MeP), ethylparaben (EtP), propylparaben (PrP), and butylparaben (BuP)—are widely used substances in everyday life, particularly as preservatives in pharmaceutical and food products. However, these compounds are not effectively removed by conventional water and wastewater treatment processes, potentially causing disruptions to human homeostasis and the endocrine system. This study conducted a transport and dimensional analysis through simulation of the adsorption process for these parabens, using zinc chloride-activated carbon derived from spent coffee grounds (ACZnCl₂) as the adsorbent, implemented via Aspen Properties^® and Aspen Adsorption^®. Simulations were performed for two inlet concentrations (50 mg/L and 100 mg/L) and two adsorption column heights (3 m and 4 m), considering a volumetric flow rate representative of a medium-sized city with approximately 100,000 inhabitants. The results showed that both density and surface tension of the parabens varied linearly with increasing temperature, and viscosity exhibited a marked reduction above 30 °C. Among the tested conditions, the configuration with 50 mg∙L⁻¹ inlet concentration and a 4 m column height demonstrated the highest adsorption capacity and better performance under adsorption–desorption equilibrium. These findings indicate that the implementation of adsorption beds on an industrial scale in water and wastewater treatment systems is both environmentally and socially viable. Full article

Palindromic antimicrobial peptides (PAMs) constitute versatile scaffolds for the design and optimization of anticancer agents with applications in therapy, diagnosis, and/or monitoring. In the present study, fluorolabeled peptides derived from the palindromic sequence RWQWRWQWR containing fluorescent probes, such as 2-Aminobenzoyl, 5(6)-Carboxyfluorescein, and Rhodamine B, were obtained. RP-HPLC analysis revealed that the palindromic peptide conjugated to Rhodamine B (RhB-RWQWRWQWR) exhibited the presence of isomers, likely corresponding to the open-ring and spiro-lactam forms of the fluorescent probe. This equilibrium is dependent on the peptide sequence, as the RP-HPLC analysis of dimeric peptide (RhB-RRWQWR-hF-KKLG)₂K-Ahx did not reveal the presence of isomers. The antibacterial activity of the fluorescent peptides depends on the probe attached to the sequence and the bacterial strain tested. Notably, some fluorescent peptides showed activity against reference strains as well as sensitive, resistant, and multidrug-resistant clinical isolates of E. coli, S. aureus, and E. faecalis. Fluorolabeled peptides 1-Abz (MIC = 62 µM), RhB-1 (MIC = 62 µM), and Abz-1 (MIC = 31 µM) exhibited significant activity against clinical isolates of E. coli, S. aureus, and E. faecalis, respectively. The RhB-1 (IC₅₀ = 61 µM), Abz-1 (IC₅₀ = 87 µM), and RhB-2 (IC₅₀ = 35 µM) peptides exhibited a rapid, significant, and concentration-dependent cytotoxic effect on HeLa cells, accompanied by morphological changes characteristic of apoptosis. RhB-1 (IC₅₀ = 18 µM) peptide also exhibited significant cytotoxic activity against breast cancer cells MCF-7. These conjugates remain valuable for elucidating the possible mechanisms of action of these novel anticancer peptides. Rhodamine-labeled peptides displayed cytotoxicity comparable to that of their unlabeled analogues, suggesting that cellular internalization constitutes a critical early step in their mechanism of action. These findings suggest that cell death induced by both unlabeled and fluorolabeled peptides proceeds predominantly via apoptosis and is likely contingent upon peptide internalization. Functionalization at the N-terminal end of the palindromic sequence can be evaluated to develop systems for transporting non-protein molecules into cancer cells. Full article

This study investigates the behavior of phosphate ion transport through two structurally distinct anion-exchange membranes—AMV (homogeneous) and HC-A (heterogeneous)—in an electrodialysis system under both static and stirred conditions at varying pH levels. Chronopotentiometric and current–voltage analyses were used to investigate the influence of pH and hydrodynamics on ion transport. Under underlimiting (ohmic) conditions, the AMV membrane exhibited simultaneous transport of H₂PO₄⁻ and HPO₄²⁻ ions at neutral and mildly alkaline pH, while such behavior was not verified at acidic pH and in all cases for the HC-A membrane. Under overlimiting current conditions, AMV favored electroconvection at low pH and exhibited significant water dissociation at high pH, leading to local pH shifts and chemical equilibrium displacement at the membrane–solution interface. In contrast, the HC-A membrane operated predominantly under strong electroconvective regimes, regardless of the pH value, without evidence of water dissociation or equilibrium change phenomena. Stirring significantly impacted the electrochemical responses: it altered the chronopotentiogram profiles through the emergence of intense oscillations in membrane potential drop at overlimiting currents and modified the current–voltage behavior by increasing the limiting current density, reducing electrical resistance, and compressing the plateau region that separates ohmic and overlimiting regimes. Additionally, both membranes showed signs of NH₃ formation at the anodic-side interface under pH 7–8, associated with increased electrical resistance. These findings reveal distinct ionic transport characteristics and hydrodynamic sensitivities of the membranes, thus providing valuable insights for optimizing phosphate recovery via electrodialysis. Full article

We present a thermodynamically consistent energetic variational model for active nematics driven by ATP hydrolysis. Extending the classical Toner–Tu framework, we introduce a chemo-mechanical coupling mechanism in which the self-advection and polarization dynamics are modulated by the ATP hydrolysis rate. The model is derived using an energetic variational approach that integrates both chemical free energy and mechanical energy into a unified energy dissipation law. The reaction rate equation explicitly incorporates mechanical feedback, revealing how active transport and alignment interactions influence chemical fluxes and vice versa. This formulation not only preserves consistency with non-equilibrium thermodynamics but also provides a transparent pathway for modeling energy transduction in active systems. We also present numerical simulations demonstrating the positive energy transduction under a specific choice of model parameters. The new modeling framework offers new insights into energy transduction and regulation mechanisms in biologically related active systems. Full article

With growing reliance on hydraulic fracturing to develop tight oil and gas reservoirs characterized by low porosity and permeability, optimizing proppant transport and placement has become critical to sustaining fracture conductivity and production. However, how fracture geometry influences proppant distribution under varying field conditions remains insufficiently understood. This study employed computational fluid dynamics to investigate proppant transport and placement in hydraulic fractures of which the aperture tapers linearly along their length. Four taper rate models (δ = 0, 1/1500, 1/750, and 1/500) were analyzed under a range of operational parameters: injection velocities (1.38–3.24 m/s), sand concentrations (2–8%), proppant particle sizes (0.21–0.85 mm), and proppant densities (1760–3200 kg/m³). Equilibrium proppant pack height was adopted as the key metric for pack morphology. The results show that increasing injection rate and taper rate both serve to lower pack heights and enhance downstream transport, while a higher sand concentration, larger particle size, and greater density tend to raise pack heights and promote more stable pack geometries. In tapering fractures, higher δ values amplify flow acceleration and turbulence, yielding flatter, “table-top” proppant distributions and extended placement lengths. Fine, low-density proppants more readily penetrate to the fracture tip, whereas coarse or dense particles form taller inlet packs but can still be carried farther under high taper conditions. These findings offer quantitative guidance for optimizing fracture geometry, injection parameters, and proppant design to improve conductivity and reduce sand-plugging risk in tight formations. These insights address the challenge of achieving effective proppant placement in complex fractures and provide quantitative guidance for tailoring fracture geometry, injection parameters, and proppant properties to improve conductivity and mitigate sand plugging risks in tight formations. Full article

Thylakoid rhodanese-like protein (TROL) serves as a thylakoid membrane hinge linking photosynthetic electron transport chain (PETC) complexes to nicotinamide adenine dinucleotide phosphate (NADPH) synthesis. TROL is the docking site for the flavoenzyme ferredoxin-NADP⁺ oxidoreductase (FNR). Our prior work indicates that the TROL-FNR complex maintains redox equilibrium in chloroplasts and systemically in plant cells. Improvement in the knowledge of redox regulation mechanisms is critical for engineering stress-tolerant plants in times of elevated global drought intensity. To further test this hypothesis and confirm our previous results, we monitored light-independent ROS propagation in the leaves of Arabidopsis wild type (WT), TROL knock-out (KO), and TROL ΔRHO (RHO-domain deletion mutant) mutant plants in situ by using confocal laser scanning microscopy with specific fluorescent probes for the three different ROS: O₂^·−, H₂O₂, and ¹O₂. Plants were grown under the conditions of normal substrate moisture and under drought stress conditions. Under the drought stress conditions, the TROL KO line showed ≈32% less O₂^·− while the TROL ΔRHO line showed ≈49% less H₂O₂ in comparison with the WT. This research confirms the role of dynamical TROL-FNR complex formation in redox equilibrium maintenance by redirecting electrons in alternative sinks under stress and also points it out as promising target for stress-tolerant plant engineering. Full article

Urban systems are the spatial carriers of social and economic relations at the regional level, and their relational and structural resilience are key to regional coordination and sustainable development, attracting widespread attention from scholars. In order to analyze the internal relationships of urban agglomerations in underdeveloped mountainous regions and optimize their spatial resource allocation and resilience, this study takes the urban agglomeration of Qiandongnan in China as an example and researches their internal relationships, development potential, and influencing factors based on quantitative methods such as social network analysis. The results show that the urban cluster in Qiandongnan presents “large dispersion and small aggregation” distribution characteristics, with the karst landscape as the main influencing factor; the spatial network exhibits a scale-free morphology with an obvious core–periphery structure, demonstrating moderate stability but poor completeness, weak equilibrium, and low overall resilience; only 15.61% of nodes demonstrate high competitiveness; urban units with functional roles serve as critical network nodes; urban units’ development potential is divided into three tiers (with 47.31% being medium-high), although overall levels remain low; and the development potential, overall network, individual network, and network resilience of urban units are all positively correlated, with economic and transportation development conditions being the main influencing factors. Based on the abovementioned findings, this study proposes a “multi-level resilience promotion path for network structure optimization”, which provides a theoretical basis and optimization control methods for the reconstruction and synergistic development of urban agglomerations. It also serves as a reference for the development planning of urban systems in other underdeveloped mountainous regions. Full article

The Anderson localization of phonons in disordered superlattices has been proposed as a route to suppress thermal conductivity beyond the limits imposed by conventional scattering mechanisms. A commonly used signature of phonon localization is the emergence of the nonmonotonic dependence of thermal conductivity $\kappa$ on system length L, i.e., a $\kappa$-L maximum. However, such behavior has rarely been observed. In this work, we conduct extensive non-equilibrium molecular dynamics (NEMD) simulations, using the LAMMPS package, on both periodic superlattices (SLs) and aperiodic random multilayers (RMLs) constructed from Si/Ge and Lennard-Jones materials. By systematically varying acoustic contrast, interatomic bond strength, and average layer thickness, we examine the interplay between coherent and incoherent phonon transport in these systems. Our two-phonon model decomposition reveals that coherent phonons alone consistently exhibit a strong nonmonotonic $\kappa$-L. This localization signature is often masked by the diffusive, monotonically increasing contribution from incoherent phonons. We further extract the ballistic-limit mean free paths for both phonon types, and demonstrate that incoherent transport often dominates, thereby concealing localization effects. Our findings highlight the importance of decoupling coherent and incoherent phonon contributions in both simulations and experiments. This work provides new insights and design principles for achieving phonon Anderson localization in superlattice structures. Full article

This work uses the MATLAB Reservoir Simulation Toolbox (MRST) to reduce the 3D reservoir model into a 2D version in order to investigate CO₂ storage in the Aurora model using the vertical equilibrium (VE) model. For this purpose, we used an open-source reservoir simulator, MATLAB Reservoir Simulation Toolbox (MRST). MRST is an open-source reservoir simulator, with supplementary modules added to enhance its versatility in addition to a core set of procedures. A fully implicit discretization is used in the numerical formulation of MRST-co2lab enabling the integration of simulators with vertical equilibrium (VE) models to create hybrid models. This model is then compared with the Eclipse model in terms of properties and simulation results. The relative permeability of water and gas can be compared to verify that the model fits the original Eclipse model. Comparing the fluid viscosities used in MRST and Eclipse also reveals comparable tendencies. However, reservoir heterogeneity is the reason for variations in CO₂ plume morphologies. The upper layers of the Eclipse model have lower permeability than the averaged MRST model, which has a substantial impact on CO₂ transport. According to the study, after 530 years, about 17 MT of CO₂ might be stored, whereas 28 MT might escape the reservoir, since after 530 years CO₂ plume reaches completely the open northern boundary. Additionally, a sensitivity analysis study has been conducted on permeability, porosity, residual gas saturation, rock compressibility, and relative permeability curves which are the five uncertain factors in this model. Although plume migration is highly sensitive to permeability, porosity, and rock compressibility variation, it shows a slight change with residual gas saturation and relative permeability curve in this study. Full article

Molybdenum disulfide is more attractive and valuable at the molecular level due to its unique structure and exceptional properties. Here, new-type MoS₂-ring chains are constructed and theoretically investigated for relevant electronic properties influenced by the length of the chain and the bias. Different from traditional wires, our findings demonstrate that the conductance of such a new-type chain presents unusually non-exponential decay with the length of the chain, with a particularly anomalous length of seven rings, which shows stronger equilibrium conductance than a shorter four-ring chain. Multi-peaks of electron transmission and delocalized electronic states contribute such uniqueness. Mo atoms play a vital role in electron transport. Essentially, a narrower “HOMO-LUMO” (the two closest energy levels to the Fermi level of MoS₂-ring chain) gap compensates for the lower device density of states of new-type molybdenum disulfide-ring chains. The usual electronic structure of a seven-ring chain is derived from its slightly arched structure and mainly originates from interference, which is the resonance occurring between the electrodes. Noticeably, the bias could greatly enhance conductance, which could reach 1000 times more than the equilibrium conductance. At a certain bias, the conductance of a seven-ring chain even exceeds the shortest one- or two-ring chain. Furthermore, the threshold voltage (at which the maximum conductance appears) gradually decreases with the length of the chain and eventually remains at 0.7 V. The valuable negative differential resistance (NDR) effect could be found in such a molecular chain, which becomes more obvious as the length rises until the seven-ring chain reaches the peak. Our findings shed light on the relations between electronic properties and the length of a new-type molybdenum disulfide-ring chain, and provide support for such new-type chains in applications of innovative low-power and controllable electronics. Full article

The hydrochemical characteristics and evolution mechanisms of groundwater are critical for accurately understanding the input–output budget of hydrochemical constituents in pristine groundwater. However, few studies have analyzed the changes in mineral precipitation and dissolution equilibrium along the groundwater flow path, especially in arid regions. This study integrated hydrochemical analysis, stable isotopes, and inverse hydrochemical modeling to identify groundwater recharge sources, hydrochemical evolution, and controlling mechanisms in an arid endorheic watershed, northwestern China. A stable isotope signature indicated that groundwater is primarily recharged by high-altitude meteoric precipitation and glacial snowmelt. The regional hydrochemical type evolved from HCO₃·Cl-Ca·Mg·Na types in phreatic aquifers to more complex HCO₃·Cl-Ca·Mg Na and HCO₃·Cl-Na Mg types in confined aquifers and a Cl-Mg·Na type in high-salinity groundwater. The dissolution of halite, gypsum, calcite, K-feldspar, and albite was identified as the primary source of dissolved substances and a key factor controlling the hydrochemical characteristics. Meanwhile, hydrochemical evolution is influenced by cation exchange, mineral dissolution–precipitation, and carbonate equilibrium mechanisms. Inverse hydrochemical modeling demonstrated that high-salinity groundwater has experienced intensive evaporation and quantified the transfer amounts of associated minerals. This study offers deeper insight into hydrochemical evolution in the Golmud River watershed and elucidates mineral transport and enrichment mechanisms, providing a theoretical basis for investigating hydrochemical metallogenic processes. Full article

This paper investigates the optimal planning of high-speed rail (HSR) freight operations, pricing strategies, and government carbon tax policies. The primary objective is to enhance the market share of HSR freight, thereby reducing carbon dioxide (CO₂) emissions associated with freight activities. The modal shift problem is formulated as a bi-level multi-objective model and solved using a specifically designed hybrid algorithm. The upper-level model integrates multiple objectives of the government (minimizing tax while maximizing the emission reduction rate) and HSR operators (maximizing profits). The lower-level model represents shippers’ transportation mode choices through network equilibrium modeling, aiming to minimize their costs. Numerical analysis is conducted using a transportation network that includes seven major central cities in China. The results indicate that optimizing HSR freight services with carbon tax policies can achieve a 56.97% reduction in CO₂ emissions compared to air freight only. The effectiveness of the government’s carbon tax policy in reducing CO₂ emissions depends on shippers’ emphasis on carbon reduction and the intensity of the carbon tax. Full article

As an important transportation hub connecting the two sides of the Yellow River, the Yellow River Grand Bridge is of great significance for strengthening regional exchanges and promoting the high-quality development of the Yellow River Basin. However, due to the complex terrain, changeable climate, high sediment concentration, long construction duration, complicated process, strong dynamic, and many factors affecting construction. It often brings many problems, including low quality, waste of resources, and environmental pollution, which makes it difficult to achieve the balance of multiple objectives at the same time. Therefore, it is very important to carry out multi-objective optimization research on the construction of the Yellow River Grand Bridge. This paper takes the Yellow River Grand Bridge on a highway as the research object and combines the concept of “green construction” and the national policy of “carbon neutrality and carbon peaking” to construct six major construction projects, including construction time, cost, quality, environment, resources, and carbon emission. Then, according to the multi-attribute utility theory, the objectives of different attributes are normalized, and the multi-objective equilibrium optimization model of construction time-cost-quality-environment-resource-carbon emission of the Yellow River Grand Bridge is obtained; finally, in order to avoid the shortcomings of a single algorithm, the particle swarm optimization algorithm and the simulated annealing algorithm are combined to obtain the simulated annealing particle swarm optimization (SA-PSO) algorithm. The multi-objective equilibrium optimization model of the construction of the Yellow River Grand Bridge is solved. The optimization result is 108 days earlier than the construction period specified in the contract, which is 9.612 million yuan less than the maximum cost, 6.3% higher than the minimum quality level, 11.1% lower than the maximum environmental pollution level, 4.8% higher than the minimum resource-saving level, and 3.36 million tons lower than the maximum carbon emission level. It fully illustrates the effectiveness of the SA-PSO algorithm for solving multi-objective problems. Full article

Under the accelerating global energy restructuring and the deepening carbon neutrality strategy, hydrogen energy has emerged with increasing strategic value as a zero-carbon secondary energy carrier. Water electrolysis technology based on renewable energy is regarded as an ideal pathway for large-scale green hydrogen production. However, polymer electrolyte membrane (PEM) conventional water electrolysis faces dual constraints in economic feasibility and scalability due to its high electrical energy consumption and reliance on noble metal catalysts. The mixed ionic-electronic conducting oxygen transport membrane (MIEC–OTM) reactor technology offers an innovative solution to this energy efficiency-cost paradox due to its thermo-electrochemical synergistic energy conversion mechanism and process integration. This not only overcomes the thermodynamic equilibrium limitations in traditional electrolysis but also reduces electrical energy demand by effectively coupling with medium- to high-temperature heat sources such as industrial waste heat and solar thermal energy. Therefore, this review, grounded in the physicochemical mechanisms of oxygen transport membrane reactors, systematically examines the influence of key factors, including membrane material design, catalytic interface optimization, and parameter synergy, on hydrogen production efficiency. Furthermore, it proposes a roadmap and breakthrough directions for industrial applications, focusing on enhancing intrinsic material stability, designing multi-field coupled reactors, and optimizing system energy efficiency. Full article