ACS Omega最新文献

To investigate the spatiotemporal distribution characteristics of gas pressure inside coal during gas injection, this study utilized N₂ and CO₂ as the injection source gases. By combination of experimental research with theoretical analysis, the internal gas pressure variation in coal during the injection process was analyzed in-depth. The differences in gas pressure between the two source gases were compared, and the influence of strong-adsorption and weak-adsorption gases on the internal gas pressure was explored. The results show that the distribution of the gas pressure within the coal during injection is not uniform. Under a constant injection pressure of 0.7 MPa, the maximum pressure difference is approximately 0.17 MPa. The internal gas pressure exhibited distinct variation characteristics during N₂ and CO₂ injection. Due to the weaker adsorption of N₂, it mainly exists in a free state after entering the coal. Thus, the internal gas pressure in the coal rises rapidly at the early stage of injection but then gradually decreases as some N₂ exits the outlet. Conversely, CO₂ quickly transitions to an adsorbed state after entering the coal, leaving little free gas in the coal. Combined with the outflow of some gas from the outlet, the internal gas pressure initially shows a downward trend during the early stage of CO₂ injection. Later, as CO₂ gradually reaches adsorption saturation, the gas pressure begins to increase slowly. These findings provide a basis for selecting optimal injection source gases and offer a reference for addressing safety issues during the gas injection process.

Shape Memory Alloys (SMAs) are metal alloys that can return to their original shape after deforming. In this study, Density Functional Theory (DFT) has been employed to study the structural, mechanical, thermodynamic, and vibrational properties of Ti₈Ni_8–xFe_x SMAs, with Fe content varying from x = 0 to 8. Calculated lattice parameters agreed well with the theoretical and experimental data, confirming the validity of this study. The structural analysis revealed a decrease in formation energy with increasing Fe content. These indicated the enhancement of the thermodynamic stability of the alloys. The calculated mechanical property showed a decrease in Poisson’s ratio as the Fe content increased, suggesting that the SMAs transit toward brittle behavior. Similarly, the G/B ratio was found to increase, confirming an improvement in the resistance to plastic deformation. The addition of Fe enhances C′ values and decreases the anisotropy of the alloys. Phonon dispersion calculations were conducted to evaluate the vibrational stability of the alloys. The results indicated that Fe doping modifies the elastic properties and influences the alloy’s mechanical performance. Fe contents changed the phonon frequencies due to bonding characteristics between Ni and Fe. Vibrational instability has been observed for Ti₈Ni_8–xFe_x (x = 0–2), while (x = 3–7) demonstrated the vibrational stability of the alloys. The Ti₈Ni₁Fe₇ alloy is the most thermodynamically stable and is a promising candidate for biomedical applications.

During composting, nitrogen loss primarily occurs in the form of ammonia, which negatively affects the quality of organic fertilizers, because nitrogen is a crucial macronutrient for plant growth. Additives are often employed to mitigate these losses, particularly when composted waste contains high nitrogen levels. This study aims to assess the effectiveness of biochar and crude glycerin as additives in the composting of fish waste in static windrows. Based on fresh weight, five treatments were evaluated: control (no additive), 5 and 10% biochar, and 5 and 10% crude glycerin, over three time periods (50, 70, and 90 days of composting). A 3:1 (mass/mass) ratio of fish waste to bulking agent was used, and the mixture was placed in nylon bags to enhance additive assessment. Thermophilic temperatures were achieved during the early stages of composting and after turning. There were no significant differences (P > 0.05) between the control and additive treatments in terms of the reduction in total solids, volatile solids, carbon, hemicellulose, cellulose, and lignin, with averages of 52.0%, 57.8%, 52.3%, 77.3%, 63.9%, and 60.7%, respectively. The additives accelerated fiber degradation (P < 0.05). The control treatment exhibited higher nitrogen loss (56.9%) than the biochar treatments (average of 50.6%), whereas the 5% glycerin treatment resulted in the lowest nitrogen loss (26.9%). No significant differences were observed in the macro- and micronutrient concentrations between the treatments (P > 0.05). Thus, biochar and crude glycerin are recommended as additives to reduce nitrogen loss without impairing the organic matter degradation.

We estimate computational resources for computing excited-state energies of benchmark photochromic molecules of diarylethenes (DAEs) by using quantum phase estimation on photonic devices. The number of T gates, which determines the calculation time, and logical qubits for a simulation are estimated, considering the overhead of fault-tolerant computers. Three DAE molecules of increasing size are examined with active space sizes specified. Quantum resource estimation is conducted via Hamiltonian truncation within an active space of all valence π electrons in all valence bonding π and their antibonding π* orbitals. For small and medium molecules, complete active space configuration interaction generates reference energies and trial initial states, while for the large molecule, a trial state with perfect overlap with the exact excited state is assumed due to computational constraints. Notably, with 1.02 × 10⁶ resource state generators, computation for the largest molecule with an active space of 22 electrons and 22 orbitals takes 7 h and 54 min. These results provide insights into the computational resources necessary for computing excited states on quantum hardware.

The development of mining-induced fracture zones in the backfilling working face near the aquifer significantly increases the seepage risk of granular waste rock backfill materials (GWRBMs), posing threats to groundwater resources and security problems. This study experimentally investigates the coupled effects of overburden stress and particle size distribution on the non-Darcy seepage characteristics of GWRBMs. A novel stepwise seepage pressure testing apparatus was designed to simulate axial loading stress (0∼15 MPa) and seepage pressure (1∼8 MPa), enabling the simultaneous monitoring of displacement, porosity evolution, and flow dynamics. Key findings reveal the following. Particle size distribution-dependent response: Under a fixed axial loading stress, the initial porosity of GWRBMs increases with particle size. Within the same range of seepage pressure variation, smaller-particle GWRBMs exhibit higher porosity variation rates but smaller flow rate changes. For instance, under increasing seepage pressures from 1 to 8 MPa, the 0–5 mm GWRBMs demonstrated a porosity variation rate of 4.58% and a flow rate change of 5.441 L/h, while the larger-particle counterparts displayed an inverse trend. Permeability–particle size distribution correlation: The permeability coefficient exhibits an increasing trend with particle size, while the attenuation of liquid flow inertial effects results in a reduction of the non-Darcy factor β. GWRBMs demonstrate hybrid particle size advantages, particularly when fine particle content exceeds critical thresholds, and the seepage characteristics of GWRBMs with different particle sizes are more similar to those of small particle sizes of GWRBMs. The distribution of particle sizes of GWRBMs has a significant impact on their own seepage characteristics. Overall, the findings of this study are of great significance for the protection of water resources and the prevention of water-related hazards in the solid filling working face near the aquifer.

Protection of mild steel from acidic solutions used in the industry by environmentally friendly methods is an area of need. This work explores the anticorrosive properties of cetrimonium cinnamate compounds for mild steel in acid solutions as an additive in solution and as a pigment in a low-volatility organic compound (VOC) coating. Immersion tests show that protection is considerably enhanced after 24 h, at pH 1 i_corr for the control being 330 μA/cm² compared to 4.3 μA/cm² for CTA-MeOcinn, suggesting synergy between the cetrimonium cation and cinnamate anion systems. NMR and cryo-transmission electron microscopy (cryo-TEM) suggested entrapment of the cinnamate within the cetrimonium micelles. This is further supported by molecular dynamics (MD) simulations, which also show that the carboxylate groups on the cinnamate protrude from the cetrimonium micelles, enhancing the attachment to the surface. The inhibitors are incorporated into waterborne polymeric coatings and tested in solutions at pH 1. Electrochemical impedance spectroscopy (EIS) data show that the inhibitors form a protective barrier, significantly increasing pore and charge transfer resistances for the coating, thus demonstrating the use of safe methods to protect mild steel in acidic conditions.

This study investigates the integration of green- and red-emitting carbon dots into the MIL-53(Al) MOF, exploring the structural and optical properties and their impacts on photocatalytic capabilities regarding the photodegradation of the organic dye Rhodamine B. Both types of carbon dots significantly enhance the degradation efficiency, particularly the composites with neutral-red carbon dots at different pH levels. Furthermore, UV–vis absorption and time-resolved photoluminescence spectroscopies provide evidence of electronic structure modifications, such as the enhanced charge separation and the observation of new emission bands related to carbon dots. These findings agree with the structural and optical changes induced by carbon dots integration into the MIL-53(Al) MOF. In general, this research work elucidates the transformative potential of carbon dots and MOF-based composites for advanced material applications, including catalysis and environmental remediation.

Groundwater resources are the main sources of water for agricultural production and livelihoods in rural agglomerations (RA) in northern China. In 2018 and 2020, 44 and 28 sets of various groundwater samples were systematically collected, respectively, to advance scientific research and enhance the management of groundwater resources. The study employed the following research methods: Gibbs diagrams, ion ratio relationships, and multivariate statistical analysis. Additionally, the entropy weighted water quality index (EWQI) method was used to assess and compare groundwater quality, and the nitrate hazard quotient (HQ_NO3) was employed to evaluate the potential risk of nitrate pollution to different populations. The research results show that the groundwater in the RA is mostly neutral to slightly alkaline, with TDS levels between 219.45 and 857.34 mg/L. The main ions are HCO₃^– and Ca²⁺. Pore water has more cations and higher levels of F^–, Cl^–, and HCO₃^– but less SO₄^2– and NO₃^– compared with karst water. The total hardness of the groundwater is between 190.14 and 633.10 mg/L, making it moderately hard. The groundwater is mainly of the HCO₃–Ca·Mg type. The chemical composition and sources of groundwater are influenced by factors such as the weathering of carbonate rocks dominated by dolomite, reverse cation exchange, agricultural activities, and discharge of domestic sewage. Fertilizers and sewage are key in forming the chemistry of karst/fissure water, while fertilizers and manure mainly affect pore water. The groundwater quality in the RA is generally good to very good, but the increasing nitrate levels annually pose a high potential risk to infants. Areas with medium to high risk are mostly in urban and residential areas. Analyzing the EWQI/HQ_NO3 assessment outcomes of groundwater chemical parameters between 2018 and 2020, the quality of drinking water showed an improving trend.

Reptile reoviruses encode the p14 fusion-associated small transmembrane (FAST) protein, which induces cell–cell membrane fusion as a nonstructural protein. When the virus enters the host cell, the p14 protein is encoded, synthesized, and delivered to the plasma membrane via the endoplasmic reticulum─Golgi transport system. During this process, the polybasic motif (PBM) at the proximal membrane terminal of the p14 cytosolic endodomain interacts with Rab11 on the Golgi. This interaction places p14 into vesicles enclosed by the AP-1 adaptor, transporting it to the plasma membrane and causing membrane fusion. In this study, we used the surface plasmon resonance principle to confirm that p14^1–69 had a substantial affinity for Rab11 at the membrane, and we also proved at the cellular level that Rab11 directly increased p14-induced syncytium formation and improved membrane fusion efficiency. We also found preliminary evidence that p14^1–69 could act as a fusion peptide to trigger liposome-cell fusion.

This study provides a comprehensive analysis of the optical properties of hybrid compound [C₁₀H₁₀N₂]₂(SbCl₄)₂·2Cl, using diffuse reflectance spectroscopy. The measurements were conducted over a 200–1100 nm spectral range. The optical band gap, calculated using absorption, reflectance, and Tauc method, was an indirect band gap of approximately 2.28 eV. In addition, a high Urbach energy of 578 meV indicates a notable density of localized states in the material. Optical constants, such as skin depth, were studied as a function of wavelength, providing valuable information on the performance of the compound in the UV, visible, and near-infrared regions. The extinction coefficient highlighted the efficiency of the material in absorbing incident light. A detailed analysis of the refractive index and optical conductivity provided further insights into its optical behavior. These results highlight the potential of [C₁₀H₁₀N₂]₂(SbCl₄)₂·2Cl for optoelectronic applications, especially in ultraviolet- and visible-light-sensitive devices such as photodetectors and sensors. In addition, biological activity assessments demonstrated that the compound possesses moderate antibacterial properties, suggesting promising applications in biomedical fields, including antimicrobial coatings and pharmaceutical formulations.