Search Results (141)

In this paper, to remove the water lock effect in tight gas reservoirs, amphipathic polymer-modified titanium quantum dots (PTQs) were synthesized via in situ polymerization, showing a hyper-branched structure and an excellent synergistic effect with the nonionic fluorocarbon surfactant to break the water lock. The molecular structure, fluorescent property, and micromorphology of the PTQs were obtained. The surface activity and wettability alteration of rock are discussed. Results show that PTQs have zwitterionic hydrophilic groups and the hydrophobic structure of long-chain groups on their molecular structure. PTQ fluid, with a median particle size of 3.6 nm, showed strong green fluorescence and had excellent dispersibility in 50,000 mg/L of standard saline fluid at 120 °C. Additionally, the surface tension decreased to 18.6 mN/m at a PTQ concentration of 0.08%. At a 0.1% concentration, PTQ fluid altered the water wettability of tight sandstone to 67.2°, which resulted in lower capillary resistance. Furthermore, the surfactant (PHPE) had a good synergistic effect with the PTQs to decrease surface tension and alter the wettability of the sandstone surface, leading to lower surface tension and significant amphiphobicity. The strong surface activity of PTQs results from their specific molecular structure, which enables electrostatic attraction, quantum size effects, hydrogen bonding, and van der Waals forces between the inter-polar molecules of PTQs and the surface of sandstone to forcefully eliminate the water lock effect. This study offers key guidance for the development of a high-performance water-lock-breaking agent and application of titanium quantum dots in tight gas reservoirs. Full article

Understanding the adsorption of organic pollutants onto microplastics in aqueous environments is crucial for assessing their environmental behavior and ecological risks. Herein, we used density functional theory (DFT) computations to simulate the aqueous adsorption of 54 organic compounds onto three representative microplastics, namely polyethylene (PE), polyoxymethylene (POM), and polyvinyl alcohol (PVA). Afterwards, based on theoretical molecular structural descriptors, we developed six quantitative structure activity relationship (QSAR) models based on datasets of 43 and 54 organic compounds, respectively. The results demonstrated that the oxygen-containing POM and PVA microplastics exhibited weaker adsorption in the aqueous phase compared to that in the gas phase. Furthermore, it revealed that the electron-rich atoms, van der Waals volumes and molecular polarizability exert substantial effects on the adsorption process on microplastics in water. These robust QSAR models can enable the prediction of adsorption energies for various organic pollutants on microplastics, which can offer a rapid approach for generating adsorption data. Moreover, the insights into adsorption mechanisms can provide a theoretical basis for designing modified or alternative plastics with lower environmental risks. Full article

Persimmon polyphenols (PP) are natural polyphenols with high reactivity and strong deodorization potential; however, their practical application in odor control is limited by their poor solubility. In this study, natural deep eutectic solvents (NADESs) were employed for the green extraction of PP, and the capabilities of extracts on the removal of ammonia (NH₃) and hydrogen sulfide (H₂S) were investigated. In addition, the underlying mechanisms were explored by integrating spectroscopic analysis, molecular dynamics simulations, and quantum chemical calculations. The results showed that chloride-citric acid (CC-CA) was the optimal system in both PP extraction and sustained NH₃ removal, while the betaine-urea (B-U) system was more effective for H₂S removal. NH₃ removal was governed by acid-base neutralization, with the resulting ammonium species being further stabilized within the PP-regulated NADES hydrogen-bond network. In contrast, H₂S interacted with the solvent network not only through acid-base neutralization but also via Van der Waals forces and hydrophobic contacts. Our data supported that NADESs enhanced the deodorization performance of PP through cooperative microenvironment regulation rather than irreversible chemical conversion. This work highlighted that NADESs could not only function as highly efficient extraction media for polyphenols, but also active platforms for enhancing selective gas-capture capability for polyphenols. Furthermore, it provided a new strategy for the rational design of green, persimmon-derived deodorants. Full article

Dry gas reservoirs play a pivotal transitional role in meeting the net-zero target worldwide. Accurate modelling and simulation of this energy source require fast and reliable prediction of the gas compressibility factor (Z-factor). The experimental measurements of Z-factor are the most reliable source; however, they are expensive and time-consuming. This makes developing accurate predictive models essential. Traditional methods, such as empirical correlations and Equations of States (EoSs), often lack accuracy and computational efficiency. This study aims to address these limitations by leveraging the predictive power of machine learning (ML) techniques. Hence in this study three ML models of Artificial Neural Network (ANN), Group Method of Data Handling (GMDH), and Genetic Programming (GP) were developed. These models were trained on a comprehensive dataset comprising 1079 samples where pseudo-reduced pressure (Ppr) and pseudo-reduced temperature (Tpr) served as input and experimentally measured Z-factors as output. The performance of the developed ML models was benchmarked against two cubic EoSs of Peng–Robinson (PR) and van der Waals (vdW), and two semi-empirical correlations of Dranchuk-Abou-Kassem (DAK) and Hall and Yarborough (HY), and recent developed ML based models, using statistical metrics of Mean Squared Error (MSE), coefficient of determination (R²), and Average Absolute Relative Deviation Percentage (AARD%). The proposed ANN model reduces average prediction error by approximately 70% relative to the PR equation of state and by over 35% compared with the DAK correlation, while maintaining robust performance across the full Ppr and Tpr of dry gas systems. Additionally paired t-tests and Wilcoxon signed-rank tests performed on the ML results confirmed that the ANN model achieved statistically significant improvements over the other models. Moreover, two physical equations using the white-box models of GMDH and GP were proposed as a function of Ppr and Tpr for prediction of the dry gas Z-factor. The sensitivity analysis of the data shows that the Ppr has the highest positive effect of 88% on Z-factor while Tpr has a moderate effect of 12%. This study presents the first unified, statistically validated comparison of ANN, GMDH, and GP models for accurate and interpretable Z-factor prediction. The developed models can be used as an alternative tool to bridge the limitation of cubic EoSs and limited accuracy and applicability of empirical models. Full article

The orbital two-channel Kondo (2CK) effect is one of the crucial systems with non-Fermi liquid (NFL) behavior. But the full three-regime transport evidence has never been observed in one sample. Here, all three resistive regimes for the orbital 2CK effect induced by two-level systems (TLSs) have been observed in the van der Waals ferromagnet Fe₃GaTe₂. Electron behavior undergoes a continuous transition from electron scattering to NFL behavior, and subsequently to Fermi liquid behavior. The magnetic field does not affect any regimes, indicating the nonmagnetic origin of the TLSs in Fe₃GaTe₂. In addition, instead of topological Hall, the slope of a linear negative magnetoresistance is related to spin-magnon scattering and could be utilized to infer the emergence of spin textures. Our findings indicate that Fe₃GaTe₂ may be an ideal platform to study electron correlation and topological phenomena. Full article

Biodegradable starch-based films often suffer from insufficient mechanical strength, which limits their practical applications. To enhance film performance, this study optimized the preparation of composite thermoplastic starch (CTPS) films composed of corn starch, sorbitol, whey protein isolate (WPI), and gallic acid (GA). The optimized formulation—0.074 g/mL corn starch, 47.5% sorbitol, 5.6% WPI, and 2.0 mg/mL GA—yielded films with a tensile strength of 3.11 ± 0.31 MPa and an elongation at break of 43.35 ± 0.69%, achieving a desirable balance between flexibility and strength. Mechanistic investigations using in situ Fourier-transform infrared spectroscopy (FTIR), low-field nuclear magnetic resonance (LF-NMR), confocal laser scanning microscopy (CLSM), and molecular docking revealed a ternary interaction system among starch, WPI, and GA. These components primarily interacted through hydrogen bonding and van der Waals forces. Such non-covalent interactions enhanced the short-range molecular ordering of the starch matrix, stabilized the secondary structure of WPI, and facilitated water redistribution during film formation. The resulting interaction network among starch, proteins, and polyphenols significantly improved the mechanical properties and antioxidant capacity of the CTPS films. Full article

This study presents a computational tool for analyzing gas mixtures resulting from the integration of biomethane and hydrogen into natural gas networks. It calculates key properties, such as relative density, higher heating value and Wobbe index, based on composition, temperature and pressure, using the van der Waals equation to model real gas behavior. The tool also offers interactive 3D visualizations to explore how these properties vary under different conditions. With prediction errors below 0.5% at 20 atm, it provides a reliable basis for assessing technical feasibility, regulatory compliance and energy efficiency in the integration of alternative gases into existing networks. Full article

Mesoporous materials have attracted increasing attention due to their ordered pore systems; tunable surface chemistry; and versatile applications in catalysis, adsorption, and environmental technologies. Among them, SBA-15 stands out for its large surface area, uniform mesopores, and high hydrothermal stability, which make it a promising platform for gas adsorption and mass transport studies. This review examines the functionalization of SBA-15 through strategies such as post-synthesis grafting and co-condensation, focusing on the introduction of amines, thiols, and organometallic species that enhance selectivity, adsorption capacity, and thermal stability. The discussion integrates classical diffusion models, including Fickian and Knudsen transport, with more advanced approaches such as the Maxwell–Stefan formalism, to describe molecular transport within mesoporous networks and highlight the role of van der Waals interactions in gas capture processes. Special emphasis is placed on the relationship between structural features and diffusive behavior, supported by recent advances in computational modeling and spectroscopic validation. Applications in CO₂ capture, heterogeneous catalysis, drug delivery, and environmental remediation are critically assessed to illustrate the versatility of functionalized SBA-15. This review concludes by outlining future perspectives on the rational design of hierarchical and multifunctional mesoporous materials for clean energy conversion, pollutant removal, and biomedical applications. Full article

The gas equation of state (EOS) serves as a critical tool for analyzing the thermal effects within the hydrogen storage tank during refueling processes. It quantifies the dynamic relationships among pressure, temperature and volume, playing a vital role in numerical simulations of hydrogen refueling, the development of refueling protocols, and ensuring refueling safety. This study first establishes a lumped-parameter thermodynamic model for the hydrogen refueling process, which combines a zero-dimensional gas model with a one-dimensional tank wall model (0D1D). The model’s accuracy was validated against experimental data and will be used in combination with different EOSs to simulate hydrogen temperature and pressure. Subsequently, parameter values are derived for the van der Waals EOS and its modified forms—Redlich–Kwong, Soave, and Peng–Robinson. The accuracy of the modified forms is evaluated using the Joule–Thomson inversion curve. A polynomial EOS is formulated, and its parameters are numerically determined. Finally, the hydrogen temperatures and pressures calculated using the van der Waals EOS, Redlich–Kwong EOS, polynomial EOS, and the National Institute of Standards and Technology (NIST) database are compared. Within the initial and boundary conditions set in this study, the results indicate that among the modified forms for van der Waals EOS, the Redlich–Kwong EOS exhibits higher accuracy than the Soave and Peng–Robinson EOSs. Using the NIST-calculated hydrogen pressure as a benchmark, the relative error is 0.30% for the polynomial EOS, 1.83% for the Redlich–Kwong EOS, and 17.90% for the van der Waals EOS. Thus, the polynomial EOS exhibits higher accuracy, followed by the Redlich–Kwong EOS, while the van der Waals EOS demonstrates lower accuracy. This research provides a theoretical basis for selecting an appropriate EOS in numerical simulations of hydrogen refueling processes. Full article

This study presents a theoretical investigation of platinum-modified single-wall carbon nanotubes (SWCNTs) of types (6.0) and (6.6) for their potential application as gas sensor materials. Quantum chemical calculations using density functional theory (DFT) were performed to evaluate the interaction mechanisms with carbon monoxide (CO) and carbon dioxide (CO₂) molecules. The results revealed that pristine SWCNTs exhibit weak and unstable interactions with CO and CO₂, indicating limited sensing capabilities. However, the modification with platinum atoms significantly enhanced their adsorption properties. The most energetically favorable configuration was found when the platinum atom was located at the center of a C–C bond on the SWCNT surface, ensuring the stability of the metal-functionalized system. The Pt-modified SWCNTs exhibited stable sorption interactions with CO and CO₂, characterized by weak van der Waals forces, enabling the reusability of the sensor without contamination. Additionally, the adsorption of these gas molecules induced changes in the band gap of the nanocomposite system, indicating a variation in conductivity upon gas exposure. The distinct band gap changes for the CO and CO₂ adsorption suggest the selectivity of the sensor towards each gas. Overall, the results demonstrate that platinum modification effectively enhances the sensing performance of SWCNTs, paving the way for the development of highly sensitive and selective nanosensors for CO and CO₂ detection based on changes in electronic properties upon gas adsorption. Full article

Hexagonal boron nitride (h-BN) possesses a unique combination of a wide bandgap, high thermal conductivity, and chemical inertness, making it a key insulating and thermal management material for advanced electronics and nanocomposites. However, its intrinsic hydrophobicity and strong interlayer van der Waals forces severely limit exfoliation efficiency and dispersion stability, particularly in scalable liquid-phase processes. Here, we report a synergistic exfoliation strategy that integrates acid-induced hydroxylation with gallium (Ga) intercalation to achieve high-yield (>80%) production of ultrathin (<4 nm) hydrophilic h-BN nanosheets. Hydroxylation introduces abundant -OH groups, expanding interlayer spacing and significantly increasing surface polarity, while Ga intercalation leverages its native Ga₂O₃ shell to form strong interfacial interactions with hydroxylated basal planes. This oxide-mediated adhesion facilitates efficient layer separation under mild sonication, yielding nanosheets with well-preserved lateral dimensions and exceptional dispersion stability in polar solvents. Comprehensive characterization confirms the sequential chemical and structural modifications, revealing the crucial roles of hydroxylation-induced activation and Ga₂O₃ assisted wettability enhancement. This combined chemical activation–soft metallic intercalation approach provides a scalable, solution-processable route to high-quality h-BN nanosheets, opening new opportunities for their integration into dielectric, thermal interface, and multifunctional composite systems. Full article

With the rapid development of hydrogen fuel cell vehicles, the research on the throttling effect of high-pressure hydrogen is crucial to the safety of hydrogen circulation systems for fuel cells. This paper studies the Joule-Thomson coefficients (${\mathrm{\mu }}_{\mathrm{J}\mathrm{T}}$) of ten gas state equations. The four equations, Van Der Waals (VDW), Redlich-Kwong (RK), Soave-Redlich-Kwong (SRK), and Beattie Bridgeman (BB), were selected for calculation. These were compared with the database of the National Institute of Standards and Technology (NIST), aiming to determine the optimal state equation under different temperature and pressure conditions. The empirical formula of the ${\mathrm{\mu }}_{\mathrm{J}\mathrm{T}}$ pressure and temperature was compounded, and the temperature rise effect was further calculated using the empirical formula of compounding. The results show that the calculated value of ${\mathrm{\mu }}_{\mathrm{J}\mathrm{T}}$ by using the VDW equation in the low-pressure range (0–2 MPa) is closer to the value in the NIST database with an error less than 0.056 $\mathrm{K}·{\mathrm{M}\mathrm{P}\mathrm{a}}^{-1}$. The tendency of ${\mathrm{\mu }}_{\mathrm{J}\mathrm{T}}$ described by the RK equation corresponds to the NIST database; meanwhile, the maximum error in the SRK equation is 0.143916 $\mathrm{K}·{\mathrm{M}\mathrm{P}\mathrm{a}}^{-1}$. The BB equation is more applicable within the pressure range of 20 to 50 MPa with a maximum error of 0.042853 $\mathrm{K}·{\mathrm{M}\mathrm{P}\mathrm{a}}^{-1}$. The fitting error of the empirical formula is within 9.52%, and the relative error of the calculated temperature rise is less than 4%. This research might provide several technical ideas for the study of the throttling effect of hydrogen refueling stations and the hydrogen circulation system of on-board hydrogen fuel cells. Full article

Addressing global energy and environmental issues calls for the development of effective photocatalysts capable of enabling solar-driven water splitting, a key route toward sustainable hydrogen generation. In this work, we conducted a detailed density functional theory (DFT) study on three bilayer van der Waals (vdW) heterojunctions, Ga₂SSe/GaP, Ga₂SSe/PtSSe, and Ga₂SSe/SnSSe, each explored in four distinct stacking configurations, with Ga₂SSe serving as the base monolayer. We assessed their structural stability, electronic properties, and optical responses to determine their suitability for photocatalytic water splitting. The analysis showed that Ga₂SSe/GaP and Ga₂SSe/SnSSe exhibit type-II band alignment, while Ga₂SSe/PtSSe displays a type-I alignment. Electrostatic potential profiles and Bader charge calculations identified SeGa₂S/SSnSe and SeGa₂S/SeSnS as direct Z-scheme systems, offering efficient charge carrier separation and robust redox potential. For effective water splitting, the band edges must straddle the water redox potentials. Our results indicate that configurations A and B in Ga₂SSe/GaP, along with C and D in Ga₂SSe/SnSSe, fulfill this requirement. These four configurations also exhibit strong absorption in both the visible and ultraviolet spectral ranges. Notably, configurations C and D of Ga₂SSe/SnSSe achieve high solar-to-hydrogen (STH) efficiencies, reaching 38.44% and 21.75%, respectively. Overall, our findings suggest that these direct Z-scheme heterostructures are promising candidates for water splitting photocatalysis. Full article

The development of deep coalbed methane (buried depth > 2000 m) in the Yan’an block of Ordos Basin is limited by low permeability, the pore structure of the coal reservoir, and the gas–water occurrence relationship. It is urgent to clarify the key control mechanism of pore structure on gas migration. In this study, based on high-pressure mercury intrusion (pore size > 50 nm), low-temperature N₂/CO₂ adsorption (0.38–50 nm), low-field nuclear magnetic resonance technology, fractal theory and Pearson correlation coefficient analysis, quantitative characterization of multi-scale pore–fluid system was carried out. The results show that the multi-scale pore network in the study area jointly regulates the occurrence and migration process of deep coalbed methane in Yan’an through the ternary hierarchical gas control mechanism of ‘micropore adsorption dominant, mesopore diffusion connection and macroporous seepage bottleneck’. The fractal dimensions of micropores and seepage are between 2.17–2.29 and 2.46–2.58, respectively. The shape of micropores is relatively regular, the complexity of micropore structure is low, and the confined space is mainly slit-like or ink bottle-like. The pore-throat network structure is relatively homogeneous, the difference in pore throat size is reduced, and the seepage pore shape is simple. The bimodal structure of low-field nuclear magnetic resonance shows that the bound fluid is related to the development of micropores, and the fluid mobility mainly depends on the seepage pores. Pearson’s correlation coefficient showed that the specific surface area of micropores was strongly positively correlated with methane adsorption capacity, and the nanoscale pore-size dominated gas occurrence through van der Waals force physical adsorption. The specific surface area of mesopores is significantly positively correlated with the tortuosity. The roughness and branch structure of the inner surface of the channel lead to the extension of the migration path and the inhibition of methane diffusion efficiency. Seepage porosity is linearly correlated with gas permeability, and the scale of connected seepage pores dominates the seepage capacity of reservoirs. This study reveals the pore structure and ternary grading synergistic gas control mechanism of deep coal reservoirs in the Yan’an Block, which provides a theoretical basis for the development of deep coalbed methane. Full article

The insulating rod of aramid fiber-reinforced epoxy resin composites (AFRP) is an important component of gas-insulated switchgear (GIS). Under complex working conditions, the high temperature caused by voltage, current, and external climate change becomes one of the important factors that aggravate the interface degradation between aramid fiber (AF) and epoxy resin (EP). In this paper, molecular dynamics (MD) simulation software is used to study the effect of temperature on the interfacial properties of AF/EP. At the same time, the mechanism of improving the interfacial properties of three nanoparticles with different properties (insulator Al₂O₃, semiconductor ZnO, and conductor carbon nanotube (CNT)) is explored. The results show that the increase in temperature will greatly reduce the interfacial van der Waals force, thereby reducing the interfacial binding energy between AF and EP, making the interfacial wettability worse. Furthermore, the addition of the three fillers can improve the interfacial adhesion of the composite material. Among them, Al₂O₃ and CNT maintain a large dipole moment at high temperature, making the van der Waals force more stable and the adhesion performance attenuation less. The Mulliken charge and energy gap of Al₂O₃ and ZnO decrease slightly with temperature but are still higher than AF, which is conducive to maintaining good interfacial insulation performance. Full article