Search Results (851)

The objective of this study is to develop and assess the feasibility of utilizing lotus (Nelumbo nucifera Gaertn.) leaf extract as a green corrosion inhibitor for copper in a sulfuric acid environment. The inhibitory efficacy was comprehensively evaluated using a multi-technique approach, incorporating electrochemical measurements, weight loss analysis, theoretical analysis, and surface morphological characterization. The experimental results demonstrate that the lotus leaf extract functions as an efficient corrosion inhibitor for copper, achieving an inhibition efficiency of 88.07% at 700 mg/L by effectively suppressing both cathodic and anodic corrosion processes. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) confirmed the protective effect, whereas X-ray photoelectron spectroscopy (XPS) and Fourier-transform infrared spectroscopy (FTIR) identified functional groups and surface interaction between metal and inhibitor. Theoretical calculations further confirmed the involvement of nitrogen (N) and oxygen (O) as the key active sites. Adsorption behavior adheres to the Langmuir isotherm model, involving both physical and chemical adsorption processes that inhibit the Cu⁺→Cu²⁺ oxidation reaction. This study demonstrates acid-resistant protection of copper using lotus leaf extract. Full article

With the shortage of natural aggregates and the massive accumulation of iron tailings (ITs) solid waste restricting the sustainable development of asphalt pavement engineering, replacing natural aggregates with ITs has become a promising low-carbon solution with prominent economic and social benefits. However, the poor interfacial adhesion between ITs and asphalt severely restricts the engineering application of tailings, and the micro-interaction mechanism at their interface still lacks systematic clarification, which is the key research gap addressed in this work. Different from conventional macro road performance tests, this study innovatively combined molecular dynamics (MD) simulation with microscopic characterization, including Fourier transform infrared spectroscopy (FT-IR) and atomic force microscopy (AFM), to comprehensively reveal the interfacial interaction mechanism between ITs and asphalt at the molecular and microscales. The results indicate that asphalt molecules exhibit higher aggregation concentration and diffusivity on Al₂O₃ and Fe₂O₃ surfaces than on SiO₂ surfaces, proving stronger interfacial interaction between asphalt and iron-rich oxide minerals. Moderate temperature optimizes the adhesion performance of asphalt with Al₂O₃ and Fe₂O₃, while the interfacial bonding of asphalt on CaCO₃ and SiO₂ weakens as temperature rises. The silane coupling agent KH-550 can effectively react with acidic minerals, SiO₂ minerals in ITs, which significantly increases the concentration, diffusion coefficient, and distribution uniformity of asphalt molecules at the interface. FT-IR results verify that the combination of ITs and asphalt mainly relies on physical adsorption without generating new chemical bonds. AFM tests further confirm that alkaline minerals improve the surface roughness of asphalt mastic, and KH-550 greatly enhances the micro-adhesion force of the interface. The novelty of this work lies in clarifying the mechanism of typical mineral components in ITs and revealing the modification enhancement law of silane coupling agent and alkali minerals at the micro level. This study provides a scientific theoretical support for the high-value engineering utilization of ITs in asphalt pavement, and offers a reference for optimizing the interfacial modification design of solid waste aggregate. Full article

Multiscale interface engineering has influenced the engineering of orthopedic and dental implants through the integration of macroscale architecture, micro-textured surfaces and nanoscale bio-cues. These characteristics help to increase mechanical stability and support early biological responses, as well as increase resistance to microbial colonization. Multiscale interface engineering also helps to explore fabrication schemes that facilitate load-sharing lattices and micro-roughened attachment zones, as well as immune-interactive nano-chemistry. In this study, the biological responses of protein adsorption, osteogenic differentiation, connective-tissue sealing, and macrophage polarization are investigated, together with functional barriers in stress transfer, fatigue resistance and biofilm control. New clinical data with regard to arthroplasty and dental implantology are reviewed to put these factors into perspective. Even though engineered surfaces are reliable in promoting early fixation and initial osseointegration, in the long term, their performance depends on the host’s biological variability, the mechanical forces of loading, coating integrity and peri-implant microbial pressure. Altogether, multiscale interface engineering is an evolving approach to enhancing the lifespan of implants and facilitating biologically sound skeletal and oral reconstruction. A structured literature search was conducted using PubMed, Web of Science, Scopus, and Google Scholar to identify studies published between 2000 and 2025. Approximately 320 articles were initially identified, of which about 140 relevant publications were selected for detailed review. Full article

This review surveys how nanoparticles and biomolecular nanosized structures interact with model membrane systems, and how these interfacial processes govern their performance in drug and gene delivery, antimicrobial strategies, biosensing, and nanotoxicology. The nanostructures covered include polymeric nanoparticles, lipid-based carriers, peptide nanostructures, dendrimers, and multifunctional hybrids. Model membranes span Langmuir monolayers, supported lipid bilayers, vesicles/liposomes across sizes, and emerging hybrid or asymmetric constructs that better approximate native complexity. Mechanistically, interactions follow recurrent routes—surface adsorption, bilayer insertion, pore formation, and lipid extraction/reorganization—regulated by particle size, morphology, charge, ligand architecture, and lipophilicity, in conjunction with membrane composition, phase state, curvature, and asymmetry. A multiscale toolkit links structure, mechanics, and dynamics: Langmuir troughs and Brewster Angle Microscopy map thermodynamics and mesoscale morphology; atomic force microscopy and quartz crystal microbalance with dissipation resolve nanoscale topography and viscoelasticity; fluorescence microscopy/spectroscopy reports on localization and packing; neutron and X-ray reflectometry quantify vertical structure; molecular dynamics provides atomistic pathways and design hypotheses. Historically, the field advanced from early monolayers and bilayers, through the fluid mosaic model, to raft microdomains and modern biomimetic systems, enabling increasingly realistic experiments. Key advances include cross-method integration linking experimental observations with image-based computational models; persistent debates concern the translation from simplified models to living membranes, the role of dynamic coronas, and scale/force-field limits in simulations. Future efforts should prioritize hybrid models incorporating proteins and asymmetric lipidomes, standardized reporting and reference systems, rigorous coupling of experiments with calibrated simulations and machine learning, and alignment with safety-by-design and regulatory expectations, thereby shifting interfacial measurements from descriptive observation to predictive design rules. Full article

Photocatalytic H₂O₂ synthesis emerges as a promising green substitute for the energy-intensive anthraquinone process, yet its efficiency is limited by rapid charge recombination and limited surface active sites in bulk polymeric semiconductors. Herein, we report a topology-directed strategy to tailor the interlayer interactions of graphitic carbon nitride (g-C₃N₄), yielding ultrathin nanosheets with optimized electronic structures. The resulting catalyst exhibits an exceptional H₂O₂ production rate of 1.34 mmol g⁻¹ h⁻¹ under visible light, surpassing bulk g-C₃N₄ by a factor of 2.48. Water contact angle measurements confirm the superior hydrophilicity of the engineered nanosheets, facilitating interfacial mass transfer, while in situ FTIR and EPR spectroscopies unravel that the abundant exposed active sites optimize the adsorption configuration of the key *OOH intermediate and promote the generation of •O₂⁻ and •OH radicals. Regarding charge transfer dynamics, in situ EPR trapping experiments and Kelvin probe force microscopy (KPFM) reveal that the attenuated interlayer coupling induces a robust internal electric field, effectively suppressing carrier recombination and prolonging the exciton lifetime by a factor of 1.249. This work establishes a quantitative structure–activity relationship between interlayer engineering and exciton dynamics, offering a reliable protocol for the rational design of high-performance molecular photocatalysts. Full article

The TiO₂-modified LaMnO₃ catalyst demonstrated outstanding catalytic performance across a broad pH range (4.2 to 10.0) and under various complex water conditions. It achieved complete degradation of the ibuprofen parent compound, attaining an 85.9% mineralization rate. The efficacy stems from the reversible Mn³⁺/Mn⁴⁺ redox couple. The ratio of Mn³⁺/Mn⁴⁺ was 3.9 for TiO₂-modified LaMnO₃, significantly higher than 1.2 for nanocast LaMnO₃. Experimental results and density functional theory revealed that La and Ti did not actively participate in the catalytic ozone reaction. Notably, the Mn³⁺/Mn⁴⁺ pair emerged as key drivers in the involvement of HO•, O₂•⁻, and ¹O₂ in the reactive oxygen species pathway. Notably, ozone exhibited preferential adsorption and activation on the (010) crystal face of the catalyst. A moderated reduction in interaction forces facilitated the Mn³⁺/Mn⁴⁺ redox cycle, resulting in increased production of reactive oxygen species. These findings contributed to the development of more efficient catalysts for environmental remediation. Full article

Coal-bed gas well production is too low to realize a highly efficient exploitation of the #8 coal seam in the Shanxi formation in the Nalin region. Based on the reservoir characteristics, the designed poly-aromatic-grafted silicon-quantum-dot-based desorption agent (PQS) has been developed. Then, the adsorption/desorption behavior of CBM on the coal surface under the influence of this active chemical has been studied, and the synergy effect with an anionic–nonionic surfactant to desorption of CBM has also been discussed. The results show that the developed poly-aromatic-grafted silicon quantum dot, with a median size of 4.9 nm and +5.6 mV of zeta potential in neutral condition, has a significant emission peak with 470 nm at the excitation of 380 nm and 150,000 mg/L of salinity resistance, which also generates a strong adsorption capacity on the coal surface. A promoting effect to desorption of CBM for PQS nanofluid is exhibited and the Langmuir pressure is obviously increased. However, when the PQS nanofluid is synergized with an anionic–nonionic surfactant, the desorption of CBM is further improved and the wettability of the coal surface is altered from 78.2° to 84.2°. The desorption rate for this compound system reached 65.3%. It can be found that combining the quantum size, π–π stacking, π–π conjugation, and the synergy effect between PQS nanofluid and surfactant fluid with the traditional intermolecular force has a stronger capacity for promoting desorption of CBM than the conventional desorption agent. This study provides guidance for the molecular design of the desorption agent for deep coal rock and the application of silicon quantum dots. Full article

This work provides an integrated experimental and computational evaluation of the cationic surfactant Quaternium-22 (Q-22) as a potentially eco-compatible corrosion inhibitor for carbon steel (CS) in 1 M hydrochloric acid. Gravimetric analysis and electrochemical techniques, including electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP), were employed over a temperature range of 20–50 °C. Q-22 exhibited mixed-type inhibition behavior, with efficiency rising to 97% at an optimal concentration of 277 μmol L⁻¹. Performance was concentration-dependent but diminished with increasing temperature, indicating partial inhibitor desorption at elevated temperatures. Thermodynamic evaluation confirmed a spontaneous adsorption process consistent with the Langmuir isotherm, involving a combined physisorption and chemisorption mechanism. Surface characterization via scanning electron microscopy (SEM), atomic force microscopy (AFM), contact angle (CA) measurement, and X-ray photoelectron spectroscopy (XPS) confirmed the formation of a coherent, hydrophobic inhibitor layer that substantially reduced surface roughness and corrosion damage. Theoretical investigations using density functional theory (DFT), natural bond orbital (NBO) analysis, and molecular dynamics (MD) simulations revealed strong adsorption energies and favorable electronic properties consistent with the inhibitor’s high experimental efficacy. Overall, the results demonstrate that Q-22 is a highly effective, eco-compatible corrosion inhibitor for CS in acidic environments, operating through a stable adsorptive film-forming mechanism. Full article

To address the decline in oxygen production capacity and the increase in specific energy consumption of portable vacuum pressure swing adsorption (VPSA) oxygen systems under high-altitude low-pressure conditions, a rotary-valve integrated VPSA numerical model based on a five-bed, ten-step cycle was established in this study and analyzed on the Aspen Adsorption platform. The results show that, under a trade-off between oxygen purity and recovery, an oxygen purity of 93.1% and an oxygen recovery of 27.8% can be achieved when the purge-valve flow coefficient is $6.67\times {10}^{-5}\mathrm{kmol}/(\mathrm{h}·\mathrm{bar})$. When the product-valve flow coefficient is $0.028\mathrm{mol}·{\mathrm{s}}^{-1}·{\mathrm{MPa}}^{-1}$ and the altitude increases from 3000 m to 4500 m, the oxygen production rate decreases by about 22%, while the specific energy consumption increases by about 32.4%. This indicates that the reduction in oxygen partial pressure has a significant effect on the separation driving force. As the product-valve flow coefficient increases from $0.010$ to $0.037\mathrm{mol}·{\mathrm{s}}^{-1}·{\mathrm{MPa}}^{-1}$, the oxygen production rate continuously increases and the specific energy consumption decreases at all altitude conditions. At an altitude of 3000 m, for example, the oxygen production rate increases from $0.12{\mathrm{m}}^3·{\mathrm{h}}^{-1}$ to $0.176{\mathrm{m}}^3·{\mathrm{h}}^{-1}$, while the specific energy consumption decreases from $3.58\mathrm{MJ}·{\mathrm{m}}^{-3}$ to $2.93\mathrm{MJ}·{\mathrm{m}}^{-3}$. The effect of feed flow rate on specific energy consumption shows a trend of first decreasing and then increasing. The minimum energy consumption is obtained in the range of 18–$20\mathrm{L}/\min$. These results provide a theoretical basis for parameter matching and energy-efficiency optimization of multi-bed rotary-valve VPSA systems under high-altitude conditions. Full article

Arsenic (As) contamination of soils is a critical environmental and geochemical concern, with its mobility and bioavailability largely controlled by molecular-scale interactions with soil minerals. This study investigates the adsorption behavior of arsenate [As(V)] and arsenious acid [As(III)] on major clay minerals to elucidate fundamental controls on As retention in soil and sediment systems. Molecular modeling approaches were employed to investigate these interactions. Density functional theory (DFT) calculations were performed on cluster models of illite, chlorite, montmorillonite, and kaolinite to evaluate adsorption configurations and binding energies of arsenate and arsenious acid. In addition, semiempirical (PM6) and classical force-field (UFF) methods were used to examine the influence of vermicompost-derived organic matter on arsenate-mineral interactions. Multiple adsorption configurations, including atop atom, bridge, three-fold filled, and three-fold hollow sites, were evaluated, and binding energies were calculated with correction for basis set superposition error. The results indicate that three-fold hollow sites are the most favorable, with As(V) binding energies of 60–65 kcal mol⁻¹ on illite, chlorite, and montmorillonite, reaching 75 kcal mol⁻¹ on kaolinite at a surface distance of 2.7 Å. In contrast, As(III) shows weaker and energetically flatter adsorption, with binding energies of 28–54 kcal mol⁻¹ and larger equilibrium distances of 3.2–4.0 Å. Modeling of vermicompost addition suggests a substantial reduction in arsenate binding on most clay minerals, except illite, indicating competitive or disruptive interactions at mineral surfaces. These findings provide quantitative, atomistic insight into mineral- and amendment-specific controls on As stabilization and mobility in soil and sediment systems. Full article

Reverse osmosis concentrate (ROC) contains relatively high levels of refractory organic pollutants, posing significant challenges due to its difficult treatment and high environmental risks. Therefore, efficient and convenient removal strategies are essential. In this study, a self-developed iron-modified activated carbon fiber (Fe-ACF) was employed as an adsorbent to remove organic pollutants from ROC. Additionally, response surface methodology (RSM) was applied to model the adsorption process, identify and evaluate key influencing parameters, and optimize operational conditions. The adsorption mechanisms and regeneration stability of Fe-ACF were also investigated. Kinetic analysis revealed that the adsorption process is predominantly governed by chemisorption, with intraparticle diffusion identified as the primary rate-limiting step. Isothermal adsorption studies demonstrated that the Langmuir–Freundlich model best describes the adsorption behavior, yielding a theoretical maximum adsorption capacity of 12.21 ± 0.80 mg/g. Thermodynamic analysis confirmed that the adsorption process is spontaneous, endothermic, and driven by an increase in entropy. The RSM optimization identified pH as the dominant factor. The optimal adsorption conditions were a pH of 4.18, a temperature of 34.63 °C, a stirring speed of 547.91 rpm, and an adsorbent dosage of 1.55 g/L. The adsorption mechanism involves hydrogen bonding, π–π interactions, surface complexation, and electrostatic forces. Fe-ACF exhibits competitive regeneration stability and structural integrity. In summary, Fe-ACF demonstrates significant potential as a treatment material for ROC. Full article

Coal gasification fine slag (CGFS), a major solid by-product of coal gasification, contains substantial unburned carbon. However, efficient carbon–ash separation during CGFS flotation is often restricted by its complex surface properties. This study aims to enhance the flotation performance of CGFS by introducing a confined-turbulence pulp conditioning system. To clarify the role of conditioning pretreatment, the coupled effects of conditioning time and hydrodynamic intensity were systematically investigated. Flotation experiments were conducted to compare the separation performance under different conditions. Additionally, collector adsorption tests, wrap-angle measurements, zeta-potential analysis, and X-ray photoelectron spectroscopy (XPS) were performed to reveal the underlying interfacial modification mechanisms. The results indicate that within an appropriate time window, the intensified turbulence and high shear forces can effectively remove surface impurities and strengthen particle–reagent collision and adhesion, thereby improving flotation selectivity and combustible recovery. Specifically, an optimal conditioning time of 80 s achieves the maximum combustible recovery. Conversely, excessive conditioning induces an over-shearing effect, which leads to reagent desorption and a subsequent deterioration in flotation performance. In conclusion, the confined-turbulence pulp conditioning strategy successfully restructures the surface properties of CGFS and enhances its flotation efficiency. These findings provide fundamental data and a feasible technical approach for intensifying the carbon–ash separation of CGFS. Full article

With ongoing development in the process industries, the accumulation of industrial inorganic solid wastes (IISWs) has become increasingly significant. IISWs are characterized by large volume and toxicity and pose challenges in treatment and control. IISWs from chemical processes mainly include red mud (RM), zinc slag, lithium slag (LS), electrolytic manganese residue (EMR), phosphogypsum (PG), water treatment sludge (WTS), sewage sludge, blast furnace slag (BFS), steel slag (SS), coal fly ash (CFA), coal gasification slag (CGS), copper smelting slag (CSS), and lead smelting slag (LSS). Having been chemically processed, they exhibit complex compositions that pose challenges for further utilization. In this paper, we comprehensively review the preparation of adsorbents from IISWs as raw materials, the applications of IISW-derived adsorbents, and their adsorption mechanisms. The obtained adsorbents include modified IISWs, zeolites, porous ceramics, and composite and hybrid adsorbents. The adsorption mechanisms, such as van der Waals forces, electrostatic interactions, and π–π interactions, contribute to the rapid adsorption kinetics and high adsorption capacity observed in these adsorbents. Full article

This study investigates the protective performance of a triazole-based Mannich base corrosion inhibitor, 4-((1,2,4-triazolyl)methyl) dibutylamine (TZMBA), on P110 carbon steel in dissolved oxygen environments. TZMBA was synthesized via a Mannich reaction, and its molecular structure was confirmed by Fourier transform infrared spectroscopy (FT-IR). The corrosion inhibition behavior and underlying mechanisms were systematically explored through weight loss measurements, surface characterization, and multiscale molecular simulations. Weight loss results indicated that TZMBA significantly mitigates the corrosion of P110 steel, with inhibition efficiency reaching 81.5% at 1.67 mmol/L and 82.0% at 2.14 mmol/L. Adsorption thermodynamic analysis revealed that the process follows the Langmuir isotherm model. The calculated standard Gibbs free energy ${∆G}_{ads}^0$ of −38.69 kJ/mol suggests a spontaneous, mixed-type adsorption mechanism involving both physisorption and chemisorption. Scanning electron microscopy (SEM) observations confirmed a marked reduction in surface degradation, characterized by suppressed corrosion products and minimized localized attack. X-ray photoelectron spectroscopy (XPS) further verified that TZMBA anchors to the metal surface through chemical coordination, forming a robust organic-inorganic composite film. From a theoretical perspective, frontier molecular orbital (FMO) analysis showed that TZMBA’s high E_HOMO and narrow energy gap facilitate efficient electron transfer. Combined Fukui function and molecular electrostatic potential (MEP) maps identified the nitrogen atoms in the triazole ring and amine group as the primary active sites. Furthermore, molecular dynamics (MD) simulations demonstrated that TZMBA molecules adopt a nearly parallel configuration on the Fe surface. The high negative interaction energy obtained from MD simulations confirms a strong binding affinity and a potent inherent driving force for the formation of a stable protective layer. Overall, the integration of experimental data and theoretical calculations establishes TZMBA as an effective inhibitor that provides superior protection by forming a stable, compact adsorption film on P110 carbon steel. Full article

Bioactive peptide coatings modulate cell–implant interactions on TiO₂ surfaces; however, most molecular-level studies of peptide adsorption are performed under low or fixed ionic conditions. Physiological environments exhibit non-negligible and variable electrolyte concentrations, so understanding ionic strength effects is crucial for designing effective peptide-functionalized titanium implants. An amorphous TiO₂ surface was generated from a crystalline rutile precursor and simulated in explicit water using classical molecular dynamics at nine NaCl concentrations. For each condition, seven independent simulations with different initial peptide placements/orientations were performed. Peptide backbone RMSD, minimum peptide–surface distance, and adsorption time ratio were analysed as functions of NaCl concentration. For both peptides, backbone RMSD remained stable and showed no statistically significant correlation with NaCl concentration. KRSR exhibited a significant increase in minimum distance with increasing NaCl concentration and a significant decrease in adsorption time ratio, indicating reduced persistence of close surface contact at higher salt levels. In contrast, RGD showed no significant dependence of either minimum distance or adsorption time ratio within the tested range. Within the limits of the applied force-field MD framework and the investigated NaCl range, KRSR adsorption on TiO₂ is more sensitive to ionic strength than RGD, consistent with the stronger electrostatic contribution for the net-positively charged KRSR motif. Full article