ABSTRACT Synergistic flooding using nanoparticles and surfactants is a viable strategy for chemical enhanced oil recovery (EOR), yet its underlying molecular‐scale mechanisms require clearer elucidation. This study utilizes molecular dynamics simulations to investigate the microscopic mechanisms governing nanoparticle–surfactant displacement behavior. Adsorption simulations of four distinct surfactants on quartz surfaces reveal that cetyltrimethylammonium bromide (CTAB) yields the highest adsorption energy (149.33 kcal mol −1 ). The incorporation of nanoparticles enhances the adsorption energy of sodium dodecylbenzene sulfonate (SDBS) from 118.26 to 135.57 kcal mol −1 , promoting the formation of a highly ordered interfacial layer. Subsequent pore‐scale displacement simulations demonstrate that in smooth channels, alkyl‐modified nanoparticles accelerate initial oil mobilization through hydrophobic interactions, driving a displacement distance beyond 320 Å, whereas carboxyl‐modified nanoparticles ensure stable displacement due to enhanced hydrophilicity. Under rough‐wall conditions, the alkyl‐modified variants display superior transportability by penetrating structural grooves, while the carboxyl‐modified nanoparticles induce a uniform interfacial perturbation that facilitates oil stripping. These results provide molecular‐level insights into how nanoparticle surface functionality regulates oil mobilization and highlight the potential of nanoparticle‐assisted surfactant flooding for enhanced oil recovery.
ABSTRACT Visible‐light‐driven photocatalysis has emerged as a promising strategy for the removal of persistent organic dyes from wastewater. In this study, a ternary g‐C 3 N 4 /BiVO 4 /MoO 3 heterostructure was synthesized via a sol–gel method and evaluated for the photocatalytic degradation of Rhodamine 6G (Rh‐6G) under visible‐light irradiation. They were characterized by XRD, FTIR, XPS, UV–vis, FESEM, TEM, and EDS. The incorporation of BiVO 4 and MoO 3 with g‐C 3 N 4 enhanced visible‐light absorption, promoted interfacial interaction among the constituent phases, and reduced the optical band gap to 2.48 eV, facilitating improved charge separation and photocatalytic performance. The optimized photocatalyst achieved a Rh‐6G degradation efficiency of 90.2% within 180 min. Radical scavenger experiments revealed that photogenerated holes were the dominant reactive species responsible for dye degradation. Mass spectrometric analysis indicated the progressive decomposition of Rh‐6G into lower‐molecular‐weight intermediates, suggesting its effective degradation pathway. The photocatalytic activity was strongly dependent on the initial solution pH, with the highest degradation efficiency observed under neutral conditions. The photocatalyst exhibited good structural stability and reusability for repeated photocatalytic cycles. These findings demonstrate that the g‐C 3 N 4 /BiVO 4 /MoO 3 ternary heterostructure is an efficient visible‐light‐responsive photocatalyst for the degradation of organic dyes and represents a promising material for sustainable wastewater treatment applications.
ABSTRACT Unexpected diarylaurones have been obtained by Montmorillonite K‐10 clay catalyzed reaction of benzyl‐2‐hydroxy‐4‐methoxy/ethoxyphenylketones and 4‐nitrobenzaldehyde using the base diethylamine via microwave‐assisted irradiation paving new way for the synthesis of aurones. Structural confirmation of all synthesized compounds was achieved by UV, FT‐IR, 1 H NMR, 13 C NMR as well as DEPT spectra.
ABSTRACT This review examines apatite formation on hydroxyapatite (HAp) based biomaterials in simulated body fluid (SBF), considering the combined effects of surface structure, synthesis conditions, chemical composition, and exposure time. It first explains apatite nucleation on charged HAp surfaces through ion exchange, amorphous calcium phosphate formation, and subsequent conversion into bone‐like nanocrystalline apatite. The second part examines how crystallinity, morphology, surface area, and hierarchical pore structure influence apatite formation on HAp‐based materials. Low crystallinity, nanoscale dimensions, and high porosity generally promote early nucleation, whereas highly crystalline HAp may support slower but more controlled growth of a stable apatite layer. The review compares hydrothermal, sol‐gel, wet precipitation, and biomimetic synthesis routes, together with processing variables such as pH and temperature, that govern phase purity, defect density, and morphology. It also evaluates stoichiometric, calcium‐deficient, and ion‐substituted HAp containing Sr, Mg, Mn, Zn, Ti, and graphene‐based phases, emphasizing their effects on dissolution, reactivity, and bioactivity. A time‐resolved overview of apatite development from 0 to 28 days is presented, covering induction, rapid growth, maturation, crystallinity, carbonate incorporation, and Ca/P evolution. Finally, limitations in current SBF protocols are highlighted, and standardized, data‐driven approaches are recommended for improved clinical relevance and mechanistic interpretation.
ABSTRACT This work presents a straightforward and rapid one‐step hydrothermal method for creating concentration‐dependent nanostructures, demonstrating the promise of cadmium oxide (CdO) nanopowders as useful electrode materials for energy storage applications. Concentration‐dependent nanostructures were successfully synthesized via a hydrothermal method and systematically investigated for their electrochemical energy storage properties. Structural analysis confirmed phase formation corresponding to JCPDS card no. 65‐2908, with an average crystallite size of 13 nm, indicating the formation of well‐defined nanocrystalline material. FESEM analysis revealed a uniformly dispersed and tightly packed granular morphology, while EDX confirmed the elemental composition of 75.99% cadmium and 24.01% oxygen. Optical characterization using UV–visible spectroscopy showed a narrow band gap of 1.35 eV, suggesting enhanced electrical conductivity, and contact angle measurements indicated a hydrophobic surface with a value of 105°. Electrochemical performance evaluated through cyclic voltammetry (CV) and chronopotentiometry (CP) demonstrated a high specific capacitance of 315.6 F/g from CP and 622.12 F/g from CV measurements. Additionally, the electrode exhibited a remarkable specific energy of 438.36 Wh/kg and specific power of 20.31 kW/kg, confirming excellent supercapacitor behavior. The BET results confirm the mesoporous nature of the synthesized material with a Type IV isotherm, H3 hysteresis loop, and moderate surface characteristics.
ABSTRACT The fused heterocycle 8a‐(hydroxymethyl)hexahydro‐3 H ‐oxazolo[ 3,4‐a ]pyrazin‐3‐one ( 9 ) represents a promising, future ready scaffold for medicinal chemistry with potential applications in drug discovery. Despite its high‐value, late‐stage modifications and broader exploration of this scaffold in drug discovery has been hindered by limited synthetic access. Herein, we report the development of a fast and metal‐free synthetic route to compound 9 , enabling its rapid integration into drug development pipelines.
ABSTRACT The mixed‐metal orthophosphate BaNb 0 . 5 Al 0 . 5 (PO 4 ) 2 (FA59) was synthesized by a conventional solid‐state method and evaluated as a corrosion inhibitor for mild steel in 1.0 M HCl solution. The inhibition performance was investigated using potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), thermodynamic analysis, adsorption isotherms, and SEM/EDS surface characterization. FA59 exhibited excellent corrosion inhibition efficiency, reaching 96.3% at 400 ppm . EIS results showed a significant increase in charge‐transfer resistance and a decrease in double‐layer capacitance, while polarization measurements revealed a substantial reduction in corrosion current density, indicating that FA59 acts as a mixed‐type inhibitor . Thermodynamic analysis demonstrated an increase in the activation energy of the corrosion process in the presence of FA59. Adsorption followed the Langmuir isotherm (R 2 = 0.9996), with a Gibbs free energy of adsorption of −17.7 kJ mol − 1 , indicating spontaneous physisorption. SEM/EDS observations confirmed the formation of a compact protective film enriched with Ba, Nb, Al, and P species on the steel surface. These findings demonstrate that FA59 is a highly efficient and environmentally friendly inorganic corrosion inhibitor with promising potential for protecting mild steel in acidic environments.
ABSTRACT There is an urgent demand for efficient adsorbents to remove persistent organic pollutants from wastewater. Unlike previous protein‑based composites used mainly for metal cation separation, this study develops a positively charged amyloid‑like lysozyme@chitosan composite (PTL@CS) by incorporating chitosan into lysozyme, specifically targeting anionic dyes such as Congo red (CR). PTL@CS exhibits a stable structure enriched with synergistic functional groups (e.g., carboxyl, hydroxyl, amino) and demonstrates amyloid‐like aggregation, confirmed by thioflavin T (ThT)/8‐Anilino‐1‐naphthalenesulfonic acid (ANS) fluorescence assays, Fourier transform infrared (FTIR), and laser scanning confocal microscopy (LSCM). The material achieves exceptional CR adsorption capacity (up to 801 mg·g − 1 ), fitting the pseudo‐second‐order kinetics and the Langmuir isotherm models, indicating chemisorption‐dominated monolayer adsorption. PTL@CS maintains high adsorption efficiency under acidic to neutral pH conditions as well as in complex ionic environments, exhibits excellent reusability, and shows low cytotoxicity toward IMR‑90 and human umbilical vein endothelial cells (HUVEC). These attributes underscore its potential as a sustainable, selective, and biocompatible adsorbent for next‐generation water purification.
ABSTRACT Carbon dioxide (CO 2 ) adsorption and separation are of considerable interest for the development of energy‐efficient and low‐carbon technologies. In this work, an amine‐based modification strategy was adopted to enhance the CO 2 separation performance of polyimide (PI) mixed matrix membranes (MMMs). MOF‐74 (Zn) and its amine‐functionalized derivative (MOF‐74 (Zn)‐NH 2 ) were incorporated into PI matrices to fabricate MMMs. The introduction of the amino group was intended to improve the interfacial compatibility between MOF‐74 and the polymer matrix while simultaneously enhancing CO 2 affinity. Experimental results reveal that at a filler loading of 10 wt%, the CO 2 permeability and CO 2 /N 2 selectivity of MOF‐74 (Zn)/PI membranes increased to 3.35 times (20.21 Barrer) and 1.65 times (31.09), respectively, compared with pristine PI membranes. Notably, MOF‐74 (Zn)‐NH 2 /PI membranes exhibited further enhancement, reaching 4.04 times (24.37 Barrer) in permeability and twofold (37.62) in selectivity. These improvements can be ascribed to enhanced interfacial compatibility and preferential CO 2 interactions induced by amino functionalization. Overall, this work demonstrated that MOF‐74 (Zn) and its amine‐functionalized variants are promising fillers for the fabrication of high‐performance MMMs for CO 2 separation.
ABSTRACT The cycloaddition of CO 2 with epoxides to form cyclic carbonates offers a sustainable route for CO 2 utilization. Metallophthalocyanines (MPc) are promising catalysts due to their cost‐effectiveness and stability, yet existing MPc‐based catalysts often require cocatalysts or complex synthesis. In this study, we develop a one‐step strategy to synthesize AlPc‐based hypercrosslinked ionic polymers that combine Lewis acidic AlPc sites and ionic functionalities. This approach eliminates multistep processes while achieving high CO 2 capture and conversion efficiency. The optimized ionic polymers exhibit excellent catalytic performance for CO 2 conversion to cyclic carbonates with TOF up to 29,412 h −1 , ranking among the most efficient polymer‐based catalysts for CO 2 cycloaddition. Moreover, the catalysts maintain robust performance even under simulated flue gas conditions, underscoring their potential for practical industrial applications. This work provides a scalable, simplified design for robust CO 2 conversion catalysts, advancing industrial applications of ionic polymer.
ABSTRACT This study investigated the synthesis of silver‐palladium alloy nanowires (AgPd NWs) and their diverse application capabilities. Using silver nanowires as templates, AgPd NWs with a high aspect ratio were synthesized, and their applications as catalysts and in surface‐enhanced Raman scattering (SERS) detection were systematically investigated. Using CTAB as a surfactant, ascorbic acid as a reducing agent, and sodium chloropalladate as the palladium source, the AgPd bimetallic alloy nanowire structures with rough surfaces were formed. AgPd NWs exhibited excellent catalytic activity in the reduction of 4‐nitrophenol, primarily attributable to the electronic synergy between silver and palladium, and the high specific surface area afforded by the nanowire structure. Specifically, for 20 µL of AgPd NWs, the K nor = 2.6572 × 10 4 min −1 mmol −1 and TOF = 4.56 min −1 were obtained. Furthermore, large‐area monolayer films of AgPd NWs were assembled via interfacial self‐assembly. The monolayer films used as SERS substrates have excellent signal enhancement capability, signal uniformity, and stability. Experiments showed that the substrate enables sensitive detection of pesticides (e.g., thiram) with a detection limit as low as 10 −8 M. This indicates that AgPd nanowire material holds broad application prospects in fields such as environmental monitoring, catalytic reaction processes, and food safety detection.
ABSTRACT The discovery of environmentally compatible antipathogenic molecules is increasingly important for sustainable crop protection. Computational chemistry and artificial intelligence (AI) provide powerful frameworks for accelerating the identification and mechanistic evaluation of bioactive molecules derived from plants and beneficial microorganisms. This review critically examines computational strategies for discovering antifungal, antibacterial, anti‐oomycete, antiviral, and nematicidal molecules, encompassing molecular‐target selection, protein structure prediction, binding‐site analysis, ligand preparation, virtual screening, molecular docking, molecular dynamics simulations, free‐energy calculations, and AI/machine‐learning‐assisted approaches. Particular attention is given to the molecular interactions of natural products and microbial metabolites with virulence‐associated proteins, effectors, signaling proteins, and essential metabolic enzymes of phytopathogens. Representative molecules, including trioxsalen, dihydroartemisinin, triamcinolone acetonide, 2,4‐di‐tert‐butylphenol, glafenine, hippuric acid, surfactin, and nicotinamide mononucleotide, illustrate the chemical diversity of emerging candidates. Current limitations associated with docking scores, protein flexibility, target validation, simulation protocols, and insufficient experimental validation are critically assessed. Integrating AI‐enabled molecular modeling with rigorous thermodynamic analyses and biological validation offers a promising route from computational screening toward chemically defined, target‐specific, and sustainable crop‐protection agents.
ABSTRACT Rising organic water pollution risks public health and ecology, requiring low‐energy solutions. Tribocatalysis is promising, yet systematically designing affordable, efficient catalysts is still a major challenge. In this study, we report a phase engineering strategy to fabricate Al 2 O 3 tribocatalysts with tailored crystalline structures via hydrothermal synthesis followed by gradient calcination. Systematic investigations reveal that the sample calcined at 1050°C (AO‐1050), comprising coexisting γ‐Al 2 O 3 , θ‐Al 2 O 3 , and embryonic α‐Al 2 O 3 phases, exhibits exceptional tribocatalytic performance, achieving complete degradation of Rhodamine B within 8 h under magnetic stirring. The superior activity originates from the synergistic effects of well‐defined mesoporous architecture and abundant unsaturated tetrahedral Al sites (Al[IV], 30.6%) generated at the γ‐to‐θ phase transition boundary. These coordinatively unsaturated sites serve as efficient electron donors, as evidenced by the highest triboelectric voltage output when undergoing contact‐separation with polytetrafluoroethylene (PTFE). Mechanistic studies identify holes (h + ) as the dominant reactive species, supplemented by superoxide (·O 2 − ) and hydroxyl (·OH) radicals. Notably, AO‐1050 demonstrates excellent stability over four consecutive cycles with >90% efficiency retention, while maintaining structural integrity. This work establishes a phase‐controlled paradigm for designing high‐performance tribocatalysts and provides a sustainable, cost‐effective solution for water pollution remediation utilizing ambient mechanical energy.
ABSTRACT We describe a novel and efficient protocol for the synthesis of trifluoroethyl‐functionalized spiro‐oxindole 1,2,4‐oxadiazoles via a 1,3‐dipolar (3+2) cycloaddition reaction of in situ generated nitrile oxides from hydroxy imidoyl chlorides with N‐2,2,2‐trifluoroethyl isatin ketimines. The nitrile oxides were generated in situ under basic conditions, and the reaction proceeded smoothly under mild conditions to afford the desired products in good to excellent yields (up to 90%).
ABSTRACT Developing scalable and environmentally benign electrode materials with validated device‐level performance remains a key challenge in supercapacitor research. In this study, we report a solvent‐free reactive ball‐milling strategy followed by calcination to synthesize a mixed‐valence manganese oxide/g‐C 3 N 4 /N‐doped graphene nanocomposite (Mn x O y /g‐C 3 N 4 /NG). In this mechanochemical process, urea functions as a graphite‐exfoliating agent, nitrogen dopant, and precursor for graphitic carbon nitride, enabling the in situ formation of an integrated hybrid architecture. Structural and morphological analyses confirm the formation of exfoliated g‐C 3 N 4 and the uniform anchoring of mixed‐valence Mn 2 O 3 /Mn 3 O 4 nanoparticles on few‐layered, less‐defective N‐doped graphene. The synergistic combination of conductive graphene, redox‐active manganese oxides, and g‐C 3 N 4 enhances charge transport, provides abundant electroactive sites, and improves structural stability, resulting in excellent capacitive performance with no capacitance loss over 11,000 charge–discharge cycles. A flexible symmetric supercapacitor using a PVA‐KOH gel electrolyte delivers a specific capacitance of 119.8 F g −1 at 0.1 A g −1 , a maximum energy density of 16.6 Wh kg −1 , and a maximum power density of 1000 W kg −1 , while retaining 92.1% capacitance after 5000 cycles. The flexible device also powers a commercial digital timer, demonstrating the practical potential of this scalable mechanochemical strategy of graphene‐based electrode preparation for next‐generation wearable energy storage.
ABSTRACT As environmental protection regulations have become stricter, green corrosion inhibitors are in high demand for industrial acid pickling processes. In this work, Sambucus javanica extract (SJE) was developed using a green water‐based oscillatory extraction method, and its protective performance for Q420 steel in an acid medium was systematically elucidated. Electrochemical measurements demonstrated that SJE increases the double‐layer capacitance ( C dl ), enhances the charge transfer resistance ( R ct ), and suppresses both anodic and cathodic corrosion currents ( I corr ). The maximum inhibition efficiency reached 95.26% at 6.0 g/L and 293 K, and the steel's corrosion rate declined from 4.2121 mm/year to 0.1997 mm/year. Surface characterizations confirmed that SJE molecules adsorb onto the steel surface to form a dense protective film, significantly reducing surface roughness and inhibiting corrosive ion attack. The adsorption model analyses revealed that SJE exhibited spontaneous adsorption onto the steel surface by covering multiple reactive centers, and this process complied with the Langmuir model and involved intermolecular repulsive forces. Quantum chemical calculations revealed that SJE, which possesses abundant active sites and favorable electronic properties, facilitates the bonding process with the metal substrate. Molecular dynamics simulations further confirmed the stable adsorption of SJE on the Fe (110) surface with negative adsorption enthalpies.
ABSTRACT Sodium borohydride reduction of several derivatives of (1 S , 4 S )‐camphorquinone (CQ, 5 ), together with their oximes and hydrazones, has been analytically explored. During these studies, the reduction of (1 S , 4 S )‐CQ mono‐oxime ( 8 ) formed an unanticipated over‐reduced and deoxygenated product, recognized as the Z ‐diastereomer of (1 S , 4 R )‐epicamphor oxime ( 9A , [α] D 22 = (‐) 56°). This serendipitous transformation empowers the two‐step transformations of (1 S , 4 S )‐camphorquinone ( 5 ) to (1 S , 4 R )‐epicamphor oxime ( 9A ) in high overall yield. The diastereomeric preferences of (1 S , 4 S )‐CQ mono‐oxime ( 8 ), (1 S , 4 R )‐camphor oxime, and (1 S , 4 R )‐epicamphor oxime, along with their aroyl derivatives, were scrutinized by detailed NMR spectroscopic analysis. Further, Beckmann rearrangement of (1 S , 4 R )‐epicamphor oxime ( 8 ) and (1 S , 4 S )‐CQ mono‐oxime ( 9A ) under cyanuric chloride catalysis led to unprecedented C(2)–C(3) oxidative Beckmann fragmentation products 39 ([α] D 22 = (+) 25°) with 79% yield and nitrile aldehyde α‐camphoramic acid 30 ([α] D 22 = (+) 87°) with 83% yield respectively, whereas (1 S , 4 R )‐camphor oxime ( 19B ) underwent a Grob‐type fragmentation under similar conditions produced nitrile 25 ([α] D 22 = (+) 55°) as the only product over 90% yield. All three fragmentation products were obtained in excellent yields and in optically pure form, each containing two distinct functional groups, indicating their potential as valuable chiral building blocks for asymmetric synthesis.
ABSTRACT Benzimidazole represents one of the most extensively investigated nitrogen‐containing fused heterocyclic scaffolds owing to its unique structural features, synthetic versatility, and broad spectrum of biological and industrial applications. The presence of a benzene ring fused with an imidazole nucleus imparts remarkable physicochemical and pharmacological properties, making benzimidazole a privileged framework in medicinal chemistry, materials science, catalysis, and supramolecular chemistry. This review critically examines recent advances in the synthesis, reactivity, structure–activity relationships (SAR), and applications of benzimidazole derivatives. Various synthetic approaches, including classical condensation methods, transition‐metal‐catalyzed protocols, multicomponent reactions, microwave‐assisted synthesis, solvent‐free methodologies, and metal‐free organocatalytic routes, are comparatively evaluated with respect to efficiency, substrate scope, mechanistic features, scalability, and sustainability. Particular emphasis is placed on emerging catalytic strategies employing Earth‐abundant metals, recyclable catalysts, and carbon dioxide as a sustainable C1 feedstock. The review further analyzes the influence of N1, C2, and C5/C6 substitutions on biological activity, highlighting key SAR trends governing antimicrobial, anticancer, antiviral, anti‐inflammatory, antioxidant, antidiabetic, and neuroprotective properties. By integrating synthetic methodologies with biological and functional perspectives, this review provides a comprehensive and critical framework for understanding the current state of benzimidazole chemistry and identifies future directions for the development of sustainable and multifunctional benzimidazole‐based systems.
ABSTRACT The current work examines the design and thermal behavior of thermochromic stirring systems produced using hybrid additive manufacturing methods, specifically fused deposition modeling (FDM) and stereolithography (SLA). A bio‐nano composite containing silk fibroin and graphene nanoplatelets was integrated into polymer matrices to improve thermal conductivity and temperature‐responsive performance. The stirrer shaft was created using SolidWorks 2025 and evaluated through thermal simulations performed in ANSYS 2025 R2 to analyze temperature distribution along its length. FDM‐fabricated samples with surface‐applied thermochromic coatings were compared with SLA‐fabricated samples containing fully integrated composite materials. The results show that adding graphene nanoplatelets enhances thermal transport, while silk fibroin improves dispersion and structural integrity. The hybrid composite system exhibited quicker temperature response and more uniform heat distribution compared with traditional polymer‐based stirrers. The study emphasizes the benefits of integrating bio‐derived materials with nano‐fillers in additive manufacturing to create efficient thermochromic systems. The proposed strategy provides enhanced performance for applications in laboratory mixing, thermal monitoring, and sustainable smart material systems.
ABSTRACT An efficient and sustainable strategy was developed for synthesizing ethoxy‐functionalized Schiff's bases SB(1–7) through solvent‐free microwave‐assisted condensation using recoverable sulfated titania as a solid‐acid catalyst. The methodology afforded the target compounds in 95% yield within 6 min, while the catalyst was recovered and reused for four cycles with approximately 90% yield retention. The synthesized SB(1‐7) were characterized by FT‐IR and NMR spectroscopy, with the crystal structure of SB5 confirmed by single‐crystal X‐ray diffraction and Hirshfeld surface analysis. DFT calculations provided molecular‐level insights into the electronic structure, stability, reactivity, and substituent‐dependent properties of SB(1–7) . The study further integrated in vitro antibacterial and antifungal assays with molecular docking and ADMET/drug‐likeness analyses to correlate molecular structure with biological activity. SB2 exhibited the strongest predicted binding affinity toward the 1ACX target (‐7.85 kcal mol −1 ), whereas SB6 showed the strongest antibacterial activity against Staphylococcus aureus . Several derivatives also displayed notable antifungal activity, particularly against Candida albicans . Overall, this recyclable green protocol, combined with comprehensive structural, computational, and biological evaluation, provides a sustainable platform for the development and preliminary screening of ethoxy‐functionalized Schiff bases as potential antimicrobial candidates.
