The release of dyes, including congo red (CR), into water bodies poses a big challenge of water remediation for society and a pressing issue for the academicians and scientists to resolve. Herein, deep eutectic solvents (DES) comprised of choline chloride (ChCl) and ethylene glycol (EG) in different ratios (DES1 and DES2), respectively, have been designed. Further, the interactions of ChCl, DES1 and DES2 with the CR are being explored by computational calculations (density functional theory computation and molecular dynamics simulations). The DFT calculations revealed various non-covalent interactions occurring among the IL/DES and high negative binding energies. Further, the comparative affinity of dye towards water and DESs was analyzed by performing the MD simulation in a multiphase system (triphasic and biphasic systems). The relative affinity of the dye in DESs was analyzed by mean square deviation (MSD), Radial Density Function (RDF) and relative concentration analysis. To quantify the interaction between dye and DES, the interaction energy was calculated, which revealed DES2 as the most suitable for extraction of CR. Further, the DFT calculations for the DES2-CR system was performed with a higher level of theory to quantify its non-covalent interactions. Its binding mechanism was analyzed by non-covalent interaction analysis (NCI). The NCI analysis showed delocalization of electrons within the dye molecule as well as between DES and dye molecules. NCI analysis also confirmed the presence of hydrogen bonding, van der Waals and electrostatic interactions among the dye-DES system. Overall, this work supplied a promising and green DES for the binding of CR and its successful removal from wastewater.

This study introduces a new strategy for pesticide's (dinotefuran) detection by employing amino acid-based eutectic mixtures (EMs) with graphene oxide (GO). Unlike conventional modifiers, the EMs were systematically designed and screened through DFT calculations to get the best EM in a particular ratio (lysine-choline chloride, C12, that is in 2:1 ratio), offering tunable polarity, strong hydrogen bonding, and eco-friendly functionalization. The EMs were synthesized and characterized using spectroscopic techniques and thermogravimetric analysis. A high-dipole-moment EM (C12) was selected for non-covalent functionalization of GO. DFT results highlighted significant optimization energy and dipole moment in the GO-EM composite. Electrochemical studies showed the compostie, GO-EM has enhanced sensing ability towards dinotefuran , demonstrating reduced dipole moment and optimization energy. The low LOD (5.6 mu M) highlights the high sensitivity of the GO-EM electrode for dinotefuran detection. The results from the tafel plot, and cyclic voltammograms collectively demonstrate that the ability of GO-in the electrochemical sensing of dinotefuran.

Wound healing is a vital and natural process that facilitates the repair of damaged skin and tissues throughout the body. To promote optimal healing, the wound environment needs to eliminate bacteria, allow oxygen exchange, maintain wetness, and encourage the growth of new cells. MXene-polymer composites have recently garnered attention due to the synergistic advantages of both components. MXenes are two-dimensional materials defined by strong electrical and thermal conductivity, adaptable surface chemistry, and excellent mechanical strength, whereas polymers provide flexibility, biocompatibility, and efficient film-forming capabilities. When combined, these materials produce hydrogels, films, and scaffolds that promote cell adhesion, suppress bacterial growth, and respond to external factors such as heat or photonic effects. This review examines the fundamentals of MXene and polymer chemistry, and the significance of surface interactions in healing efficacy. A summary of both computational methodologies, encompassing Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations, alongside experimental methods, is analyzed. The review additionally explores healing-related applications, which include wound dressings, tissue-engineering scaffolds, and self-healing hydrogels, highlighting their biological compatibility and safety. Unlike existing reviews, this work provides an integrated perspective by systematically correlating computational insights with experimental findings to elucidate structure–property–performance relationships in MXene–polymer systems for wound healing applications. This unified approach offers deeper mechanistic understanding and identifies key design strategies for next-generation biomedical materials.

This study presents a comprehensive investigation of the physicochemical and thermodynamic properties of a deep eutectic solvent prepared by the combination of choline chloride to levulinic acid at a molar ratio of 1:2, respectively. The thermal stability, a critical parameter governing the thermal behaviour of the prepared deep eutectic solvent (DES), was evaluated using Differential Scanning Calorimetry/Thermogravimetry analysis (DSC/TGA). Measurements of densities, speed of sound, and refractive indices were conducted for both the pure deep eutectic solvent and its binary mixtures with acetic acid and propanoic acid across the complete composition range of deep eutectic solvent at atmospheric pressure and different temperatures, ranging from 293.15 K to 313.15 K. The derived thermodynamic properties, including excess molar volumes, intermolecular free length, isentropic compressibilities, excess isentropic compressibilities, and refractive index deviations, were calculated to provide insights into the nature and strength of intermolecular interactions between the DES and acetic acid or propanoic acids. To further elucidate the intermolecular interactions, density functional theory (DFT) calculations complemented by non-covalent interaction (NCI) and reduced density gradient (RDG) analyses were performed on deep eutectic solvent (DES) and DES-carboxylic acid systems. The experimental data were successfully modelled using the Lorentz-Lorenz equation, demonstrating its reliability in predicting densities, refractive indices, and excess molar volumes.

ABSTRACT Nanomaterials play a crucial role in transforming energy devices into renewable energy storage devices, thanks to their small size and unique structural & electrical properties. The electrical, optical, and charge‐transfer properties of nanomaterials enable the design of innovative devices. High surface area and small size are the main characteristics of these materials that help to increase the efficiency of innovative renewable devices such as batteries and cells. Sol‐gel, hydrothermal, and vapor deposition are generally used for the synthesis of advanced nanomaterials. However, green approaches are mostly preferred for making these nanomaterials to protect the environment and achieve sustainability. Silicon nanowire anodes that can accommodate significant volume changes during cycling, leading to capacity exceeding 3500 mAh g − 1 and a noticeably longer cycle life compared to traditional graphite. 2D MXene (TiC 2 T x ) nanosheets were prepared to produce electrodes with ultrahigh rate capability and high capacitance, suitable for rapid charge‐discharge cycles for grid frequency management. Based on their unique properties, these nanomaterials are selected for advancing energy storage devices. However, risk assessment, large‐scale manufacturing, and the long‐term stability of these nanomaterials remain challenging. This paper aims to analyze the properties of nanomaterials and their synthesis for the development of innovative energy storage devices.

The detection of pesticide residues, including cartap, is crucial because of their environmental persistence and possible effects on ecosystems and human health, hence requiring the establishment of straightforward and dependable analytical techniques. This study presents the development of a graphene–ZnO (Gr/ZnO) nanocomposite-modified electrode for the electrochemical detection of cartap using cyclic voltammetry (CV). The electrochemical response of cartap was assessed at bare, graphene, ZnO, and Gr/ZnO-modified electrodes. The bare electrode displayed an oxidation peak between 0.1 and 0.2 V, whereas graphene exhibited a peak at approximately 0.1 V. ZnO exhibited an oxidation peak at approximately 0.7 V, while the Gr/ZnO composite demonstrated a displaced peak at around 0.6 V, signifying the synergistic effect of graphene conductivity and ZnO surface activity. The sensor exhibited a limit of detection (LOD) of 187.56 μmol L−1 with excellent linearity (R2 = 0.99). Scan rate investigations indicated a surface-controlled mechanism, whereas Tafel analysis revealed unique charge transfer characteristics for the composite system. The electrode demonstrated satisfactory reproducibility, stability, and selectivity in the presence of interfering substances. Moreover, density functional theory (DFT) and adsorption analyses indicated a favorable interaction between cartap and the Gr/ZnO surface, elucidating the sensing mechanism. The investigation revealed that the Gr/ZnO composite provided an efficient and straightforward substrate for the electrochemical detection of cartap.

Nitrogen containing organic compounds especially five membered emerged as promising corrosion inhibitors towards mild steel (MS) in acidic media due to their effective corrosion inhibition efficacy and distinct structures. In search of new molecules, authors have synthesized two phenylhydrazone linked 1,2,3-triazole hybrids (PHT1 and PHT2) as corrosion inhibitors for mild steel via Cu(I)-catalyzed Huisgen's 1,3-dipolar cycloaddition and characterized them using various spectral methods such as FTIR, 1H-NMR, 13C-NMR, and HRMS. Further, their anticorrosive potential was studied by weight loss method, EIS and PDP measurements followed by DFT computations and molecular dynamics studies. The corrosion inhibition studies using gravimetric analysis suggested that PHT1 exhibited highest corrosion inhibition potential for mild steel at 298 K with efficiency (eta wL) of 97.05 %, while PHT2 is found to exhibit maximum inhibition of 96.60 % at 250 ppm concentration. Activation energy, enthalpy and entropy of activation supports the physisorption of these inhibitors on the mild steel surface through electrostatic interactions. Electrochemical impedance spectroscopy (EIS) measurements showed that PHT1 and PHT2 have corrosion inhibition efficiency of 96.81 % and 95.99 %, respectively, at 250 ppm concentration and found to be promising corrosion inhibitors. Further, PDP results showed that both compounds function as mixed type corrosion inhibitors and promisingly retards anodic dissolution and cathodic hydrogen production at the MS surface. DFT calculations indicated that the values of eta is relatively lesser, sigma is higher, that it means the proposed corrosion inhibitors are soft in nature and showed higher reactivity. The second-order Fukui analysis indicates the presence of multiple electrophilic as well as nucleophilic sites in both proposed corrosion inhibitors. Molecular dynamics (MD) simulations indicate the adsorption energy is higher for PHT1 than PHT2, indicating a stronger inhibition capability of the PHT2 molecule over the MS surface.

Conversion of agro-waste into an effective adsorbent was achieved via acid treatment and applied for the sequestration of DDT, DDD, and DDE pesticides from wastewater. FT-IR and SEM characterized the adsorbents. Adsorption experiments were conducted as a function of adsorbent weight (2-10 g), solution pH (3-9), contact time (30-180 min), and temperature (30-50 degrees C), under an adsorbent-packed column. Maximum adsorption efficiency of 98.6% was attained at pH 3.0, adsorbent weight of 5 g/100 mL and a temperature of 30 degrees C. Equilibrium adsorption data fitted well to Langmuir isotherms, with a maximum monolayer capacity of 22.4 mu g/ g and a correlation coefficient (R2 = 0.99). Pseudo-second-order kinetics best fitted the data, suggestive of a chemisorption process. The thermodynamic parameters data, Delta H and Delta G, established the exothermic and spontaneous nature. The DFT calculation of the pesticide molecules predicted a higher reactivity of DDT and DDD, exhibiting the most inert behaviour. The adsorption energy for the DDD molecule showed the strongest adsorption (-129.24 kcal/mol), as compared to DDT (-127.95 kcal/mol) and DDE (-17.04 kcal/mol). The differential behaviour of pesticide adsorption was further studied using Monte Carlo theory and molecular dynamics simulations, which reflect van der Waals interactions.

This review includes experimental and computational studies to give a systematic investigation of metal salts/ion interactions towards their adsorption processes with a variety of organic, inorganic, hybrid, and composite materials. Metal oxides, zeolites, clays, silica gels, functionalized graphene-based materials, protein, chitosan, polyaniline derivatives, and MXenes are among the materials examined. FTIR, XPS, SEM, TEM, XRD, BET analysis, and isotherm/kinetic modeling have been explored to explain adsorption mechanisms, which include electrostatic attraction, coordination chemistry, ion exchange, redox reactions, hydrogen bonding, and surface complexation. Material design is made possible by computational methods, especially density functional theory (DFT) computations and molecular dynamics (MD) simulations, that offer atomic-scale understanding of binding configurations, energy sites, and time-resolved conformational changes. Applications include environmental remediation, sensing, catalysis, and medicinal fields, including drug delivery. This review integrates experimental work with DFT and molecular dynamics simulations to provide a unified understanding of adsorption across organic, inorganic, polymeric, hybrid, and bio-based materials.

Clotting, or coagulation is the process by which blood turns from a liquid to a gel and forms a clot. Factor Xa (FXa) is essential for thrombin production in clot formation, but excessive thrombin can cause thrombosis. Chemical scaffolds, especially coumarins have shown their potential as potent, selective FXa inhibitors with promising anticoagulant properties. This work aims to investigate the potential of reduced coumarin-based structures as effective anticoagulants targeting FXa. Molecular docking and molecular dynamics simulations were explored to understand the interactions. Further, MM-PBSA simulations were performed to determine the change in energy for the formation of the complex. The binding affinity from docking studies for 8-ethyl-4-phenylchroman-2-one (CMPD227) with the 1NFY was found to be best and is -7.9 kcal/mol, and it was compared with the docking energy of 49 anticoagulant and antiplatelet drugs. RMSD and RMSF graphs were extracted from the MD simulations through GROMACS and AMBER and were compared. DFT calculation of the CMPD227 and key interacting residues has been performed. ADME analysis indicated favorable pharmacokinetic properties, including high absorption, moderate distribution, low central nervous system exposure, and controlled elimination, suggesting good oral bioavailability. Eigenvector analysis was used to highlight important atomic movements of the complex using principal component analysis, and flexible areas were found to be potential binding sites. The results of this study provide insightful information about the use of reduced coumarin-based FXa inhibitors as promising drugs in anticoagulant therapy.

A series of twenty-one benzofuran–triazole–tetrazole (BTT) conjugates was synthesized via Cu(I)-catalyzed click chemistry and fully characterized by FT-IR, NMR, and HRMS. The compounds were evaluated for in vitro antitubercular activity against Mycobacterium tuberculosis H37Rv, where series 12 derivatives showed superior potency over series 11, emphasizing the role of the acetamide linker. Notably, compound 12e exhibited the highest activity (MIC = 1.57 µg/mL), comparable to ethambutol, while 12g, 12b, and 12f also showed promising effects. Molecular docking studies targeting orotate phosphoribosyltransferase (PDB ID: 5HKF) indicated favorable binding interactions, with compound 12f showing the best affinity (−6.3 kcal/mol). DFT calculations (B3LYP/6-311G) provided insights into electronic properties, and molecular dynamics simulations confirmed the stability of the protein–ligand complex. Overall, these results identify BTT conjugates, particularly compound 12e, as promising candidates for antitubercular drug development.

The increasing levels of heavy metal ions in water systems pose significant environmental and health hazards, necessitating effective removal strategies. Various techniques are available for removing heavy metal ions, but adsorption is found to be a good alternative due to its cost-effectiveness and high efficiency. Different materials have been explored for the removal of heavy metal ions, but two-dimensional (2D) materials are particularly promising due to their high surface area, which enables the modification of functionality within the material and the introduction of additional functional groups. In addition to the adsorption, the removal of metal ions using 2D materials involves the formation of coordinate bonds. Coordinate bonding occurs between the various functional groups (–OH, –COOH, –SH, –NH2) in 2D materials and the vacant orbitals of metal ions. This review emphasizes both adsorption and coordination chemistry in the removal of heavy metal ions, such as Pb2+, Cd2+, Cr3+, and Hg2+. Authors have explored various 2D materials, including graphene derivatives, transition metal dichalcogenides (TMDs), layered double hydroxides (LDHs), MXenes, and metal-organic frameworks (MOFs), as well as their composites, in the removal of heavy metal ions. Furthermore, the mechanism of metal ion binding is discussed thoroughly, specifically in terms of electrostatic and coordination bonding. Moreover, some work on the exploration of computational tools has been discussed, and their importance in relation to experimental work is examined. A few patents on the removal of metal ions using 2D materials are discussed to determine their commercialization status. However, there is a need for new materials with higher efficiency, easy synthesis at the bulk level, and stability to remove heavy metal ions.

ABSTRACT Catalytic pyrolysis of polypropylene (PP) has been performed at low temperature using doped SnO 2 nanoparticles (NPs) as a sustainable approach. Ce doping into SnO 2 lattice causes a charge imbalance and distortion resulting in oxygen vacancies and defects yielding significant amounts of hydrogen and methane gases in contrast with pure SnO 2 . Carbonaceous material was detected on the catalyst surface and subjected to comprehensive analysis using various analytical methods. The reaction parameters (temperature, heating rate, and plastic‐to‐catalyst ratio) were systematically varied to maximize fuel generation, and the conditions yielding the highest output were identified. A maximum yield of hydrogen gas ∼26.91 mmol per gram PP has been generated at optimized conditions‐ a temperature of 500 °C with a heating rate of 10 °C per minute and a catalyst:plastic ratio of 2:5. The study illuminates the intriguing properties of doped SnO 2 to carry out hydrocarbon cracking, and sustain plastic pyrolysis at lower temperature into value‐added products. Overall, the study explores a sustainable plastic waste management strategy that focuses on energy efficiency, increased gas production, and improved catalytic efficiency, aligning with the principles of green chemistry and sustainability.