School of Basic Sciences
Permanent URI for this collection
Browse
Recent Submissions
Item Tungsten oxide embellished graphitic carbon nitride for dye industrial wastewater remediation using visible light(2025) Sharma, A.A process showing potential for slowing down the quick recombination of photogenerated electron-holes and enhancing the dispersion of charges produced by photocatalytic reaction during photodegradation processes is coupling of semiconduc tor photocatalysts. In the current study, tungsten oxide embellished graphitic carbon nitride (WCN) nanocomposites have been prepared. Three different photocatalytic composites of tungsten oxide and gCN in the mass ratios of 1:1, 2:1, and 3:1, denoted WCN1, WCN2, and WCN3, were created for the methylene blue (MB) and methyl orange (MO) photodegrada tion. Thermogravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and scanning electron microscopy (SEM) were adapted to characterize the morphological, structural and optical features of the treated photocatalyst. Graphitic carbon nitride (gCN), a metal-free photocatalyst, has drawn considerable interest because of its possible use in photocatalytic environmental pollution treatment. The findings show that, rather than changing the sample crystalline structure, this extensively disperses gCN to increase its surface area. The combined photocatalytic degradation rate of MB after 150 min in visible light (500–800 nm) was 52.46% for gCN, 86.4% for WCN1, 98.8% for WCN2, and 91.2% for WCN3. For methyl orange, the generated materials' photocatalytic activity was examined. The analysis outcome reveals astonishing deterioration values for WCN1 (72.9%), WCN2 (89.7%), and WCN3 (83.6%), respectively. For five cycles, the hybrid photocatalyst yielded consistent photodegradation results and check their Total organic carbon reduction in the wastewater after treatment. It has been observed that W2O6/gCN is promising photo catalyst for dye industrial wastewater remediation using visible light.Item Syzygium cumini leaf extract mediated green synthesis of ZnO nanoparticles: A sustained release for anticancer, antimicrobial, antioxidant, and anti-corrosive applications(2025) Yadav, AbhiruchiZnO nanoparticles (NPs) were synthesized with leaf extract of Syzygium cumini and spectroscopic (UV–Vis, FTIR, and NMR), microscopic (TEM), and structural characterization techniques (XRD) were used. Phyto-chemicals in leaf extract act as a capping agent which aids in the sustained release of ZnO NPs for anticancer, antioxidant, and antibacterial activities. An IC50 concentration of 49.83 µg/ml is found in the cytotoxicity of ZnO NPs versus the HepG2 cancerous cell lines. NPs exhibited significant zones of inhibition, measuring 11.66 mm, and demon strated minimal inhibitory concentrations (MIC) of 8.0 and 0.1 µg ml against A. niger fungus and P. aeruginosa, bacteria, respectively. ZnO NPs also exhibited significant antioxidative action, with an IC50 of 10.54 µg ml . ZnO NPs exhibited paramagnetic character and good anti-corrosive properties, with an impressive inhibition efficiency of 90 % at 100 ppm concentration in 1.0 M H 2 SO 4 solution.Item Synthesis, C-N/N-N bond conformational analysis and evaluation of naphtho[2,3-d][1,2,3]triazole-4,9-dione tethered N-acyl hydrazones as α-amylase inhibitors: Insights from molecular modeling and ADMET analysis(2025) Kumar, HarishIn an effort to expand the repertoire of potent α-amylase inhibitors, we sought to develop novel inhibitors by combining 1,4-naphthoquinone, 1,2,3-triazole, and N-acyl hydrazone scaffolds in a single matrix. To achieve this, twelve novel naphtho[2,3-d][1,2,3]triazole-4,9‑dione tethered N-acyl hydrazones were synthesized through condensation reaction of 2-(4,9-dioxo-4,9-dihydro-1H-naphtho[2,3-d][1,2,3]triazol-1-yl)acetohydrazide with various substituted aryl aldehydes. Structural elucidation for all the compounds was performed using 1D, 2D- NMR, FTIR, and mass spectral analyses. The synthesized molecules were evaluated for their ability to inhibit α-amylase activity using acarbose as the standard drug. All the derivatives exhibited potent inhibition of α-amylase, with IC50 values ranging between 17.26 ±0.07 to 25.62 ±0.03 μg/mL. Notably, compound 9c possessing –meta substituted –NO2 group displayed the highest activity (IC50 =17.26 ±0.07 μg/mL) among the series. Structure-activity relationship (SAR) revealed the pivotal role of aryl ring substitutions in determining inhibitory efficacy. To validate these findings and to assess the binding stability of 9c within the catalytic site α-amylase dervied for A. oryzae (PDB ID: 7TAA), in silico studies were performed. The compound 9c effectively occupies the enzyme’s active pocket, with minimal RMSD fluctuations observed over 100 ns simulation, indi cating stable protein-ligand complex. ADMET predictions suggested favorable drug-like properties, underscoring the potential of these compounds as novel α-amylase inhibitors for managing type 2 diabetes mellitusItem Synthesis and characterization of synergetic Pd/MoO3 - rGO hybrid material as efficient electrode for supercapacitor application –rGO hybrid material(2025) Kumar, GauravIn this work, study synthesized Pd–rGO and Pd/MoO 3–rGO nanocomposites via a one-pot hydrothermal method, serving as efficient electrodes for supercapacitor applications. Various analytical techniques, including XRD, XPS, HRTEM, BET, and Raman spectroscopy, were employed to characterize the structural, morphological, and physiochemical properties to assess the electrochemical supercapacitor performance of nanocomposite materials. The analyses confirmed that the charge transfer mechanism between the MoO 3-NR with Pd-rGO in Pd/ MoO 3–rGO samples has significantly improved the electrochemical performance of Pd/MoO compared to Pd-rGO sample (105.00 F/g at 0.5 A/g). Remarkably, the Pd/MoO 3 3–rGO by 2.7 times –rGO hybrid material exhibited excellent electrochemical activity, boosting a specific capacitance of 291.50 F/g at a current density of 0.5 A/g, accompanied by energy density and power density values of 18.06 Wh/kg and 250.00 W/kg, respectively.Item Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration(2025) Mukhtar, AhmedContext In the present work, DFT/TDDFT techniques is used to analyze structure, bonding, reactivity and electronic transi tions of quercetin, morin, myricetin with their metal (Cu and Zn) complexes. In order to comprehend metal complexes and ligands reactivity patterns, we calculated energy gaps between frontier molecular orbitals. Global reactivity characteristics, such as ionization potential, electronegativity (χ), hardness (η), softness (S), electrophilicity index (ω) electron affinity, and chemical potential (μ), were computed based on the FMO energies. Molecular electrostatic potential (MEP) maps were used to identify nucleophilic and electrophilic sites in complexes. Within the examined complexes, TDDFT and NBO analysis shed light on bonding, electronic transitions and stabilizing interactions. Ligands morin, myricetin, and quercetin exhibited higher HOMO–LUMO gap than their corresponding metal complexes, suggesting electron transfer may be faster in the metal complexes. The metal complexes displayed more negative electrostatic potentials. The absorption spectra of the ligands ranged from 258 to 360 nm, whereas their complexes exhibited a broader range from 252 to 1035 nm. These spectra provided important insights into charge transfer and electronic transitions, enhancing our knowledge of electronic and bonding characteristics of such compounds. Methods G16 software is used to optimize all species. B3LYP functional was employed in combination with LanL2DZ basis set for Cu and Zn, and 6-311G(d,p) basis set for other atoms (C, H and O). Natural bond orbital examination was conducted in order to investigate interactions between the filled orbitals of one unit and empty orbitals of other unit. ORCA software was utilized to compute spectral features, incorporating ZORA method to account for relativistic effects. TDDFT studies is carried out using B3LYP functional to calculate excitation energies.Item Role of the complexity factor and Karmarkar condition in constructing new wormhole models in dRGT gravity(2025) Kumar, JitendraThis study delves into the distinctive characteristics of wormhole models in the context of de Rham-Gabadadze Tolley (dRGT) massive gravity, providing insights into their theoretical behavior and stability. We use a null zero complexity factor to find the wormhole shape function for Model I. Additionally, we solve analytically the modified field equations describing wormhole for a given choice of logarithmic redshift function, exploiting the Karmarkar condition for embedding class one metrics for Model II. To achieve this, we analyze the wormhole geometry in a static spherical spacetime with an anisotropic matter configuration. The study investigates a number of parameters, including density, energy conditions, equation of state parameter, adiabatic sound velocity, and equilibrium condition. The solution shows a traversable wormhole that violates the null energy criterion and equilibrium state for certain ranges of free parameters. We employ adiabatic sound velocity analysis to concentrate on the stability of the wormhole. Furthermore, by using the equation of state parameter (𝜔), we conclude that both models end up in the phantom dark energy region. Finally, our findings highlight distinct photon deflection behaviors in dRTG massive gravity, with Model II showing negative angles indicative of repulsive gravity, while Model I exhibits positive angles, underscoring significant differences in gravitational dynamicItem Probing the contribution of various mass fragments in the production of magnetic field during heavy ion collisions(2025) Sharma, DhanpatThis research work delves into the contribution of different mass fragments in the generation of magnetic field during heavy ion collisions (HICs) in the intermediate energy regime. Isospin dependent quantum molecular dynamics (IQMD) framework has been employed as a primary tool for phase space along with minimum spanning tree with momentum cut (MSTP) algorithm for the clusterization process. In this study, temporal evolution of magnetic field due to various mass fragments and its correlation with the impact parameter have been visualized. Moreover, the influence of some significant observables, such as rapidity and transverse momentum on the production of magnetic field due to various mass fragments have been investigated to gain more insights.Item Probing structural and luminescence properties of Ce nanocrystals via XAS, PL, and TL studies(2025) Vij, AnkushMgO:Ce and MgO:CeLi nanocrystals have been prepared using the solution combustion method and investigated for structural, electronic structure, photoluminescence, and thermoluminescence properties. X-ray diffraction (XRD) analysis revealed the single-phase formation of MgO:Ce amd MgO:CeLi compounds up to 0.1 mol% of Ce doping. The formation of CeO 2 2+ phase has been observed at 2 mol% Ce doping in MgO. Low energy shift in the Mg K-edge X-ray absorption near edge structure (XANES) spectra conveys favorable tetrahedral site occupancy of Mg 3 ions in MgO:Ce nanocrystals. The enhanced intensity of the O K-edge XANES feature, in MgO:Ce samples, reveals a more, p-projected, unoccupied density of states and significant hybridization of Ce 4f and O 2p states. Ce L edge XANES spectra confirmed the coexistence of Ce 4+ and Ce 3+ ions in the samples. Photoluminescence (PL) experiments, conducted with UV LED excitation at 275 nm and 310 nm, showed emissions in two regions; a blue region centered at 430 nm and a red region at 670 nm in pure MgO. Additionally, distinct emission bands corresponding to Ce 5d-4f transitions were observed and the Li co-doping could enhance the PL intensity. Thermoluminescence (TL) studies of the samples were conducted after being exposed to the different doses (100 Gy, 500 Gy, 1 kGy) of gamma radiation. The deconvolution of TL peaks has confirmed the presence of multiple traps. Kinetic parameters of TL glow peaks revealed re-trapping and closely spaced traps within the forbidden band gap. The stability and linear behavior of TL peaks demonstrated the excellent dosimetry characteristics of prepared MgO: CeLi nano phosphors.Item Presence of quasifission in the 30Si+176Yb reaction populating the compound nucleus 206Po(2025) Agrawal, AviteshFission fragment mass distribution has been studied for the reaction 30Si+176Yb populating the compound nucleus 206Po at near-barrier energies to understand the effects of entrance channel mass asymmetry and deformation in the preactinide region. No appreciable deviation from a single Gaussian fit to the experimental mass distribution shows a nearly symmetric mass split for the composite system at the present experimental energy range. The experimentally measured fission fragments mass variance for 30Si+176Yb has been compared with the more asymmetric reaction 12C+194Pt having mass asymmetry lying on either side of the αBG value. The statistical saddle point model (SSPM) calculations based on compound nucleus fission for the two reactions indicate the presence of quasifission in the 30Si+176Yb reaction. Moreover, the higher variance of mass distribution near and below barrier energies shows the effect of deformation of the projectile and target on quasifission. The experimental data are also compared with the fission of nearby systems. The present result is consistent with the earlier findings of evaporation residue (ER) cross section for the reaction 30Si+176Yb, where suppression in the ER cross section is attributed to noncompound nucleus fission and its dependance on entrance channel properties.Item Optimal Imputation Methods under Stratified Ranked Set Sampling(2025) Kumar, AnoopIt is long familiar that the stratified ranked set sampling (SRSS) is more efficient than ranked set sampling (RSS) and stratified random sampling (StRS). The existence of missing values may alter the final inference of any study. This paper is a fundamental effort to suggest some combined and separate imputation methods in the presence of missing data under SRSS. The proposed imputation methods become superior than the mean imputation method, ratio imputation method, Diana and Perri (2010) type imputation method, and Sohail et al. (2018) type imputation methods. A simulation study is administered over two hypothetically drawn asymmetric populationsItem Optimal classes of estimators for population mean using higher order moments(2025) Kumar, AnoopThis paper considers some optimal classes of difference and ratio type estimators for the estimation of population mean using higher order moments viz variance of auxiliary variable with the aim of improvement over its entrants existing till date. The bias and mean square error of the considered estimators are derived using Taylor series method up to the first order of approximation. The theoretical results have been determined and appraised with a computational study using real and artificially generated data sets. The computational results are turned out to be rather advance providing better improvement over the contemporary estimators.Item Oncomputationalanalysis via fibonacci wavelet method for investigating some physical problems(2025) Ahmed, ShahidIn this work, we considered wavelet analysis and the application of the Fibonacci waveletcollocationmethod(FWCM)forsolvingpartialdifferentialequations(PDEs). The proposed technique starts with formulating Fibonacci wavelets using Fibonacci polynomials. Subsequently, the spectral collocation technique is applied to convert the given problem into a system of algebraic equations, which are then solved using the Newton method. Error estimation and convergence analysis of the proposed scheme are also investigated. The effectiveness and precision of the FWCM are demonstrated through a comparative analysis with exact solutions and other existing methods in the literature. The obtained results demonstrate that the proposed technique is an efficient tool for solving PDEs and is also applicable for numerically examining similar types of physical problems.Item Onnonclassical symmetries, Painlevé analysis andsoliton solutions of three-coupled korteweg–devries (KdV)system(2025) SharmilaThethreecoupledKdVsystemisinvestigatedforexactsolutionsandPainlevéanalysis.Exactsolutions areexaminedthroughnonclassicalsymmetriesviaBlumanandColeapproach.Derivedsymmetries aregeneralizations ofearlier obtainedsymmetriesoftheconsideredsystem.Thereispowerseries solutionofthereducedODEsoftheexaminedsystem.AssumingthesolutionsintermsofJacobi elliptic functions, somenewsolitonsolutionsofthesystemunderconsiderationareobtained.These solutionsaretwo-singularsoliton,three-singularsoliton,multi-soliton, multi-singular soliton, combinedsoliton,brightsolion,darksoliton,andbellshapedsolitonsolutions.Further,graphical depictionoftheexactsolutionstothegoverningsystem.UsingKruskalsmethodandsymbolic softwareMaple,itisverifiedthatthesystemhasPainlevépropertythatrepresentsintegrabilityofthe governing system .Item Numerical study of soliton behavior of generalised Kuramoto-Sivashinsky type equations with Hermite splines(2025) PriyankaThe traveling wave behavior of the nonlinear third and fourth-order advection-diffusion equation has been elaborated. In this study, the effect of dispersion and dissipation processes was mainly analyzed thoroughly. In the thorough analysis, strictly permanent short waves to breaking waves, having comparative higher amplitudes, have been observed. The governed problem was employed with the space-splitting method for a coupled system of equations to conduct the computational process. For the time derivative, the Crank-Nicolson difference approximation was studied. An orthogonal collocation method using Hermite splines has been implemented to approximate the solution of the semi-discretized coupled problem. The proposed method reduces the equation to an iterative scheme of an algebraic system of collocation equations, which reduced the computational complexity. The proposed scheme is found to be unconditionally stable, and the numerical demonstrations and comparisons represented the computational efficiency.Item Novel S-scheme based nanocomposite of MXene/V 2 O 5 for environmental remediation towards sustainable development: An insight into influencing parameters(2025) Tyagi, NahidIn this study, a novel 2D/2D nanocomposite of MXene and V 2 O 5 was synthesized using a facile hydrothermal approach for the efficient removal of crystal violet (CV), a textile dye from contaminated water to achieve Sustainable Development Goal (SDG) 14; “Save Lives Below Water”. Here, the catalytic performance of pristine MXene was prominently boosted with the introduction of ball milled V 2 . O 5 as an electron generating agent. The degradation efficiency of synthesized nanocomposite significantly enhanced from 57 % to 92 %, 41 % – 76 % and 7 % – 58 % with an error of ±2 % as compared to pristine MXene at 10, 20 and 30 ppm concentrations of CV, respectively. The effective degradation of pollutants is ascribed to the electron-transfer via S-scheme based mechanism and helps in reducing recombination rate of photogenerated carriers, which could produce hydroxyl radicals (OH ) as a primary species for effectively degradation of pollutants.Item Non- template Tailored Macrocyclic Complexes: Synthesis, Characterization, Biological and Computational Studies(2025) Kumar, HarishSome novel biologically active tetraaza- macrocyclic complexes of Fe (III) and Cr (III) were synthesized by non- template method. In this methodology, first macrocyclic ligand was synthesized by condensation reaction between triethylenetetramine and dime done which was further reacted with trivalent Fe and Cr ions to synthesize the macrocyclic complexes having general formula [M(C14H26N4)(X)](X)2 where X represents Cl−, NO3 −, CH3COO−. Various physiochemical studies suggested the square pyramidal geometry around the metal ion of all complexes. With the aid of PXRD technique, it was found that some of the complexes pos sessed monoclinic crystal system while other complexes showed to have orthorhombic crystal system. The DFT study was also carried out to examine the various quantum descriptors of ligand and its complexes. Moreover, newly synthesized macrocyclic ligand and its complexes with Fe and Cr ions were tested against fungal strain as well various bacterial strains. The results of antibacterial study showed that all complexes exhibited remarkable ability to inhibit the growth of microbes as compared to ligand. All complexes were found to have drug- likeness behavior as indicated by in- silico studies. Furthermore, these complexes were also tested for their antioxidant activity and it was observed that complexes showed better antioxidant activity as compared to ligand and standard solution of ascorbic acid.Item Mixed metal oxide nanocomposites for enhanced electrochemical detection of nitrite in food products(2025) Kumari, RajniMixed metal oxide nanocomposites comprising Manganese, Copper, and Vanadium oxides (Mn/Cu/V 2 synthesized via a modified hydrothermal technique. Synthesized nanocomposites (Mn/Cu/V O 5 ) were NCs) were characterized using FT-IR, FE-SEM with EDAX, TGA, X-ray diffraction, and UV–vis spectroscopic techniques. For the electrochemical detection of nitrite in food samples, a working electrode was specifically designed and constructed utilizing ternary NCs of Mn/Cu/V 2 O 2 O 5 . 5 The electrochemical behavior of the fabricated working electrode towards sensing nitrite ion was investigated using voltammetric methods such as Cyclic Voltammetry (CV), Differential Pulse Voltammetry (DPV), and Linear Sweep Voltammetry (LSV). The electrochemical impedance spectroscopic approach was employed for the structural study of interface created at the interface of working electrode and the analyte. The impact of scan rate and electrolytic pH on the electro-oxidation behavior was examined. The novel working electrode achieved a very low detection capability of 0.01 µM in a detection range of 0–300 µM. The fabricated electrochemical food sensor shows high sensitivity for sensing nitrite in both reference and real food samples. This study offers valuable insights into the fabrication of cost-effective and reliable sensors for detecting additives, colorants, and preservatives in food samplesItem Logarithmic imputation techniques for temporal surveys: a memory‑based approach explored through simulation and real‑life applications(2025) Kumar, AnoopThis research introduces memory-based logarithmic imputation techniques and the result ing estimators to address missing data within the temporal surveys. The mean square error of the resulting memory type estimators is reported to the first order approximation and the efficiency conditions are obtained by comparing the properties of the proposed and adapted imputation methods. The study contains a comprehensive simulation study to evaluate the performance of the resulting estimators under various conditions, providing insights into their applicability. Furthermore, the proposed methods are also illustrated through some real-life applications. The findings of simulation and real data application demonstrate the effectiveness of the memory type logarithmic imputation methods, providing insights into its application across different survey contexts and highlighting its potential to enhance data completeness and reliability in temporal survey analysis.Item Light-assisted synergistic effect of Zn-MOF@rGO nanocomposite for methylene blue degradation and toxicity analysis to water reclamation(2025) Kumar, VinodIntegrating reduced graphene oxide (rGO) onto nanostructured Metal-organic frameworks (MOFs) offers a transformative strategy to amplify light harvesting in photocatalysis, suppressing charge carrier recombination and thus enhancing degradation processes. In this work, we develop a hybrid material (PUC-8@rGO) by incorporating rGO sheets onto Zn-MOF (PUC-8). The crystals of PUC-8 were prepared using the solvothermal method, and the nanocomposite material was synthesized using the wet-impregnation procedure. To measure the photocatalytic activity, prepared samples were utilized to degrade the methylene blue (MB) dye on exposure to visible light. Several factors affecting photocatalytic activity were examined, including pH, amount of dye, catalyst dosage and irradiation time to optimize photocatalysis. Remarkably, PUC-8@rGO exhibits an unprec edented 7 to 8-fold rate increase constant compared to PUC-8 and rGO, credited to its augmented BET surface area and a narrow band gap, which effectively prolongs electron-hole (e /h + ) recombination. Degradation pathway and intermediate product analysis were done using the LC-MS technique. The BOD (biological oxygen demand) and COD (chemical oxygen demand) levels in the water significantly reduced following treatment with PUC-8@rGO, falling within permissible limits for environmentally safe discharge. Furthermore, seed germination assays attest to low phytotoxicity, endorsing treated water for crop irrigation. Encouragingly, PUC-8@rGO displays potent cytotoxicity (IC 50 = 0.125 mg/mL) against the human ovarian cancer cell line, SKOV3 as compared to HaCat (non-tumerous) cells (IC 50 = 0.25 mg/mL), holding promising biomedical implications.Item Lattice Distortion Creates Enhancements in Photocatalytic and Electrocapacitive Performance of Sol–Gel-Derived Cu-Doped NiTiO3(2025) Vij, AnkushA remarkable 35% enhancement in the photocatalytic and electrocatalytic abil ities of an ilmenite nickel titanate (NiTiO3) material is reported. This boost in catalytic performance is achieved by simply creating a static distortion in the rhombohedral unit cell by replacing a small proportion of a small-size nonde generate Ni (69 pm) with a large-size degenerate Cu (73pm). The materials are synthesized by using a simple sol–gel method. The appropriate doping amount of Cu facilitates the better separation of intrinsic charge carrier pairs by inhibiting their recombination. The photocatalytic and electrochemical activities of durable materials in aqueous MB dye (10ppm) and KOH (1molar) electrolyte solutions are found to be directly associated with this improvement in inherent charge carrier transfer characteristics. The enhanced photodissociation of MB dye (42–56%) and specific capacitance (381–450 F g 1) in a KOH (1molar)electrolyte are in full accord with the investigations carried out using crystallographic and optoelectronic analysis, charging–discharging measurements, and electro chemical impedance (EIS) spectroscopy investigations. Same material with high textural surface areas or controllable particle morphologies might show a far better photo/electrocatalytic performance in a variety of practical applications.