Communication in Physical Sciences

Investigation of the Structural and electronic properties of Ternary AB₂X₄ based material via Density Functional Theory (DFT) for Optoelectronic Applications

Isaac Chukwutem Abiodun — 2025-02-27

Developing inexpensive, non-toxic, high-efficiency, earth-abundant optoelectronics material is critical for implementing electronic devices. CdAl₂S₄ is a promising earth- abundant absorber AB₂X₄ material that has attracted attention recently for optoelectronic applications including solar cells and light-emitting diodes. However, very little is known about the relationship between structural and electronic properties such as the band gap, density of state, and partial density of state. This information is, however, very essential for the design and fabrication of CdAl₂S₄ optoelectronics devices to achieve higher power conversion efficiencies. In this article, first-principles calculation based on the state-of-the-art methodology of density functional theory (DFT) has been employed to comprehensively characterize the structural and electronic properties of CdAl₂S4 material. From band structure analysis, CdAl₂S₄ is demonstrated to have a direct band gap with a predicted band gap of 2.322 eV. It is evident from the calculated Total Density of State (TDOS) and Partial Density of State (PDOS) that CdAl₂S₄ exhibited the characteristics of a semiconductor and it is a potential material for optoelectronic applications. This study provides a comprehensive understanding of AB₂X₄ materials' structural and electronic behaviors, paving the way for their development in next-generation optoelectronic technologies.

Molecular Docking Studies on Eudesmane Sesquiterpenes as Potential Anti-leishmanial Agents

Taye Temitope Alawode — 2025-02-27

In this study, potential inhibitors against Leishmania were identified by docking 30 bioactive compounds from the methanol extract of Solanum erianthum leaves with key Leishmania protein targets. Among the screened compounds, six demonstrated strong binding affinities, with docking scores ranging from −9.2 to −11.4 kcal/mol, particularly against enzymes like trypanothione reductase and arginase, which are crucial for Leishmania’s survival. Experimental validation using in vitro assays confirmed the inhibitory activity of the top three compounds, showing IC50 values between 10 to 25 µM. The findings suggest that compounds from Solanum erianthum have the potential to act as lead inhibitors for Leishmania proteins, especially with binding affinity values 30–50% higher than standard inhibitors. Further experimental tests, including enzyme inhibition assays and Leishmania- infected animal models, will be conducted to evaluate their in vivo efficacy. Lead optimization, including structural modifications, is recommended to enhance potency, with a focus on improving pharmacokinetic properties. Visual representations, including protein-ligand interaction diagrams, demonstrated strong hydrogen bonding and hydrophobic interactions, which are critical for the compounds' inhibitory effects.

Evaluating The Performances of Estimators of Population Mean Weight of Babies in FMC, Imo State Under Simple Random Sampling Scheme

Loveline Chiamaka Okoro — 2025-02-27

Gestational age plays a vital role in obstetrics. Accurately estimating the average gestational age in pregnant women will help ascertain the growth of the fetus and it is also essential in structuring prenatal care, including decisions about timing and route of delivery. . This study compares the efficiency of some existing estimators of population mean using simple random sampling scheme. The estimators were compared using a real data on gestational age incorporating the weight of babies as auxiliary variable. Three samples of (n = 100, 150, 200) were selected from the population for the analysis. Of all the estimators compared, result showed that the classical regression estimator t₆ and Kadilar (2016) estimator t₄ which approximates to the regression estimator are equally efficient and also proved to be the most efficient estimators with a lowest mean squared errors and highest percent relative efficiencies. Thus, t₄ and t₆ can used to estimate the population mean of the auxiliary variable in practice.

Resource recovery from Sugar Cane Biomass for the Synthesis of Silicon Nanoparticles

Irene Edem Johncross — 2025-02-27

This study presents a green synthesis approach for silicon oxide nanoparticles (SiONPs) using plantain peels, highlighting their structural and surface properties, potential applications, and environmental benefits. UV-Visible absorption spectroscopy revealed a peak absorption at 341 nm, corresponding to a bandgap of 3.87 eV, confirming the semiconductor nature of the synthesized SiONPs. The X-ray diffraction (XRD) analysis displayed a prominent peak at 69.24°, indicative of high crystallinity and minimal amorphous content, with a calculated crystallite size of 0.23 nm based on Scherrer’s equation. Brunauer-Emmett-Teller (BET) surface area analysis showed a surface area of 198.98 m²/g, exceeding literature values and suggesting enhanced adsorption properties. Additional analyses using Barrett- JoynerHalenda (BJH), Dubinin-Radushkevich (DR), and Density Functional Theory (DFT) models indicated a mesoporous structure with an average pore diameter of 5.5545 nm and a pore volume of 0.0371 cc/g, suitable for applications requiring high surface area-to-volume ratios. Compared to reported values for SiONPs synthesized by traditional methods, the SiONPs obtained from plantain peel demonstrate promising structural integrity and mesoporosity. This research emphasizes the feasibility of using agro-waste for nanoparticle synthesis, offering a sustainable alternative with potential applications in environmental remediation and catalytic processes.

Assessing the Efficiencies of Calibration Ratio Estimators for Estimating Mean Weight of Babies in the Presence of Gestational Age Under Stratified Random Sampling

Theophilus Obijuru Nelson — 2025-02-27

This study compares the performance of various calibration ratio estimators in estimating the mean weight of newborn babies at the maternity ward of Federal Medical Centre (FMC), Umuahia, Abia State Nigeria, under stratified random sampling. Data were collected on maternal age, height, weight, and baby-related variables such as weight, gestational age and height. The maternal body mass index (BMI) was utilized as the stratification variable. The aim is to improve the accuracy of estimating mean weight of babies by incorporating gestational age as an auxiliary variable. An empirical study was carried out through population data sets obtained as to ascertain the efficiency and performance of various calibration ratio estimators considered in the study, and the results revealed that the estimator of Audu et al. (2020) outperformed the other estimators, and has proven to be consistent in all cases of sample size selection and the tuning parameter.

GC-MS Characterization and Anti-Anaemic/Haematological Activity of Ethanol Extract of Solanum Aethiopicum Leaves

Stella Mbanyeaku Ufearoh — 2025-02-27

We aimed to investigate the GC-MS analysis of the ethanolic leaf extract of Solanum aethiopicum and assess the effect of the extract on haematological parameters in PHZ-induced anaemia in rats. The rats used in the study were divided into five groups. Group 1 served as normal control and received food and distilled water throughout the experiment, group II stood for anaemia-induced rats serving as a negative control, group III represented anaemia-induced rats that received 5 mg/kg of the standard drug (ferrous sulphate), groups IV and V were anaemiainduced rats that were administered 200 and 400 mg/kg of S. aethiopicum ethanolic leaf extract respectively. GC-MS analyses of the ethanol leaf extract revealed 15 bioactive compounds, most of which have antioxidant and other biological potentials. PHZ reduced the level of the haematological parameters: packed cell volume (PCV), red blood cell (RBC) count indices, haemoglobin (Hb) level, mean corpuscular haemoglobin (MCH), mean corpuscular haemoglobin concentration (MCHC), mean corpuscular volume (MCV) except for white blood cell count (WBC). The ethanolic leaf extract of S. aethiopicum extract though dose-dependent reversed the decrease in the haematological parameters indicating that the plant has anti-anaemic/haemolytic properties.

Preparation of Conductive Antibacterial Film of Organoclay Origin

Azeh Yakubu — 2025-02-27

This study presents the synthesis and characterization of novel conductive antibacterial thin films derived from Kashikoko and Kaffin-Koro biopolymers, modified with phenylamine and silver nitrate. The average thickness of the films was measured to be 0.33 mm for Kashikoko/PA, 0.40 mm for Kashikoko/CMC/EG, and 0.30 mm for KaffinKoro/PA, demonstrating their structural integrity. Electrical conductivity measurements revealed that the Kashikoko/PA/0.3 sample exhibited the highest conductivity at 1818 S/cm, while the Kashikoko/PA/1.0 sample recorded a lower conductivity of 950 S/cm. Antimicrobial efficacy was assessed by measuring the inhibition zones against E. coli, Salmonella, and S. aureus. The results showed that the Kashikoko/CMC/EG/PA/1g/AgNO₃ exhibited the largest inhibition zone of 34 mm against E. coli. At the same time, the KaffinKoro/CMC/EG/PA/0.2/AgNO₃ displayed a zone of inhibition ranging from 19-36 mm across all tested pathogens, with the highest activity against S. aureus (36 mm). These findings indicate that the developed nanocomposite films possess significant electrical conductivity and antimicrobial properties, making them suitable forapplications in active food packaging and biomedical fields.

Electrical Resistivity Characterization of Peat and Clay Profiles at a Suburb of Ota, Southwest Nigeria

Olawale Babatunde Olatinsu — 2025-02-27

Typical soft soils such as peat and some clay types have long been of great interest in geotechnical engineering as a result of their deficient hydraulic and mechanical qualities. These soils are prone to volumetric change and collapse especially in wet conditions and when loaded. Due to the need for expansion of modern cities, highways and roads have occasionally had to pass through locations underlain by pockets of these collapsible soils. In environments such as this, assessing and evaluating subsurface conditions before the start of engineering work becomes crucial. A geophysical survey involving 2D electrical resistivity imaging (ERI) and vertical electrical sounding (VES) techniques was conducted to map the spatial distribution of peat and clay zones at Koro Otun, in the vicinity of the Idiroko-Ota Highway. Twelve acquisition layouts consisting of 40 sounding stations and 12 resistivity imaging traverses were occupied using Schlumberger and Wenner electrode configurations respectively. The results obtained reveal the presence of a very thin topsoil layer at a depth of less than 1 m in almost all surveyed locations. Peat soil characterized by resistivity and thickness in the ranges 8.8 – 9.7 Ωm and thickness 6.2 – 17.8 m respectively, was delineated at 6 locations (15 %) along 3 traverses at shallow depths of 7.8 – 24.7 m. Clay with resistivity ranging from 10.3 to 47.4 Ωm and thickness range of 1.9 – 34.8 m has more occurrences at 21 sounding stations (53 %) across 9 traverses at varying depths of 2.4 – 39.2 m, with 11 stations indicating the absence of both peat and clay. Less competent sandy clay lies beneath some places, while more competent sand or clayey sand lies beneath a few others. Deep-lying clay zones at depths greater than 20 m but less than 40 m were delineated at a few locations. Both peat and clay zones occurred mostly in the second and third subsurface layers, except at five sounding stations where clay occurred as the last layer. ERI spatial distribution depicts soft soil zones in the form of ridge/mound, trough/depression, horizontally stratified column and trapped bed along several traverses. ERI also reveals laterally extended but discontinuous distribution of clay and pockets of peat zones at a few identified locations. Even though the roads in the Idiroko border town and its surrounding areas are exposed to huge vehicular traffic, primarily from heavy-duty trucks, their lifespan and durability can still be increased if appropriate subsurface geophysical investigations are given proper consideration and their recommendations implemented before the building of roads, bridges, and other transportation facilities.

Environmental and Public Health Challenges of Phases Towards Cement Production, Remediation Monitoring and Evaluation Strategies

Mu’awiya Baba Aminu — 2025-02-27

Cement production plays a pivotal role in global construction, contributing significantly to economic development. However, the industry is also a major source of environmental pollution, responsible for approximately 8% of global CO₂ emissions, alongside substantial impacts on air quality, water resources, and biodiversity. This review examines the environmental impacts of cement production across three key phases: construction, operational, and postoperational. The construction phase is marked by land degradation, habitat destruction, and dust emissions, while the operational phase results in issues such as high CO₂ emissions, water contamination, solid waste generation, and high energy consumption. In the postoperational phase, issues related to biodiversity restoration and land reclamation persist. This review explores current strategies and technological innovations aimed at mitigating these impacts, such as carbon capture utilization and storage (CCUS), lowcarbon cement alternatives, energy-efficient kilns, and the use of waste materials in production. Furthermore, the integration of circular economy principles and the adoption of digital monitoring systems are highlighted as promising solutions for reducing the environmental footprint of cement production. This review also underscores the need for sustainable practices and collaboration among stakeholders to address the environmental and public health challenges posed by the cement industry. The authors recommend the scaling up of innovative technologies, improved resource management, and stricter regulatory frameworks to achieve a more sustainable cement industry.

Nickel-doped Zeolite cluster as adsorbent material for the adsorption of biodiesel oxidation products: Approach from computational study

Runde Musa — 2025-02-27

This study investigates the adsorption behaviour of various biodiesel oxidation products onto the surface of nickeldoped zeolite as an efficient adsorbent zeolite (Ni-clo) through adsorption studies, quantum theory of atoms in molecules (QTAIM) analysis, and sensor performance evaluations using density functional theory. Adsorption studies reveal strong interactions between the surface and the biodiesel products, with ketone compounds exhibiting the most negative adsorption energy, indicating strong attraction to the Ni-clo surface. QTAIM analysis further elucidates the nature of these interactions, showing moderate to strong covalent bond formations and structural stability across all systems. Sensor performance evaluations highlight the electrical conductivity, charge transfer mechanism, back donation, and the fraction of electron transfer, indicating the potential of the sensor device to detect and desorb the targeted adsorbate. The findings suggest that the complexes exhibit relatively high reactivity. Overall, this comprehensive investigation provides insights into the adsorption behaviour and sensor performance of organic compounds on a Ni-clo zeolite surface.

7-Chloroquinoline Sulphonamide Derivatives: Synthesis, Characterization, Biological and Drug-likeness Evaluation

Christabel M. Eteghwia — 2025-02-27

New quinoline derivatives incorporating sulphonamide moieties have been synthesized from 4,7-dichloroquinoline and characterized using 1HNMR, 13CNMR and FTIR techniques. The compounds were screened for their in-vitro antibacterial activity against Gram-positive (Staphylococcus aureus,Bacillus subtilis) and Gram- negative (Escherichia coli, Klebsiella pneumoniae) bacteria species. The antibacterial activities were determined using standard methods. Among the tested compounds, it was found that compound 2 had the most potent antibacterial activity against all the tested strains except B. subtilis, but lower antibacterial activity than ciprofloxacin. The compounds indicated strong antifungal activity against Penicillium simplicissimum and Aspergillus niger with compound 6 revealing the highest activity with the inhibition zone diameter (IZD) of 28 mm. Compounds 2, 3, 4 and 6 showed more potent antifungal inhibitory activities against the two tested fungal species than fluconazole. The ADME (Adsorption, Distribution, Metabolism and Excretion) prediction indicated that the ompounds possessed desirable drug-like properties for good bioavailability

Eco-Friendly Synthesis and Characterization of Silver and Zinc Nanoparticles Using Aqueous Extract from the Bark of Antiaris toxicaria

Thomas Ndidi Asiwe — 2025-02-27

Silver nanoparticles (AgNPs) and zinc nanoparticles (ZnNPs) were synthesized by a cheap, rapid, and eco-friendly method using aqueous bark extract of Antiaris toxicaria as both the reducing and capping agents. The synthesized AgNPs and ZnNPs were characterized using a UV-visible spectroscopy, Fourier Transform infrared spectroscopy (FTIR), Transmission electron microscopy (TEM), Scanning electron microscopy (SEM), X-ray diffraction (XRD), and Energy dispersive spectroscopy (EDS). The metal ions (M+ ) were rapidly reduced from M+ to M0 by the aqueous bark extract of Antiaris toxicaria, forming AgNPs and ZnNPs with sizes ranging between 1- 100 nm. The diffraction peaks were indexed to the facecentered cubic (fcc) phase of silver and zinc, indicating that the synthesized AgNPs and ZnNPs were crystalline in nature. Absorption spectra of AgNPs and ZnNPs showed a surface plasmon resonance (SPR) peak around a wavelength of 423 nm and 306 nm respectively. The FTIR spectra revealed distinct peaks at 3295.38 cm¹ attributed to the OHgroup which may be responsible for the reduction of M+ to M0 and subsequent formation of metal MNPs, 2104.38 cm-¹ corresponding to asymmetric stretching vibrations of methylene (CH2) group in AgNPs, and a sharp peak at 1634.80 cm-¹ corresponding to a carbonyl (C=O) group.