Applied Chemical Engineering

Abstract The fields of biotechnology and medicine are significantly impacted by the development of nanotechnology and associated materials.  Presently, a prominent subject in life sciences and healthcare is the application of magnetic nanoparticles (MNPs) owing to their size-variable physical and chemical characteristics.  Specifically, nanoparticles of iron oxide are being extensively studied to cure magnetic hyperthermia and provide very effective cancerous cell death. In this work, ferric and ferrous chloride were used as the starting precursors in coprecipitation process for producing magnetic Fe3O4 (NPs). Dynamic Light Scattering (DLS), Transmission Electron Microscopy, Field Emission Scanning Electron Microscopy (FE-SEM), Powder X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), and Vibrating Sample Magnetometer were utilized to analyze the produced NPs.  The results revealed that the NPs have spinal structure with a consistent size and a spherical shape.  According to the magnetic data, sample has a soft hysteresis loop, demonstrating their ferrimagnetic nature.  Furthermore, compared to the water medium, the magneto thermal response of Fe3O4 distributed in water/glycerol mixture exhibited 37% higher heat induction. These results highlights the importance of the medium viscosity in heat induction and medium of blood viscosity enhances the quantity of heat delivered, which is very promising result in hyperthermia for cancer therapy.

Abstract Chronic pharmacotherapy modifies a human requirement for essential and toxic trace elements. Chronic use of drugs may interfere with absorption, metabolism or excretion of trace elements, resulting in deficit or gradual poisoning. These disturbances may result in oxidative stress, immunosuppression and heightened toxicological risk. As a first approach, serum and urine both from chronic medicated patients were studied versus healthy controls. The key minerals Fe, Zn, Cu and Se and toxic metals Pb, Cd, As and Hg were determined by validated AAS. To attenuate confounding bias, smokers, subjects with occupational exposure to metal and mineral supplementation were excluded. The levels of this latter element decreased significantly more than Fe, Zn and Cu did, the serum values for which they remained stable. Higher concentrations of Pb and Cd were indicated in serum and urine, however. We have found a relationship between the duration of medication use and the levels of toxic metals that seems to demonstrate an accumulated exposure over time. The present results suggest that periodic determination of selected trace elements in patients with extensive medication histories may enable detection of hidden toxicological hazards and contribute to the design of safer, more effective long-term therapeutic programs.

Abstract B3LYP hybrid functional DFT was used with 6-31G basis sets for calculating the ground state properties of anthracene and its derivatives. The optimized structures were obtained from the used method after only two steps of optimization. The LUMO-HOMO gap for the reference anthracene was reduced 0.91 eV by adding di-amine and thiophene and construct structure 3. The new suggested structures based on anthracene are more electronic softness and less hard compared with anthracene. High electronic softness means the structure more reactive in which the softness is willingness to accept electrons. Structure 3 has high degeneracy of molecular orbital in comparison with the others. The new suggested structures offer an advantage in charge transfer compared to anthracene. The map of electrostatic potential and total charge density showed the active areas of high negativity are localized in sulfur in thiophene and di-amine and this give these structures high activity to interact with other species. UV-Vis spectrum showed direct transition from valence band to conduction band, this makes these structures ideal systems for use in optical devices, such as, photodetector, solar cell, and light emitted diode LED and laser diode, and indirect transition with different values of probability depending on the wave length of each spectrum and this make the structures can be used for many application, such as, transistors, rectifiers and filters as optical applications.

Abstract The vinylation of cyanuric acid derivatives with acetylene provides an industrially useful method for making trivinyl-substituted heterocyclic compounds; however, there has been little process-level research on this reaction system in the open literature. Therefore, this work fills that knowledge gap by evaluating the vinylation process through a combined stoichiometric, thermodynamic, and Phase Equilibrium investigation using the Aspen Plus steady-state model. The process consists of three sub-phases: (i) A feed mixing stage, (ii) an RSTOIC reactor running continuously at 90 °C and 1.52 bar, and (iii) a downstream flash separation unit. The Non-Random Two-Liquid (NRTL) activity coefficient model and the ideal gas assumption were used to capture liquid-phase non-ideal behaviour and vapour-liquid equilibrium. All thermophysical properties of the target trivinyl product (C 9 H 9 N 3 O 3 ) were estimated using the group contribution method, yielding an average error of no more than 1.73%, confirming that the model is appropriate and reliable for engineering-scale applications. The suggested processing layout exhibits very good conversion capability, conforms to the laws of thermodynamics, and is grounded in an accurate theoretical framework to support an initial process design. This work is intended as a preliminary, equilibrium-based screening framework rather than a kinetically validated design tool; it provides a reliable simulation basis for reactions in this class and, as such, offers a quantitative foundation for future research. Future work should include a thorough kinetic model and experimental confirmation to evaluate industrial scale-up potential rigorously.

Abstract Gracilaria folifera-mediated MgO-ZnO nanocomposite (GF-MgO-ZnO NC) was synthesized through a green approach utilizing G. folifera extract as a reducing, stabilizing, and biofunctionalizing agent. The structural, optical, photocatalytic, and anticancer properties of the synthesized nanocomposite were systematically investigated. X-ray diffraction analysis confirmed the coexistence of crystalline MgO and ZnO phases, indicating the successful formation of a mixed-oxide nanocomposite with good crystallinity. UV-Visible spectroscopy revealed broad absorption in the UV region and an optical band gap of 4.88 eV, suggesting electronic interactions between the MgO and ZnO components. The photocatalytic performance of GF-MgO-ZnO NC demonstrated effective degradation of methyl orange dye under UV irradiation, which may be associated with improved charge separation within the MgO-ZnO nanocomposite. The anticancer activity evaluated against HT29 colorectal cancer cells using the MTT assay exhibited a concentration-dependent reduction in cell viability, with an IC₅₀ value of 93.23 μg/mL. The observed cytotoxicity may be associated with the synergistic effects of the MgO-ZnO nanocomposite and residual phytochemical species derived from G. folifera; however, the underlying molecular mechanisms were not directly investigated in the present study. These findings demonstrate that the green-synthesized GF-MgO-ZnO NC exhibits moderate photocatalytic activity and concentration-dependent cytotoxicity against HT29 colorectal cancer cells, warranting further investigation for environmental remediation and biomedical applications.

Abstract Precision agriculture is an important application scenario for chemical engineering to carry out the clean production and sustainable resource use. In this paper, we propose an explainable data-centric ensemble machine learning framework for the optimization of agrochemical (fertilizer and pesticide) inputs based on utilizing their input efficiency and reducing environmental pollution based on chemical engineering aspects. We utilize the multiple source agricultural data (soil N, P, K, pH, temperature, humidity and rainfall) to make it possible for the precise application and site-specific planting adaptation of agrochemicals. Integrating three models including Logistic Regression, Support Vector Machine, Decision Tree, we utilize the Voting Classifier and Stochastic Gradient Boosting (SGB) to implement the classification. Together with controlled noise addition and cross validation that utilize data-centric methods, the Voting Classifier performs the best accuracy 90.7% with perfect score balance between precision, recall and F1-score. SHAPley Additive ExPlanations (SHAP) and permutation feature importance methods are adopted for model interpretation and illustrate the dominant features are rainfall, humidity and nitrogen that are consistent with agricultural chemical transport and nutrient conversion process. The framework can be further used for VRT systems to realize automated and quantitative inputs and reduce input of fertilizer and pesticides; soil and water pollution is limited, resource use efficiency is high. A generalized, interpretable and engineering-practical framework is proposed which is important for the chemical engineering application of clean production in precision agriculture.

Abstract This study investigates improving photovoltaic cell efficiency by developing luminescent solar concentrators (LSCs) based on an organic Congo red dye embedded in a polyvinyl alcohol (PVA) polymer matrix. Thin films were prepared with varying weight percentages of the dye, with the addition of fixed proportions of nanoparticles (SiO 2 , MgO, TiO 2 ) to enhance the optical and electrical properties. Optical characterization results (UV-Vis and fluorescence) showed a steady increase in absorption and fluorescence emission intensity at a fixed wavelength (625 nm) with increasing dye and nanoparticle concentrations. Electrical measurements revealed a significant improvement in solar cell parameters, indicated by a reduction in the energy gap (Eg).  Films doped with titanium dioxide (TiO 2 ) particles achieved the highest efficiency at 4.8%, followed by films doped with magnesium oxide (MgO) at 4.5%, and then films doped with silicon dioxide (SiO 2 ) at 3.8%, compared to 3.5% for the pure dye. These results demonstrate that incorporating nano-enhancers, particularly titanium dioxide, represents a promising strategy for improving the performance of solar photovoltaic concentrators and advancing renewable energy applications.

Abstract The growing demand for wearable electronics underscores the need for sustainable, self-sufficient power sources that can effectively convert low-level mechanical energy. This study reports the design and fabrication of a flexible, high-performance hybrid nanogenerator, which utilizes electrospun BaTiO 3 /Nylon-11 composite nanofibers to harness both piezoelectric and triboelectric effects. Embedding piezoelectric BaTiO 3  nanoparticles in a strongly tribopositive Nylon-11 matrix effectively modulates surface charge density through internally generated piezo potential, leading to a significant synergistic increase in triboelectric charge transfer. The optimized hybrid nanogenerator delivers an open-circuit voltage of about 55 V and a short-circuit current of 780 nA, corresponding to a peak power density of 28.4 µW/cm² at an optimal load resistance of 70 MΩ. As a proof of concept for practical applicability, the device instantly powers 30 commercial LEDs under repeated mechanical tapping, demonstrating its strong potential as a self‑powered platform for next‑generation wearable electronics.

Abstract This study highlights the numerical analytic authentication and chemometric organizing of multicomponent gas measurement through electrochemical sensors at trace concentration stages under difficult ecological conditions. The methodology combines calibration modeling, electrochemical sensing, and chemometric information processing to affirm consistent quantitative performance in interference-inclined measurement domains. The analytic performance of the planned system was assessed using the key figures of support which include recognition limits (LOD), precision (expressed as relative standard deviation, RSD), linearity (R 2 ), as well as selectivity. The paradigm showed low detection limitations within the range of about demonstrated 0.002-0.010 ppm and satisfactory precision of around (RSD: 2.3-6.8%), which indicates consistent analytic response appropriate for trace-level and quantification. Calibration results showed potent linearity (R 2  ≥ 0.993), to confirm the approaches capacity for precise quantification examination. The system sustained a steady analytic function to demonstrate robustness of complex measurement situation. Chemomteric analysis utilizing Principal Component Analysis (PCA) improved data interpretation and supported analytic selectivity to enable isolation between combustion-inclined gasses (NO 2 , H 2 S, CO) and dust-linked atmospheric elements (SO 2 , CO 2 , dustfall) within a multicomponent matrix. Comparative assessment with recognised analytic procedures reporte3d in the previous study provides a sort of comparable accuracy, although with moderation it will offer an advantageous practical field application. Based on the assessed figures of advantage, the projected analytic model can be seen as a fit-for-purpose approach for reliable multicomponent gas resolve at trace concentration stages.

Abstract Water scarcity has been identified as one of the major challenges in the world today, thereby the necessity of developing simple and sustainable desalination technologies. The performance of this Modified Solar Still (MSS) using black-coated glass (kanche) marbles as sensible heat storage medium was experimentally compared with that of Conventional Solar Still (CSS) under climatic conditions of Somnath, Gujarat, India. The two identical, single-slope solar stills were operated in parallel with a basin area of 1 m². The MSS had higher water and glass cover temperatures in the basin throughout the day, which led to higher evaporation and condensation rates. The maximum distillate yield per hour for the MSS was 0.58L whereas the CSS yields 0.49L. Likewise, the amount of cumulative freshwater produced rose from 3.1 L/day in the CSS to 4.0 L/day in the MSS. The highest thermal efficiency of the MSS was 36.5% and for CSS it was 32%. The performance is enhanced due to better absorption and retention of solar energy by the black coated marbles and the MSS is a practical and economical solution for solar desalination applications, the main reason for this is attributed to the solar energy absorption and heat retention properties of kanche marbles.

Abstract Plant-derived colorants can combine textile coloration with bioactive finishing, but controlled comparisons among chemically distinct plant extracts on a common substrate remain limited. This study compared extracts from Lycium ruthenicum fruit, Broussonetia papyrifera fruit, and Rhodiola rosea root on a standardized plain-woven cotton substrate. Source-specific aqueous-ethanol extraction was followed by dyeing at an equal dry-extract concentration, and dyed fabrics were fixed with FeSO₄ for colour, fastness, and functional evaluation. Colour properties, washing/rubbing/light/perspiration fastness, ultraviolet protection factor (UPF), fabric antioxidant activity, and antibacterial activity against Staphylococcus aureus and Escherichia coli were evaluated. L. ruthenicum produced the deepest red-purple shade and the highest FeSO₄-assisted colour strength (K/S = 6.8), followed by B. papyrifera (4.6) and R. rosea(3.7). Under the common FeSO₄ fixation condition, the three extracts produced distinct colour and functional profiles, with L. ruthenicum showing the strongest overall performance. The antibacterial and antioxidant values represent the net response of the complete FeSO₄-fixed extract–cotton systems because separate extract-only and fixative-only controls were not included. These results support the potential of the tested plant sources for multifunctional cotton treatment while limiting the conclusions to the evaluated fixation route and initial performance conditions.

Abstract This study focuses on the fabrication of advanced nanocomposite films based on polyvinyl alcohol (PVA), reinforced with bismuth oxide (Bi 2 O 3 )/copper oxide (CuO) nanoparticles at total filler loadings of 1, 2, 3, and 4 wt.% relative to the PVA matrix, using a controlled solution casting technique. This method makes sure that the nanoparticles are spread out equally throughout the polymer matrix. This makes the material stronger and better at blocking gamma radiation. It is also light, flexible, and beneficial for the environment. Visual microscopy and field emission scanning electron microscopy ‎investigations exhibited substantial consistency in nanoparticle dispersion, indicating the absence of large agglomerations. Fourier-transform infrared spectroscopy (FTIR) further substantiated the notable physical interactions between the nanoparticles and the PVA polymer molecules. X-ray diffraction (XRD) studies demonstrated that both Bi 2 O 3  and CuO existed in their pure phases. The PVA films, on the other hand, remained semi-crystalline, which meant that the nanoparticles had been successfully incorporated to the structure. Optical tests showed that the absorbance went up a lot, reaching 93.73%. The transmittance dropped to 79.03% at a wavelength of 300 nm. The prohibited energy gap shrank from ‎‎3.9 eV to 2.0 eV, and the optical energy gap shrank from 4.0 eV to 2.7 eV. The nanoparticles' ability to generate concentrated energy levels inside the energy gap is responsible for this change. The (N/N₀) ratio for protecting against radiation dropped from 0.975 for pure polymer to 0.835 for a 40% weight concentration. This suggests that the radiation protection only worked about 17.81% of the time. The results show that the (PVA/ Bi 2 O 3 -CuO) composites work well to improve optics and block gamma radiation. This means that they can be utilized for many things, including as medicine, optics, and flexible shielding. They are also safer and better for the environment than items that contain lead.‎

Abstract For potential therapeutic uses against resistant microbial strains, this study aims to synthesize, characterize, and evaluate new (H1-H4) eugenol (2-methoxy-4-prop-2-enylphenol, 4-Allyl-2-methoxyphenol compounds, eugenol / phthalic anhydride) functionalized with medications like paracetamol, sulfamethoxazole, and phenylephrine. Due to growing antimicrobial resistance, synthesis and analytical characterization of medicinal molecules from natural sources, such as eugenol, must continue. Methodology: For antifungal and antibacterial purposes, the compounds (H2-H4) were docked against the enzymes dihydrofolate reductase and UDP-N-acetylenolpyruvoylglucosamine reductase. The GOLD program was used to retrieve crystal structures and carry out docking. Discovery Studio Visualizer was used to study complex protein-ligand interactions. After six hours of reflux, compound H1 emerged as a reddish-brown gelatinous solid due to the interaction between phthalic anhydride and eugenol. It was necessary to activate many grams of the material H1 by treating it with the reagent SOCl₂ until the intermediate H2 was generated. H2, phenylephrine, sulfamethoxazole, and paracetamol reacted to produce H3, H4, and H5. The physical properties of the synthesized compounds, such as color and melting point ranges of 147–210°C and yield between 70% and 70%, were evaluated by laboratory researchers. The spectroscopic tests corroborated the compounds' characteristics and their medicinal potential, while a structural analysis verified the successful synthesis of the compounds. Results: Compound H3 formed several hydrophobic and hydrogen interactions and had a high PLP fitness score to both DHFR and UDP-N-acetylenolpyruvoylglucosamine reductase (104.14 and 92.32, respectively). With the two enzymes, H2 likewise had a high PLP fitness score. The laboratory procedure effectively yielded pure chemicals H1, H2, H3, H4, and H5, according to structural confirmation using FTIR and ¹H-NMR measurements. Functional group bond vibrations through O-H, N-H, aromatic C-H, aliphatic C-H, ester C=O, amide C=O, and aromatic C=C bonds were demonstrated using FTIR spectroscopy. The accuracy of the experiments was confirmed by a number of structural integrity tests that were checked using ¹H-NMR spectroscopy. These compounds exhibited moderate to considerable antibacterial and antifungal activity against the infection-causing organisms Candida albicans, Escherichia coli, and Staphylococcus aureus, according to biological testing. Conclusion: Eugenol and phthalic anhydride were used in the research study to create novel chemicals that were integrated with pharmaceuticals like sulfamethoxazole and paracetamol. Compound H26, which has the highest binding affinity, is the main inhibitor of the DHFR and MurB enzymes. The proper structure and purity were verified by FTIR and 1H-NMR spectroscopy. Sulfamethoxazole and phenylephrine architectures improved the compounds' antibacterial and antifungal activities against pathogenic microorganisms.

Abstract Three new heterocyclic compounds, derivatives of hexahydropyrimidine (Py4M), thiazinam (Th4M), and oxazinan (OX4M), were synthesized through the reaction of substituted chalcone with guanidine hydrochloride, thiourea, and urea. Spectroscopic techniques such as FT-IR, mass spectrometry, and¹H NMR were used to characterize the synthesized compounds, confirming their proposed structures. The cytotoxicity of all synthesized compounds was evaluated in vitro using the MTT assay after 72 hours against the human breast cancer cell line MCF-7. The results demonstrated good activity of these compounds on MCF-7, particularly Th4M at a high concentration (1000 µg/ml), which showed an inhibition ratio of 76.9%. Three ligand-derived compounds (Py4M, OX4M, Th4M) were docked against MCF-7 breast cancer cells. Th4M exhibited the best binding affinity and potential anticancer activity.