Eko Adi Prasetyanto , Untung Gunawan , Dion Notario , Enade Perdana Istyastono , Meyliana Lukman Djaya , Shakira Aprillia Tanudjaja , Atthar Luqman Ivansyah
{"title":"Unraveling the molecular recognition mechanism of voriconazole and functional monomers in molecularly imprinted polymer design","authors":"Eko Adi Prasetyanto , Untung Gunawan , Dion Notario , Enade Perdana Istyastono , Meyliana Lukman Djaya , Shakira Aprillia Tanudjaja , Atthar Luqman Ivansyah","doi":"10.1016/j.sajce.2025.12.002","DOIUrl":"10.1016/j.sajce.2025.12.002","url":null,"abstract":"<div><div>Molecularly imprinted polymers (MIP) offer highly selective recognition toward target analytes, yet their performance critically depends on the strength and nature of template–monomer interactions in the pre-polymerization stage. This study aims to develop a novel, integrative host-guest interaction approach that combines theoretical and experimental methodologies to support a rational MIP design framework. The computational elucidates the molecular recognition mechanism between voriconazole and monomers relevant to MIP formation, providing a detailed description of the complex stability and selectivity governed by non-covalent interactions. The interaction between voriconazole and 2-hydroxyethyl methacrylate (HEMA) was stabilized predominantly by hydrogen bonding and van der Waals interactions using a combination of energy analysis and electron density descriptors, supported by favorable binding energy and orbital overlap characteristics. Further investigation of multi-monomer complexes revealed that a 1:7 template-to-monomer ratio yields the most stable configuration, indicating cooperative binding effects. Non-covalent interaction analyses provided a comprehensive visualization of the domains of interaction and electron density features responsible for imprint specificity. Laboratory investigation, including the association constant and Job plot methods, confirmed the interaction of voriconazole and HEMA complex with a Ka value of 660±3729 M−1 and 1:7 template-to-monomer ratio at equilibrium in chloroform. These findings enhance the understanding of how non-covalent interactions govern the establishment of high-fidelity recognition sites and demonstrate the potential of computational assessments for the rational design of MIP, with implications for subsequent laboratory synthesis of MIP-based sensors.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 339-357"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145736218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abdul M. Sulaiman , Putu H Setyarini , Khairul Anam , Siti Norasmah Surip , Chin Wei Lai
{"title":"Sustainable corrosion inhibition of A36 steel in 1 M HCl using a citrus peel–surfactant bio-hybrid: Linking green chemistry with industrial-grade thermal performance","authors":"Abdul M. Sulaiman , Putu H Setyarini , Khairul Anam , Siti Norasmah Surip , Chin Wei Lai","doi":"10.1016/j.sajce.2025.12.020","DOIUrl":"10.1016/j.sajce.2025.12.020","url":null,"abstract":"<div><div>In response to the growing demand for environmentally sustainable corrosion mitigation strategies in acidic industrial environments, a novel bio-hybrid corrosion inhibitor (CI30@CSE) is proposed, in which lauryl betaine (LB) in a commercial CI30 formulation is replaced by Citrus sinensis peel extract (CSE), a renewable agricultural waste-derived component. This work represents one of the first attempts to directly integrate a plant-based extract into an industrial-grade surfactant inhibitor system while preserving high inhibition performance. The hybrid system was systematically evaluated using potentiodynamic polarization and electrochemical impedance spectroscopy, complemented by surface characterization (SEM, AFM) and spectroscopic analyses (FTIR, UV–Vis), together with density functional theory (DFT) and Monte Carlo simulations to elucidate adsorption behavior. CI30@CSE demonstrated a maximum inhibition efficiency of 97.88% at an optimal concentration of 400 ppm, outperforming the conventional CI30 inhibitor (93.76%), thereby confirming that substitution with a biomass-derived component can enhance protection without sacrificing industrial-level performance in 1 M HCl. Surface analysis via SEM and AFM confirmed the formation of denser, smoother, and more coherent protective films on A36 steel, while spectroscopic evidence and molecular simulations revealed strengthened adsorption stability and synergistic molecular interactions between the surfactant matrix and bioactive constituents of CSE. By valorizing citrus peel waste and partially replacing synthetic surfactants with a renewable bio-based alternative, this study contributes to circular chemical design and greener corrosion control strategies, offering a promising pathway toward high-performance, lower-toxicity corrosion inhibitors suitable for sustainable industrial applications.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 531-550"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145924090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Predicting nanofiltration performance: A Runge-Kutta numerical framework for ion-specific rejection and flux-driven selectivity inversion in single and mixed salts","authors":"Rasha Amer Hajarat","doi":"10.1016/j.sajce.2025.11.018","DOIUrl":"10.1016/j.sajce.2025.11.018","url":null,"abstract":"<div><h3>Objectives</h3><div>This study systematically investigates the synergistic effects of operational parameters, membrane properties, and ionic characteristics on ion rejection in nanofiltration (NF). The primary objectives are to (1) model ion transport mechanisms via the extended Nernst-Planck equation, (2) quantify rejection for key ions (K⁺, Br⁻, Cl⁻, SO₄²⁻, PO₄³⁻) across variable fluxes (10⁻⁷–10⁻⁵ m³/m²/s) and pore radii (0.4–5 nm), and (3) elucidate competitive ion interactions in multicomponent systems.</div></div><div><h3>Methods</h3><div>A novel numerical model integrating the extended Nernst-Planck equation with a fourth-order Runge-Kutta analysis was developed. The model was applied to both single (KBr, KCl, K₂SO₄, K₃PO₄) and mixed salt solutions to calculate ion concentrations and rejection rates under defined boundary conditions.</div></div><div><h3>Results</h3><div>The analysis yielded three critical advances: (i) Cation rejection (K⁺, up to 99 %) consistently exceeded anion rejection in single salts due to charge interactions. (ii) In mixtures, Br⁻ achieved anomalously high rejection (80 %) attributable to its optimal ionic radius and dynamic membrane charge effects. (iii) Competitive ion displacement induced negative rejection for Cl⁻ and PO₄³⁻, highlighting previously unreported flux-driven selectivity inversions.</div></div><div><h3>Conclusion</h3><div>This work establishes a predictive link between membrane design (pore size), operational flux, and ion-specific properties (charge, radius) across different environments. The findings demonstrate that tailored membrane optimization must account for competitive ion transport, advancing the rational design of high-efficiency NF systems for selective ion removal.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 509-517"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145924177","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Assessment of microplastics in water and sediment from Megech river, major tributary to Lake Tana","authors":"Mequanent Esubalew Nigatu , Tewodros Nigatu Bitaw , Sisay Wondmagegn Molla , Abrham Bayeh Wassie","doi":"10.1016/j.sajce.2025.12.014","DOIUrl":"10.1016/j.sajce.2025.12.014","url":null,"abstract":"<div><div>Ethiopia is the second largest importer of raw plastic materials in Central and Eastern Africa with fastest-growing plastic industry in the continent. Plastic pollution is a serious problem in the country and the government has started an awareness campaign for its reduction. This work is an initial attempt to evaluate the occurrence, abundance and characterization of microplastics (MPs) in shape, color and size from surface water and sediment of Megech River and its tributaries into Lake Tana, Ethiopia. As a result, the average abundance of MPs in surface water and sediment from 11 sampling sites were 0.55±0.31 items/L and 19.39 ± 11.91 items/Kg respectively. From the obtained total of 137 MP particles, the dominant shape, color and size were fragment (32.9%, 40.63%), transparent (30.17%, 29.69%), and <0.5 mm (47%, 47%) for surface water and sediment respectively. A significant difference in MP abundance was observed in the transition from upper rural to urban areas and lower rural, with higher concentrations distributed from urban tributaries to the main Megech River. This pattern is attributed to anthropogenic activities from Gondar city, which the River passes through. These results can be used to augment the current database of MPs pollution and provide useful references for further research.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 501-508"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ida Sriyanti , Muhammad Rama Almafie , Rahma Dani , Leni Marlina , Laida Neti Mulyani , Raisha Syafira Ap Idjan , Meutia Kamilatun Nuha Ap Idjan , Yuli Kurniawati
{"title":"Optimization of PVP/PCL nanofiber diameter using coaxial electrospinning: response surface methodology and physicochemical characterization","authors":"Ida Sriyanti , Muhammad Rama Almafie , Rahma Dani , Leni Marlina , Laida Neti Mulyani , Raisha Syafira Ap Idjan , Meutia Kamilatun Nuha Ap Idjan , Yuli Kurniawati","doi":"10.1016/j.sajce.2025.11.023","DOIUrl":"10.1016/j.sajce.2025.11.023","url":null,"abstract":"<div><div>The electrospinning process offers a versatile platform for fabricating polymer-based nanofibers; however, precise parameter optimization is essential to achieve desirable morphology and performance. This study focuses on optimizing the coaxial electrospinning parameters for PCL/PVP nanofiber fabrication using Response Surface Methodology (RSM). A quadratic regression model was established to assess the combined effects of PCL concentration (10–15% w/v), PVP concentration (10–15% w/v), collector distance (120–160 mm), and applied voltage (12–20 kV) on nanofiber diameter. Statistical analysis confirmed the model’s robustness and predictive accuracy (<em>p</em> < 0.0001; R² = 0.9995; Adjusted R² = 0.9990; Predicted R² = 0.9983). The optimized condition yielded nanofibers with an average diameter of 526 nm and uniform morphology. Mechanical characterization indicated balanced tensile properties (tensile strength ∼10 MPa; elongation at break ∼5%; Young’s modulus 49–51 MPa), while surface wettability tests revealed improved hydrophilicity with a water contact angle of 70–79° FTIR analysis identified intermolecular hydrogen bonding between PCL and PVP, and XRD confirmed a semi-crystalline structure with crystallinity of 33–37%. The findings demonstrate that RSM is an effective statistical tool for process optimization in coaxial electrospinning, enabling systematic control over nanofiber morphology and performance. This optimized approach provides a reliable framework for designing composite nanofibers with tunable structural and physicochemical properties, supporting their potential use in biomedical and materials engineering applications.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 298-315"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145680948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Cut Fatimah Zuhra, Muhammad Zulham Efendi Sinaga, Rini Hardiyanti, Petronella Tambunan, Mariati Uly Artha, Zeli Amelia Putri, Esra Claudia, Wilza Fithri Azzahra
{"title":"Modification starch of breadfruit (Artocarpus altilis) through esterification reaction with fatty acid as pesticides in controlled-release formulation","authors":"Cut Fatimah Zuhra, Muhammad Zulham Efendi Sinaga, Rini Hardiyanti, Petronella Tambunan, Mariati Uly Artha, Zeli Amelia Putri, Esra Claudia, Wilza Fithri Azzahra","doi":"10.1016/j.sajce.2025.11.020","DOIUrl":"10.1016/j.sajce.2025.11.020","url":null,"abstract":"<div><div>Technological advancements, particularly in agriculture, have now entered the stage of smart agrarian practices. One of the latest innovations in this practice is controlled-release pesticides. The use of hydrophobic materials can reduce the release rate of pesticides, which has long been an environmental issue. Starch properties can be modified according to needs by substituting the OH group with fatty acids through esterification reactions. In this study, breadfruit starch was modified with various fatty acids using a urea/NaOH solvent. The modified starch was successfully synthesized, as confirmed by FTIR, 1H NMR, TGA, SEM analyses, and also by examining the effects of the degree of substitution (DS), swelling power, and solubility (in water and DMSO). The results showed that starch modified with stearic acid achieved the best solubility value of 17.04 % and the lowest swelling power of 3.25 %, supported by data from other characterizations. The research concluded that the starch modified through esterification resulted in hydrophobic starch, and the method used was found to be optimal.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 618-625"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Sustainable synthesis of Ag and Cu nanoparticles using Quercus infectoria gall extract: A morphological perspective","authors":"Oka Shinta Sekar Kirana , Zulfa Syaifana Muslih , Fatimah Nurus Shobah , Retno Purbowati , Ade Irma Rozafia , Afifah Rosyidah , Wahyu Prasetyo Utomo , Norazlianie Sazali , Djoko Hartanto","doi":"10.1016/j.sajce.2025.12.003","DOIUrl":"10.1016/j.sajce.2025.12.003","url":null,"abstract":"<div><div>This research employed <em>Quercus infectoria</em> gall (QIG) extract as a reducing agent to produce metal nanoparticles (MNPs: Ag and Cu) and unveiled the reaction composition - MNPs morphology relationship. MNPs were synthesized by varying the volume ratio of metal ion solutions to QIG extract (1:1, 2:1, 4:1, and 8:1). Maximum absorption at specific wavelengths (Ag: 406–415 nm, and Cu: 320–325 nm) indicated the optimum formation of the AgNPs 8:1, and CuNPs 2:1. AgNPs were elongated and ellipsoid-shaped, while CuNPs were elongated block-shaped. The average size of AgNPs and CuNPs was 108 nm and 197.6 nm, respectively. The difference in the morphology and particle size of MNPs could be correlated with the reducibility of the metal ions and the presence of reducing groups (-OH) in the QIG extract. Metal ions with higher reduction potentials (Ag) tend to form more spherical MNPs due to the rapid reduction and nucleation of the MNPs. The ions with lower reduction potential (Cu) require a longer reduction time. This provides sufficient time for crystal growth, resulting in elongated particle morphology. This work provides a facile and sustainable strategy for designing MNPs with different morphologies.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 380-388"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145736220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The untapped potential of highly selective potentiometric cholesterol biosensors for the screening and monitoring of cholesterol concentrations in body fluids including serum","authors":"Caglar Berkel, Oguz Özbek","doi":"10.1016/j.sajce.2025.11.009","DOIUrl":"10.1016/j.sajce.2025.11.009","url":null,"abstract":"","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 235-237"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Md. Khalid Hossain Shishir , Md. Ashraful Alam , Raton Kumar Bishwas , Mohammad Minnatul Karim , S.M. Nur Alam , Gazi Md. Arifuzzaman Khan
{"title":"Crystallographic insights into copper oxide nanoparticles synthesized via a unique sol-gel method: Antibacterial activity and photocatalytic evaluation","authors":"Md. Khalid Hossain Shishir , Md. Ashraful Alam , Raton Kumar Bishwas , Mohammad Minnatul Karim , S.M. Nur Alam , Gazi Md. Arifuzzaman Khan","doi":"10.1016/j.sajce.2025.11.006","DOIUrl":"10.1016/j.sajce.2025.11.006","url":null,"abstract":"<div><div>A unique sol-gel method was employed to synthesize high-purity copper oxide nanoparticles (CuO NPs) using starch as a natural stabilizer and citric acid as a gelling agent, enabling precise control over nucleation, growth and structural integrity. The synthesized CuO NPs were analyzed utilizing various techniques, including X-ray diffraction (XRD), Fourier Transform Infrared (FTIR), UV–Vis spectroscopy, Dynamic Light Scattering, Zeta potential, Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray spectroscopy. XRD analysis validated monoclinic crystal structure with average crystallite size of 21.72 nm and 100 % CuO purity, while SEM revealed uniformly spherical particles. FTIR spectroscopy showed distinct absorption bands at 598.49 cm⁻¹ and 532.83 cm⁻¹ for Cu–O stretching and UV–Vis analysis indicated an absorption peak at 392.08 nm with a 2.01 eV band gap, suggesting sunlight-driven photocatalytic potential. The measured zeta potential of +27.92 mV indicates moderate colloidal stability. The CuO NPs exhibited antibacterial activity against <em>Staphylococcus aureus</em> while no inhibitory effect was observed against multi-drug resistant <em>Escherichia coli</em>. The photocatalytic performance was evaluated through sunlight-assisted degradation of methylene blue, achieving an efficiency of about 88 % within 210 min. This study aims to synthesize high-purity, well-dispersed CuO NPs for precise control over structure and stability. The work’s impact lies in showcasing bio-assisted CuO NPs as efficient sunlight-driven photocatalysts and effective antibacterial agents, highlighting their promise for sustainable environmental and biomedical applications.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 162-179"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Effect of gypsum addition on syngas production during CO2-assisted gasification of pinewood","authors":"Athi-enkosi Mavukwana , Kiran Burra , Ashwani Gupta","doi":"10.1016/j.sajce.2025.10.009","DOIUrl":"10.1016/j.sajce.2025.10.009","url":null,"abstract":"<div><div>This study investigates the potential synergistic effects of incorporating gypsum in CO<sub>2</sub>-assisted gasification of pinewood. The synergistic interaction between pinewood and gypsum enhanced the efficiency of pinewood conversion into syngas, while simultaneously facilitating the conversion of gypsum into chemically valuable substances, such as calcium sulfide. During gasification, pinewood generated substantial quantities of tars and unreactive char. Tars, being compounds of considerable stability, present a significant obstacle in terms of achieving high conversion efficiency. The presence of gypsum increased the syngas yield from the conversion of char and tars. The results presented here empirically examined the impact of varying quantities of gypsum on the production of hydrogen (H<sub>2</sub>) and syngas during its CO<sub>2</sub>-assisted gasification with pinewood. The overall yield of syngas increased by up to 11.7 % while the LHV improved by 12.5 % using 16.67 wt.% of gypsum in pinewood. However, increased mass fractions of gypsum to 50 wt.% negatively affected the syngas production and reduced the syngas yield and LHV by 22 % and 21 %, respectively.</div></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":"55 ","pages":"Pages 92-99"},"PeriodicalIF":0.0,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145467800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}