South African Journal of Chemical Engineering最新文献

{"title":"Enhancing photocatalytic activity of Fe2O3/TiO2 with gelatin: A fuzzy logic analysis of mesoporosity and iron loading","authors":"","doi":"10.1016/j.sajce.2024.08.011","DOIUrl":"10.1016/j.sajce.2024.08.011","url":null,"abstract":"<div><p>The synthesis of mesoporous Fe₂O₃/TiO₂ heterostructures using a P123-Gelatin hybrid template has been investigated for enhanced photocatalytic degradation of methylene blue under visible light. The study focused on the effect of gelatin concentration on mesoporosity, iron content, particle size, and surface area of Fe₂O₃/TiO₂. The results showed that the Fe₂O₃/TiO₂ composites exhibited superior photocatalytic activity compared to individual TiO₂ and Fe₂O₃. This enhancement was attributed to the optimized gelatin concentration, which increases mesoporosity and Fe₂O₃ incorporation, facilitating efficient electron transfer and photo-electron conversion for methylene blue oxidation. Additionally, a fuzzy logic analysis was conducted to correlate the physicochemical properties of the composites with their photocatalytic activities. This analysis identified iron loading and mesoporosity as theion dominant factors affecting photocatalytic efficiency, with a high correlation coefficient. The study concluded that mesoporous Fe₂O₃/TiO₂ synthesized with the P123-Gelatin template significantly improves methylene blue degradation. This improvement is primarily due to the synergistic effect of large pore diameter and Fe³⁺/Ti⁴⁺ interaction. The fuzzy logic model provided accurate predictions, confirming the critical role of iron loading and mesoporosity in enhancing photocatalytic performance.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524001008/pdfft?md5=856e5aa1e2204f5f4921cf0034de1b06&pid=1-s2.0-S1026918524001008-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Drug loading methods and kinetic release models using of mesoporous silica nanoparticles as a drug delivery system: A review","authors":"","doi":"10.1016/j.sajce.2024.08.013","DOIUrl":"10.1016/j.sajce.2024.08.013","url":null,"abstract":"<div><p>Oral drug administration remains one of the most convenient routes due to its Simplicity, high patient compliance, and cost-effectiveness. However, many medicinal products available on the market exhibit poor water solubility, which adversely affects the dissolution rate of drugs in biological fluids. Drug loading is a promising strategy to produce highly stable amorphous drugs with improved dissolution rates, solubility, and bioavailability. Mesoporous silica nanoparticles (MSNs) are particularly advantageous due to their tunable surface area, pore size, and pore volume, making them suitable to load various molecules such as drugs, genes, and proteins. The use of mathematical models is crucial for predicting and analyzing the release profile of active molecules and diffusion patterns within delivery systems. This enables the design and development of new systems with more desirable release patterns. This review provides an overview of MSNs and drug loading methods, discusses the mechanisms of drug release and release kinetic models using mesoporous carriers, and highlights critical considerations in designing MSNs, such as particle stability and cytotoxicity.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524001021/pdfft?md5=3a307555083b49f747b33565ee046c0d&pid=1-s2.0-S1026918524001021-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142157610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tailoring structural and magnetic properties: Cd²⁺ and Cu²⁺ co-doped Ni-Zn ferrite nanoparticles via sol-gel auto-combustion","authors":"","doi":"10.1016/j.sajce.2024.08.009","DOIUrl":"10.1016/j.sajce.2024.08.009","url":null,"abstract":"<div><p>In this research work, we have incorporated paramagnetic Cu²⁺ and diamagnetic Cd²⁺ cations in spinel ferrites. By adjusting the concentrations of Cu²⁺ and Cd²⁺, it is possible to achieve a balance between enhanced electrical conductivity, desired magnetic properties, and suitable structural characteristics for applications in high-frequency devices, magnetic sensors, and electromagnetic interference (EMI) suppression through a synergistic effect. The sol-gel auto-combustion method was employed to synthesize Cd²⁺ and Cu²⁺ co-doped Ni_0.5Zn_0.5-x-yCu_xCd_yFe₂O₄ (x = y = 0.0, 0.05, 0.1, 0.15, 0.2) ferrite nanoparticles. Structural, morphological-compositional, functional, and magnetic properties of the nanoparticles were characterized using X-ray diffraction (XRD), field emission scanning electron microscopy with energy dispersive spectroscopy (FESEM-EDS), Fourier-transform infrared spectroscopy (FT-IR), and vibrating sample magnetometry (VSM). The XRD results confirmed the single-phase spinel structures with lattice constants increasing with higher dopant concentrations. The average crystallite sizes were found in the range of 38.14 - 42.68 nm and lattice constants in the range of 8.389 - 8.423 Å. Morphological analysis revealed agglomeration, consistent with the stoichiometric proportions during synthesis. There is a decreasing trend in nanograin sizes in the range of 40 to 73 nm with the concentration. FT-IR spectra verified the spinel structures through characteristic absorption bands around 600 cm⁻¹ and 400 cm⁻¹. Magnetic measurements indicated a decrease in saturation magnetization with increasing dopant levels indicating their potential use in electromagnetic wave absorption and magnetic memory devices.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000982/pdfft?md5=50a2a89697248cbc94f1acecd2f1cc56&pid=1-s2.0-S1026918524000982-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142239473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative study on groundwater quality assessment of Chennai District, Tamil Nadu during 2019-2020","authors":"","doi":"10.1016/j.sajce.2024.08.006","DOIUrl":"10.1016/j.sajce.2024.08.006","url":null,"abstract":"<div><p>The groundwater usage for household, industrial and agricultural needs is largely depends upon the nature and composition of various dissolved components present in the water. A comparison of groundwater quality of Chennai district in 2019 and 2020 for its potability and its hydrogeochemical characteristics were studied using the physicochemical data of representative samples from 36 observation wells obtained during pre monsoon and post monsoon seasons. The chosen wells are spatially distributed in the study region. The present work was carried out using the water quality data consisting of various physicochemical parameters and major ions concentration pertaining to groundwater analysis of the study location obtained from State Groundwater and Surface Water Resources Data Centre (SGSRDC), Taramani, Chennai, India. Water quality parameters such as pH, total dissolved solids(TDS), total hardness(TH), total alkalinity(TA), Ca²⁺, Mg²⁺, Cl^‒, SO₄^2‒, and NO₃^‒,were used to calculate the water quality index (WQI) by weighted arithmetic method. The groundwater quality is ascertained from the calculated WQI values with reference to Bureau of Indian Standards (BIS). The results of WQI calculation reveals that in the pre monsoon period of both 2019 and 2020, around 30 % samples fall under good category and 55 % samples fall under poor quality. In the post monsoon period of 2019, 70 % samples are of good quality, whereas for 2020, 61 % samples are of poor quality. Correlation analysis of water quality parameters and bivariant plots of major ions were plotted to decipher the hydrogeochemical characteristics of groundwater. TDS, TH and electrical conductivity (EC) exhibits a strong positive correlations with Ca²⁺, Mg²⁺, Na⁺, Cl^- and SO₄^2- ions. The Piper diagrams of the ground water samples of the study area reveal its hydrochemical facies as Na-Cl type. The Gibbs diagram of the groundwater samples shows that water-rock interactions and evaporation are the predominant factors in controlling the ground water chemistry.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000957/pdfft?md5=95d0f76639e5d4f3b395ce318f9ed290&pid=1-s2.0-S1026918524000957-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142122760","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of hydraulic retention time and effluent recycle ratio on biogas production from POME using UASB-HCPB fermentor assisted with ultrafiltration membrane at mesophilic condition","authors":"","doi":"10.1016/j.sajce.2024.08.012","DOIUrl":"10.1016/j.sajce.2024.08.012","url":null,"abstract":"<div><p>Biogas is renewable energy produced through anaerobic digestion based on palm oil mill effluent. Biogas production is overgrowing and is carried out in various bioreactors, such as the Upflow Anaerobic Sludge Blanket - Hollow Centered Packed Bed fermentor. Even though this process is considered successful in producing biogas, it has not adopted a recycling system. Therefore, the remaining sludge (effluent) after the processing process is generally not reused and is thrown into the environment, which still has the opportunity to produce biogas. The combination of the performance of the the Upflow Anaerobic Sludge Blanket - Hollow Centered Packed Bed fermentor with an ultrafiltration membrane is one of the latest innovations to reduce the volume of effluent wasted through recycling the effluent (retentate) into the feed tank. This research aims to produce biogas from liquid waste from palm oil mills using an Up-flow Anaerobic Sludge Blanket-Hollow Centered Packed Bed fermentor combined with ultrafiltration membranes under mesophilic conditions. In this research examines the effect of hydraulic retention time and the effluent recycling ratio on the pH profile, alkalinity, production, biogas composition, and kinetics of biogas production. The research began with loading up by varying the hydraulic retention time, namely 40, 25, and 10, until reaching the target hydraulic retention time of 6 days in a 5.4 L fermentor with a pH of 7 ± 0.2 under mesophilic conditions. Next, the effect of the recycling ratio was studied by varying the effluent (retentate) recycling ratio, namely 0, 15, and 25 %. The parameters analyzed are pH, M-Alkalinity, total solids, volatile solids, total suspended solids, volatile suspended solids, chemical oxygen demand, volume, and biogas composition. The organic content in the substrate is used as a kinetic parameter for biogas production using the modified Gompertz, Logistic, and Monod kinetic equation. The research results show that in mesophilic conditions, a recycling ratio of 25 % shows better results compared to ratios of 0 and 15 % where biogas production is 20×10^-5 L/mgVS.day, with a best composition of methane, carbon dioxide and hydrogen sulfide each of 88.2; 10.8; and 0.07 % (v/v), with ΔVS decomposition at 15 % and 25 % recycle ratio of 42.50 and 45.83 % (w/v). The equation for the biogas production rate constant as a function of temperature obtained is the biogas production rate constant: <span><math><mrow><mrow><mi>M</mi><mo>=</mo></mrow><mfrac><mrow><mn>299.8</mn></mrow><mrow><mrow><mn>1</mn><mo>+</mo><mtext>exp</mtext></mrow><mo>(</mo><mrow><mfrac><mrow><mn>14</mn><mrow><mo>.</mo><mn>28</mn></mrow></mrow><mrow><mn>299.8</mn></mrow></mfrac><mrow><mo>(</mo><mrow><mn>0</mn><mrow><mo>.</mo><mn>39</mn><mo>−</mo><mi>t</mi></mrow></mrow><mo>)</mo></mrow><mrow><mo>+</mo><mn>2</mn></mrow></mrow><mo>)</mo></mrow></mfrac></mrow></math></span> for logistic model, <span><math><mrow><mrow><mi>M</mi><mo>=</mo","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S102691852400101X/pdfft?md5=a959bb28fd9dba73990364fdab4d1df1&pid=1-s2.0-S102691852400101X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142077119","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sustainable removal of pigment dye from traditional batik textile wastewater using ZnO photocatalysis","authors":"","doi":"10.1016/j.sajce.2024.08.010","DOIUrl":"10.1016/j.sajce.2024.08.010","url":null,"abstract":"<div><p>Wastewater management in the textile industry poses significant challenges, especially for small-scale facilities lacking proper treatment systems. As an alternative solution, in-situ wastewater treatment has gained prominence. Presently, solar-driven photocatalytic materials offer a promising avenue for effective wastewater remediation. This study employed a one-step probe ultrasonication method to synthesize ZnO nanoparticles with exceptional photocatalytic properties. Comprehensive optimization was undertaken to achieve ZnO particles with superior photocatalytic performance. The effects of various parameters, including wave amplitude (ranging from 0 to 80 %), ultrasonication time (from 0 to 45 min), and precursor zinc acetate concentration (between 0.1 to 0.3 M), were thoroughly investigated. By carefully controlling these conditions, non-agglomerated ZnO particles significantly improved photocatalytic activity, especially under visible-light conditions, when treating wastewater from the textile industry. The produce particle at 0.1 M in conjunction with maximum ultrasonication time and amplitude, provide more dispersed particle with smaller particle sizes. The photocatalytic process exhibited remarkable efficiency, with up to 98 % of the textile waste degraded within 60 min of reaction time using the ZnO particle produced under this condition. Moreover, this higher photocatalytic activity was supported by the rate of kinetic constant of 0.0365 min⁻¹, representing the pseudo-first-order kinetic. Furthermore, this research highlights the robust reusability of ZnO as a photocatalytic material, which remained stable even after three consecutive cycles. These findings affirm that ZnO particles synthesized through the probe ultrasonication method hold great potential for treating dye-containing textile effluents, providing a sustainable and effective solution for addressing this environmental concern.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000994/pdfft?md5=b713163e8ac5723efe2309c823cb6757&pid=1-s2.0-S1026918524000994-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142084224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The investigation of mechanism isoniazid adsorption onto cassia fistula-based activated carbon","authors":"","doi":"10.1016/j.sajce.2024.08.008","DOIUrl":"10.1016/j.sajce.2024.08.008","url":null,"abstract":"<div><p>The utilization of activated carbon as an efficient adsorbent is well-established, driven by its porous structure and expansive surface area. This study investigates the potential of Cassia fistula (Golden shower) as a precursor for activated carbon synthesis using K₂CO₃ activation, leveraging its organic properties known for high porosity and adsorption capacity. This research aims to investigate the feasibility of utilizing Cassia fistula-derived activated carbon (GSAC) for isoniazid removal from water. The study encompasses a two-step activation process—chemical and physical—with varying parameters to optimize surface area and porosity. The carbonization process involves hydrothermal and pyrolysis techniques with controlled conditions. The temperature used in this study is based on the TGA analysis to examine its thermal stability. Batch experiments examine the adsorption equilibrium and kinetics of isoniazid onto GSAC samples, revealing high adsorption capacity and rapid equilibrium attainment by GSAC 1:1 (700°C). The study culminates in the identification of a strong chemical bond between GSAC and isoniazid, implying efficient adsorption potential as confirmed by FTIR and SEM analysis before and after adsorption. The adsorption characteristic is examined with an isotherm and kinetic model. The highest predicted GSAC capacity reaches 219,807 mg/g, emphasizing its promising adsorption capabilities. This work underscores Cassia fistula-based activated carbon as a viable, cost-effective, and eco-friendly adsorbent for isoniazid removal, with implications for diverse applications. The synthesis process parameters, activation methods, and insights into the adsorption mechanism contribute to the understanding of effective adsorbent production and enhance the potential of activated carbon for various industrial contexts.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000970/pdfft?md5=cbb837d5230a8b21c88c86612f4949bf&pid=1-s2.0-S1026918524000970-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142049733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reusability and regeneration of antibacterial filter immobilized zinc oxide nanoparticles on white silica gel beads coated with chitosan","authors":"","doi":"10.1016/j.sajce.2024.08.007","DOIUrl":"10.1016/j.sajce.2024.08.007","url":null,"abstract":"<div><p>Most antibacterial air filters show good performance for single-use. However, reusable ones are also essential for reducing cost, emergency use, and environmental reduction waste, which are still less attention by researchers. This study investigated the reusability and regeneration capabilities of air filters containing zinc oxide nanoparticles immobilized on white silica gel beads coated with chitosan (ZnO<img>ChSi). TEM confirmed nanoparticle size of 11.5 ± 2 nm and dispersed particles. Bacteria-containing spore (<em>Bacillus subtilis</em>) was used to investigate the antibacterial properties of the air filter. The reusable ZnO<img>ChSi air filter showed antibacterial properties up to the fourth cycle (4 × 48 h) with &gt;20% efficacy and was no longer practical for the fifth cycle. The regenerated ZnO<img>ChSi air filter still performed relatively high antibacterial properties until the third cycle (3 × 48 h) with &gt;50% efficacy and was slowly decreased for continued use. This regeneration test confirmed that the cleansing (heating) method carried out once after 2 × 48 h re-activated the antibacterial properties of the filter. The zinc content release was 1.186 mg/L (0.012% from 10.245 g of the zinc oxide filter).</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000969/pdfft?md5=5614b3431621c12a8d380460bb81d1f3&pid=1-s2.0-S1026918524000969-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142077118","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modelling of size recovery curves for minerals in teeter bed separator for processing iron ore fines","authors":"","doi":"10.1016/j.sajce.2024.08.001","DOIUrl":"10.1016/j.sajce.2024.08.001","url":null,"abstract":"<div><p>Teeter bed separator has gained significant importance and appeared as a viable option for beneficiation of high alumina and low iron content Indian iron ore fines. Modelling particle separation in a Teeter bed separator from the first principles of particle mechanics and fluid dynamics has been challenging due to the complex interactions of forces acting on particles in varying flow regimes. So, the size recovery curve is a viable option for assessing the separation performance of this separator. This investigation systematically examines the suitability of the Teeter bed separator in reducing the alumina content in Indian iron ore fines. Thorough experimentation and statistical analysis confirm the separator's suitability for beneficiation. Careful consideration was also exercised in choosing a suitable mathematical model to characterize mineral size recovery curves. In this research work Modified Hyperbolic Tangent model, Hyperbolic Tangent model, Weibull model, Rosin-Rammler type model, Erasmus model, and Power function model have better fitted for size recovery. Out of which the Modified Hyperbolic Tangent models for all the data sets indicated the better ability to fit the size recovery data than other models. This innovative approach aligns with the principles of circular economy, aiming to optimize resource utilization and minimize waste throughout the production process. Furthermore, a suitable mathematical model is selected to represent the size recovery curves for minerals by adopting the statistical analysis approach to describe the process. The results may pave the way for the Indian iron ore beneficiation process to increase production yield and improve product quality for low-grade iron ore utilisation.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000908/pdfft?md5=3586c5c11e6ff9b8e781f8f9d8756143&pid=1-s2.0-S1026918524000908-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141953934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT studies on the performance of BN nanocage (B12N12) as adsorbent and sensor for fosfomycin","authors":"","doi":"10.1016/j.sajce.2024.08.005","DOIUrl":"10.1016/j.sajce.2024.08.005","url":null,"abstract":"<div><p>The investigation focused on exploring the potential applications of the BN nanocage (B₁₂N₁₂) as both an adsorbent and a sensor for removing and detecting fosfomycin (FM) using density functional theory computations. In this respect, the interaction of FM with B₁₂N₁₂ was evaluated at 3 different configurations and the most stable one was determined. The results showcased the interaction between FM and B₁₂N₁₂, highlighting the feasibility, exothermic nature, and spontaneity of the interaction, emphasizing the effectiveness of B₁₂N₁₂ as an FM adsorbent. Moreover, the study scrutinized the influence of water as a solvent and different temperatures on the thermodynamic parameters. Interestingly, the results indicated that these factors had negligible impacts on the interactions. Nonetheless, it was noted that the interactions were a bit stronger in vacuum and at lower temperatures. Additionally, the Frontier Molecular Orbital (FMO) analysis exhibited a bandgap of 6.716 eV for B₁₂N₁₂, which increased by approximately 90 % to 13.381 eV upon FM adsorption, indicating a significant reduction in the electrochemical conductivity of BN nanocage during the FM adsorption process, thereby hinting at its potential use as an analytical signal for the electrochemical detection of FM.</p></div>","PeriodicalId":21926,"journal":{"name":"South African Journal of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1026918524000945/pdfft?md5=8c1d3ccbc6856c00aff81eb1d08c962c&pid=1-s2.0-S1026918524000945-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141953830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}