Pub Date : 2026-02-01Epub Date: 2025-12-26DOI: 10.1016/j.nanoso.2025.101602
M.M. Arman , Eman S. Mansor
The perovskite nanoparticles LaFeO3 (LFO), La0.5Sm0.5FeO3 (LSFO), and La0.5Nd0.5FeO3 (LNFO) were prepared in a single phase using the citrate method. The X-ray diffraction (XRD) pattern illustrates the nanoparticles were formed in an orthorhombic structure with a crystallite size in the range of 36–40 nm. The FESEM images show the presence of pores in the morphology of the samples, leading to an increase of the surface to volume ratio of the samples. The saturation magnetization of LFO raised from 0.57 emu/g to 1.46 emu/g for LSFO and to 2.44 emu/g for LNFO samples. The sample LNFO has the lowest direct energy gap (1.903 eV). The LNFO exhibited enhanced optical absorbance characteristics in comparison with neat LFO. The degrading capacities of the produced LNFO were investigated at xenon light illumination and in an aqueous congo red (CR) solution. The photocatalytic effectiveness of the LFO, and LNFO were around 85 % and 99.9 % respectively. The condition of degradation was optimized. Our research indicates that LNFO may serve as photocatalysts to break down the congo red dye with a removal percentage of more than 99 % at pH3, dose 1.5 g/L and dye concentration 25 mg/L.
{"title":"Studying the physical properties of LaFeO3, La0.5Sm0.5FeO3, and La0.5Nd0.5FeO3 perovskite nanoparticles with a comparative photocatalytic degradation of Congo Red dye","authors":"M.M. Arman , Eman S. Mansor","doi":"10.1016/j.nanoso.2025.101602","DOIUrl":"10.1016/j.nanoso.2025.101602","url":null,"abstract":"<div><div>The perovskite nanoparticles LaFeO<sub>3</sub> (LFO), La<sub>0.5</sub>Sm<sub>0.5</sub>FeO<sub>3</sub> (LSFO), and La<sub>0.5</sub>Nd<sub>0.5</sub>FeO<sub>3</sub> (LNFO) were prepared in a single phase using the citrate method. The X-ray diffraction (XRD) pattern illustrates the nanoparticles were formed in an orthorhombic structure with a crystallite size in the range of 36–40 nm. The FESEM images show the presence of pores in the morphology of the samples, leading to an increase of the surface to volume ratio of the samples. The saturation magnetization of LFO raised from 0.57 emu/g to 1.46 emu/g for LSFO and to 2.44 emu/g for LNFO samples. The sample LNFO has the lowest direct energy gap (1.903 eV). The LNFO exhibited enhanced optical absorbance characteristics in comparison with neat LFO. The degrading capacities of the produced LNFO were investigated at xenon light illumination and in an aqueous congo red (CR) solution. The photocatalytic effectiveness of the LFO, and LNFO were around 85 % and 99.9 % respectively. The condition of degradation was optimized. Our research indicates that LNFO may serve as photocatalysts to break down the congo red dye with a removal percentage of more than 99 % at pH3, dose 1.5 g/L and dye concentration 25 mg/L.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101602"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836962","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}
This study examines heat and mass transfer in a quad-3D hybrid nanofluid composed of SWCNT, MWCNT, Fe₃O₄, and C₂H₆O₂ dispersed in transformer oil over a nonlinear exponentially stretching sheet. Physical effects such as radiation, Brownian motion, thermophoresis, magnetic and electric fields, heterogeneous–homogeneous reactions, and convective boundary conditions are included. Using Lie group transformations, the governing PDEs are reduced to nonlinear ODEs and solved with MATLAB’s bvp4c. A smart-computing model based on an ANN-enabled Levenberg–Marquardt backpropagation deep feedforward algorithm (LMBPDFA) is developed using 312 data points to predict heat and mass transfer characteristics. The ANN shows high accuracy, with MSE values of 10⁻¹ ⁰–10⁻⁷ and absolute errors of 10⁻⁹–10⁻⁵ when compared to numerical solutions. Key physical parameters' effects on flow, temperature, and concentration profiles are analysed, along with variations in drag force, Nusselt number, and Sherwood number. Comparative results with existing literature confirm the model’s reliability. he numerical and ANN-based analyses demonstrate a significant enhancement in heat and mass transfer characteristics of the quad-3D hybrid nanofluid (SWCNT–MWCNT–Fe₃O₄–C₂H₆O₂/transformer oil). An increase in the solid volume fraction of nanoparticles from 0.5 % to 2 % enhances the effective thermal conductivity by approximately 28–42 %, leading to a corresponding increase in the local Nusselt number by 18–35 %. The presence of thermal radiation increases the temperature profile by nearly 15–22 %, while stronger magnetic field strength lessens fluid velocity by 20–30 % due to Lorentz force effects. Brownian motion and thermophoresis parameters jointly increase nanoparticle concentration by about 25–40 %, thereby raising the Sherwood number by 14–27 %. The skin friction coefficient increases by 10–18 % with stronger electric and magnetic fields. The ANN–LMBPDFA model achieves high predictive accuracy, with mean squared error (MSE) ranging from 10⁻¹ ⁰ to 10⁻⁷ and absolute errors between 10⁻⁹ and 10⁻⁵, confirming close agreement with bvp4c numerical solutions. Comparative validation with published studies shows deviations below 1–3 %, establishing the robustness and reliability of the proposed framework.
{"title":"High performance AI-machine learning enabled Levenberg–Marquardt algorithm for thermo-energy storage in tetra hybrid nanofluids","authors":"Deepika Khandelwal , Sumit Gupta , Chandra Prakash Jain , Pawan Kumar Jain","doi":"10.1016/j.nanoso.2025.101604","DOIUrl":"10.1016/j.nanoso.2025.101604","url":null,"abstract":"<div><div>This study examines heat and mass transfer in a quad-3D hybrid nanofluid composed of SWCNT, MWCNT, Fe₃O₄, and C₂H₆O₂ dispersed in transformer oil over a nonlinear exponentially stretching sheet. Physical effects such as radiation, Brownian motion, thermophoresis, magnetic and electric fields, heterogeneous–homogeneous reactions, and convective boundary conditions are included. Using Lie group transformations, the governing PDEs are reduced to nonlinear ODEs and solved with MATLAB’s <em>bvp4c</em>. A smart-computing model based on an ANN-enabled Levenberg–Marquardt backpropagation deep feedforward algorithm (LMBPDFA) is developed using 312 data points to predict heat and mass transfer characteristics. The ANN shows high accuracy, with MSE values of 10⁻¹ ⁰–10⁻⁷ and absolute errors of 10⁻⁹–10⁻⁵ when compared to numerical solutions. Key physical parameters' effects on flow, temperature, and concentration profiles are analysed, along with variations in drag force, Nusselt number, and Sherwood number. Comparative results with existing literature confirm the model’s reliability. he numerical and ANN-based analyses demonstrate a significant enhancement in heat and mass transfer characteristics of the quad-3D hybrid nanofluid (SWCNT–MWCNT–Fe₃O₄–C₂H₆O₂/transformer oil). An increase in the solid volume fraction of nanoparticles from 0.5 % to 2 % enhances the effective thermal conductivity by approximately <strong>28–42 %</strong>, leading to a corresponding increase in the local Nusselt number by <strong>18–35 %</strong>. The presence of thermal radiation increases the temperature profile by nearly <strong>15–22 %</strong>, while stronger magnetic field strength lessens fluid velocity by <strong>20–30 %</strong> due to Lorentz force effects. Brownian motion and thermophoresis parameters jointly increase nanoparticle concentration by about <strong>25–40 %</strong>, thereby raising the Sherwood number by <strong>14–27 %</strong>. The skin friction coefficient increases by <strong>10–18 %</strong> with stronger electric and magnetic fields. The ANN–LMBPDFA model achieves high predictive accuracy, with <strong>mean squared error (MSE) ranging from 10⁻¹ ⁰ to 10⁻⁷</strong> and <strong>absolute errors between 10⁻⁹ and 10⁻⁵</strong>, confirming close agreement with <em>bvp4c</em> numerical solutions. Comparative validation with published studies shows deviations below <strong>1–3 %</strong>, establishing the robustness and reliability of the proposed framework.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101604"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939012","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}
In this study, Ni/Al composites modified with gambier leaf extract (Ni/Al/Ug) were successfully synthesized using the coprecipitation method and then characterized using XRD, FTIR, BET, SEM, TEM, Zeta Potential, UV–Vis DRS, and XPS. The characterization results indicate that the layered Ni/Al structure remains intact after modification, with the presence of polyphenolic groups from Ug bound to the surface. The specific surface area increases, the morphology becomes more porous, and the bandgap energy decreases, thereby enhancing photocatalytic activity. Performance testing showed that Ni/Al–Ug exhibits high selectivity toward Reactive Violet (RV) compared to four other dyes (DY, RY, DO, and RR), attributed to enhanced π–π stacking interactions and electrostatic interactions mediated by Ug. Although the adsorption capacity decreases compared to Ni/Al, the photodegradation efficiency significantly increases, especially under optimal conditions of pH 3 and reaction time of 120 min, with RV degradation reaching 87.63 %. Kinetic studies followed a pseudo-first-order model with a rate constant of 0.01549 min−1, nearly twice that of Ni/Al. Reusability tests demonstrated high stability with 70.53 % efficiency after five cycles. Scavenger tests indicated that hydroxyl radicals (•OH) and superoxide radicals (•O2-) are the dominant reactive species in the photodegradation mechanism. Overall, Ni/Al/Ug has proven to be a selective, efficient, and stable material for the treatment of anionic dye waste.
{"title":"Eco-engineered Ni/Al composites with Uncaria gambir leaf extract: A selective photocatalyst for anionic dye removal","authors":"Jefri Jefri , Najma Annuria Fithri , Yulizah Hanifah , Alfan Wijaya , Amri Amri , Nur Ahmad , Aldes Lesbani","doi":"10.1016/j.nanoso.2026.101614","DOIUrl":"10.1016/j.nanoso.2026.101614","url":null,"abstract":"<div><div>In this study, Ni/Al composites modified with gambier leaf extract (Ni/Al/Ug) were successfully synthesized using the coprecipitation method and then characterized using XRD, FTIR, BET, SEM, TEM, Zeta Potential, UV–Vis DRS, and XPS. The characterization results indicate that the layered Ni/Al structure remains intact after modification, with the presence of polyphenolic groups from Ug bound to the surface. The specific surface area increases, the morphology becomes more porous, and the bandgap energy decreases, thereby enhancing photocatalytic activity. Performance testing showed that Ni/Al–Ug exhibits high selectivity toward Reactive Violet (RV) compared to four other dyes (DY, RY, DO, and RR), attributed to enhanced π–π stacking interactions and electrostatic interactions mediated by Ug. Although the adsorption capacity decreases compared to Ni/Al, the photodegradation efficiency significantly increases, especially under optimal conditions of pH 3 and reaction time of 120 min, with RV degradation reaching 87.63 %. Kinetic studies followed a pseudo-first-order model with a rate constant of 0.01549 min<sup>−1</sup>, nearly twice that of Ni/Al. Reusability tests demonstrated high stability with 70.53 % efficiency after five cycles. Scavenger tests indicated that hydroxyl radicals (•OH) and superoxide radicals (•O<sub>2</sub><sup>-</sup>) are the dominant reactive species in the photodegradation mechanism. Overall, Ni/Al/Ug has proven to be a selective, efficient, and stable material for the treatment of anionic dye waste.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101614"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145939010","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}
The alarming rise of antimicrobial resistance (AMR) has prompted the search for alternative strategies beyond conventional antibiotics. Nickel hydroxide nanoparticles (Ni(OH)₂ NPs) are promising antimicrobial agents, yet their practical application is hindered by colloidal instability and potential cytotoxicity. Herein, we report a green and optimized synthesis of Ni(OH)₂ nanoparticles using cottonwood (Ceiba pentandra) honey as a natural bioreductor, followed by surface modification with oligochitosan to enhance stability and biocompatibility. The synthesis parameters were systematically optimized by varying pH, honey concentration, precursor concentration, and reaction time. The optimal conditions (pH 10, 5 % honey, 0.05 M precursor, and 30 min) were selected based on yielded Ni(OH)₂ nanoparticles with the highest UV–Vis absorbance intensity, the strongest Ni–OH fingerprint bands in FTIR, and the most uniform particle morphology. Morphological analyses confirmed the formation of quasi-spherical nanoparticles with the particle size is ∼56 nm. Surface modification with oligochitosan markedly increased the zeta potential (+60.99 mV) and hydrodynamic size, indicating strong electrosteric stabilization. Antibacterial evaluation revealed a substantial enhancement in activity after oligochitosan coating, with minimum inhibitory concentrations (MICs) reduced by 3.62-fold against Staphylococcus aureus and 4.25-fold against Pseudomonas aeruginosa compared to uncoated Ni(OH)₂ nanoparticles. Toxicity evaluation via brine shrimp lethality test indicated improved biocompatibility of the coated nanocomposites. Collectively, this study establishes a sustainable and effective strategy for producing stable, bioactive Ni(OH)₂–oligochitosan nanocomposites with strong potential as next-generation antibacterial materials.
{"title":"Honey-mediated green synthesis and systematic optimization of Ni(OH)₂ nanoparticles with oligochitosan surface modification: Structural characterization, enhanced stability, and antibacterial biocompatibility","authors":"Saidun Fiddaroini , Berlian Zetta Batari , Budi Mulyati , Ahmad Luthfi Fahmi , Yosep Yuswanto Tri Ananda , Andini , Moh. Farid Rahman , Akhmad Sabarudin","doi":"10.1016/j.nanoso.2025.101606","DOIUrl":"10.1016/j.nanoso.2025.101606","url":null,"abstract":"<div><div>The alarming rise of antimicrobial resistance (AMR) has prompted the search for alternative strategies beyond conventional antibiotics. Nickel hydroxide nanoparticles (Ni(OH)₂ NPs) are promising antimicrobial agents, yet their practical application is hindered by colloidal instability and potential cytotoxicity. Herein, we report a green and optimized synthesis of Ni(OH)₂ nanoparticles using cottonwood (<em>Ceiba pentandra</em>) honey as a natural bioreductor, followed by surface modification with oligochitosan to enhance stability and biocompatibility. The synthesis parameters were systematically optimized by varying pH, honey concentration, precursor concentration, and reaction time. The optimal conditions (pH 10, 5 % honey, 0.05 M precursor, and 30 min) were selected based on yielded Ni(OH)₂ nanoparticles with the highest UV–Vis absorbance intensity, the strongest Ni–OH fingerprint bands in FTIR, and the most uniform particle morphology. Morphological analyses confirmed the formation of quasi-spherical nanoparticles with the particle size is ∼56 nm. Surface modification with oligochitosan markedly increased the zeta potential (+60.99 mV) and hydrodynamic size, indicating strong electrosteric stabilization. Antibacterial evaluation revealed a substantial enhancement in activity after oligochitosan coating, with minimum inhibitory concentrations (MICs) reduced by 3.62-fold against <em>Staphylococcus aureus</em> and 4.25-fold against <em>Pseudomonas aeruginosa</em> compared to uncoated Ni(OH)₂ nanoparticles. Toxicity evaluation via brine shrimp lethality test indicated improved biocompatibility of the coated nanocomposites. Collectively, this study establishes a sustainable and effective strategy for producing stable, bioactive Ni(OH)₂–oligochitosan nanocomposites with strong potential as next-generation antibacterial materials.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101606"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836961","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}
Pub Date : 2026-02-01Epub Date: 2025-12-02DOI: 10.1016/j.nanoso.2025.101586
Ahmed A. Hadi , Rawaa A. Faris , Khudhair A.K. Al‑Rudaini , Zainab F. Mahdi
The treatment of wastewater generated by oil refineries employing photocatalysis offers a new, environmentally friendly approach. Carbon nanotubes that are multiwall and functionalized (f-MWCNTs) provide a catalyst for this method and utilize sunlight as the energy source. Material and Methods: f-MWCNTs were synthesized from stock solutions of wastewater from Samawah refinery, using ultrasonic-assisted oxidation. To examine the success of the method, we employed FTIR, XRD, FESEM and zeta potential measurements to show that chemical reactivity and absorption capacity increased with f-MWCNTs. These methods revealed that upscale manufacturing will meet any increase in demand for larger supplies. Why Do It: The resulting course of this research was to answer this question. We found that we could use Ordinary Sunlight or sunlight accompanied with a DPSS (diode pumped solid state) laser (532 nm, 120 mW/mm2) as energy source for treatment by f-MWCNTs. Results: The degradation kinetics of refinery wastewater under photocatalysis showed a good fit with pseudo-second-order model, verifying an important connection between the adsorption of pollutants and available active sites on f-MWCNTs. Data indicate that under sunlight, the rate constant (K) was 0.0025 g· mg^-1 · min^-1 and maximum adsorption capacity 55.55 mg/g. Even though its adsorption capacity was smaller (30.30 mg/g), the DPSS laser's irradiation produced a higher rate constant (K=0.0115 g·mg^). Under the conditions of the DPSS laser, we were told that degradation rates peak 71.5 % and 80.91 % under sunlight they%E2 %€%99re reported.
{"title":"Innovative approach to purifying petroleum refinery wastewater: The role of photocatalytic functionalized MWCNTs","authors":"Ahmed A. Hadi , Rawaa A. Faris , Khudhair A.K. Al‑Rudaini , Zainab F. Mahdi","doi":"10.1016/j.nanoso.2025.101586","DOIUrl":"10.1016/j.nanoso.2025.101586","url":null,"abstract":"<div><div>The treatment of wastewater generated by oil refineries employing photocatalysis offers a new, environmentally friendly approach. Carbon nanotubes that are multiwall and functionalized (f-MWCNTs) provide a catalyst for this method and utilize sunlight as the energy source. Material and Methods: f-MWCNTs were synthesized from stock solutions of wastewater from Samawah refinery, using ultrasonic-assisted oxidation. To examine the success of the method, we employed FTIR, XRD, FESEM and zeta potential measurements to show that chemical reactivity and absorption capacity increased with f-MWCNTs. These methods revealed that upscale manufacturing will meet any increase in demand for larger supplies. Why Do It: The resulting course of this research was to answer this question. We found that we could use Ordinary Sunlight or sunlight accompanied with a DPSS (diode pumped solid state) laser (532 nm, 120 mW/mm2) as energy source for treatment by f-MWCNTs. Results: The degradation kinetics of refinery wastewater under photocatalysis showed a good fit with pseudo-second-order model, verifying an important connection between the adsorption of pollutants and available active sites on f-MWCNTs. Data indicate that under sunlight, the rate constant (K) was 0.0025 g· mg^-1 · min^-1 and maximum adsorption capacity 55.55 mg/g. Even though its adsorption capacity was smaller (30.30 mg/g), the DPSS laser's irradiation produced a higher rate constant (K=0.0115 g·mg^). Under the conditions of the DPSS laser, we were told that degradation rates peak 71.5 % and 80.91 % under sunlight they%E2 %€%99re reported.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101586"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145693459","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}
Pub Date : 2026-02-01Epub Date: 2025-12-10DOI: 10.1016/j.nanoso.2025.101597
Jamelah S. Al-Otaibi , Y. Sheena Mary , A. Saral , M. Cristina Gamberini
Understanding how anticancer drugs interact with metallic nanoclusters is essential for developing next-generation sensing and delivery platforms. In this study, we investigate the adsorption behavior, spectroscopic response, reactivity, and biological binding characteristics of Palbociclib (PCB) on a gold triatomic cluster (Au3) using an integrated computational framework. Density functional theory (DFT) calculations reveal strong and site-selective adsorption of PCB on Au3 accompanied by pronounced charge transfer and significant modulation of the molecule’s electronic structure including reduced HOMO-LUMO gaps, enhanced polarizability, and improved nonlinear optical (NLO) characteristics. Vibrational and SERS analyses show characteristic red shifts and intensity enhancements, confirming stable coordination through key nitrogen and oxygen bearing functional groups. Solvent-phase calculations further demonstrate that PCB-Au3 complexes gain substantial stabilization in aqueous media, reinforcing their potential in biological environments. Molecular docking and 100 ns molecular dynamics simulations with the 5GS4 protein indicate that both free PCB and PCB-Au3 form thermodynamically favorable and dynamically stable complexes, with PCB-Au3 exhibiting enhanced interaction diversity through hydrophobic, hydrogen-bonding, and Au-induced electronic effects. MM-GBSA analysis supports these findings, revealing competitive binding energies for both ligands. Collectively, these results highlight Au3 nanoclusters as promising nanoscale scaffolds for SERS-based detection and controlled delivery of PCB, providing valuable insights for cancer diagnostic and theranostic applications.
{"title":"SERS sensing of the biomolecule of Palbociclib (PCB) adsorbed on Au3 cluster: DFT, reactivity, docking and MD simulations","authors":"Jamelah S. Al-Otaibi , Y. Sheena Mary , A. Saral , M. Cristina Gamberini","doi":"10.1016/j.nanoso.2025.101597","DOIUrl":"10.1016/j.nanoso.2025.101597","url":null,"abstract":"<div><div>Understanding how anticancer drugs interact with metallic nanoclusters is essential for developing next-generation sensing and delivery platforms. In this study, we investigate the adsorption behavior, spectroscopic response, reactivity, and biological binding characteristics of Palbociclib (PCB) on a gold triatomic cluster (Au<sub>3</sub>) using an integrated computational framework. Density functional theory (DFT) calculations reveal strong and site-selective adsorption of PCB on Au<sub>3</sub> accompanied by pronounced charge transfer and significant modulation of the molecule’s electronic structure including reduced HOMO-LUMO gaps, enhanced polarizability, and improved nonlinear optical (NLO) characteristics. Vibrational and SERS analyses show characteristic red shifts and intensity enhancements, confirming stable coordination through key nitrogen and oxygen bearing functional groups. Solvent-phase calculations further demonstrate that PCB-Au<sub>3</sub> complexes gain substantial stabilization in aqueous media, reinforcing their potential in biological environments. Molecular docking and 100 ns molecular dynamics simulations with the 5GS4 protein indicate that both free PCB and PCB-Au<sub>3</sub> form thermodynamically favorable and dynamically stable complexes, with PCB-Au<sub>3</sub> exhibiting enhanced interaction diversity through hydrophobic, hydrogen-bonding, and Au-induced electronic effects. MM-GBSA analysis supports these findings, revealing competitive binding energies for both ligands. Collectively, these results highlight Au<sub>3</sub> nanoclusters as promising nanoscale scaffolds for SERS-based detection and controlled delivery of PCB, providing valuable insights for cancer diagnostic and theranostic applications.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101597"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145749792","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}
Pub Date : 2026-02-01Epub Date: 2026-01-09DOI: 10.1016/j.nanoso.2026.101613
M. Gnaneswara Reddy
Examining the significance of magnetic dipole effects with heat source/sink, when a spinning hybrid nanofluid is present across a three-dimensional stretching surface is the aim of the current work. Also, the non- linear thermal radiation with conjugative heat flux is incorporated. Boundary is made stronger using velocity slip and melting. Here, titanium dioxide and silicon dioxide nanoparticles are blended with water as a base fluid. Transformation of similarities are utilised for changing the primary controlling PDEs into non-linear ODEs. The approximate integration of the flow work is obtained using MATLAB's built-in numerical approach, bvp-5c. Numerous physical flow characteristics are examined both numerically and graphically. decreases for higher values of and for both scenarios. The momentum boundary layer falls for for both cases.
{"title":"Numerical modeling and simulation of nanofluid performance in a 3-D stretching sheet","authors":"M. Gnaneswara Reddy","doi":"10.1016/j.nanoso.2026.101613","DOIUrl":"10.1016/j.nanoso.2026.101613","url":null,"abstract":"<div><div>Examining the significance of magnetic dipole effects with heat source/sink, when a spinning hybrid nanofluid is present across a three-dimensional stretching surface is the aim of the current work. Also, the non- linear thermal radiation with conjugative heat flux is incorporated. Boundary is made stronger using velocity slip and melting. Here, titanium dioxide and silicon dioxide nanoparticles are blended with water as a base fluid. Transformation of similarities are utilised for changing the primary controlling PDEs into non-linear ODEs. The approximate integration of the flow work is obtained using MATLAB's built-in numerical approach, bvp-5c. Numerous physical flow characteristics are examined both numerically and graphically.<span><math><mrow><msup><mrow><mi>f</mi></mrow><mrow><mo>′</mo></mrow></msup><mrow><mfenced><mrow><mi>η</mi></mrow></mfenced></mrow></mrow></math></span> decreases for higher values of <span><math><mrow><mi>λ</mi><mo>,</mo><mspace></mspace><msub><mrow><mi>γ</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> and <span><math><mi>A</mi></math></span> for both scenarios. The momentum boundary layer falls for <span><math><mrow><mi>β</mi><mspace></mspace></mrow></math></span>for both cases.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101613"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145938417","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}
Pub Date : 2026-02-01Epub Date: 2026-01-07DOI: 10.1016/j.nanoso.2026.101611
Mehak Bi Bi, Ahsan Ullah
This paper examines the flow characteristics and the thermal performance of hybrid nanofluids (copper and iron oxide nanoparticles dispersed in water) under the influence of magnetic fields and the effect of thermal radiation, and the three-dimensional magneto-hydrodynamic (MHD) Darcy-Forchheimer (D-F) flow past a rotating stretched sheet. The use of hybrid nanofluids is becoming popular because they possess higher thermal characteristics than conventional fluids. The primary objective is to determine the influence of different parameters, like the strength of the magnetic field, rotation, porosity, and inertial forces, on fluid velocities and temperature gradients in hybrid nanofluids. The flow is described by a mathematical model using partial differential equations (PDEs) and reduced, through similarity transformations, to ordinary differential equations (ODEs). The resulting system is numerically solved by the bvp4c method of MATLAB. The research shows five important findings: (1) Cu-Fe3O4/H2O hybrid nanofluid has 39.3 % and local Nusselt number of 4.20 and 5.65, respectively, at 0.3. (2) Strength of magnetic fields (M = 0.5 2.0) decreases the efficiency of heat transfer by 36 % due to Lorentz force-inhibited convection. (3) Rotation parameter (0–0.9) increases heat transfer by 33.6 % through secondary flow generated by Coriolis and better mixing. (4) Non-linear parameter interactions have a deviation of ±6–15 % of non-linear superposition: magnetic-rotation displays −12 % antagonistic interactions, and porosity-inertia displays + 15 % synergistic interactions. (5) Suction parameter (S=0.4–1.0) enhances the heat transfer by 50.2 % with thinning of the boundary layer. The validated engineering correlations (R2>0.96) can optimize the design quickly. The bvp4c adaptive method has a speedup of 66–314x, making it possible to do complete parametric studies (750 cases) in 11 min compared to 27 h using traditional methods. The results have important implications for electronics cooling, solar thermal systems, automotive engineering, and medical devices where heat management is essential.
{"title":"Advancing heat transfer efficiency: Analysis of hybrid nanofluid flow over a rotating stretched sheet","authors":"Mehak Bi Bi, Ahsan Ullah","doi":"10.1016/j.nanoso.2026.101611","DOIUrl":"10.1016/j.nanoso.2026.101611","url":null,"abstract":"<div><div>This paper examines the flow characteristics and the thermal performance of hybrid nanofluids (copper and iron oxide nanoparticles dispersed in water) under the influence of magnetic fields and the effect of thermal radiation, and the three-dimensional magneto-hydrodynamic (MHD) Darcy-Forchheimer (D-F) flow past a rotating stretched sheet. The use of hybrid nanofluids is becoming popular because they possess higher thermal characteristics than conventional fluids. The primary objective is to determine the influence of different parameters, like the strength of the magnetic field, rotation, porosity, and inertial forces, on fluid velocities and temperature gradients in hybrid nanofluids. The flow is described by a mathematical model using partial differential equations (PDEs) and reduced, through similarity transformations, to ordinary differential equations (ODEs). The resulting system is numerically solved by the bvp4c method of MATLAB. The research shows five important findings: (1) Cu-Fe<sub>3</sub>O<sub>4</sub>/H<sub>2</sub>O hybrid nanofluid has 39.3 % and local Nusselt number of 4.20 and 5.65, respectively, at 0.3. (2) Strength of magnetic fields (M = 0.5 2.0) decreases the efficiency of heat transfer by 36 % due to Lorentz force-inhibited convection. (3) Rotation parameter (0–0.9) increases heat transfer by 33.6 % through secondary flow generated by Coriolis and better mixing. (4) Non-linear parameter interactions have a deviation of ±6–15 % of non-linear superposition: magnetic-rotation displays −12 % antagonistic interactions, and porosity-inertia displays + 15 % synergistic interactions. (5) Suction parameter (S=0.4–1.0) enhances the heat transfer by 50.2 % with thinning of the boundary layer. The validated engineering correlations (R<sup>2</sup>>0.96) can optimize the design quickly. The bvp4c adaptive method has a speedup of 66–314x, making it possible to do complete parametric studies (750 cases) in 11 min compared to 27 h using traditional methods. The results have important implications for electronics cooling, solar thermal systems, automotive engineering, and medical devices where heat management is essential.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101611"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145938415","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}
Efficient use of bioresources is essential in order to achieve sustainable development goals, and plays an important role in the reduction of any environmental impact and the improvement of resource efficiency. To this end, the present study investigates the process of obtaining microcrystalline cellulose (MCC) and cellulose nanofibers (CNFs) from corn husks (CHs), which are agricultural waste, under “mild” conditions by employing the organosolvent oxidation method using peroxyacetic acid (PAA). The results obtained at an effective hydromodule of CH:PAA 1:18 g/mL, were: MCC yield – 51.60 %, α-cellulose content – 58.73 ± 3 %, residual lignin – 12.92 ± 0.5 %, hemicellulose – 13.8 ± 0.5 %, ash content (SiO2) – 10.73 ± 0.5 %, and moisture content – 3.57 ± 0.5 %. Furthermore, the effective MCC:FA ratio that was used to obtain CNFs from MCCCH using formic acid (FA) was found to be 1/30 g/mL. The CNF yield achieved with this ratio was 68.67 %, and the average particle size was reduced by 177 times in length and 33 times in width, as compared to the initial MCCCH size. The ζ-potential of the resulting MCC was −19.3 mV and the crystallinity index was 80.9 %. The effectiveness of the PAA/FA approach arises from mild oxidation that selectively removes amorphous cellulose, while preserving crystalline regions, thereby maintaining high crystallinity and contributing to favorable material yields. The physicochemical properties of the resulting high-quality cellulose micro- and nanofibers were compared, and found to have been obtained at good efficiency. The MCC and CNFs obtained have excellent potential for use in the medical field as essential components, and in the development of bioplastics and biocomposites, among other applications.
{"title":"Eco-friendly conversion of corn husk agro-waste into microcrystalline cellulose and cellulose nanofibers","authors":"Nazym Sagiyeva , Kydyrmolla Akatan , Ainur Battalova , Gulfaridat Kampitova , Esbol Shaimardan , Ainur Kabdrakhmanova , Sana Kabdrakhmanova , Madiar Beisebekov","doi":"10.1016/j.nanoso.2025.101610","DOIUrl":"10.1016/j.nanoso.2025.101610","url":null,"abstract":"<div><div>Efficient use of bioresources is essential in order to achieve sustainable development goals, and plays an important role in the reduction of any environmental impact and the improvement of resource efficiency. To this end, the present study investigates the process of obtaining microcrystalline cellulose (MCC) and cellulose nanofibers (CNFs) from corn husks (CHs), which are agricultural waste, under “mild” conditions by employing the organosolvent oxidation method using peroxyacetic acid (PAA). The results obtained at an effective hydromodule of CH:PAA 1:18 g/mL, were: MCC yield – 51.60 %, α-cellulose content – 58.73 ± 3 %, residual lignin – 12.92 ± 0.5 %, hemicellulose – 13.8 ± 0.5 %, ash content (SiO<sub>2</sub>) – 10.73 ± 0.5 %, and moisture content – 3.57 ± 0.5 %. Furthermore, the effective MCC:FA ratio that was used to obtain CNFs from MCC<sub>CH</sub> using formic acid (FA) was found to be 1/30 g/mL. The CNF yield achieved with this ratio was 68.67 %, and the average particle size was reduced by 177 times in length and 33 times in width, as compared to the initial MCC<sub>CH</sub> size. The ζ-potential of the resulting MCC was −19.3 mV and the crystallinity index was 80.9 %. The effectiveness of the PAA/FA approach arises from mild oxidation that selectively removes amorphous cellulose, while preserving crystalline regions, thereby maintaining high crystallinity and contributing to favorable material yields. The physicochemical properties of the resulting high-quality cellulose micro- and nanofibers were compared, and found to have been obtained at good efficiency. The MCC and CNFs obtained have excellent potential for use in the medical field as essential components, and in the development of bioplastics and biocomposites, among other applications.</div></div>","PeriodicalId":397,"journal":{"name":"Nano-Structures & Nano-Objects","volume":"45 ","pages":"Article 101610"},"PeriodicalIF":5.45,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880554","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}
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