Pub Date : 2025-12-01Epub Date: 2025-09-14DOI: 10.1016/j.chphi.2025.100942
Abdelali Talbi, Yassine Khaaissa, Fadoua Mansouri, Outman El Khouja, Ahmed Rmili, Khalid Nouneh
This study explores the influence of cobalt (Co) doping concentration on the structural, morphological, optical, and electrical properties of zinc sulfide (ZnS) thin films. Both undoped and Co-doped ZnS thin films were successfully deposited on glass substrates using an economical and scalable ultrasonic-assisted chemical vapor deposition (Mist CVD) technique at a substrate temperature of 450 °C. A comprehensive characterization was performed using X-ray diffraction, Raman spectroscopy, scanning electron microscopy, atomic force microscopy, UV–Vis spectrophotometry, and Hall effect measurements. To assess their device relevance, SCAPS-1D simulations were performed by incorporating ZnS:Co as buffer layers in thin-film solar cells. The results show that 4 % Co doping enhances the optoelectronic properties and achieves the highest simulated efficiency of 14.50 %. These findings demonstrate that controlled Co incorporation is a promising route for tailoring ZnS thin films toward efficient buffer layers in photovoltaic devices.
{"title":"Experimental and numerical insights into Co-doped ZnS buffer layers for high-efficiency solar cells","authors":"Abdelali Talbi, Yassine Khaaissa, Fadoua Mansouri, Outman El Khouja, Ahmed Rmili, Khalid Nouneh","doi":"10.1016/j.chphi.2025.100942","DOIUrl":"10.1016/j.chphi.2025.100942","url":null,"abstract":"<div><div>This study explores the influence of cobalt (Co) doping concentration on the structural, morphological, optical, and electrical properties of zinc sulfide (ZnS) thin films. Both undoped and Co-doped ZnS thin films were successfully deposited on glass substrates using an economical and scalable ultrasonic-assisted chemical vapor deposition (Mist CVD) technique at a substrate temperature of 450 °C. A comprehensive characterization was performed using X-ray diffraction, Raman spectroscopy, scanning electron microscopy, atomic force microscopy, UV–Vis spectrophotometry, and Hall effect measurements. To assess their device relevance, SCAPS-1D simulations were performed by incorporating ZnS:Co as buffer layers in thin-film solar cells. The results show that 4 % Co doping enhances the optoelectronic properties and achieves the highest simulated efficiency of 14.50 %. These findings demonstrate that controlled Co incorporation is a promising route for tailoring ZnS thin films toward efficient buffer layers in photovoltaic devices.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100942"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104514","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 : 2025-12-01Epub Date: 2025-09-03DOI: 10.1016/j.chphi.2025.100939
Nethra Kuruthukulangara , D. Thirumalai , I.V. Asharani
Reduced graphene oxide-magnesium oxide nanocomposites (rGO-MgO NCs) were synthesized via a green and sustainable route using Saraca asoca leaf (Sa-leaf) extract as a natural reducing and capping agent. Graphene oxide, prepared using the modified Hummers method, was reduced and combined with MgO nanoparticles (MgO NPs) through a simple grinding technique. Structural and morphological characterizations confirmed the formation of a crystalline face-centered cubic MgO phase with nanorod and spherical morphologies uniformly distributed on rGO sheets. The nanocomposites exhibited an average particle size of 21.5 nm and a reduced band gap of 2.84 eV, enhancing charge separation and visible-light absorption. Under 500 W visible-light irradiation, the rGO-MgO NCs achieved 92.4% degradation of Eosin Y (EY) dye, following first-order kinetics, and demonstrated excellent stability and reusability across multiple cycles. Furthermore, ECOSAR-based toxicity predictions indicated that the degradation byproducts were environmentally benign. These findings highlight the potential of Sa-leaf-mediated rGO-MgO NCs as efficient, sustainable, and eco-friendly photocatalysts for wastewater remediation.
{"title":"Eco-friendly synthesis and photocatalytic application of rGO-MgO nanocomposites for eosin Y dye degradation","authors":"Nethra Kuruthukulangara , D. Thirumalai , I.V. Asharani","doi":"10.1016/j.chphi.2025.100939","DOIUrl":"10.1016/j.chphi.2025.100939","url":null,"abstract":"<div><div>Reduced graphene oxide-magnesium oxide nanocomposites (rGO-MgO NCs) were synthesized via a green and sustainable route using <em>Saraca asoca</em> leaf (<em>Sa</em>-leaf) extract as a natural reducing and capping agent. Graphene oxide, prepared using the modified Hummers method, was reduced and combined with MgO nanoparticles (MgO NPs) through a simple grinding technique. Structural and morphological characterizations confirmed the formation of a crystalline face-centered cubic MgO phase with nanorod and spherical morphologies uniformly distributed on rGO sheets. The nanocomposites exhibited an average particle size of 21.5 nm and a reduced band gap of 2.84 eV, enhancing charge separation and visible-light absorption. Under 500 W visible-light irradiation, the rGO-MgO NCs achieved 92.4% degradation of Eosin Y (EY) dye, following first-order kinetics, and demonstrated excellent stability and reusability across multiple cycles. Furthermore, ECOSAR-based toxicity predictions indicated that the degradation byproducts were environmentally benign. These findings highlight the potential of <em>Sa</em>-leaf-mediated rGO-MgO NCs as efficient, sustainable, and eco-friendly photocatalysts for wastewater remediation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100939"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026346","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 : 2025-12-01Epub Date: 2025-06-15DOI: 10.1016/j.chphi.2025.100903
Em Canh Pham, Huong Ha Ly Hong
Background
The main components of black ginger (BG, Kaempferia parviflora Wall. Ex Baker) show diverse biological effects, especially potential anticancer activity. Furthermore, in silico computational approaches offer a powerful strategy for discovering novel therapeutic candidates from medicinal plants, providing an innovative solution to address the increasing global burden of cancer.
Methods
Tentative identification of phytocompounds of BG extracts was performed using the LC-MS method. Thirty-five phytocompounds of BG were screened using molecular docking with AutoDock Vina software against eleven anticancer targets.
Results
Five BG phytocompounds KP1, KP2, Viscumneoside VI, and 5-Hydroxy-7-methoxyflavone (5H7M) showed the strongest interactions with multiple anticancer targets compared to the reference drugs. KP1 showed good binding affinity (BA) against five targets (HDAC6 (−8.6 Kcal/mol), EGFR (−9.5 Kcal/mol), mTOR (−9.7 Kcal/mol), PI3K (−10.3 Kcal/mol), and PD1 (−7.9 Kcal/mol)). Meanwhile, Viscumneoside VI exhibited good BA against five targets (HDAC6, CDK2, EGFR, PI3K, and PD1 (−7.9 to −9.4 Kcal/mol)), and 5H7M showed good binding affinity against four targets (DHFR, PI3K, KDR, and PDL1 (−9.5 to 10.0 Kcal/mol)). In particular, KP2 showed good binding affinity and hydrogen bond (HB) formation against six targets, including KDR (−9.8 Kcal/mol) and five targets similar to KP1 (−8.3 to −9.9 Kcal/mol). Phytocompounds KP1, KP2, Viscumneoside VI, and 5H7M exhibited some interactions (HB, electrostatic, and hydrophobic) with amino acid residues of DHFR, HDAC6, CDK2, EGFR, PI3K, ALK, and KDR similar to the reference drugs. Furthermore, these phytocompounds showed good in silico ADMET profiles compared to anticancer drugs.
Conclusion
These potential phytocompounds need to be isolated, synthesized and researched more in-depth for the development of new cancer drugs, especially KP1 and KP2.
{"title":"Anticancer activity of phytocompounds of black ginger (Kaempferia parviflora Wall. Ex Baker): In silico approach","authors":"Em Canh Pham, Huong Ha Ly Hong","doi":"10.1016/j.chphi.2025.100903","DOIUrl":"10.1016/j.chphi.2025.100903","url":null,"abstract":"<div><h3>Background</h3><div>The main components of black ginger (BG, <em>Kaempferia parviflora</em> Wall. Ex Baker) show diverse biological effects, especially potential anticancer activity. Furthermore, <em>in silico</em> computational approaches offer a powerful strategy for discovering novel therapeutic candidates from medicinal plants, providing an innovative solution to address the increasing global burden of cancer.</div></div><div><h3>Methods</h3><div>Tentative identification of phytocompounds of BG extracts was performed using the LC-MS method. Thirty-five phytocompounds of BG were screened using molecular docking with AutoDock Vina software against eleven anticancer targets.</div></div><div><h3>Results</h3><div>Five BG phytocompounds KP1, KP2, Viscumneoside VI, and 5-Hydroxy-7-methoxyflavone (5H7M) showed the strongest interactions with multiple anticancer targets compared to the reference drugs. KP1 showed good binding affinity (BA) against five targets (HDAC6 (−8.6 Kcal/mol), EGFR (−9.5 Kcal/mol), mTOR (−9.7 Kcal/mol), PI3K (−10.3 Kcal/mol), and PD1 (−7.9 Kcal/mol)). Meanwhile, Viscumneoside VI exhibited good BA against five targets (HDAC6, CDK2, EGFR, PI3K, and PD1 (−7.9 to −9.4 Kcal/mol)), and 5H7M showed good binding affinity against four targets (DHFR, PI3K, KDR, and PDL1 (−9.5 to 10.0 Kcal/mol)). In particular, KP2 showed good binding affinity and hydrogen bond (HB) formation against six targets, including KDR (−9.8 Kcal/mol) and five targets similar to KP1 (−8.3 to −9.9 Kcal/mol). Phytocompounds KP1, KP2, Viscumneoside VI, and 5H7M exhibited some interactions (HB, electrostatic, and hydrophobic) with amino acid residues of DHFR, HDAC6, CDK2, EGFR, PI3K, ALK, and KDR similar to the reference drugs. Furthermore, these phytocompounds showed good <em>in silico</em> ADMET profiles compared to anticancer drugs.</div></div><div><h3>Conclusion</h3><div>These potential phytocompounds need to be isolated, synthesized and researched more in-depth for the development of new cancer drugs, especially KP1 and KP2.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100903"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330414","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}
Photosynthetic fuel cells, which yield hydrogen energy from photosynthesis, are attracting attention as a next-generation clean energy source. However, the relationship between the power density of photosynthetic fuel cells and the wavelength of incident light has not been made clear despite being an important factor concerning light absorption. In this study, we have measured the dependence of the power generation in photosynthetic fuel cells for the wavelength of incident light and investigated the key molecules that lead to the power generation. It was found that the power density peaks around the wavelength of the light absorption of chlorophyll. These results indicate that the electron generated by the light absorption in chlorophyll becomes the trigger of power generation, the same as the electrons created by the light absorption of chlorophyll become the trigger of the photosynthetic reaction. In addition, we observed the power density enhancement around the light’s wavelength of 520 nm. Considering that the absorption of chlorophyll cannot be observed at around 520 nm, this result indicates that in the power generation of photosynthetic fuel cells, another molecule besides chlorophyll also leads to power generation. Furthermore, we found that Photosynthetic fuel cells using the pheophytin degraded by the desorption of the Mg ion from chlorophyll can also generate power density by light irradiation. From the fact that pheophytin exhibits light absorption at 520 nm, where power density becomes enhanced, the power generation of photosynthetic fuel cells is caused by not only the light absorption of chlorophyll but also the light absorption of pheophytin is also important for the power generation.
{"title":"Role of pheophytin in power generation of photosynthetic fuel cells","authors":"Hitoki Semizo, Ichiro Horii, Reoto Ueda, Yusuke Takahashi, Yasumitsu Matsuo, Hinako Kawakami","doi":"10.1016/j.chphi.2025.100948","DOIUrl":"10.1016/j.chphi.2025.100948","url":null,"abstract":"<div><div>Photosynthetic fuel cells, which yield hydrogen energy from photosynthesis, are attracting attention as a next-generation clean energy source. However, the relationship between the power density of photosynthetic fuel cells and the wavelength of incident light has not been made clear despite being an important factor concerning light absorption. In this study, we have measured the dependence of the power generation in photosynthetic fuel cells for the wavelength of incident light and investigated the key molecules that lead to the power generation. It was found that the power density peaks around the wavelength of the light absorption of chlorophyll. These results indicate that the electron generated by the light absorption in chlorophyll <em>b</em>ecomes the trigger of power generation, the same as the electrons created by the light absorption of chlorophyll <em>b</em>ecome the trigger of the photosynthetic reaction. In addition, we observed the power density enhancement around the light’s wavelength of 520 nm. Considering that the absorption of chlorophyll cannot be observed at around 520 nm, this result indicates that in the power generation of photosynthetic fuel cells, another molecule besides chlorophyll also leads to power generation. Furthermore, we found that Photosynthetic fuel cells using the pheophytin degraded by the desorption of the Mg ion from chlorophyll can also generate power density by light irradiation. From the fact that pheophytin exhibits light absorption at 520 nm, where power density becomes enhanced, the power generation of photosynthetic fuel cells is caused by not only the light absorption of chlorophyll <em>b</em>ut also the light absorption of pheophytin is also important for the power generation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100948"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216287","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 : 2025-12-01Epub Date: 2025-10-19DOI: 10.1016/j.chphi.2025.100954
Mais Mazin Al-Hamdani , Basima A.A. Saleem , Mohammed Ihsan Majeed , Mohamed Ahmed , Helal F. Hetta , Mohammed S. Saddik , Stefan Bräse , Mostafa F. Al-Hakkani
This research investigates the eco-friendly synthesis and comprehensive characterization of cobalt oxide nanoparticles (CoONPs) using turmeric ethanolic extract. Fourier transform infrared spectroscopy confirmed the presence of functional groups in the extract and their involvement in nanoparticle stabilization. Ultraviolet-visible spectroscopy revealed an absorption peak at 417 nm, with bandgap energies of 3.45 eV and 3.21 eV for direct and indirect transitions, respectively, as determined by Tauc's plot. X-ray diffraction analysis yielded an average crystallite size of 31.2 nm, while energy-dispersive X-ray spectroscopy verified the elemental composition. The nanoparticles displayed a zeta potential of -21.66 mV, and dynamic light scattering indicated a hydrodynamic diameter of 86.29 nm with a polydispersity index of 0.38. Transmission and scanning electron microscopy demonstrated an average particle size of 26.3 nm, featuring cubic structures and diverse surface morphologies. Antioxidant activity was evaluated using the DPPH assay, resulting in IC50 values of 3.82 mg/mL for the turmeric extract and 1.171 mg/mL for the CoONPs, compared to 0.42 mg/mL for BHT. The antibacterial efficacy of the CoONPs was assessed against Gram-positive Bacillus subtilis and Gram-negative Escherichia coli, with minimum inhibitory concentrations of 25.3 mg/L and 22.8 mg/L, respectively. Furthermore, the nanoparticles exhibited substantial anti-cancer effects, with IC50 values of 26.4 µg/mL against Caco-2 cells and 43.6 µg/mL against MCF-7 cells. This work advances green nanotechnology by integrating scientific innovation with environmental sustainability, thereby opening avenues for further research in materials science and biomedical applications.
{"title":"Facile green synthesis of Co3O4 nanoparticles using turmeric extract: In vitro biomedical activities","authors":"Mais Mazin Al-Hamdani , Basima A.A. Saleem , Mohammed Ihsan Majeed , Mohamed Ahmed , Helal F. Hetta , Mohammed S. Saddik , Stefan Bräse , Mostafa F. Al-Hakkani","doi":"10.1016/j.chphi.2025.100954","DOIUrl":"10.1016/j.chphi.2025.100954","url":null,"abstract":"<div><div>This research investigates the eco-friendly synthesis and comprehensive characterization of cobalt oxide nanoparticles (CoO<img>NPs) using turmeric ethanolic extract. Fourier transform infrared spectroscopy confirmed the presence of functional groups in the extract and their involvement in nanoparticle stabilization. Ultraviolet-visible spectroscopy revealed an absorption peak at 417 nm, with bandgap energies of 3.45 eV and 3.21 eV for direct and indirect transitions, respectively, as determined by Tauc's plot. X-ray diffraction analysis yielded an average crystallite size of 31.2 nm, while energy-dispersive X-ray spectroscopy verified the elemental composition. The nanoparticles displayed a zeta potential of -21.66 mV, and dynamic light scattering indicated a hydrodynamic diameter of 86.29 nm with a polydispersity index of 0.38. Transmission and scanning electron microscopy demonstrated an average particle size of 26.3 nm, featuring cubic structures and diverse surface morphologies. Antioxidant activity was evaluated using the DPPH assay, resulting in IC<sub>50</sub> values of 3.82 mg/mL for the turmeric extract and 1.171 mg/mL for the CoO<img>NPs, compared to 0.42 mg/mL for BHT. The antibacterial efficacy of the CoO<img>NPs was assessed against Gram-positive <em>Bacillus subtilis</em> and Gram-negative <em>Escherichia coli</em>, with minimum inhibitory concentrations of 25.3 mg/L and 22.8 mg/L, respectively. Furthermore, the nanoparticles exhibited substantial anti-cancer effects, with IC<sub>50</sub> values of 26.4 µg/mL against Caco-2 cells and 43.6 µg/mL against MCF-7 cells. This work advances green nanotechnology by integrating scientific innovation with environmental sustainability, thereby opening avenues for further research in materials science and biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100954"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145358184","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 : 2025-12-01Epub Date: 2025-10-06DOI: 10.1016/j.chphi.2025.100951
Yanfeng Li , Ming Ma , Xiaohui Zhang , Luyang Chen , Hua Wang , Rong Chen
As micro and nano-scale devices move toward higher integration and miniaturization, efficient thermal management has become increasingly vital. Among the key factors influencing heat dissipation at the nano-scale is the regulation of solid-liquid interfaces. However, the mechanism by which surface wettability alters the interfacial water structure—and consequently affects interfacial thermal transport—remains insufficiently understood. To address this gap, molecular dynamics (MD) simulations were employed to investigate interfacial thermal transport behaviors in Cu-water nanochannels, with a specific focus on the role of wettability in modulating the dynamic characteristics of interfacial water molecules. The results demonstrate that increased wettability significantly enhances thermal boundary conductance (TBC), primarily by promoting the formation of denser and more stable H-bond networks at the interface. This study highlights the critical role of interfacial H-bonding in regulating thermal transport and provides valuable insights for optimizing thermal efficiency in nanofluidic and nanoelectronic systems.
{"title":"Effect of surface wettability on thermal conductance of Cu-water interface: A molecular dynamics study","authors":"Yanfeng Li , Ming Ma , Xiaohui Zhang , Luyang Chen , Hua Wang , Rong Chen","doi":"10.1016/j.chphi.2025.100951","DOIUrl":"10.1016/j.chphi.2025.100951","url":null,"abstract":"<div><div>As micro and nano-scale devices move toward higher integration and miniaturization, efficient thermal management has become increasingly vital. Among the key factors influencing heat dissipation at the nano-scale is the regulation of solid-liquid interfaces. However, the mechanism by which surface wettability alters the interfacial water structure—and consequently affects interfacial thermal transport—remains insufficiently understood. To address this gap, molecular dynamics (MD) simulations were employed to investigate interfacial thermal transport behaviors in Cu-water nanochannels, with a specific focus on the role of wettability in modulating the dynamic characteristics of interfacial water molecules. The results demonstrate that increased wettability significantly enhances thermal boundary conductance (TBC), primarily by promoting the formation of denser and more stable H-bond networks at the interface. This study highlights the critical role of interfacial H-bonding in regulating thermal transport and provides valuable insights for optimizing thermal efficiency in nanofluidic and nanoelectronic systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100951"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262532","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 : 2025-12-01Epub Date: 2025-10-31DOI: 10.1016/j.chphi.2025.100961
Oksana S. Kremen , Igor B. Bychko , Victor V. Lobanov , Peter E. Strizhak
The interaction between the C70 fullerene and acetylene was investigated using DFT calculations (DFT/B3LYP/6–31G (d, p)). It is shown that the C72H2 formation proceeds through sequential [2 + 1], [2 + 2], and [3 + 2] cycloaddition reactions. The [2 + 1] and [2 + 2] pathways lead to the formation of various isomers with closed- and open-cages due to the cleavage of the C–C bond in C70. Geometrical parameters, charge distribution, and formation energies of the fullerene-acetylene reactive complexes and the C72H2 molecules were determined for eight different types of bonds in C70. Transition-state structures were also characterized. Cycloadduct formation via acetylene activation by C70 requires high activation energies, ranging from 205.67 to 218.02 kJ/mol. In contrast, the [2 + 1] and [3 + 2] cycloadducts can transform to [2 + 2] cycloadduct with activation energies ranging from 4.55 to 37.59 kJ/mol, and high exothermic effect ranges from −217.11 to −302.75 kJ/mol. The [2 + 2] cycloadduct can transform to C72H2 with an attached hydrogen atom and a –ССН fragment, which requires activation energies of 378.35 kJ/mol. The results elucidate the multi-step reaction mechanisms and energy profiles underlying acetylene addition to C70, providing theoretical insight into the reactivity and stability of fullerene derivatives and guidance for understanding fullerene-based chemical processes in catalysis, particularly in conversions of hydrocarbons, and in the design of novel carbon nanostructures.
{"title":"DFT study of interaction of acetylene and C70 fullerene molecules","authors":"Oksana S. Kremen , Igor B. Bychko , Victor V. Lobanov , Peter E. Strizhak","doi":"10.1016/j.chphi.2025.100961","DOIUrl":"10.1016/j.chphi.2025.100961","url":null,"abstract":"<div><div>The interaction between the C<sub>70</sub> fullerene and acetylene was investigated using DFT calculations (DFT/B3LYP/6–31G (d, p)). It is shown that the C<sub>72</sub>H<sub>2</sub> formation proceeds through sequential [2 + 1], [2 + 2], and [3 + 2] cycloaddition reactions. The [2 + 1] and [2 + 2] pathways lead to the formation of various isomers with closed- and open-cages due to the cleavage of the C–C bond in C<sub>70</sub>. Geometrical parameters, charge distribution, and formation energies of the fullerene-acetylene reactive complexes and the C<sub>72</sub>H<sub>2</sub> molecules were determined for eight different types of bonds in C<sub>70</sub>. Transition-state structures were also characterized. Cycloadduct formation via acetylene activation by C<sub>70</sub> requires high activation energies, ranging from 205.67 to 218.02 kJ/mol. In contrast, the [2 + 1] and [3 + 2] cycloadducts can transform to [2 + 2] cycloadduct with activation energies ranging from 4.55 to 37.59 kJ/mol, and high exothermic effect ranges from −217.11 to −302.75 kJ/mol. The [2 + 2] cycloadduct can transform to C<sub>72</sub>H<sub>2</sub> with an attached hydrogen atom and a –С<img>СН fragment, which requires activation energies of 378.35 kJ/mol. The results elucidate the multi-step reaction mechanisms and energy profiles underlying acetylene addition to C<sub>70</sub>, providing theoretical insight into the reactivity and stability of fullerene derivatives and guidance for understanding fullerene-based chemical processes in catalysis, particularly in conversions of hydrocarbons, and in the design of novel carbon nanostructures.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100961"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619890","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 : 2025-12-01Epub Date: 2025-11-20DOI: 10.1016/j.chphi.2025.100979
S. Renuka , K. Dhanaraj , G. Suresh , E. Thenpandiyan , S․ Rubesh Ashok Kumar , K. Ramachandran
An eco-friendly and affordable green synthetic approach was employed to synthesize
ZnO-A and Fe-doped ZnO-A (Fe/ZnO-A) nanoparticles (NPs) using the leaf extract of Aerva lanata to assess their photocatalytic degradation against the major organic dyes Congo Red (CR) and Orange G (OG) under sunlight. FTIR, XRD, UV–Vis, Photoluminescence, SEM, and TEM were used to characterise the products. The results of the above characterisation techniques FTIR, XRD, UV–Vis, and TEM-indicate the formation of ZnO-A and the incorporation of iron ions into the ZnO-A lattice. The strong absorption at 301 nm in the UV region is due to surface plasmon resonance (SPR). The estimated band gap energies of ZnO-A and Fe/ZnO-A are 5.14 and 4.90 eV, respectively. The crystallite sizes of ZnO-A and Fe/ZnO-A nanoparticles were estimated to be 32 and 38 nm, respectively. The nano-hexagonal phase with a wurtzite structure was observed. Morphological analysis confirmed the formation of well-defined rodlike structures, providing a high surface area for catalytic interactions. The reaction kinetics, rate constant calculation, and UV–Vis full-spectrum analysis were analysed for Fe/ZnO-A against the CR dye. The photocatalytic activity results indicate that higher degradation efficiency was observed with Fe/ZnO-A nanoparticles, achieving 99.6 % for CR dyes compared to undoped ZnO-A nanoparticles. These findings highlight the potential of Fe-doped ZnO nanostructures as an eco-friendly, cost-effective material for wastewater treatment.
{"title":"A greenery rodlike ZnO and Fe-doped ZnO photocatalysts for efficient dye removal from wastewater","authors":"S. Renuka , K. Dhanaraj , G. Suresh , E. Thenpandiyan , S․ Rubesh Ashok Kumar , K. Ramachandran","doi":"10.1016/j.chphi.2025.100979","DOIUrl":"10.1016/j.chphi.2025.100979","url":null,"abstract":"<div><div>An eco-friendly and affordable green synthetic approach was employed to synthesize</div><div>ZnO-A and Fe-doped ZnO-A (Fe/ZnO-A) nanoparticles (NPs) using the leaf extract of <em>Aerva lanata</em> to assess their photocatalytic degradation against the major organic dyes Congo Red (CR) and Orange G (OG) under sunlight. FTIR, XRD, UV–Vis, Photoluminescence, SEM, and TEM were used to characterise the products. The results of the above characterisation techniques FTIR, XRD, UV–Vis, and TEM-indicate the formation of ZnO-A and the incorporation of iron ions into the ZnO-A lattice. The strong absorption at 301 nm in the UV region is due to surface plasmon resonance (SPR). The estimated band gap energies of ZnO-A and Fe/ZnO-A are 5.14 and 4.90 eV, respectively. The crystallite sizes of ZnO-A and Fe/ZnO-A nanoparticles were estimated to be 32 and 38 nm, respectively. The nano-hexagonal phase with a wurtzite structure was observed. Morphological analysis confirmed the formation of well-defined rodlike structures, providing a high surface area for catalytic interactions. The reaction kinetics, rate constant calculation, and UV–Vis full-spectrum analysis were analysed for Fe/ZnO-A against the CR dye. The photocatalytic activity results indicate that higher degradation efficiency was observed with Fe/ZnO-A nanoparticles, achieving 99.6 % for CR dyes compared to undoped ZnO-A nanoparticles. These findings highlight the potential of Fe-doped ZnO nanostructures as an eco-friendly, cost-effective material for wastewater treatment.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100979"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619914","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 reports the eco-friendly BaO-enriched zinc-calcium-erbium-borate glasses with the nominal composition xBaO-(79-x)B2O3–13ZnO-7CaO-1Er2O3 (x = 23, 27, 31 and 35 mol% and labelled as BaE1, BaE2, BaE3, and BaE4) developed via the conventional melt-quenching method. The amorphous nature of the glasses was confirmed by X-ray diffraction (XRD) analysis. The doping of BaO composition on density, radiation attenuation and neutron moderation properties was thoroughly examined to explore its potential as a dual nuclear radiation barrier for small modular reactors (SMRs). Experimental gamma ray shielding properties were assessed in narrow beam geometry using gamma sources (133Ba, 22Na, 60Co and 137Cs) and a NaI(Tl) detector. The linear attenuation coefficients were experimentally determined and validated with Phy-X/PSD data, showing good agreement with a relative difference of less than 8 %. The prepared glasses demonstrate superior lower HVL and MFP values at 662 keV compared to other glasses. Neutron moderation parameters, such as logarithmic energy decrement (ξ), required number of collisions (η), relative thermal lethargy (Zth), energy transfer per collision () and macroscopic removal cross-sections at neutron energies of 4 MeV and 25.4 meV were also investigated. This study’s findings reveal that increasing BaO composition improves the nuclear radiation shielding capabilities. Lower BaO content glasses (BaE1 and BaE2) show better neutron moderation, while higher BaO glasses (BaE3 and BaE4) give superior gamma attenuation. The optimised composition exhibited dual radiation shielding efficiency, promoting it as a potential material for nuclear reactor systems
{"title":"Eco-friendly BaO-enriched zinc-calcium-erbium-borate glasses as dual radiation barriers for small modular reactors","authors":"Manjunatha , M.M. Hosamani , A.S. Bennal , M.I. Sayyed","doi":"10.1016/j.chphi.2025.100981","DOIUrl":"10.1016/j.chphi.2025.100981","url":null,"abstract":"<div><div>This study reports the eco-friendly BaO-enriched zinc-calcium-erbium-borate glasses with the nominal composition xBaO-(79-x)B<sub>2</sub>O<sub>3</sub>–13ZnO-7CaO-1Er<sub>2</sub>O<sub>3</sub> (<em>x</em> = 23, 27, 31 and 35 mol% and labelled as BaE1, BaE2, BaE3, and BaE4) developed via the conventional melt-quenching method. The amorphous nature of the glasses was confirmed by X-ray diffraction (XRD) analysis. The doping of BaO composition on density, radiation attenuation and neutron moderation properties was thoroughly examined to explore its potential as a dual nuclear radiation barrier for small modular reactors (SMRs). Experimental gamma ray shielding properties were assessed in narrow beam geometry using gamma sources (<sup>133</sup>Ba, <sup>22</sup>Na, <sup>60</sup>Co and <sup>137</sup>Cs) and a NaI(Tl) detector. The linear attenuation coefficients were experimentally determined and validated with Phy-X/PSD data, showing good agreement with a relative difference of less than 8 %. The prepared glasses demonstrate superior lower HVL and MFP values at 662 keV compared to other glasses. Neutron moderation parameters, such as logarithmic energy decrement (ξ), required number of collisions (η), relative thermal lethargy (Z<sub>th</sub>), energy transfer per collision (<span><math><msub><mi>E</mi><mrow><mi>s</mi><mi>h</mi><mi>a</mi><mi>r</mi><mi>e</mi></mrow></msub></math></span>) and macroscopic removal cross-sections<span><math><mrow><mspace></mspace><mo>(</mo><msub><mi>∑</mi><mi>R</mi></msub><mo>)</mo></mrow></math></span> at neutron energies of 4 MeV and 25.4 meV were also investigated. This study’s findings reveal that increasing BaO composition improves the nuclear radiation shielding capabilities. Lower BaO content glasses (BaE1 and BaE2) show better neutron moderation, while higher BaO glasses (BaE3 and BaE4) give superior gamma attenuation. The optimised composition exhibited dual radiation shielding efficiency, promoting it as a potential material for nuclear reactor systems</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100981"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619903","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 : 2025-12-01Epub Date: 2025-07-29DOI: 10.1016/j.chphi.2025.100918
Luehao Shen , Zhipeng Li , Xiao Li , Xinping Long , Bisheng Tan
TNB, triazole, tetrazole, furoxan, guanidine, etc. are the basic building blocks for building high-energy compounds. Compounds with different structures and properties can be obtained by combining them in different ways (through atomic or group bridging, spiking, fusing, etc.). How to measure the effectiveness of their connection is what we must consider when designing high-energy compounds. Guanidine is Y-aromatic, and it is connected with other single or several aromatic rings to form large π-π interconnected compounds. The large π-π separation energy can measure the additional stabilization energy of large π-π interconnected structures due to electron delocalization, which is a new index of aromatic extension or aromaticity of compounds. It is also a major index of molecular deformability of high-energy compounds proposed by us (such as resonance energy, strain energy, large π-π separation energy, molecular polarizability, etc.), how these molecular deformability indicators affect the energy and stability of explosive molecules is a question that needs to be answered. In this paper, the large π-π separation energies of large π-π interconnected guanidine derivatives are calculated by the density functional method and the design of isodesmic reactions. The influence of molecular deformability on trigger bonds is revealed, and the understanding of the nature of trigger bonds is improved.
{"title":"Large π-π interconnected guanidine based high-energy compounds and their trigger bonds","authors":"Luehao Shen , Zhipeng Li , Xiao Li , Xinping Long , Bisheng Tan","doi":"10.1016/j.chphi.2025.100918","DOIUrl":"10.1016/j.chphi.2025.100918","url":null,"abstract":"<div><div>TNB, triazole, tetrazole, furoxan, guanidine, etc. are the basic building blocks for building high-energy compounds. Compounds with different structures and properties can be obtained by combining them in different ways (through atomic or group bridging, spiking, fusing, etc.). How to measure the effectiveness of their connection is what we must consider when designing high-energy compounds. Guanidine is Y-aromatic, and it is connected with other single or several aromatic rings to form large π-π interconnected compounds. The large π-π separation energy can measure the additional stabilization energy of large π-π interconnected structures due to electron delocalization, which is a new index of aromatic extension or aromaticity of compounds. It is also a major index of molecular deformability of high-energy compounds proposed by us (such as resonance energy, strain energy, large π-π separation energy, molecular polarizability, etc.), how these molecular deformability indicators affect the energy and stability of explosive molecules is a question that needs to be answered. In this paper, the large π-π separation energies of large π-π interconnected guanidine derivatives are calculated by the density functional method and the design of isodesmic reactions. The influence of molecular deformability on trigger bonds is revealed, and the understanding of the nature of trigger bonds is improved.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100918"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144756941","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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