Multilayered zinc oxide (ZnO) thin films were successfully deposited by spin coating technique on glass substrates. The number of layers were kept as 5, 10, 15, 20, 25, and 30 and their structural, morphological, elemental, and optical properties were studied. X-ray diffraction (XRD) study confirmed the wurtzite phase. The calculations revealed that the anion-cation bond length increased from 3.79 to 3.91 Å with number of layers. The crystallite size was ∼7–8 nm. Scanning electron microscope (SEM) indicated small cuboidal structure on the surface which led to clustered particles and eventually into a rod-like structures, with the increase in the number of layers. Energy-dispersive X-ray spectroscopy (EDX) revealed information on the elemental composition in which the content of Zn was increased monotonically from 5.5 to 9.9 at.% with increase in layers. Chemical bonds and functional groups were identified using Fourier transform infrared (FTIR) spectroscopy. Additionally, measurements of optical contact angles were performed to evaluate the ZnO thin films' surface wettability which showed that all the thin films were hydrophilic. Comprehensive evolution of properties indicated that spin-coated ZnO thin films can lead to variety of surface architectures, with potential for optical ability.
{"title":"Evolution of surface architectures in sol-gel spin coated multilayered ZnO thin films","authors":"Mahesh Malpani , Saikat Chattopadhyay , R.D.K. Misra , Kamakhya Prakash Misra","doi":"10.1016/j.chphi.2025.100974","DOIUrl":"10.1016/j.chphi.2025.100974","url":null,"abstract":"<div><div>Multilayered zinc oxide (ZnO) thin films were successfully deposited by spin coating technique on glass substrates. The number of layers were kept as 5, 10, 15, 20, 25, and 30 and their structural, morphological, elemental, and optical properties were studied. X-ray diffraction (XRD) study confirmed the wurtzite phase. The calculations revealed that the anion-cation bond length increased from 3.79 to 3.91 Å with number of layers. The crystallite size was ∼7–8 nm. Scanning electron microscope (SEM) indicated small cuboidal structure on the surface which led to clustered particles and eventually into a rod-like structures, with the increase in the number of layers. Energy-dispersive X-ray spectroscopy (EDX) revealed information on the elemental composition in which the content of Zn was increased monotonically from 5.5 to 9.9 at.% with increase in layers. Chemical bonds and functional groups were identified using Fourier transform infrared (FTIR) spectroscopy. Additionally, measurements of optical contact angles were performed to evaluate the ZnO thin films' surface wettability which showed that all the thin films were hydrophilic. Comprehensive evolution of properties indicated that spin-coated ZnO thin films can lead to variety of surface architectures, with potential for optical ability.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100974"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619889","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 : 2025-12-01DOI: 10.1016/j.chphi.2025.100978
Ryan John Laverne , Anjali Sharma , Abha , Aman Tiwari , Sudheesh K. Shukla , Penny P. Govender , Ashok Kumar Mishra
This study presents a comprehensive computational investigation of Luteolin-7-O-β-d-glucoside, a flavonoid glycoside isolated from Cucumis sativus L. (cucumber) seeds, using integrated density functional theory (DFT), molecular mechanics (MM), and ADMET analysis. DFT calculations at the B3LYP/6–31+G(d,p) level are performed to analyze spectroscopic properties (IR, NMR, UV–Visible), nonlinear optical characteristics, frontier molecular orbitals, molecular electrostatic potential surface and thermodynamic parameters. The optimized structure exhibited 150 vibrational modes with no imaginary frequencies. IR and NMR spectra for the titled molecule show good agreement between calculated and experimental spectroscopic data. UV–vis spectrum is reported, and its analysis revealed maximum absorption at 357.50 nm with a transition energy of 3.47 eV and oscillator strength 0.433. Electronic structure analysis demonstrates a narrow HOMO-LUMO gap (0.146 au), indicating high chemical reactivity and charge-transfer capacity. Remarkable phase-dependent NLO characteristics are observed, with first-order hyperpolarizability values 70 times higher than that of the reference molecule urea in the gas phase and 206 times higher in ethanol solution. Molecular docking studies against seven physiologically relevant proteins reveal strong binding affinities and optimal interaction against hepatitis B viral capsid with final intermolecular energy of −13.53 kcal/mol and binding free energy of −10.25 kcal/mol at 30 nM inhibition constant. ADMET analysis indicates favourable safety profiles with moderate bioavailability. The integrated computational approach demonstrates that Luteolin-7-O-β-d-glucoside may be explored as a potential multifunctional drug candidate for hepatitis B, Alzheimer's disease, cancer, type 2 Diabetes and other metabolic diseases, along with nonlinear optical applications that dominate in the liquid phase.
本研究利用集成密度泛函理论（DFT）、分子力学（MM）和ADMET分析对从黄瓜种子中分离的黄酮类苷木犀草素-7- o -β-d-葡萄糖苷进行了全面的计算研究。在B3LYP/ 6-31 +G（d,p）水平上进行DFT计算，分析光谱性质（IR、NMR、uv -可见光）、非线性光学特性、前沿分子轨道、分子静电势面和热力学参数。优化后的结构有150种振型，无虚频率。所得分子的红外和核磁共振光谱计算值与实验值吻合较好。紫外可见光谱分析表明，该材料在357.50 nm处最大吸收，跃迁能为3.47 eV，振荡强度为0.433。电子结构分析表明，HOMO-LUMO隙窄（0.146 au），表明具有较高的化学反应性和电荷转移能力。观察到显著的相依赖性NLO特性，其一阶超极化率值在气相中比参考分子尿素高70倍，在乙醇溶液中比参考分子高206倍。与7种生理相关蛋白的分子对接研究表明，在30 nM抑制常数下，该蛋白与乙型肝炎病毒衣壳具有较强的结合亲和力和最佳的相互作用，最终分子间能为- 13.53 kcal/mol，结合自由能为- 10.25 kcal/mol。ADMET分析显示良好的安全性和中等的生物利用度。综合计算方法表明，木黄素-7- o -β-d-葡萄糖苷可以作为一种潜在的多功能候选药物，用于治疗乙型肝炎、阿尔茨海默病、癌症、2型糖尿病和其他代谢疾病，以及在液相中占主导地位的非线性光学应用。
{"title":"DFT, MM and ADMET integrated computations on a naturally occurring biomolecule (Luteolin-7-O-β-d-glucoside) and its interaction with various protein-receptors reveal its phase-dependent nonlinear optical and multifunctional drug activity","authors":"Ryan John Laverne , Anjali Sharma , Abha , Aman Tiwari , Sudheesh K. Shukla , Penny P. Govender , Ashok Kumar Mishra","doi":"10.1016/j.chphi.2025.100978","DOIUrl":"10.1016/j.chphi.2025.100978","url":null,"abstract":"<div><div>This study presents a comprehensive computational investigation of Luteolin<em>-7-O-β-<span>d</span>-</em>glucoside, a flavonoid glycoside isolated from <em>Cucumis sativus</em> L. (cucumber) seeds, using integrated density functional theory (DFT), molecular mechanics (MM), and ADMET analysis. DFT calculations at the B3LYP/6–31+<em>G</em>(d,p) level are performed to analyze spectroscopic properties (IR, NMR, UV–Visible), nonlinear optical characteristics, frontier molecular orbitals, molecular electrostatic potential surface and thermodynamic parameters. The optimized structure exhibited 150 vibrational modes with no imaginary frequencies. IR and NMR spectra for the titled molecule show good agreement between calculated and experimental spectroscopic data. UV–vis spectrum is reported, and its analysis revealed maximum absorption at 357.50 nm with a transition energy of 3.47 eV and oscillator strength 0.433. Electronic structure analysis demonstrates a narrow HOMO-LUMO gap (0.146 au), indicating high chemical reactivity and charge-transfer capacity. Remarkable phase-dependent NLO characteristics are observed, with first-order hyperpolarizability values 70 times higher than that of the reference molecule urea in the gas phase and 206 times higher in ethanol solution. Molecular docking studies against seven physiologically relevant proteins reveal strong binding affinities and optimal interaction against hepatitis B viral capsid with final intermolecular energy of −13.53 kcal/mol and binding free energy of −10.25 kcal/mol at 30 nM inhibition constant. ADMET analysis indicates favourable safety profiles with moderate bioavailability. The integrated computational approach demonstrates that Luteolin<em>-7-O-β-<span>d</span>-</em>glucoside may be explored as a potential multifunctional drug candidate for hepatitis B, Alzheimer's disease, cancer, type 2 Diabetes and other metabolic diseases, along with nonlinear optical applications that dominate in the liquid phase.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100978"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690394","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 : 2025-12-01DOI: 10.1016/j.chphi.2025.100980
Dhivya Bharathi S , Radhakrishnan Vidya , Rajan Babu D
The antimicrobial and wound healing properties of Zn0.2Co0.8-xNixFe2O4 (x = 0.2, 0.4, 0.6, and 0.8) nanoparticles, prepared through the sol-gel auto-combustion technique, were examined in this investigation. The physical and chemical characteristics of the obtained materials were studied using XRD, FTIR, XPS, FESEM, EDS, BET, and VSM. When tested for antibacterial action against both Gram-positive and Gram-negative bacteria, the nanoparticles exhibited inhibition against both types of bacteria within the 10 mg/mL dosage range. No significant antifungal activity was observed. The PANC1 and L929 cell line was used in the cytotoxicity test for the synthesized nanoparticles. Fibroblast migration and proliferation were confirmed using a wound healing assay, which involves artificial wound shrinking. For all biological experiments, Zn0.2Co0.8-xNixFe2O4 (x = 0.8) exhibited better responses than other Zn0.2Co0.8-xNixFe2O4 concentrations (x = 0.2, 0.4, and 0.6). These findings demonstrate that employing a combination of doping on the synthesized nanoparticles enhances their biological activity.
{"title":"Enhanced antibacterial and wound healing properties for Ni-Zn-Co ferrite nanoparticles","authors":"Dhivya Bharathi S , Radhakrishnan Vidya , Rajan Babu D","doi":"10.1016/j.chphi.2025.100980","DOIUrl":"10.1016/j.chphi.2025.100980","url":null,"abstract":"<div><div>The antimicrobial and wound healing properties of Zn<sub>0.2</sub>Co<sub>0.8-x</sub>Ni<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (x = 0.2, 0.4, 0.6, and 0.8) nanoparticles, prepared through the sol-gel auto-combustion technique, were examined in this investigation. The physical and chemical characteristics of the obtained materials were studied using XRD, FTIR, XPS, FESEM, EDS, BET, and VSM. When tested for antibacterial action against both Gram-positive and Gram-negative bacteria, the nanoparticles exhibited inhibition against both types of bacteria within the 10 mg/mL dosage range. No significant antifungal activity was observed. The PANC1 and L929 cell line was used in the cytotoxicity test for the synthesized nanoparticles. Fibroblast migration and proliferation were confirmed using a wound healing assay, which involves artificial wound shrinking. For all biological experiments, Zn<sub>0.2</sub>Co<sub>0.8-x</sub>Ni<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (x = 0.8) exhibited better responses than other Zn<sub>0.2</sub>Co<sub>0.8-x</sub>Ni<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> concentrations (x = 0.2, 0.4, and 0.6). These findings demonstrate that employing a combination of doping on the synthesized nanoparticles enhances their biological activity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100980"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619884","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 : 2025-12-01DOI: 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 : 2025-12-01DOI: 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 : 2025-12-01DOI: 10.1016/j.chphi.2025.100976
Sadegh Azizi, Mohammad Bagher Askari
In this study, a novel ternary composite of NiO–Fe₂O₃–CuO was successfully synthesized and anchored on MXene (Ti₃C₂) nanosheets via a facile hydrothermal method, using nickel foam as the current collector. The resulting NiO–Fe₂O₃–CuO/MXene composite was thoroughly characterized by XRD, FESEM, and elemental mapping analyses, confirming the coexistence and homogeneous distribution of all constituent phases. Electrochemical evaluations in 2 M KOH electrolyte revealed that the NiO–Fe₂O₃–CuO/MXene electrode exhibits outstanding faradaic activity and enhanced charge storage, as evidenced by its large integrated CV area, pronounced redox peaks, and the highest specific capacitance of 790 F g⁻¹ at 1 A g⁻¹. The composite also demonstrated remarkable rate capability, retaining 74.6% of its capacitance at 4 A g⁻¹, as well as superior cycling stability (91.5% retention after 5000 cycles) compared to NiO–Fe₂O₃–CuO and MXene electrodes. This performance enhancement is attributed to the synergistic effects between the multi-metal oxides and the conductive MXene scaffold, which offers abundant electroactive sites, rapid ion/electron transport, and robust structural integrity. These findings suggest that the NiO–Fe₂O₃–CuO/MXene hybrid is a highly promising electrode material for next-generation high-performance supercapacitors.
在本研究中，以泡沫镍为捕流剂，通过水热法成功合成了一种新型的NiO-Fe₂O₃-CuO三元复合材料，并将其固定在MXene （Ti₃C₂）纳米片上。通过XRD、FESEM和元素图分析对NiO-Fe₂O₃-CuO /MXene复合材料进行了表征，证实了该复合材料各组分相共存且分布均匀。在2 M KOH电解液中的电化学评价表明，NiO-Fe₂O₃-CuO /MXene电极具有良好的法电活性和增强的电荷存储能力，其综合CV面积大，氧化还原峰明显，在1 A g⁻¹处的比电容最高为790 F g⁻¹。与NiO-Fe₂O₃-CuO和MXene电极相比，该复合材料也表现出了显著的倍率能力，在4 A - g⁻¹下保持74.6%的电容，以及优越的循环稳定性（5000次循环后保持91.5%）。这种性能的增强归功于多金属氧化物和导电MXene支架之间的协同作用，MXene支架提供了丰富的电活性位点，快速的离子/电子传输和坚固的结构完整性。这些发现表明，NiO-Fe₂O₃-CuO /MXene杂化材料是下一代高性能超级电容器极有前途的电极材料。
{"title":"Multi-component NiO–Fe₂O₃–CuO anchored on MXene as supercapacitor electrode material","authors":"Sadegh Azizi, Mohammad Bagher Askari","doi":"10.1016/j.chphi.2025.100976","DOIUrl":"10.1016/j.chphi.2025.100976","url":null,"abstract":"<div><div>In this study, a novel ternary composite of NiO–Fe₂O₃–CuO was successfully synthesized and anchored on MXene (Ti₃C₂) nanosheets via a facile hydrothermal method, using nickel foam as the current collector. The resulting NiO–Fe₂O₃–CuO/MXene composite was thoroughly characterized by XRD, FESEM, and elemental mapping analyses, confirming the coexistence and homogeneous distribution of all constituent phases. Electrochemical evaluations in 2 M KOH electrolyte revealed that the NiO–Fe₂O₃–CuO/MXene electrode exhibits outstanding faradaic activity and enhanced charge storage, as evidenced by its large integrated CV area, pronounced redox peaks, and the highest specific capacitance of <strong>790 F g⁻¹ at 1 A g⁻¹</strong>. The composite also demonstrated remarkable rate capability, retaining <strong>74.6%</strong> of its capacitance at 4 A g⁻¹, as well as superior cycling stability (<strong>91.5% retention after 5000 cycles</strong>) compared to NiO–Fe₂O₃–CuO and MXene electrodes. This performance enhancement is attributed to the synergistic effects between the multi-metal oxides and the conductive MXene scaffold, which offers abundant electroactive sites, rapid ion/electron transport, and robust structural integrity. These findings suggest that the NiO–Fe₂O₃–CuO/MXene hybrid is a highly promising electrode material for next-generation high-performance supercapacitors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100976"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690398","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 : 2025-12-01DOI: 10.1016/j.chphi.2025.100982
C. Kavitha , S. Padmanabhan , S. Ganesan , K. Pravinkumar , P. Bhavani , Rama Bhadri Raju Chekuri , V. Parthasarathy , L. Guganathan , P. Saravanan , G. Shoba , T. Augustine , A. Subramani , R. Kumaran , P. Tamizhdurai
Se, Bi, and Sn particles were incorporated into mesoporous TiO₂ using a conventional impregnation technique. The obtained materials were analyzed through various characterization methods, including X-ray diffraction, Fourier Transform Infrared Spectroscopy, N₂ adsorption-desorption analysis, scanning electron microscopy, transmission electron microscopy, NH₃-temperature-programmed desorption, and thermogravimetric analysis. The prepared catalyst was used to hydrogenate D-glucose into D-sorbitol under solvent-free conditions at 80 °C and 10 bar for a reaction time of 2 h. The (5 wt%)Se/TiO₂ catalyst was tested for its effectiveness in the hydrogenation of D-glucose. Hydrogenation experiments were conducted in a batch reactor to evaluate its selectivity in producing D-sorbitol. Kinetic studies were performed to analyze the hydrogenation process using this catalyst. Within the studied operating conditions, the reaction rate exhibited first-order dependence on both D-glucose and hydrogen concentrations. To achieve the highest possible D-glucose conversion, as well as optimal selectivity and yield of D-sorbitol, reaction conditions were carefully optimized. During the recycling experiments, the Se/TiO₂ catalyst was filtered and washed with isopropyl alcohol (IPA), then dried before being reused in subsequent catalytic cycles. Notably, the Se/TiO₂ catalyst demonstrated outstanding catalytic performance, achieving over 99.5 wt% conversion with more than 100% selectivity under mild temperature and pressure conditions.
{"title":"Solvent-free selective hydrogenation of D-glucose to D-sorbitol using different metal-supported on mesoporous titanium dioxide catalysts","authors":"C. Kavitha , S. Padmanabhan , S. Ganesan , K. Pravinkumar , P. Bhavani , Rama Bhadri Raju Chekuri , V. Parthasarathy , L. Guganathan , P. Saravanan , G. Shoba , T. Augustine , A. Subramani , R. Kumaran , P. Tamizhdurai","doi":"10.1016/j.chphi.2025.100982","DOIUrl":"10.1016/j.chphi.2025.100982","url":null,"abstract":"<div><div>Se, Bi, and Sn particles were incorporated into mesoporous TiO₂ using a conventional impregnation technique. The obtained materials were analyzed through various characterization methods, including X-ray diffraction, Fourier Transform Infrared Spectroscopy, N₂ adsorption-desorption analysis, scanning electron microscopy, transmission electron microscopy, NH₃-temperature-programmed desorption, and thermogravimetric analysis. The prepared catalyst was used to hydrogenate D-glucose into D-sorbitol under solvent-free conditions at 80 °C and 10 bar for a reaction time of 2 h. The (5 wt%)Se/TiO₂ catalyst was tested for its effectiveness in the hydrogenation of D-glucose. Hydrogenation experiments were conducted in a batch reactor to evaluate its selectivity in producing D-sorbitol. Kinetic studies were performed to analyze the hydrogenation process using this catalyst. Within the studied operating conditions, the reaction rate exhibited first-order dependence on both D-glucose and hydrogen concentrations. To achieve the highest possible D-glucose conversion, as well as optimal selectivity and yield of D-sorbitol, reaction conditions were carefully optimized. During the recycling experiments, the Se/TiO₂ catalyst was filtered and washed with isopropyl alcohol (IPA), then dried before being reused in subsequent catalytic cycles. Notably, the Se/TiO₂ catalyst demonstrated outstanding catalytic performance, achieving over 99.5 wt% conversion with more than 100% selectivity under mild temperature and pressure conditions.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100982"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619908","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 : 2025-12-01DOI: 10.1016/j.chphi.2025.100977
Masae Takahashi
Advances in terahertz (THz) technology over the last few decades have enabled the precise determination of the coupling strength of electron–phonon interactions in crystals by analyzing temperature-dependent frequency shifts in the THz energy region. In this study, we estimate the electron–phonon coupling strength in the THz energy region for several hydrogen-bonded network materials using THz spectroscopy. This study reveals that the electron–phonon interaction strength is discrete and expressed as multiples of a common unit strength, regardless of the materials and vibrational transitions. The common unit strength is estimated to be approximately 5 × 10–3 cm–1 K–1, which is nearly equal to kB/137, or αkB, where kB is the Boltzmann constant (0.695 cm–1 K–1) and α is the dimensionless fine-structure constant. The fine-structure constant α (∼ 1/137) is a fundamental measure of coupling strength limited to the electromagnetic force, one of the four fundamental forces or interactions. The electromagnetic force works between the electric current generated by moving charged particles such as electrons and the electromagnetic field induced by spin, light, etc. This finding indicates that the coupling-constant (α) scheme is applicable to electron–phonon interactions in the THz energy region.
{"title":"Electron–phonon coupling strength in hydrogen-bonded network crystals in the THz frequency range","authors":"Masae Takahashi","doi":"10.1016/j.chphi.2025.100977","DOIUrl":"10.1016/j.chphi.2025.100977","url":null,"abstract":"<div><div>Advances in terahertz (THz) technology over the last few decades have enabled the precise determination of the coupling strength of electron–phonon interactions in crystals by analyzing temperature-dependent frequency shifts in the THz energy region. In this study, we estimate the electron–phonon coupling strength in the THz energy region for several hydrogen-bonded network materials using THz spectroscopy. This study reveals that the electron–phonon interaction strength is discrete and expressed as multiples of a common unit strength, regardless of the materials and vibrational transitions. The common unit strength is estimated to be approximately 5 × 10<sup>–3</sup> cm<sup>–1</sup> K<sup>–1</sup>, which is nearly equal to <em>k<sub>B</sub></em>/137, or <em>αk<sub>B</sub></em>, where <em>k<sub>B</sub></em> is the Boltzmann constant (0.695 cm<sup>–1</sup> K<sup>–1</sup>) and <em>α</em> is the dimensionless fine-structure constant. The fine-structure constant <em>α</em> (∼ 1/137) is a fundamental measure of coupling strength limited to the electromagnetic force, one of the four fundamental forces or interactions. The electromagnetic force works between the electric current generated by moving charged particles such as electrons and the electromagnetic field induced by spin, light, etc. This finding indicates that the coupling-constant (<em>α</em>) scheme is applicable to electron–phonon interactions in the THz energy region.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100977"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619883","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 research, the computational method of molecular dynamics simulation was employed to investigate the adsorption of Carmostine and Fluorouracil, two drugs, onto the MgO nanotube as an efficient drug delivery system. It focuses on structural properties, drug loading capacity in the carrier, intermolecular interactions, and drug encapsulation behaviors. The molecular structure of drugs was obtained from the PubChem database. Primary structures in molecular dynamics using Gaussian09 software in an aqueous environment at DFT/B3LYP/6–31g(d) level of theory were optimized. The restrained electrostatic potential method was used to calculate partial charges. Basic parameters were built into the tleap code in the AmberTools package. The GROMACS 2024 software, a modified water model (SPC/E), and the Amber99SB force field were used in all-atom simulations. VMD and Chimera packages were used to view simulation photos. The root means square deviation values predict that fluorouracil has greater dynamic stability than carmustine. The results of the radial distribution function and density distribution of the drug molecule around the MgO nanocarrier predict well that the maximum distribution of the carmustine drug molecule is around the nanocarrier and in the case of fluorouracil, the maximum distribution is in the center of mass of the nanocarrier. These studies show that the fluorouracil drug molecule penetrates well into the nanocarrier and its main distribution is in the center of mass of the nanocarrier, and this can be used in slow-release or extended-release. The Gibbs free energy of binding of Carmostine and Fluorouracil on MgO nanotube carrier at 310 K and in the NPT ensemble according to the Poisson Boltzmann surface area method was obtained as -20.19±0.24 and -16.15±0.11 kcal/mol, respectively, and according to these values, it can be concluded that the process loading or encapsulation of Carmostine and Fluorouracil in the carrier are thermodynamically favorable.
{"title":"A molecular dynamics insight into the encapsulation behavior of carmustine and fluorouracil drugs on MgO nanotubes as a novel and efficient nanocarrier","authors":"Roxana Farnoodian , Yaghoub Rahnama , Mohadeseh Kiani Neyestanak , Morteza Rezaeisadat","doi":"10.1016/j.chphi.2025.100964","DOIUrl":"10.1016/j.chphi.2025.100964","url":null,"abstract":"<div><div>In this research, the computational method of molecular dynamics simulation was employed to investigate the adsorption of Carmostine and Fluorouracil, two drugs, onto the MgO nanotube as an efficient drug delivery system. It focuses on structural properties, drug loading capacity in the carrier, intermolecular interactions, and drug encapsulation behaviors. The molecular structure of drugs was obtained from the PubChem database. Primary structures in molecular dynamics using Gaussian09 software in an aqueous environment at DFT/B3LYP/6–31<em>g</em>(d) level of theory were optimized. The restrained electrostatic potential method was used to calculate partial charges. Basic parameters were built into the tleap code in the AmberTools package. The GROMACS 2024 software, a modified water model (SPC/E), and the Amber99SB force field were used in all-atom simulations. VMD and Chimera packages were used to view simulation photos. The root means square deviation values predict that fluorouracil has greater dynamic stability than carmustine. The results of the radial distribution function and density distribution of the drug molecule around the MgO nanocarrier predict well that the maximum distribution of the carmustine drug molecule is around the nanocarrier and in the case of fluorouracil, the maximum distribution is in the center of mass of the nanocarrier. These studies show that the fluorouracil drug molecule penetrates well into the nanocarrier and its main distribution is in the center of mass of the nanocarrier, and this can be used in slow-release or extended-release. The Gibbs free energy of binding of Carmostine and Fluorouracil on MgO nanotube carrier at 310 K and in the NPT ensemble according to the Poisson Boltzmann surface area method was obtained as -20.19±0.24 and -16.15±0.11 kcal/mol, respectively, and according to these values, it can be concluded that the process loading or encapsulation of Carmostine and Fluorouracil in the carrier are thermodynamically favorable.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100964"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619885","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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