Chemical Physics Impact最新文献

{"title":"Mixture of Rubia cordifolia and KI as an efficient corrosion inhibitor for steel in 3.5% NaCl: electrochemical and surface studies of steel","authors":"Anjali Sharma ,&nbsp;Akhil Saxena ,&nbsp;Jasdeep Kaur ,&nbsp;Gottipati Venkata Rambabu ,&nbsp;Rakesh C ,&nbsp;A. Anitha Lakshmi ,&nbsp;Ankit Sharma ,&nbsp;Ashish Kumar ,&nbsp;Rashi Tyagi","doi":"10.1016/j.chphi.2025.100983","DOIUrl":"10.1016/j.chphi.2025.100983","url":null,"abstract":"<div><div>This study evaluates the corrosion inhibition performance of Rubia cordifolia extract on mild steel in a 3.5 % NaCl solution, with and without the addition of potassium iodide (SSKI oral solution). The extract contains active phytoconstituents such as alizarin, mollugin, naphthoquinone, ruberythric acid, saponins, and triterpenoids, which contribute to its anticorrosive behavior through adsorption on the steel surface. Potentiodynamic polarization (PDP) results revealed that both anodic and cathodic reactions were effectively suppressed, achieving maximum inhibition efficiencies of 88 % without KI and 95.2 % with KI at 400 mg/L concentration. Electrochemical impedance spectroscopy (EIS) confirmed this trend, showing an increase in charge transfer resistance (Rct) from 15.78 Ω·cm² (blank) to 139.21 Ω·cm² (without KI) and 260.03 Ω·cm² (with KI), indicating the formation of a compact and stable protective film. UV–Visible analysis further validated the adsorption of phytochemical components on the steel surface, as reflected by decreased absorbance after corrosion testing. These results demonstrate that Rubia cordifolia extract acts as an efficient, eco-friendly corrosion inhibitor for steel in saline environments, and its synergistic combination with KI enhances inhibition performance through improved film stability and surface coverage.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100983"},"PeriodicalIF":4.3,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Prospecting of structural, optical and magnetic traits of high-performance SrO-doped cobalt borate glass","authors":"Essam A. Elkelany ,&nbsp;Safia Abdullah R Alharbi ,&nbsp;Abd El-razek Mahmoud ,&nbsp;Hesham Y. Amin","doi":"10.1016/j.chphi.2025.100970","DOIUrl":"10.1016/j.chphi.2025.100970","url":null,"abstract":"&lt;div&gt;&lt;div&gt;SrO-doped glass is high-performance materials for scientific research, recent technology and industry. This work introduces SrO-doped cobalt borate glass fabricated by melting and quenching method, and scrutinized by various techniques like X-ray diffraction, energy dispersive X-ray, density, infrared, optical and spin resonance of electron spectroscopies. Further, the non-linear optical properties were determined considering SrO addition. The disordered nature and the chemical formula of glasses were confirmed. The increased density from 2.77 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;gc&lt;/mtext&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to 3.21 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;gc&lt;/mtext&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and the decreased molar volume from 31.00 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/msup&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mtext&gt;mol&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; reaching 28.87 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/msup&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mtext&gt;mol&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; confirm the network crosslinking with a degree of compactness. Infrared spectra confirmed the structural transformation (i.e., &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; conversion from 42.41 % to 51.32 %), with significant decrease in non-bridging oxygen bonds from 9.82% to 1.86%. On optical properties, the optronic transitions of cobalt ions at specific wavelengths give the glasses their optical traits, indicating the domination of&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; over &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ions. The transitions at ∼ 575 nm (ν&lt;sub&gt;3&lt;/sub&gt;) and ∼ 1497 nm (ν&lt;sub&gt;2&lt;/sub&gt;​) are assigned to &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; in tetrahedral symmetry and used to determine the ligand field parameters. 10Dq increased from 3174 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to 3218 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, while Racah parameter B decreased from 970 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to 943 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, reflecting the high electron’s delocalization on &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; cations, and enhancing the coval","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100970"},"PeriodicalIF":4.3,"publicationDate":"2025-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735371","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Repurposing halofuginone derivatives for osteoarthritis therapy: Structural insights, multi-target inhibition, and pharmacokinetic profiling","authors":"Sandy Armandha Adianto Djojosugito ,&nbsp;Paramasari Dirgahayu ,&nbsp;Ratih Dewi Yudhani ,&nbsp;Rieva Ermawan ,&nbsp;Muthmainah Muthmainah ,&nbsp;Dono Indarto ,&nbsp;Brian Wasita","doi":"10.1016/j.chphi.2025.100969","DOIUrl":"10.1016/j.chphi.2025.100969","url":null,"abstract":"<div><div>Osteoarthritis is a degenerative joint disease characterized by progressive cartilage degradation, leading to pain and reduced mobility. This study employed a computational approach to explore the therapeutic potential of halofuginone and MAZ1310 as novel inhibitors targeting osteoarthritis-related pathways. Molecular docking was performed to evaluate the binding affinities of these compounds with key proteins involved in osteoarthritis pathogenesis, including MMP3, MMP13, SERPINA1, and BMP1. Molecular dynamics (MD) simulations were conducted to assess the stability of the ligand-protein complexes, followed by MM-PBSA calculations to estimate their binding free energies. Pharmacokinetic analyses were performed to determine absorption, distribution, metabolism, and excretion (ADME) properties, while toxicity profiling evaluated potential safety risks. The results revealed that halofuginone exhibited strong and stable binding interactions with multiple osteoarthritis-related proteins, particularly MMP3 and MMP13, suggesting its role in preventing cartilage breakdown. MAZ1310 also showed promising activity but displayed solubility limitations, necessitating formulation optimization. Toxicity assessments identified febrifugine as a potential risk due to its cardiotoxic effects. These findings highlight the potential of halofuginone and MAZ1310 as osteoarthritis therapeutics and emphasize the need for further preclinical and clinical validation to confirm their efficacy and safety profiles.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100969"},"PeriodicalIF":4.3,"publicationDate":"2025-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145575932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of Mg-doped CaCO3/PMMA nanocomposites on their performance of photocatalytic and antibacterial activities","authors":"T. Sathishpriya ,&nbsp;E. Thenpandiyan ,&nbsp;G. Suresh ,&nbsp;V. Ramasamy ,&nbsp;S․Rubesh Ashok Kumar ,&nbsp;S. Senthil","doi":"10.1016/j.chphi.2025.100968","DOIUrl":"10.1016/j.chphi.2025.100968","url":null,"abstract":"<div><div>CaCO₃/PMMA nanocomposites doped with magnesium were synthesised through a green approach (biomimetic method), using a CaMg(CO₃)₂ (natural dolomite rock). The present products were characterised using various spectroscopic techniques. UV–Vis (270–276 nm) and PL (426–434 nm) results indicate that the products exhibit good optical properties. The optical band gap energy values range from 1.9 to 2.9 eV. XRD confirmed the presence of the calcite phase in the prepared samples, indicating a rhombohedral crystalline structure of CaCO₃ in the calcite polymorph, with crystallite sizes of 42, 35, and 37 nm for the different product concentrations. FTIR analysis confirmed the presence of metal oxide (Mg-O) with peaks around 423 cm^-1. FESEM and HRTEM results show the product has a spherical morphology with an average particle size of 40 nm. XPS analysis confirmed the presence of Ca, C, O, and Mg. The degradation results show that 0.02 mol Mg-doped CaCO₃/PMMA nanocomposites exhibit 86.23 % (<em>k</em> = 0.0103 min^-1) degradation of malachite green (MG) dye within 150 min. Antibacterial activity (in vitro), 0.06 mol Mg-doped CaCO₃/PMMA nanocomposites showed higher efficacy against both gram-positive and gram-negative bacteria (<em>S. aureus, S. pyogenes, K. pneumoniae, and Escherichia coli</em>). The achieved maximum zone of inhibition was 21.25 mm at a dose concentration of 100 μg/ml. These findings demonstrate that Mg-doped CaCO₃/PMMA nanocomposites are ideal as sustained photocatalysts and suitable for biological applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100968"},"PeriodicalIF":4.3,"publicationDate":"2025-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical calculation of photovoltaic properties of novel bis coumarin based Donor-π-Acceptor dyes with different donor and π-bridge moieties for dye-sensitized solar cells","authors":"Abduhalik Kadir ,&nbsp;Nuerbiye Aizezi ,&nbsp;Huan An ,&nbsp;Gulimire Yarimaimaiti ,&nbsp;Mei Xiang ,&nbsp;Bumaliya Abulimiti ,&nbsp;Xiaoning Wang ,&nbsp;Song Zhang ,&nbsp;Jinyou Long","doi":"10.1016/j.chphi.2025.100967","DOIUrl":"10.1016/j.chphi.2025.100967","url":null,"abstract":"<div><div>Photovoltaic performance is critical for high power conversion efficiencies (PCE) in dye-sensitized solar cells (DSSCs). Here, twelve Donor-π-Acceptor dye molecules were theoretically designed by modifying bis coumarin derivatives by using diethylamine/carbazole/phenoxazine as the donor, bis coumarin as the <span><math><mi>π</mi></math></span>-bridge, and cyano substituted acrylic acid (-CH=CCNCOOH) as the acceptor, respectively. Their structures, molecular orbitals, electrostatic potentials, hole and electron distributions, interfragment charge transfer abilities and photovoltaic properties have been calculated and characterized by the DFT and TDDFT methods. The results show that different donor structures have a specific influence on the properties of the designed dye molecules. Based on the calculation equations of power conversion efficiency and filling factor, it can be inferred that the 3C and 3D (see text for definitions) are the most promising organic solar cell materials. From the perspective of theoretical study, this work demonstrates that both the donor, the <span><math><mi>π</mi></math></span>-bridge and its substituted group could affect the photovoltaic performance of Donor-π-Acceptor dye molecules in a large degree, providing a new reference for highly efficient research and development of novel DSSC molecules.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100967"},"PeriodicalIF":4.3,"publicationDate":"2025-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Concise experimental and DFT study of newly synthesized 5,17-di(2-antracenylazo)-25,27-[1,3-ethylene-bis(aminocarbonylmethoxy)]-26,28-dihydroxycalix[4]arene","authors":"A. Bayrakdar ,&nbsp;H.H. Kart ,&nbsp;S. Elçin ,&nbsp;Muhammad Ashfaq ,&nbsp;Suraj N. Mali ,&nbsp;Haya Khader Ahmad Yasin ,&nbsp;Aseel Smerat","doi":"10.1016/j.chphi.2025.100965","DOIUrl":"10.1016/j.chphi.2025.100965","url":null,"abstract":"<div><div>In this work, 5,17-di(2-antracenylazo)-25,27-[1,3-ethylene-bis(aminocarbonylmethoxy)]-26,28-dihydroxycalix[4]arene has been synthesized by using 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene. The solid phase FT-IR spectra of the title molecule have been recorded in the region of 400–4000 cm^-1. The equilibrium molecular geometry, harmonic vibrational frequencies and infrared intensities of studied molecule are calculated by density functional theory with B3LYP/6–31G(d) and mPW1PW91/6–31(d,p) levels. Moreover, ¹H NMR chemical shifts are calculated by employing the Gauge Independent Atomic Orbital (GIAO) method via utilizing the same methods for studied molecule in this work. The total and partial densities of states of the title molecule are analyzed via GaussSum 3.0 program. The electronic properties, such as HOMO and LUMO energies, HOMO-LUMO band gaps and molecular electrostatic potential surface of the molecule have been calculated at the levels of B3LYP/6–31G(d) and mPW1PW91/6–31G(d,p). Additionally, Natural Bond Orbital (NBO) analysis was performed to investigate intramolecular charge transfer, electron density delocalization, and donor–acceptor interactions in the molecule. Furthermore, to provide a deeper understanding of the molecule’s electronic behavior and potential non-linear optical (NLO) performance, key NLO parameters, including dipole moment, polarizability, and first hyperpolarizability, were calculated. The calculated results are compatible with the corresponding experimental values.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100965"},"PeriodicalIF":4.3,"publicationDate":"2025-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525431","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A sol-gel fabrication, characterization, and boosted photocatalytic activity of a zinc-substituted nickel ferrite: RSM optimization study","authors":"Safoura Sharafzadeh ,&nbsp;Alireza Nezamzadeh–Ejhieh ,&nbsp;Javad Zolgharnein","doi":"10.1016/j.chphi.2025.100963","DOIUrl":"10.1016/j.chphi.2025.100963","url":null,"abstract":"<div><div>In the current project, to degrade metronidazole aqueous solution, NiFe₂O₄ and ZnFe₂O₄ nanophotocatalysts have been used individually and in combination. The sol-gel method was used for the synthesis of single and combined photocatalysts. To identify them, XRD, DRS, EDX, SEM, VSM, FT-IR and X-ray mapping methods were used. The Scherrer and Williamson-Hall models were used to calculate crystallite size. The values for the Scherrer formula are 20.5, 25.2 and 14.8 nm for zinc ferrite, nickel ferrite and zinc-substituted nickel ferrite, respectively, and 27.3, 26.5 and 20.4 nm by the Williamson-Hall formula. Band gap energies obtained from DRS are 1.59, 1.39 and 1.79 eV for Zn_0.75Ni_0.25Fe₂O₄, NiFe₂O₄ and ZnFe₂O_4, respectively. The proposed mechanism, due to the DRS result, is a p-n junction. EDX results showed that the distribution of components is homogeneous, also confirming the mole ratio of 1:3 for Zn: Ni in Zn_xNi_1-xFe₂O₄. VSM results confirm that all of the photocatalysts have magnetic properties. The magnetic properties, crystallite size, and lattice parameters were systematically analyzed, revealing that Zn substitution reduces saturation magnetization while influencing microstructural features. Among the photocatalysts tested, Zn_0.75Ni_0.25Fe₂O₄ showed the highest MZ degradation efficiency, attributed to enhanced e⁻/h⁺ separation. An acceptable value of R² (0.9816) for the quadratic model indicates good regression for the plot of predicted and experimental data. The highest degradation rate of metronidazole solution (86.4 %) was achieved under the following conditions: irradiation time: 70 min, pH: 5, metronidazole concentration: 5 mg/L, and dose of catalyst: 0.8 g/L.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100963"},"PeriodicalIF":4.3,"publicationDate":"2025-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145462998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advanced optical and gamma-ray shielding behavior of Bi2O3-doped molybdenum iron borosilicate glasses","authors":"Asmae Mimouni ,&nbsp;Dalal Abdullah Aloraini ,&nbsp;Ateyyah M. AlBaradi ,&nbsp;Kh.S. Shaaban","doi":"10.1016/j.chphi.2025.100962","DOIUrl":"10.1016/j.chphi.2025.100962","url":null,"abstract":"<div><div>Glasses with the structure 18SiO₂–42B₂O₃–13MoO₃–2Fe₂O₃-(25-<em>x</em>)Li₂O-<em>x</em>Bi₂O₃, where x=(0, 2, 4, 8, and 10 <em>mol. %</em>) were synthesized. The density (ρ) increased systematically from 2.88 to 3.69 <em>g/cm³</em> with the rise in Bi₂O₃ content. Their optical absorption properties were systematically investigated. In addition, the effect of structural modifications within the glass network was analyzed in detail, revealing how these changes contribute to the enhancement of the optical performance of the prepared glasses. The red shift in the absorption edge, along with the increased proportion of (NBOs), is considered the primary cause for the reduction in the optical band gap. Calculations of the optical band gap revealed a decreasing trend with increasing Bi₂O₃ content, indicating an increase in structural disorder. In the studied glass samples, the elastic moduli exhibit a decreasing trend with increasing Bi₂O₃ concentration. The shielding parameters against radiation were assessed. Results showed that the half-value layer (HVL) and mean free path (MFP) decreased progressively. The higher Bi₂O₃ content is responsible for its superior shielding performance. These findings demonstrate that the samples are effective radiation shielding materials.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100962"},"PeriodicalIF":4.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145462999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of biocompatibility and wound healing properties of strontium hexaferrite (SrFe12O19) nanoparticles","authors":"Jacob Rosarian Joy S ,&nbsp;Radhakrishnan Vidya ,&nbsp;Rajan Babu D","doi":"10.1016/j.chphi.2025.100960","DOIUrl":"10.1016/j.chphi.2025.100960","url":null,"abstract":"<div><div>Strontium hexaferrite nanoparticles were prepared using the sol–gel auto-combustion method. Their magnetic and structural properties were carefully studied. X-ray diffraction (XRD) confirmed that the material had a pure phase, while field emission scanning electron microscopy (FESEM) was used to observe the surface structure. The elements present in the material were identified using energy-dispersive X-ray spectroscopy (EDX). Magnetic properties were analyzed with a vibrating sample magnetometer (VSM). Lab tests at various concentrations showed that the nanoparticles had antibacterial effects. Cytotoxicity tests also confirmed that they are safe for biological use, suggesting they could be useful for wound healing.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100960"},"PeriodicalIF":4.3,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463000","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive DFT and NBO study of hydralazine adsorption on pristine and COOH-functionalized SWCNTs","authors":"Kimia Maleki ,&nbsp;Shahla Hamedani ,&nbsp;Melina Shadi","doi":"10.1016/j.chphi.2025.100956","DOIUrl":"10.1016/j.chphi.2025.100956","url":null,"abstract":"<div><div>The adsorption behavior of the vasodilator drug Hydralazine on pristine and COOH-functionalized single-walled carbon nanotubes (SWCNTs) has been investigated in this study using density functional theory (DFT) at the M06/6-31G* level. The electronic and thermodynamic properties were calculated based on optimized structures using Gaussian 09 software. The bonding analysis revealed that hydrogen bonding between Hydralazine and functionalized SWCNT (f-SWCNT), modified by the addition of a carboxyl group at one end, exhibits stronger adsorption of Hydralazine (−18.167 kcal/mol) compared to pristine SWCNT (−7.228 kcal/mol). The HOMO-LUMO gap decreased from 0.516 eV (pristine) to 0.433 eV (functionalized), indicating enhanced electronic interactions. Natural Bond Orbital (NBO) analysis confirmed stronger donor–acceptor charge transfer for f-SWCNT, while Atoms in Molecules (AIM) and NCI-RDG analysis indicated cooperative hydrogen-bonding and weak covalent contributions to the adsorption mechanism. Thermodynamic results (ΔH &lt; 0, ΔG &lt; 0) showed that the adsorption processes are spontaneous and exothermic, and the formed complexes are stable at standard conditions. These findings suggest that while both pristine and functionalized SWCNTs can act as effective adsorbents for Hydralazine, COOH-functionalized SWCNTs demonstrate superior adsorption capacity and potential as promising nanocarriers for drug delivery applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100956"},"PeriodicalIF":4.3,"publicationDate":"2025-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412599","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}