Chemical Physics Impact最新文献

{"title":"Effect of Au catalyst on the growth of the nanostructures prepared using VPT technique for enhanced biosensing performance of ZnO matrix","authors":"Neha Batra ,&nbsp;Jatinder Pal Singh ,&nbsp;Monika Tomar ,&nbsp;Arijit Chowdhuri ,&nbsp;Sonam Mahajan ,&nbsp;Bilasini Devi Naorem","doi":"10.1016/j.chphi.2025.100909","DOIUrl":"10.1016/j.chphi.2025.100909","url":null,"abstract":"<div><div>The current work investigates the influence of the Au catalyst layer on the development of ZnO nanostructures using the vapour liquid solid (VLS) modification of the vapour phase transport technique and their suitability as an efficient platform for detection of free cholesterol. ZnO nanostructures were prepared with and without the catalyst and subsequently, were characterized for structural, morphological, electrical and electrochemical properties. These ZnO nanostructures were deposited on platinum coated silicon (Pt/Si) to fabricate bioelectrodes forming ZnO/Pt/Si and ZnO/Au/Pt/Si configuration. The presence of catalyst was seen to considerably enhance the crystallinity, mobility, shape and morphology of the fabricated nanostructures. Most importantly, it was seen to enhance the electron transfer characteristics leading to a better electrochemical response. It was observed that the bioelectrode with Au as a catalyst layer leads to enhancement in sensitivity of ZnO nanostructures towards the detection of free cholesterol. The enhanced biosensing performance with sensitivity of 280 µAmM^-1cm^-1, linearity across a wide range from 0.12–12.93 mM of cholesterol and shelf life of 10 weeks is attributed to the presence of Au catalyst. Additionally, the study demonstrated that the Au-catalyzed ZnO nanostructures exhibit excellent reproducibility and stability, essential for practical biosensor applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100909"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588752","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":"Solvent-free selective hydrogenation of D-glucose to D-sorbitol using different metal-supported on mesoporous titanium dioxide catalysts","authors":"C. Kavitha ,&nbsp;S. Padmanabhan ,&nbsp;S. Ganesan ,&nbsp;K. Pravinkumar ,&nbsp;P. Bhavani ,&nbsp;Rama Bhadri Raju Chekuri ,&nbsp;V. Parthasarathy ,&nbsp;L. Guganathan ,&nbsp;P. Saravanan ,&nbsp;G. Shoba ,&nbsp;T. Augustine ,&nbsp;A. Subramani ,&nbsp;R. Kumaran ,&nbsp;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}

{"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":"2025-12-01","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":"The temporal evolution of UFPs, HCHO, HONO and changes in atmospheric composition in the southeast of UK","authors":"Balendra V.S. Chauhan ,&nbsp;Maureen J. Berg ,&nbsp;Ajit Sharma ,&nbsp;Kirsty L. Smallbone ,&nbsp;Kevin P. Wyche","doi":"10.1016/j.chphi.2025.100916","DOIUrl":"10.1016/j.chphi.2025.100916","url":null,"abstract":"<div><div>This study investigates the temporal evolution of ultrafine particles (UFPs, Dp &lt; 100 nm), sub-micron particles (100 &lt; Dp &lt; 800 nm), and reactive gases including formaldehyde (HCHO) and nitrous acid (HONO) in southeast UK urban air. Data were collected at the Brighton Atmospheric Observatory (BAO) from July 2015 to June 2023 using high-resolution instrumentation, including scanning mobility particle sizers and condensation particle counters, alongside gas analysers and meteorological sensors. UFP number concentrations displayed distinct seasonal and diurnal patterns, with smaller particles (20–70 nm) influenced by local emissions and larger ones (70–800 nm) showing evidence of regional transport. Strong correlations (e.g., R² = 0.79 between N30_50 and N50_70) indicate sequential growth likely driven by coagulation and shared sources. HCHO peaked around midday during summer due to enhanced photochemistry, while HONO levels were higher in colder months, likely due to reduced dispersion and surface-mediated formation. Polar plot analysis revealed direction-specific pollutant enhancements, with elevated levels of NO₂, SO₂, HCHO, and HONO associated with distinct wind sectors, suggesting both local and transported source contributions. These patterns underscore the interplay between emissions, atmospheric processing, and meteorological factors. Hence, the study provides new insights into UFP behaviour and secondary pollutant dynamics in an urban coastal setting. The findings highlight the need for seasonally adaptive air quality strategies and contribute valuable evidence to support public health and regulatory decision-making.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100916"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144711760","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 axial electric and inclined magnetic fields on tri-hybrid nanofluid through an electroosmotic flexible pump for biomedical microfluidic devices","authors":"Syed Modassir Hussain ,&nbsp;Umair Khan ,&nbsp;Adebowale Martins Obalalu","doi":"10.1016/j.chphi.2025.100902","DOIUrl":"10.1016/j.chphi.2025.100902","url":null,"abstract":"<div><div>The advancement of microfluidic technology has opened new frontiers in biomedical applications, necessitating efficient fluid transport mechanisms at microscale dimensions. Among various techniques, electroosmotic pumping stands out due to its ability to provide precise and non-mechanical fluid control, which is crucial for lab-on-chip and organ-on-chip devices. However, optimizing flow characteristics in such systems remains a significant challenge, especially when employing advanced working fluids like tri-hybrid nanofluids. This study investigates the influence of axial electric and inclined magnetic fields on the behavior of a tri-hybrid nanofluid (comprising aluminum oxide (Al₂O₃), molybdenum disulfide (<span><math><mrow><mtext>Mo</mtext><msub><mi>S</mi><mn>2</mn></msub></mrow></math></span>), copper (<span><math><mtext>Cu</mtext></math></span>) nanoparticles) in an electroosmotic flexible microchannel pump. The influence of an inclined magnetic field and thermal radiation on cilia‑modulated slip flow is explored. The flow is assumed to be a two-dimensional, unsteady pumping motion influenced by an axially applied electric field. The Chebyshev Collocation Spectral Method (CCSM) is employed to solve the governing equations numerically with the help of the MATHEMATICA software. Results reveal that the ternary-hybrid nanofluid (THNFs) exhibit 11 % greater thermal transport efficiency than hybrid nanofluids and mono nanofluids, indicating their greater thermal performance. Furthermore, the combined effects of ohmic heating and electroosmotic parameters significantly enhance the fluid temperature. These outcomes highlight the significance of THNFs in increasing thermal transport efficiency in micro/nanofluidic devices.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100902"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330415","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":"Chitosan–PVA composite reinforced with Cu-decorated ZnO nanoparticles for photocatalytic dye degradation","authors":"Medikondu Kishore ,&nbsp;Saif Ali Mohammed Hussein ,&nbsp;Fadam M. Abdoon ,&nbsp;Galla Naga Hima Bindu ,&nbsp;Abdulsattar Abdullah Hamad ,&nbsp;Kuldeep K Saxena ,&nbsp;Gowtham Raj R ,&nbsp;Ashish Kumar ,&nbsp;T. Srinivas","doi":"10.1016/j.chphi.2025.100953","DOIUrl":"10.1016/j.chphi.2025.100953","url":null,"abstract":"<div><div>This study presents a chitosan–polyvinyl alcohol (PVA) composite reinforced with copper-decorated zinc oxide (ZnO–Cu) nanoparticles for wastewater treatment. ZnO–Cu was synthesised via photocatalytic reduction using Cu(NO₃)₂ and CuSO₄·5H₂O salts and incorporated (0.1–0.5 wt%) into a grafted chitosan–PVA matrix. Characterisation (DLS, FT-IR, SEM-EDX, TEM, XRD, thermal analysis) confirmed uniform nanoparticle decoration, crystalline stability, and homogeneous dispersion within the polymer. Photocatalytic activity was assessed by Rhodamine B (RhB) degradation under UVA and visible light. Optimal conditions (pH 5, 2.0 g/L catalyst) achieved 72.1 % RhB removal within 90 min, following pseudo-first-order kinetics (k = 0.0125 min⁻¹, R² = 0.9843), nearly double the rate of pure ZnO–Cu (0.0060 min⁻¹). The composite showed good recyclability, retaining over 80 % activity after five cycles. Antioxidant assays revealed strong DPPH radical scavenging (85 % at 100 µg/mL). Antimicrobial tests indicated moderate antifungal effects against <em>Fusarium oxysporum</em> but limited antibacterial activity, likely due to nanoparticle encapsulation. Overall, the ZnO–Cu/chitosan–PVA composite combines efficient photocatalysis, reusability, and antioxidant activity with a biodegradable support, offering a cost-effective and scalable strategy for dye and organic pollutant removal in wastewater remediation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100953"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145319706","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":"Physical, structural and opto-mechanical modifications in novel B2O3-CaO-ZnO-BaO-Dy2O3 glasses via BaO doping: Implications for gamma-ray shielding applications","authors":"M.I. Sayyed ,&nbsp;Shrikant Biradar ,&nbsp;K.A. Mahmoud","doi":"10.1016/j.chphi.2025.100957","DOIUrl":"10.1016/j.chphi.2025.100957","url":null,"abstract":"<div><div>In this investigation, a series of B₂O₃-based glasses with the formulation (78-y)B₂O₃–7CaO-14ZnO-yBaO-1Dy₂O₃ (<em>y</em> = 27, 30, 33 and 36 mol%) were synthesized via conventional melt-quenching to examine the influence of BaO on structural, mechanical, optical, and radiation shielding capabilities. Increasing BaO content altered the structure by replacing lighter B₂O₃ with heavier BaO, raising density (4.103 to 4.407 g/cm³) and reducing network connectivity, as shown by higher Ba ion concentration and shorter inter-ionic distances. Mechanically, the glasses exhibited reduced elastic moduli with increasing BaO content, as the bulk modulus decreased from 74.416 to 63.701 GPa and the shear modulus from 34.562 to 31.236 GPa, suggesting decreased rigidity. FTIR and UV–Visible absorption analyses revealed the formation of increased non-bridging oxygen sites, and redshift in the optical edge, indicating rising structural disorder. Consequently, the optical bandgap decreased (3.096 eV to 2.991 eV for direct and 2.865 to 2.698 eV for indirect transitions), while Urbach energy (0.176 to 0.224 eV) and refractive index (2.434 to 2.483) increased, revealing a shift toward a more polarizable and disordered network. Importantly, the radiation shielding efficiency improved with BaO enrichment due to increased density. The simulation and theoretical data showed good agreement, with a discrepancy of only ±1.5 %. The effective atomic number increased from 42.97 to 45.56, and the linear attenuation coefficient at 0.05 MeV rose from 24.06 to 30.97 cm^-1. The half-value layer at 15 MeV decreased from 5.42 to 4.69 cm, confirming better γ-ray attenuation with higher BaO content. These results show that the glasses, especially those with higher BaO (BCaD4), offer strong potential as gamma-ray shields while preserving optical clarity, mechanical strength, and structural integrity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100957"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412502","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":"Design, quantitative structure–activity relationships and computational studies of acylshikonin derivatives: Insights into antitumor activity","authors":"Mouad Lahyaoui ,&nbsp;Mohamed El yaqoubi ,&nbsp;Hafsa El Idrissi ,&nbsp;Boutaina Moumni ,&nbsp;Taoufiq Saffaj ,&nbsp;Bouchaib Ihssane ,&nbsp;Ballo Daouda ,&nbsp;Youssef Kandri Rodi ,&nbsp;Riham Sghyar ,&nbsp;Nada Kheira Sebbar","doi":"10.1016/j.chphi.2025.100959","DOIUrl":"10.1016/j.chphi.2025.100959","url":null,"abstract":"<div><div>Cancer remains one of the leading global health challenges, and despite advances in therapy, current treatments are limited by toxicity, drug resistance, and lack of selectivity. Natural products, particularly shikonin and its derivatives, represent valuable scaffolds for anticancer drug discovery due to their diverse biological activities. However, the systematic identification of structural modifications that optimize pharmacological profiles is still lacking, highlighting the need for predictive computational approaches.</div><div>To address this gap, we implemented an integrated in silico framework to evaluate 24 acylshikonin derivatives. Molecular descriptors were calculated and reduced via principal component analysis, followed by quantitative structure–activity relationship (QSAR) modeling using partial least squares, principal component regression, and multiple linear regression. In parallel, molecular docking was performed against the cancer-associated target 4ZAU, and ADMET/drug-likeness assessments were conducted to evaluate pharmacokinetic properties and synthetic accessibility. The PCR model demonstrated the highest predictive performance (R² = 0.912, RMSE = 0.119), emphasizing the importance of electronic and hydrophobic descriptors in cytotoxic activity. Docking simulations identified compound D1 as the most promising derivative, forming multiple stabilizing hydrogen bonds and hydrophobic interactions with key residues of 4ZAU. All derivatives satisfied major drug-likeness filters and exhibited acceptable synthetic accessibility, indicating favorable pharmacokinetic potential.</div><div>This study advances the state of the art by demonstrating how an integrated QSAR–docking–ADMET workflow can rationalize the structure–activity relationship of shikonin derivatives, prioritize lead candidates, and accelerate their translation into anticancer drug discovery pipelines. The results highlight compound D1 as a promising scaffold for further optimization and encourage future validation through molecular dynamics simulations and experimental assays.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100959"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412600","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":"Recent advancements in sustainable approaches to recover precious metals from waste electrical and electronic equipment (WEEE)","authors":"Pawan Singh Dhapola ,&nbsp;Annalisa Acquesta ,&nbsp;Tullio Monetta","doi":"10.1016/j.chphi.2025.100941","DOIUrl":"10.1016/j.chphi.2025.100941","url":null,"abstract":"<div><div>Due to the rapid growth of the world's population and the increased use of electronic/electrical equipment, millions of tonnes of WEEE are produced globally every year. WEEE has harmful substances such as plastics, metals, and refractory oxides. The rapid increase in the discharge of precious metals, concurrent with WEEE, raises growing concerns about environmental impacts, human health issues, and the depletion of natural resources. In this context, considering circular economy and sustainability, precious metal recovery has gained considerable attention from the scientific community in recent years. Solvent extraction and leaching are the main techniques for recovering metals from waste. Due to the challenges associated with conventional chemicals used in both techniques, it is a matter of concern to look into safer, cleaner, and greener chemicals used to recover precious metals. In a series of chemicals used so far, a new family of products, i.e., \"Deep Eutectic Solvents\" (DES), has gained consideration in contemporary years. This review covers a broader way to describe DESs and their characteristics, with the essentials as a substitute medium for recovering precious metals from WEEE, as there is only limited literature available that provides proper methods and strategies using DES for metal recovery. Herein, also report the framework towards the global eminence of WEEE and its contemporary advancement in management across the globe. An assessment of the literature is prepared on the state-of-the-art technologies in precious metals recovery from WEEE. The brief discussion of green technology approaches to acquiring precious metals from WEEE is reviewed. This review gives an approach for selective recovery of metal using DES, which suggests that the DES can be re-utilized after the extraction of metals.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100941"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104513","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":"Multifunctional properties of Mg-doped (Ba0.85Sr0.15)TiO3 ceramics: A combined structural, dielectric, electromechanical, and impedance analysis","authors":"Mohammed Mesrar ,&nbsp;Laila Mesrar ,&nbsp;Taj-dine Lamcharfi ,&nbsp;Abdelhalim Elbasset ,&nbsp;Farid Abdi ,&nbsp;Nor-Said Echatoui ,&nbsp;Lhaj El Hachemi Omari","doi":"10.1016/j.chphi.2025.100895","DOIUrl":"10.1016/j.chphi.2025.100895","url":null,"abstract":"<div><div>Ceramics based on Barium Strontium Magnesium Titanate ((Ba₀.₈₅Sr₀.₁₅)₁₋ₓMgₓTiO₃) were synthesized via the conventional sol-gel method, with different compositions (x = 0, 2, 4, 6, 8, and 12 mol.%). The resultant powders were calcined at 950°C for 4 hours to stabilize the phase formation. The X-ray diffraction (XRD) analysis, combined with Rietveld refinement using FullProf, verified that undoped samples exhibit a tetragonal structure belonging to the P4mm space group, whereas the incorporation of Mg led to the emergence of a hexagonal phase associated with the R-3 space group. Intermediate compositions exhibited a coexistence of tetragonal and hexagonal phases, without secondary phases. Fourier-transform infrared spectroscopy (FTIR) analysis identified distinctive absorption bands within the 450–600 cm⁻¹ range, attributed to the stretching and bending vibrations of TiO₆ octahedra. Scanning electron microscopy (SEM) images indicated improved densification and reduced grain size, with x = 6 mol.% showcasing a uniform grain distribution and higher density. The average particle size, estimated using Williamson-Hall plots, was found to be in the range of 125–140 nm with an uncertainty of approximately 5–10 %. Dielectric characterization across the frequency range of 1 kHz to 2 MHz demonstrated a diffuse phase transition, with the dielectric permittivity (εr) increasing significantly with Mg doping. Additionally, the dielectric response exhibited broad thermal stability, making these ceramics promising candidates for advanced microelectronic applications. Impedance spectroscopy showed a decrease in grain and grain boundary resistances with increasing Mg²⁺ content, along with an increase in capacitance values, indicating improved charge transport and interfacial polarization. The observed non-Debye relaxation and slight rise in activation energy confirm thermally activated conduction mechanisms influenced by Mg doping. This study highlights the impact of Mg incorporation on the electromechanical, structural, microstructural, and dielectric properties of ((Ba₀.₈₅Sr₀.₁₅)₁₋ₓMgₓTiO₃) ceramics, paving the way for advancements in multifunctional materials.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100895"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144272536","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}