Chemical Physics Impact最新文献

{"title":"Electronic structure of 1,4-Phenylenediacrylic acid on graphene and bilayer graphite: from experiments to DFT and ab initio molecular dynamics simulations","authors":"Elaheh Mohebbi ,&nbsp;Eleonora Pavoni ,&nbsp;Pierluigi Stipa ,&nbsp;Marina Petroselli ,&nbsp;Cristina Minnelli ,&nbsp;Luca Pierantoni ,&nbsp;Davide Mencarelli ,&nbsp;Martino Aldrigo ,&nbsp;Emiliano Laudadio ,&nbsp;Mir Masoud Seyyed Fakhrabadi","doi":"10.1016/j.chphi.2025.100947","DOIUrl":"10.1016/j.chphi.2025.100947","url":null,"abstract":"<div><div>In this work, density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations were implemented to expand the knowledge about the interaction of graphene and bilayer graphite surface with 1,4-Phenylenediacrylic acid (C₁₂H₁₀O₄). The DFT calculations demonstrated that C₁₂H₁₀O₄ molecule has an opening band gap of 0.0062 eV at the top position over the graphene sheet higher than the cross and bridge sites with lower band gaps of 0.0050 eV and 0.0046 eV, respectively. The HOMO-LUMO splitting calculations confirmed more mixture of LUMO states of the C₁₂H₁₀O₄ and graphene in the carbon-carbon double bond in vinyl segment and the COOH functional group in the C₁₂H₁₀O₄@Graphene (top) adsorption site. Then, the increasing of the molecule units on the graphene substrate resulted in a higher electronic band gap of 0.0068 eV and LUMO energy level of 0.9528 than 0.9383 eV for the monomer ones. The AIMD calculations were used to mimic the self-assembly process of the C₁₂H₁₀O₄ molecules on the graphene layer at room temperature, remarking high adsorption capabilities of the latter one. The imaginary and real parts of dielectric constant have been evaluated and for all cases the maximum intensity of the main first peak has been found at 2.43 THz. The results of the static part of dielectric constant showed high <em>Re</em>(<em>ω</em>) for the adsorption of C₁₂H₁₀O₄ monomers on the graphene surface, while by increasing the number of C₁₂H₁₀O₄ units <em>Re</em>(<em>ω</em>) resulted remarkably reduced. The maximum value predicted is 7817 in C₁₂H₁₀O₄@Graphene (cross) along the in-plane xx polarization and 2747 for 4C₁₂H₁₀O₄@Graphene along the in-plane yy directions. Finally, the adsorption of C₁₂H₁₀O₄ layer on the AB stacking bilayer graphite has been considered to simulate the experimental scanning tunnelling microscopy (STM) image of self-assembled C₁₂H₁₀O₄ on highly oriented pyrolytic graphite (HOPG) surface. The zero-band gap has been predicted since the electronic structure of graphene near the K point varies by increasing its thickness.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100947"},"PeriodicalIF":4.3,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216283","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":"Immiscible liquids separation by copper ferrite coated mesh membranes: central composite statistical design-based growth optimization","authors":"Haleh Mahdavi Sabet,&nbsp;Reza Norouzbeigi","doi":"10.1016/j.chphi.2025.100946","DOIUrl":"10.1016/j.chphi.2025.100946","url":null,"abstract":"<div><div>Oil/water separation is a critical environmental and industrial challenge, as oil spills and oily wastewater discharge cause severe ecological damage and resource loss. Conventional separation methods often face limitations such as low efficiency, high operational cost, and poor reusability of separation media. In this study, a stainless steel mesh membrane with a copper oxide seed layer and a micro/nano‑structured copper ferrite coating was fabricated via a hydrothermal‑assisted growth process. The optimal synthesis parameters, determined using a central composite design (CCD), were a growth time of 11 h and 30 min, calcination temperature of 727 °C, and ammonia content of 0.54 mol. X‑ray diffraction (XRD) confirmed the formation of a cubic spinel CuFe₂O₄ phase with minor oxide impurities, while field‑emission scanning electron microscopy (FESEM) revealed a uniform nanorod morphology with enhanced surface roughness. Energy‑dispersive X‑ray spectroscopy (EDS) and elemental mapping showed a homogeneous distribution of Cu, Fe, and O with a Cu:Fe atomic ratio close to 1:2, and vibrating‑sample magnetometry (VSM) indicated ferromagnetic behavior. Surface energy analysis revealed a dominant polar component and negligible dispersive contribution, resulting in strong hydrophilicity and underwater oleophobicity. The optimized membrane achieved a water flux of 37,037 L m⁻² h⁻¹, a separation efficiency above 99.9 %, and an underwater oil contact angle of 146°±3.55° maintaining stable performance over ten reuse cycles. Mechanical abrasion and chemical exposure tests confirmed durability under acidic, alkaline, and saline conditions. Compared to previously reported membranes, the CCD‑optimized copper ferrite coating uniquely integrates mechanical resilience, chemical robustness, and long‑term reusability into a single high‑performance platform for efficient oil/water separation in demanding environments.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100946"},"PeriodicalIF":4.3,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145216281","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":"Bio-templated green synthesis of ZnO nanostructures using herbal seed Mucilages: A sustainable route for dye adsorption","authors":"Mohammadsaleh Ahmadzadeh,&nbsp;Reza Norouzbeigi","doi":"10.1016/j.chphi.2025.100945","DOIUrl":"10.1016/j.chphi.2025.100945","url":null,"abstract":"<div><div>Conventional methods for removing toxic dyes from aqueous media, often impose high costs or result in the release of secondary pollutions. So as an alternative solution, utilization and assessment of sustainable adsorbents obtained from green chemistry principles are interesting and progressive. This study investigates the synthesis, characterization, and adsorption performance of herbal-mediated zinc oxide (ZnO) nanoparticles to remove Congo red (CR) dye from aqueous solutions. The novelty of this study lies in the bio-templated green hydrothermal synthesis of ZnO nanoparticles using mucilages extracted from four herbal seeds, such as <em>Plantago ovata, Alyssum homalocarpum, Plantago major,</em> and <em>Cydonia oblonga</em> as biogenic directing agents. This approach marks the first report of such a morphologically controlled synthesis using the plant-based precursors, yielding a nanopowder with high crystallinity and mesoporous architecture (average pore size of 24.49 nm and surface area of 10.36 m²/g). Adsorption studies revealed a maximum capacity of 120.48 mg/g, following pseudo-second-order kinetics (R² = 0.9929) and the Langmuir isotherm model (R²=0.997). Thermodynamic analysis confirmed the exothermic nature of the process, with spontaneous and entropy-driven characteristics. The adsorbent exhibited pH-dependent performance, with optimal removal efficiency (98 %) at acidic conditions, attributed to electrostatic interactions between protonated ZnO surfaces and anionic CR species. Regeneration studies showed a 25 % capacity loss over five cycles, linked to mesopore occlusion and surface hydroxyl depletion. This work demonstrates the potential of plant-mediated ZnO as a sustainable adsorbent for textile wastewater treatment while providing mechanistic insights into its structure-performance relationship.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100945"},"PeriodicalIF":4.3,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154579","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":"Photocatalytic degradation using Bi-doped SnS Quantum dots and phytotoxicity evaluation of treated effluents through seed germination","authors":"Govindhasamy Murugadoss ,&nbsp;Nachimuthu Venkatesh ,&nbsp;Pandurengan Sakthivel ,&nbsp;Govindhan Thiruppathi ,&nbsp;Palanisamy Sundararaj ,&nbsp;Lalitha Gnanasekaran","doi":"10.1016/j.chphi.2025.100944","DOIUrl":"10.1016/j.chphi.2025.100944","url":null,"abstract":"<div><div>Quantum dots (QDs) are employed in photocatalytic applications because of their distinctive optical characteristics, such as high absorption coefficients and tunable bandgaps, enabling efficient visible light absorption and charge carrier generation. This study focuses on synthesizing homogeneous bismuth-doped tin sulfide (Bi-doped SnS) QDs for environmental remediation. Bi-doped SnS QDs with varying Bi concentrations are prepared via a facile, cost-effective chemical method, and their structural, optical, and morphological characteristics are analyzed through X-ray diffraction (XRD), UV–Vis spectroscopy, and transmission electron microscopy (TEM). TEM results confirm that the catalysts are highly homogeneous and tiny (&lt;5 nm). Photocatalytic activity is assessed through the breakdown of Crystal Violet (CV) and Methylene Blue (MB) when exposed to visible light. High efficiencies of 89.0 % and 95.8 % are achieved for CV and MB, respectively, outperforming undoped SnS. Kinetic analysis reveals a pseudo-first-order reaction, providing insights into the underlying degradation kinetics. A plausible mechanism is proposed, elucidating how Bi-ion doping enhances photocatalytic performance and facilitates dye degradation. Additionally, toxicity evaluation using Vigna radiata seeds demonstrates the efficacy of the degradation process. Treated dye solutions (D-CV and D-MB) show no significant changes in intracellular ROS levels compared to untreated dye and control solutions, confirming reduced toxicity. These findings highlight the enhanced photocatalytic performance of Bi-doped SnS QDs and their potential in environmental purification, advancing the understanding of QD-based photocatalysts for sustainable applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100944"},"PeriodicalIF":4.3,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145108667","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":"Experimental and numerical insights into Co-doped ZnS buffer layers for high-efficiency solar cells","authors":"Abdelali Talbi,&nbsp;Yassine Khaaissa,&nbsp;Fadoua Mansouri,&nbsp;Outman El Khouja,&nbsp;Ahmed Rmili,&nbsp;Khalid Nouneh","doi":"10.1016/j.chphi.2025.100942","DOIUrl":"10.1016/j.chphi.2025.100942","url":null,"abstract":"<div><div>This study explores the influence of cobalt (Co) doping concentration on the structural, morphological, optical, and electrical properties of zinc sulfide (ZnS) thin films. Both undoped and Co-doped ZnS thin films were successfully deposited on glass substrates using an economical and scalable ultrasonic-assisted chemical vapor deposition (Mist CVD) technique at a substrate temperature of 450 °C. A comprehensive characterization was performed using X-ray diffraction, Raman spectroscopy, scanning electron microscopy, atomic force microscopy, UV–Vis spectrophotometry, and Hall effect measurements. To assess their device relevance, SCAPS-1D simulations were performed by incorporating ZnS:Co as buffer layers in thin-film solar cells. The results show that 4 % Co doping enhances the optoelectronic properties and achieves the highest simulated efficiency of 14.50 %. These findings demonstrate that controlled Co incorporation is a promising route for tailoring ZnS thin films toward efficient buffer layers in photovoltaic devices.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100942"},"PeriodicalIF":4.3,"publicationDate":"2025-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization and antibacterial activity of iron oxide nanoparticles synthesized using co-precipitation method","authors":"Karina Citra Rani ,&nbsp;Agnes Nuniek Winantari ,&nbsp;Tahta Amrillah ,&nbsp;Dwi Setyawan","doi":"10.1016/j.chphi.2025.100943","DOIUrl":"10.1016/j.chphi.2025.100943","url":null,"abstract":"<div><div>Iron oxide nanoparticles (IONP) could generate reactive oxygen species (ROS), which support their application for antibacterial purposes. Optimization of the IONP synthesis parameters, such as precursor concentration and stirring rate, is necessary to achieve satisfactory physicochemical properties. This study aims to evaluate the effect of precursor concentrations (0.05 M and 0.10 M) and stirring rates (600 rpm and 800 rpm) on the physicochemical characteristics and antibacterial activity of IONP. The XRD analysis confirmed the presence of the maghemite (ɣ-Fe₂O₃) phase. The synthesized IONP exhibited a cubic and uneven spherical shape with a band gap energy ranging from 1.83 to 1.97 eV. The hydrodynamic particle size ranged from 205 to 368 nm and exhibited a mid-range polydispersity (PDI = 0.3294-0.5991). The zeta potential values were between (-) 34.44 mV and (-) 41.74 mV, implying moderate stability and low aggregation tendency. The increase in precursor concentration reduced the crystallite size and lattice constant; however, micro-strain, crystalline index, and particle size increased. Meanwhile, the stirring rate highly affected morphology, polydispersity index (PDI), and band gap energy. The IONP with 1000 ppm concentration effectively inhibited the growth of bacteria, as confirmed by the zone of inhibition diameter, which was 9.00-17.67 mm for <em>Escherichia coli</em> and 10.67-14.67 mm for <em>Staphylococcus aureus.</em> The application of the magnetic field was also beneficial in enhancing the antibacterial activity of IONP. This study indicates that the precursor concentration and stirring rate must be rigorously controlled to obtain the required characteristics of IONP and its antibacterial activity for infectious diseases.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100943"},"PeriodicalIF":4.3,"publicationDate":"2025-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145104512","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":"2025-09-09","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":"Unveiling the role of Corallocarpus epigeous leaf extract on electrochemical properties of CoWO4 for supercapacitor applications","authors":"S. Ramamoorthy ,&nbsp;D. Senthil Kumar ,&nbsp;Ummar Pasha Shaik ,&nbsp;S. Surendhiran ,&nbsp;B. Vikram Babu","doi":"10.1016/j.chphi.2025.100940","DOIUrl":"10.1016/j.chphi.2025.100940","url":null,"abstract":"<div><div>The pursuit of sustainable, high-performance materials for energy storage has prompted investigations into green synthesis strategies. This study synthesised cobalt tungstate nanoparticles (CoWO₄ NPs) using two methods: a green approach utilising <em>Corallocarpus epigeous</em> leaf extract (CoWO₄-G) and a conventional hydrothermal chemical method (CoWO₄-H) to compare their electrochemical performance. X-ray diffraction (XRD) analysis confirmed the formation of monoclinic CoWO₄, with crystallite sizes measured at 24.18 nm for the green method and 27.45 nm for the chemical method. FTIR analysis confirmed the phase formation and FESEM images demonstrated agglomerated spherical morphologies in both samples. The use of HRTEM and particle size histograms validated nanoscale dimensions and corroborated the crystallite size results obtained from Debye-Scherrer and Williamson–Hall analyses. BET surface area analysis indicated a significantly greater surface area in the CoWO₄-G sample (77.3 m²/g) relative to the CoWO-H sample (49.6 m²/g), thereby enhancing charge storage capabilities. Elemental mapping verified the consistent distribution of Co and W. Electrochemical measurements conducted in 3 M KOH, encompassing cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), electrochemical impedance spectroscopy (EIS), and Tafel polarization, revealed that the CoWO₄-G displays enhanced specific capacitance, reduced charge transfer resistance, and improved cycling stability up to 10,000 cycles. The enhancements result from the influence of phytochemicals in the leaf extract on the surface properties and electronic behaviour of the material. This research emphasizes the viability of <em>Corallocarpus epigeous</em> assisted synthesis as a sustainable approach for developing high-performance electrode materials intended for supercapacitor applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100940"},"PeriodicalIF":4.3,"publicationDate":"2025-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044572","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":"Eco-friendly synthesis and photocatalytic application of rGO-MgO nanocomposites for eosin Y dye degradation","authors":"Nethra Kuruthukulangara ,&nbsp;D. Thirumalai ,&nbsp;I.V. Asharani","doi":"10.1016/j.chphi.2025.100939","DOIUrl":"10.1016/j.chphi.2025.100939","url":null,"abstract":"<div><div>Reduced graphene oxide-magnesium oxide nanocomposites (rGO-MgO NCs) were synthesized via a green and sustainable route using <em>Saraca asoca</em> leaf (<em>Sa</em>-leaf) extract as a natural reducing and capping agent. Graphene oxide, prepared using the modified Hummers method, was reduced and combined with MgO nanoparticles (MgO NPs) through a simple grinding technique. Structural and morphological characterizations confirmed the formation of a crystalline face-centered cubic MgO phase with nanorod and spherical morphologies uniformly distributed on rGO sheets. The nanocomposites exhibited an average particle size of 21.5 nm and a reduced band gap of 2.84 eV, enhancing charge separation and visible-light absorption. Under 500 W visible-light irradiation, the rGO-MgO NCs achieved 92.4% degradation of Eosin Y (EY) dye, following first-order kinetics, and demonstrated excellent stability and reusability across multiple cycles. Furthermore, ECOSAR-based toxicity predictions indicated that the degradation byproducts were environmentally benign. These findings highlight the potential of <em>Sa</em>-leaf-mediated rGO-MgO NCs as efficient, sustainable, and eco-friendly photocatalysts for wastewater remediation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100939"},"PeriodicalIF":4.3,"publicationDate":"2025-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Eco-optimized PbO2CaO-B2O3 glasses for chargeless radiation shielding: An integrated experimental and theoretical investigation on the role of BaO and Sm2O3 doping","authors":"Manjunatha ,&nbsp;Mohamed Y. Hanfi ,&nbsp;M.I. Sayyed ,&nbsp;A.S. Bennal","doi":"10.1016/j.chphi.2025.100936","DOIUrl":"10.1016/j.chphi.2025.100936","url":null,"abstract":"<div><div>The pursuit of efficient, stable, lead-compatible, and transparent radiation-shielding materials is vital for chargeless radiation, such as gamma and neutron shielding applications. In this study, a new series of BaO (19–25 mol %) and Sm₂O₃ (1–4 mol %) doped 11PbO₂-xBaO-10CaO-(79-x-y)B₂O₃-ySm₂O₃ glasses were synthesized via the conventional melt-quenching technique. X-ray diffraction (XRD) analysis confirmed the amorphous nature and ensured its structural uniformity of the samples. Density measurements showed a significant increase from 3.953 to 4.388 g/cm³ with increasing BaO and Sm₂O₃ content. The gamma radiation shielding performance was experimentally determined using a NaI(Tl) detector with gamma sources, including ¹³³Ba, ²²Na, ¹³⁷Cs, and ⁶⁰Co isotopes. Theoretical evaluations of radiation shielding parameters, including the mass attenuation coefficient, linear attenuation coefficient, half-value layer, tenth value layer, mean free path, and effective atomic number, were performed using the Phy-X/PSD database. At 356 keV, the LAC increased from 0.587 cm^-1 for the sample containing 1 mol % Sm₂O₃ to 0.650 cm^-1 for the sample containing 4 mol % Sm₂O₃. The neutron shielding effectiveness was assessed using the effective removal cross-section (Σ_R) of the material. The MFP at 356 keV decreased from 1.649 cm in the base glass (19BaO + 1Sm₂O₃) to 1.458 cm (25BaO + 4Sm₂O₃) in the optimized composition. The combined presence of BaO and Sm₂O₃ produced a synergistic effect, making these glasses promising candidates for advanced radiation-shielding applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100936"},"PeriodicalIF":4.3,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026345","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}