In the present study we analyze various mechanisms of primary antioxidant action of a series of Schiff bases of isatin and its derivatives. For the purpose, theoretical calculations have been performed by means of density functional theory (DFT), using the hybrid functional M05–2X, range-separated functional LC-ωPBE and 6–31+G (d, p) basis set. The reactivity of these Schiff bases has been investigated and interpreted using chemical reactivity descriptors in gas and solvents phase. The two computational approaches used provide identical mechanisms trends in gas and non -polar phase and they are shown that the hydrogen atom transfer (HAT) mechanism is more favored. In contrast, the polarity of the solvent plays a crucial role in the antioxidant activity mechanism, as a higher solvent polarity enhances the contribution of the sequential proton loss electron transfer (SPLET) mechanism. It is found that the isatin group did not suppress the antioxidant effect of the disubstituted Schiff bases products as suggested by the experimental results.
{"title":"Investigation of free radical scavenging activities of some Isatin Schiff bases (OH versus NH). A DFT Study","authors":"Habiba Boudiaf , Nadjia Latelli , Roumaissa Khelifi , Salima Hamadouche , Lynda Merzoud , Christophe Morell , Henry Chermette","doi":"10.1016/j.chphi.2025.100904","DOIUrl":"10.1016/j.chphi.2025.100904","url":null,"abstract":"<div><div>In the present study we analyze various mechanisms of primary antioxidant action of a series of Schiff bases of isatin and its derivatives. For the purpose, theoretical calculations have been performed by means of density functional theory (DFT), using the hybrid functional M05–2X, range-separated functional LC-ωPBE and 6–31+G (d, p) basis set. The reactivity of these Schiff bases has been investigated and interpreted using chemical reactivity descriptors in gas and solvents phase. The two computational approaches used provide identical mechanisms trends in gas and non -polar phase and they are shown that the hydrogen atom transfer (HAT) mechanism is more favored. In contrast, the polarity of the solvent plays a crucial role in the antioxidant activity mechanism, as a higher solvent polarity enhances the contribution of the sequential proton loss electron transfer (SPLET) mechanism. It is found that the isatin group did not suppress the antioxidant effect of the disubstituted Schiff bases products as suggested by the experimental results.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100904"},"PeriodicalIF":3.8,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144335890","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 : 2025-06-15DOI: 10.1016/j.chphi.2025.100903
Em Canh Pham, Huong Ha Ly Hong
Background
The main components of black ginger (BG, Kaempferia parviflora Wall. Ex Baker) show diverse biological effects, especially potential anticancer activity. Furthermore, in silico computational approaches offer a powerful strategy for discovering novel therapeutic candidates from medicinal plants, providing an innovative solution to address the increasing global burden of cancer.
Methods
Tentative identification of phytocompounds of BG extracts was performed using the LC-MS method. Thirty-five phytocompounds of BG were screened using molecular docking with AutoDock Vina software against eleven anticancer targets.
Results
Five BG phytocompounds KP1, KP2, Viscumneoside VI, and 5-Hydroxy-7-methoxyflavone (5H7M) showed the strongest interactions with multiple anticancer targets compared to the reference drugs. KP1 showed good binding affinity (BA) against five targets (HDAC6 (−8.6 Kcal/mol), EGFR (−9.5 Kcal/mol), mTOR (−9.7 Kcal/mol), PI3K (−10.3 Kcal/mol), and PD1 (−7.9 Kcal/mol)). Meanwhile, Viscumneoside VI exhibited good BA against five targets (HDAC6, CDK2, EGFR, PI3K, and PD1 (−7.9 to −9.4 Kcal/mol)), and 5H7M showed good binding affinity against four targets (DHFR, PI3K, KDR, and PDL1 (−9.5 to 10.0 Kcal/mol)). In particular, KP2 showed good binding affinity and hydrogen bond (HB) formation against six targets, including KDR (−9.8 Kcal/mol) and five targets similar to KP1 (−8.3 to −9.9 Kcal/mol). Phytocompounds KP1, KP2, Viscumneoside VI, and 5H7M exhibited some interactions (HB, electrostatic, and hydrophobic) with amino acid residues of DHFR, HDAC6, CDK2, EGFR, PI3K, ALK, and KDR similar to the reference drugs. Furthermore, these phytocompounds showed good in silico ADMET profiles compared to anticancer drugs.
Conclusion
These potential phytocompounds need to be isolated, synthesized and researched more in-depth for the development of new cancer drugs, especially KP1 and KP2.
{"title":"Anticancer activity of phytocompounds of black ginger (Kaempferia parviflora Wall. Ex Baker): In silico approach","authors":"Em Canh Pham, Huong Ha Ly Hong","doi":"10.1016/j.chphi.2025.100903","DOIUrl":"10.1016/j.chphi.2025.100903","url":null,"abstract":"<div><h3>Background</h3><div>The main components of black ginger (BG, <em>Kaempferia parviflora</em> Wall. Ex Baker) show diverse biological effects, especially potential anticancer activity. Furthermore, <em>in silico</em> computational approaches offer a powerful strategy for discovering novel therapeutic candidates from medicinal plants, providing an innovative solution to address the increasing global burden of cancer.</div></div><div><h3>Methods</h3><div>Tentative identification of phytocompounds of BG extracts was performed using the LC-MS method. Thirty-five phytocompounds of BG were screened using molecular docking with AutoDock Vina software against eleven anticancer targets.</div></div><div><h3>Results</h3><div>Five BG phytocompounds KP1, KP2, Viscumneoside VI, and 5-Hydroxy-7-methoxyflavone (5H7M) showed the strongest interactions with multiple anticancer targets compared to the reference drugs. KP1 showed good binding affinity (BA) against five targets (HDAC6 (−8.6 Kcal/mol), EGFR (−9.5 Kcal/mol), mTOR (−9.7 Kcal/mol), PI3K (−10.3 Kcal/mol), and PD1 (−7.9 Kcal/mol)). Meanwhile, Viscumneoside VI exhibited good BA against five targets (HDAC6, CDK2, EGFR, PI3K, and PD1 (−7.9 to −9.4 Kcal/mol)), and 5H7M showed good binding affinity against four targets (DHFR, PI3K, KDR, and PDL1 (−9.5 to 10.0 Kcal/mol)). In particular, KP2 showed good binding affinity and hydrogen bond (HB) formation against six targets, including KDR (−9.8 Kcal/mol) and five targets similar to KP1 (−8.3 to −9.9 Kcal/mol). Phytocompounds KP1, KP2, Viscumneoside VI, and 5H7M exhibited some interactions (HB, electrostatic, and hydrophobic) with amino acid residues of DHFR, HDAC6, CDK2, EGFR, PI3K, ALK, and KDR similar to the reference drugs. Furthermore, these phytocompounds showed good <em>in silico</em> ADMET profiles compared to anticancer drugs.</div></div><div><h3>Conclusion</h3><div>These potential phytocompounds need to be isolated, synthesized and researched more in-depth for the development of new cancer drugs, especially KP1 and KP2.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100903"},"PeriodicalIF":3.8,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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 (), copper () 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.
{"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 , Umair Khan , 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":"2025-06-15","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}
Pub Date : 2025-06-14DOI: 10.1016/j.chphi.2025.100898
Silvia Antonia Brandán
In this investigation, complete assignments performed with the MOLVIB program for the two Cis and Trans conformers of 4-Chloro-3-fluorobenzaldehyde optimized at the B3LYP/6–311+G(3df,p) level of theory, the two 4-Amino-3-(4- hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and thiol tautomers by using B3LYP/6–31+G(d,p), Phomarin by using B3LYP/6–311++G(d,p) and finally, Rabeprazole by using B3LYP/6–31G(d,p) have been compared with the reported for the same compounds with the VEDA program at the same levels of theory. The results evidence that both programs are suitable to perform very good harmonic force fields, however, the atoms numbering, the knowledge of all expected vibration modes for the compound and the correct definitions of the normal internal coordinates are necessary requirements to obtain correct and reliable assignments of the normal vibration modes of species. Hence, only a researcher with expertise in vibrational analysis can generate reliable and secure assignments suitable for identifying a species using the infrared and Raman spectra. Important errors and serious omissions reported in the previous assignments for those compounds with VEDA have been here corrected and supplemented with the more exact harmonic force fields obtained with MOLVIB. Furthermore, the scaled harmonic force constants of studied species have been updated for all compounds for the first time.
{"title":"MOLVIB vs VEDA. Revealing the best program to generate safe and reliable vibrational analysis","authors":"Silvia Antonia Brandán","doi":"10.1016/j.chphi.2025.100898","DOIUrl":"10.1016/j.chphi.2025.100898","url":null,"abstract":"<div><div>In this investigation, complete assignments performed with the MOLVIB program for the two <em>Cis</em> and <em>Trans</em> conformers of 4-Chloro-3-fluorobenzaldehyde optimized at the B3LYP/6–311+G(3df,p) level of theory, the two 4-Amino-3-(4- hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and thiol tautomers by using B3LYP/6–31+G(d,p), Phomarin by using B3LYP/6–311++<em>G</em>(d,p) and finally, Rabeprazole by using B3LYP/6–31G(d,p) have been compared with the reported for the same compounds with the VEDA program at the same levels of theory. The results evidence that both programs are suitable to perform very good harmonic force fields, however, the atoms numbering, the knowledge of all expected vibration modes for the compound and the correct definitions of the normal internal coordinates are necessary requirements to obtain correct and reliable assignments of the normal vibration modes of species. Hence, only a researcher with expertise in vibrational analysis can generate reliable and secure assignments suitable for identifying a species using the infrared and Raman spectra. Important errors and serious omissions reported in the previous assignments for those compounds with VEDA have been here corrected and supplemented with the more exact harmonic force fields obtained with MOLVIB. Furthermore, the scaled harmonic force constants of studied species have been updated for all compounds for the first time.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100898"},"PeriodicalIF":3.8,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279786","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 : 2025-06-14DOI: 10.1016/j.chphi.2025.100901
Latifa Znaidi , Hafsa Diyagh , Ismail Benaicha , Nabil Bouri , Lahoucine El Gana , Haytham El Farri , Kawtar Oukacha , Mounir Fahoume , khalid Nouneh
Copper oxide (CuO) thin films were deposited on glass substrates using the Successive Ionic Layer Adsorption and Reaction (SILAR) method, these films synthesized cationic solution temperatures of room temperature (RT), 65 °C, 75 °C, and 95 °C. The effects of varying cationic solution temperatures on the structural, optical, and photocatalytic properties of the CuO thin films were investigated. Characterization was performed using X-ray diffraction (XRD), UV–visible spectrophotometry (UV–Vis), and scanning electron microscopy (SEM). The XRD and SEM results revealed that all films exhibited a polycrystalline structure with monoclinic phases and good substrate coverage. The optical bandgap energy decreased from 1.92 eV to 1.74 eV as the cationic solution temperature increased. Additionally, the photocatalytic performance was evaluated by measuring the degradation of a 10 ppm tetracycline solution. The efficiencies improved from 11.1 % at RT to 18.4 % at 95 °C. Finally, a numerical analysis was conducted using the SCAPS simulation software, employing the identified optimal bandgap of 1.74 eV for degradation. The simulation involved creating a PN junction device with a CuO HTL and different electron transport layers (ETLs: ZnO, TiO2, WS2 and SnO2), to examine the effect of CuO film thickness and the shallow doping concentrations of the acceptors (CuO) and donors (ETLs) on current density.
{"title":"Effect of bath temperature on physical properties of thin films CuO using the SILAR method: Photocatalytic properties and numerical investigation","authors":"Latifa Znaidi , Hafsa Diyagh , Ismail Benaicha , Nabil Bouri , Lahoucine El Gana , Haytham El Farri , Kawtar Oukacha , Mounir Fahoume , khalid Nouneh","doi":"10.1016/j.chphi.2025.100901","DOIUrl":"10.1016/j.chphi.2025.100901","url":null,"abstract":"<div><div>Copper oxide (CuO) thin films were deposited on glass substrates using the Successive Ionic Layer Adsorption and Reaction (SILAR) method, these films synthesized cationic solution temperatures of room temperature (RT), 65 °C, 75 °C, and 95 °C. The effects of varying cationic solution temperatures on the structural, optical, and photocatalytic properties of the CuO thin films were investigated. Characterization was performed using X-ray diffraction (XRD), UV–visible spectrophotometry (UV–Vis), and scanning electron microscopy (SEM). The XRD and SEM results revealed that all films exhibited a polycrystalline structure with monoclinic phases and good substrate coverage. The optical bandgap energy decreased from 1.92 eV to 1.74 eV as the cationic solution temperature increased. Additionally, the photocatalytic performance was evaluated by measuring the degradation of a 10 ppm tetracycline solution. The efficiencies improved from 11.1 % at RT to 18.4 % at 95 °C. Finally, a numerical analysis was conducted using the SCAPS simulation software, employing the identified optimal bandgap of 1.74 eV for degradation. The simulation involved creating a PN junction device with a CuO HTL and different electron transport layers (ETLs: ZnO, TiO<sub>2</sub>, WS2 and SnO<sub>2</sub>), to examine the effect of CuO film thickness and the shallow doping concentrations of the acceptors (CuO) and donors (ETLs) on current density.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100901"},"PeriodicalIF":3.8,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307549","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}
The textile industry as one of the largest industries in the world has been the biggest contributor to global water pollution in recent decades. Azo dyes such as methylene blue (MB) and methyl orange (MO) contained in the textile effluent can be a serious threat to aquatic ecosystem and human health. Thus, an effort to create an effective dye removal is needed. This study studies the application of dye removal by combining adsorption and photodegradation methods through the use of mesoporous silica/TiO2 thin film fabricated by spin coating. The resulting TiO2 has anatase phase as confirmed by the XRD result, while mesoporous silica has good surface and pore properties, as evidenced by a surface area of 1291.42 m2/g, a pore volume of 1.91 mL/g, and a pore diameter of 3.07 nm. After exposuring to the 10 ppm MB and MO solutions for four hours at a pH of 7, the synthesized mesoporous silica/TiO2 thin film exhibited the best removal performance compared to the mesoporous silica thin film and TiO2 thin film, with removal percentages of 77.90 % and 17.19 % for MB and MO, respectively. The difference in removal performance between MB and MO occurs due to the selective nature of mesoporous silica and TiO2 caused by different interaction mechanisms.
{"title":"TiO2-functionalized mesoporous silica thin films synthesized by spin-coating to enhance methylene blue and methyl orange removal efficiency","authors":"Andreas Federico , Donanta Dhaneswara , Toto Sudiro , Agrin Febrian Pradana , Iping Suhariadi , Siti Norasmah Surip , Jaka Fajar Fatriansyah","doi":"10.1016/j.chphi.2025.100897","DOIUrl":"10.1016/j.chphi.2025.100897","url":null,"abstract":"<div><div>The textile industry as one of the largest industries in the world has been the biggest contributor to global water pollution in recent decades. Azo dyes such as methylene blue (MB) and methyl orange (MO) contained in the textile effluent can be a serious threat to aquatic ecosystem and human health. Thus, an effort to create an effective dye removal is needed. This study studies the application of dye removal by combining adsorption and photodegradation methods through the use of mesoporous silica/TiO<sub>2</sub> thin film fabricated by spin coating. The resulting TiO<sub>2</sub> has anatase phase as confirmed by the XRD result, while mesoporous silica has good surface and pore properties, as evidenced by a surface area of 1291.42 m<sup>2</sup>/g, a pore volume of 1.91 mL/g, and a pore diameter of 3.07 nm. After exposuring to the 10 ppm MB and MO solutions for four hours at a pH of 7, the synthesized mesoporous silica/TiO<sub>2</sub> thin film exhibited the best removal performance compared to the mesoporous silica thin film and TiO<sub>2</sub> thin film, with removal percentages of 77.90 % and 17.19 % for MB and MO, respectively. The difference in removal performance between MB and MO occurs due to the selective nature of mesoporous silica and TiO<sub>2</sub> caused by different interaction mechanisms.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100897"},"PeriodicalIF":3.8,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144307548","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 : 2025-06-09DOI: 10.1016/j.chphi.2025.100894
Kh.A. Bashar , M.F.N. Jaafar , Y. Mansur , S.O. Baki , M.A. Mahdi
The current study, a new Pb-free glasses of host (H) and four samples (S1-S4) of tellurite-bismuth-tungsten oxide according to formula: (70-x) TeO2–10Bi2O3–10ZnO-10Al2O3- xWO3, x = 0, 5, 10, 15, 20 mol %, were prepared by traditional melt-quenching method. The phase formation of all samples is analyzed by XRD (x-ray diffraction) were found they are without any crystallization network. Some physical properties like density and molar volume were estimated as well. Within energy of 0.015MeV-15MeV, samples are investigated in terms of gamma ray radiation shielding features. The MCNP5 stimulation code and theoretical XCOM software in addition to the other relevant equations are implemented to determine the mass attenuation coefficient (MAC) values where the other parameters are identified depending on its value such as mean free path (MFP), effective atomic number (Zeff) and half-value layer (HVL). Also, the exposure build factor (EBF) and energy absorbed build factor (EABF) are evaluated by the geometric progression (G-P) fitting method. The appearance of synthesized glasses reflects that, the increment of WO3 contents leads to increase the glasses opacity due to their density between 3.532 - 3.912 g/cm3. The uncertainty concentrations of the samples are calculated were they emphasized the accuracy of glass compositions. Moreover, the calculation results of stimulated MCNP5 code and theoretical XCOM program are closely matched, as the difference between them can be neglected. Further, the comparison with other works is made which emphasized the enhancement of the findings. Finally, according to above merits and results, the effectiveness of the radiation shielding features can be obviously recognized which is due to the WO3 incorporated concentrations.
{"title":"Radiation shielding study of tungsten impact on tellurite-bismuth based glasses","authors":"Kh.A. Bashar , M.F.N. Jaafar , Y. Mansur , S.O. Baki , M.A. Mahdi","doi":"10.1016/j.chphi.2025.100894","DOIUrl":"10.1016/j.chphi.2025.100894","url":null,"abstract":"<div><div>The current study, a new Pb-free glasses of host (H) and four samples (S1-S4) of tellurite-bismuth-tungsten oxide according to formula: (70-x) TeO<sub>2</sub>–10Bi<sub>2</sub>O<sub>3</sub>–10ZnO-10Al<sub>2</sub>O<sub>3</sub>- xWO<sub>3</sub>, <em>x</em> = 0, 5, 10, 15, 20 mol %, were prepared by traditional melt-quenching method. The phase formation of all samples is analyzed by XRD (x-ray diffraction) were found they are without any crystallization network. Some physical properties like density and molar volume were estimated as well. Within energy of 0.015MeV-15MeV, samples are investigated in terms of gamma ray radiation shielding features. The MCNP5 stimulation code and theoretical XCOM software in addition to the other relevant equations are implemented to determine the mass attenuation coefficient (MAC) values where the other parameters are identified depending on its value such as mean free path (MFP), effective atomic number (Z<sub>eff</sub>) and half-value layer (HVL). Also, the exposure build factor (EBF) and energy absorbed build factor (EABF) are evaluated by the geometric progression (G-P) fitting method. The appearance of synthesized glasses reflects that, the increment of WO<sub>3</sub> contents leads to increase the glasses opacity due to their density between 3.532 - 3.912 g/cm3. The uncertainty concentrations of the samples are calculated were they emphasized the accuracy of glass compositions. Moreover, the calculation results of stimulated MCNP5 code and theoretical XCOM program are closely matched, as the difference between them can be neglected. Further, the comparison with other works is made which emphasized the enhancement of the findings. Finally, according to above merits and results, the effectiveness of the radiation shielding features can be obviously recognized which is due to the WO<sub>3</sub> incorporated concentrations.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100894"},"PeriodicalIF":3.8,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364975","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}
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.
{"title":"Multifunctional properties of Mg-doped (Ba0.85Sr0.15)TiO3 ceramics: A combined structural, dielectric, electromechanical, and impedance analysis","authors":"Mohammed Mesrar , Laila Mesrar , Taj-dine Lamcharfi , Abdelhalim Elbasset , Farid Abdi , Nor-Said Echatoui , 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":"2025-06-06","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}
In this article, the fabrication of Na2B4O7-SiO2CaO-Fe2O3 glasses were investigated to conclude the effectively of CaO replacement by Fe2O3. The density demonstrations rise from 2.37 for BSFe-0 to 3.43 for BSFe-2 whereas, the molar volume decreases from 69.80 for BSFe-0 to 48.83 for BSFe-2, with the higher Fe2O3 content. The longitudinal (m/s) and shear () velocity values of BSFe glass samples are increased. The , increments progressively from 4507 for BSFe-0 to 5074 for BSFe-2. Likewise, the , increments from 2211 for BSFe-0 to 2597 for BSFe-2. The increment in elastic moduli with the addition of Fe2O3, making the BSFe glasses more resistant to stress. Likewise, the theoretical results support well with experimental values, establishing the reliability of the observations. The trend in MAC values for BSFe glasses follows the order: BSFe-2 > BSFe-1.5 > BSFe-1 > BSFe-0.5 > BSFe-0. Among the glass samples, BSFe-2 establishes superior shielding ability. BSFe-2′s excellent performance makes it an effective option for applications requiring high radiation shielding efficiency, such as medical, industrial, or nuclear fields.
{"title":"Fe2O3−modified Na2B4O7-SiO2CaO glasses: Synergistic effects on gamma-ray attenuation and mechanical performance","authors":"Dalal Abdullah Aloraini , Aljawhara Almuqrin , Badriah Albarzan , E.A. Abdel Wahab , Kh.S. Shaaban","doi":"10.1016/j.chphi.2025.100896","DOIUrl":"10.1016/j.chphi.2025.100896","url":null,"abstract":"<div><div>In this article, the fabrication of Na<sub>2</sub>B<sub>4</sub>O<sub>7</sub>-SiO<sub>2</sub><sub><img></sub>CaO-Fe<sub>2</sub>O<sub>3</sub> glasses were investigated to conclude the effectively of CaO replacement by Fe<sub>2</sub>O<sub>3</sub>. The density demonstrations rise from 2.37 for BSFe-0 to 3.43 for BSFe-2 whereas, the molar volume decreases from 69.80 for BSFe-0 to 48.83 for BSFe-2, with the higher Fe<sub>2</sub>O<sub>3</sub> content. The longitudinal (<span><math><msub><mi>V</mi><mi>L</mi></msub></math></span>m/s) and shear (<span><math><msub><mi>V</mi><mi>T</mi></msub></math></span>) velocity values of BSFe glass samples are increased. The <span><math><msub><mi>V</mi><mi>L</mi></msub></math></span>, increments progressively from 4507 for BSFe-0 to 5074 for BSFe-2. Likewise, the <span><math><msub><mi>V</mi><mi>T</mi></msub></math></span>, increments from 2211 for BSFe-0 to 2597 for BSFe-2. The increment in elastic moduli with the addition of Fe<sub>2</sub>O<sub>3</sub>, making the BSFe glasses more resistant to stress. Likewise, the theoretical results support well with experimental values, establishing the reliability of the observations. The trend in MAC values for BSFe glasses follows the order: BSFe-2 > BSFe-1.5 > BSFe-1 > BSFe-0.5 > BSFe-0. Among the glass samples, BSFe-2 establishes superior shielding ability. BSFe-2′s excellent performance makes it an effective option for applications requiring high radiation shielding efficiency, such as medical, industrial, or nuclear fields.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100896"},"PeriodicalIF":3.8,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144272546","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 presents photon-photon coupling (PPC) in a microwave hybrid system consisting of a Split Ring Resonator (SRR) and a Complementary Split Ring Resonator (CSRR), both acting as photon modes. Numerical simulations using CST Microwave Studio were performed to design the system and analyze the anticrossing phenomenon between the photon modes (SRR and CSRR) by examining the || versus frequency spectra while varying the size of the CSRR. Additionally, we provide a theoretical framework to explain the observed anticrossing phenomenon due to photon-photon interaction, which shows strong agreement with the simulation. Furthermore, we explore the influence of the substrate's dielectric constant (εr) on the PPC by estimating the coupling constant for different εr values. The results indicate that the coupling strength decreases as εr increases, highlighting a tunable parameter for controlling photon interactions in hybrid microwave systems. This discovery opens new avenues for developing and optimizing tunable systems, which are crucial for progress in quantum technologies.
{"title":"Dielectric-tuned photon-photon coupling in a planar hybrid system","authors":"Rakesh Kumar Nayak, Meghana Mishra, Kuldeep Kumar Shrivastava, Biswanath Bhoi, Rajeev Singh","doi":"10.1016/j.chphi.2025.100890","DOIUrl":"10.1016/j.chphi.2025.100890","url":null,"abstract":"<div><div>This study presents photon-photon coupling (PPC) in a microwave hybrid system consisting of a Split Ring Resonator (SRR) and a Complementary Split Ring Resonator (CSRR), both acting as photon modes. Numerical simulations using CST Microwave Studio were performed to design the system and analyze the anticrossing phenomenon between the photon modes (SRR and CSRR) by examining the |<span><math><msub><mi>S</mi><mn>21</mn></msub></math></span>| versus frequency spectra while varying the size of the CSRR. Additionally, we provide a theoretical framework to explain the observed anticrossing phenomenon due to photon-photon interaction, which shows strong agreement with the simulation. Furthermore, we explore the influence of the substrate's dielectric constant (ε<sub>r</sub>) on the PPC by estimating the coupling constant for different ε<sub>r</sub> values. The results indicate that the coupling strength decreases as ε<sub>r</sub> increases, highlighting a tunable parameter for controlling photon interactions in hybrid microwave systems. This discovery opens new avenues for developing and optimizing tunable systems, which are crucial for progress in quantum technologies.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100890"},"PeriodicalIF":3.8,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144271933","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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