Chemical Physics Impact最新文献_第9页

Mechanistic insights into dye adsorption on chitosan-functionalized bentonite: synergizing experiments and computational study 壳聚糖功能化膨润土对染料吸附的机理：协同实验和计算研究

IF 4.3

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-07-26 DOI: 10.1016/j.chphi.2025.100919

Rachid Et-tanteny , Ibrahim Allaoui , Rachid Haloui , Souad Elkhattabi , Khalid Draoui , Karim El Khadiri

{"title":"Mechanistic insights into dye adsorption on chitosan-functionalized bentonite: synergizing experiments and computational study","authors":"Rachid Et-tanteny , Ibrahim Allaoui , Rachid Haloui , Souad Elkhattabi , Khalid Draoui , Karim El Khadiri","doi":"10.1016/j.chphi.2025.100919","DOIUrl":"10.1016/j.chphi.2025.100919","url":null,"abstract":"<div><div>Natural Moroccan bentonite (Bnt) exhibited a high adsorption capacity for crystal violet (CV, a cationic dye), reaching 157.37 mg/g. Conversely, its affinity for methyl orange (MO, an anionic dye) was limited (20.14 mg/g). However, the synthesized bentonite-chitosan composite (Bnt-Cs) features protonated amine groups, which enhance electrostatic and hydrogen-bond interactions, increasing the adsorption of MO dye by 76.65%. The kinetic data revealed that MO adsorption followed the pseudo-first-order (PFO) model, whereas CV adsorption was better described by the pseudo-second-order (PSO) model. These two models are governed by distinct diffusion mechanisms. Moreover, the adsorption isotherms for both dyes aligned well with the Freundlich model. Additionally, the Density Functional Theory (DFT) calculations indicated that CV’s narrower HOMO–LUMO gap and higher molecular softness were consistent with its enhanced reactivity and stronger interaction with the adsorbent. Furthermore, the molecular dynamics (MD) simulations confirmed the spontaneous, physically driven nature of the adsorption process. The close agreement between computational predictions and experimental data provides robust validation for the proposed adsorption mechanisms, offering clear mechanistic insights into dye adsorption processes.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100919"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725029","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}

引用次数: 0

Radiation shielding study of tungsten impact on tellurite-bismuth based glasses 钨对碲铋基玻璃的辐射屏蔽研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-06-09 DOI: 10.1016/j.chphi.2025.100894

Kh.A. Bashar , M.F.N. Jaafar , Y. Mansur , S.O. Baki , M.A. Mahdi

{"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":"2025-12-01","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}

引用次数: 0

Multi-component NiO–Fe₂O₃–CuO anchored on MXene as supercapacitor electrode material 多组分NiO-Fe₂O₃-CuO锚定在MXene上作为超级电容器电极材料

IF 4.3

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-11-20 DOI: 10.1016/j.chphi.2025.100976

Sadegh Azizi, Mohammad Bagher Askari

{"title":"Multi-component NiO–Fe₂O₃–CuO anchored on MXene as supercapacitor electrode material","authors":"Sadegh Azizi, Mohammad Bagher Askari","doi":"10.1016/j.chphi.2025.100976","DOIUrl":"10.1016/j.chphi.2025.100976","url":null,"abstract":"<div><div>In this study, a novel ternary composite of NiO–Fe₂O₃–CuO was successfully synthesized and anchored on MXene (Ti₃C₂) nanosheets via a facile hydrothermal method, using nickel foam as the current collector. The resulting NiO–Fe₂O₃–CuO/MXene composite was thoroughly characterized by XRD, FESEM, and elemental mapping analyses, confirming the coexistence and homogeneous distribution of all constituent phases. Electrochemical evaluations in 2 M KOH electrolyte revealed that the NiO–Fe₂O₃–CuO/MXene electrode exhibits outstanding faradaic activity and enhanced charge storage, as evidenced by its large integrated CV area, pronounced redox peaks, and the highest specific capacitance of <strong>790 F g⁻¹ at 1 A g⁻¹</strong>. The composite also demonstrated remarkable rate capability, retaining <strong>74.6%</strong> of its capacitance at 4 A g⁻¹, as well as superior cycling stability (<strong>91.5% retention after 5000 cycles</strong>) compared to NiO–Fe₂O₃–CuO and MXene electrodes. This performance enhancement is attributed to the synergistic effects between the multi-metal oxides and the conductive MXene scaffold, which offers abundant electroactive sites, rapid ion/electron transport, and robust structural integrity. These findings suggest that the NiO–Fe₂O₃–CuO/MXene hybrid is a highly promising electrode material for next-generation high-performance supercapacitors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100976"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of bath temperature on physical properties of thin films CuO using the SILAR method: Photocatalytic properties and numerical investigation 浴液温度对CuO薄膜物理性质的影响——用SILAR方法：光催化性质和数值研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-06-14 DOI: 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

{"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":"2025-12-01","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}

引用次数: 0

Systematic optimization of alginate gelation parameters in the synthesis of oleaster-based magnetic granules for enhanced binary cationic dye removal 系统优化海藻酸盐胶凝工艺，合成增强二元阳离子染料去除的聚酯基磁性颗粒

IF 4.3

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-08-28 DOI: 10.1016/j.chphi.2025.100934

Masoomeh Chaharkam , Maryam Tahmasebpoor , Muge Sari Yilmaz

{"title":"Systematic optimization of alginate gelation parameters in the synthesis of oleaster-based magnetic granules for enhanced binary cationic dye removal","authors":"Masoomeh Chaharkam , Maryam Tahmasebpoor , Muge Sari Yilmaz","doi":"10.1016/j.chphi.2025.100934","DOIUrl":"10.1016/j.chphi.2025.100934","url":null,"abstract":"<div><div>In this study, activated carbon (AC) derived from oleaster seeds was modified with iron nanoparticles (Fe-AC) and granulated using sodium alginate (NaAlg) via the wet gelation method to develop efficient granular adsorbents. The effects of various parameters, such as mixture pH, type and concentration of the cross-linking solution, initial mass ratio of NaAlg to Fe-AC, drying method, and final granule size were investigated in terms of both the physical appearance of the granules and their performance in removing crystal violet (CV) and methylene blue (MB) dyes. The selected granules were prepared under optimal conditions: a pH of 7, an iron (III) chloride cross-linking solution with a concentration of 2 % w/v, an initial alginate to Fe-AC ratio of 1:4, air-drying, and an initial granule size of 1 mm. Analytical techniques including FTIR, SEM-EDX, and BET confirmed the successful incorporation of iron nanoparticles within the adsorbent framework and revealed a well-developed porous structure with a specific surface area of 47.306 m²/g. Under these optimal conditions, the highest removal efficiencies achieved were 96.29 % for CV and 94.26 % for MB, with maximum adsorption capacities of 14.2857 mg/g for CV (single system) and 9.7370 mg/g for the binary CV/MB system, according to the Langmuir isotherm. These results demonstrate that the synthesized Fe-AC/NaAlg granules combine high adsorption efficiency with ease of separation, mechanical stability, and reusability, making them a promising and scalable adsorbent for industrial wastewater treatment, particularly in textile and dyeing applications where removal of cationic dyes is critical.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100934"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922967","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}

引用次数: 0

In vitro pharmacological activities and phytochemical investigation of Cinnamomum walaiwarense Kosterm 肉桂体外药理活性及植物化学研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-06-22 DOI: 10.1016/j.chphi.2025.100905

M. Manojkumar , M. Mayilsamy

{"title":"In vitro pharmacological activities and phytochemical investigation of Cinnamomum walaiwarense Kosterm","authors":"M. Manojkumar , M. Mayilsamy","doi":"10.1016/j.chphi.2025.100905","DOIUrl":"10.1016/j.chphi.2025.100905","url":null,"abstract":"<div><div>Cinnamon trees are small evergreens with aromatic bark and leaves. The spice, consisting of the dried inner aromatic bark, brown in color and has a delicately fragrant aroma. The present study explores pharmacological properties of Lauraceae Family - <em>Cinnamomum walaiwarense</em>, a lesser-known and critically endangered species, is endemic to the biodiverse South-Western Ghats of India. The spices from the dried inner bark, is brown with a sweet, aromatic fragrance. Bark samples were sequentially extracted in organic solvents ethylacetate into five different concentrations. The resulting extracts were evaluated for presence of secondary metabolites through standard phytochemical assays. Saponins were identified as the most abundant phytoconstituents, along with other known compounds. To assess the therapeutic significance of secondary metabolites, the ethyl acetate extract further examined for anti-cancer, anti-inflammatory, antioxidant, and anti-diabetic properties through established in-vitro assays. The extract demonstrated promising bioactivity across the carried assays, suggesting a broad-spectrum pharmacological potential. These findings reveals valuable preliminary evidence supporting the medicinal significance of <em>C. walaiwarense</em>, while also underpinning the ecological determination of conserving this rare endemic species. This study supports further pure compound isolation and in-vivo validation, spotlighting the untapped therapeutic potential of the underexplored species</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100905"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144557332","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}

引用次数: 0

NiS-ZnS quantum dots as visible-light photocatalysts for enhanced dye degradation in sustainable wastewater treatment NiS-ZnS量子点作为可见光催化剂在废水可持续处理中增强染料降解

IF 3.8

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-07-12 DOI: 10.1016/j.chphi.2025.100912

Vigneshwaran Alagarsamy , Nachimuthu Venkatesh , S Ahamed Roshan , Sakthivel Pandurengan , Lalitha Gnanasekaran , Kanagasabai Viswanathan , Govindhasamy Murugadoss

{"title":"NiS-ZnS quantum dots as visible-light photocatalysts for enhanced dye degradation in sustainable wastewater treatment","authors":"Vigneshwaran Alagarsamy , Nachimuthu Venkatesh , S Ahamed Roshan , Sakthivel Pandurengan , Lalitha Gnanasekaran , Kanagasabai Viswanathan , Govindhasamy Murugadoss","doi":"10.1016/j.chphi.2025.100912","DOIUrl":"10.1016/j.chphi.2025.100912","url":null,"abstract":"<div><div>Nickel Sulfide–Zinc Sulfide Quantum Dots (NiS-ZnS QDs) have gained attention as efficient photocatalysts for breaking down organic dyes due to their adjustable optoelectronic characteristics and improved photocatalytic efficiency. In the present work, NiS, ZnS, and NiS-ZnS QDs were prepared using a chemical precipitation approach and thoroughly analysed through characterization techniques. The incorporation of Ni into the ZnS lattice was found to significantly modulate the band gap, facilitating improved visible light absorption. The photocatalytic performance of the synthesized NiS-ZnS QDs was evaluated through the degradation of Methylene Blue (MB) and Rose Bengal (RB) under visible-light irradiation. The results demonstrated a substantial enhancement in dye degradation efficiency compared to ZnS QDs and NiS, attributed to the suppression of electron-hole recombination, increased generation of reactive oxygen species (ROS), and improved charge carrier separation. Remarkably, the NiS-ZnS QDs achieved degradation efficiencies of 96.91 % for MB and 97.12 % for RB under visible light exposure, showcasing their superior photocatalytic activity. These findings highlight the potential of NiS-ZnS QDs as a highly efficient and economically viable photocatalyst for sustainable wastewater treatment applications. Furthermore, the efficient degradation of mixed dye solutions highlights the practical applicability of the photocatalyst, underscoring its potential for real-world wastewater treatment applications. Tuning the optical and electronic properties of these quantum dots via nickel doping offers promising opportunities for designing advanced photocatalytic materials aimed at environmental cleanup.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100912"},"PeriodicalIF":3.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144662621","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}

引用次数: 0

Green synthesis of ZnO/CuTiO2/PVDF nanocomposite using Solanum nigrum extract: photocatalytic and biological applications 利用龙葵提取物绿色合成ZnO/CuTiO2/PVDF纳米复合材料：光催化和生物应用

IF 4.3

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-08-07 DOI: 10.1016/j.chphi.2025.100928

Saravanabava J , Neelima S , Pradeep Kumar M , Lavanya Mandapati , Jayaraman Kamalakkannan , Shanmugam Vippamakula , Vignesh. R , Geetha Birudala , Vinod Kumar Nelson , Punna Rao Suryadevara , Selvankumar Thangaswamy

{"title":"Green synthesis of ZnO/CuTiO2/PVDF nanocomposite using Solanum nigrum extract: photocatalytic and biological applications","authors":"Saravanabava J , Neelima S , Pradeep Kumar M , Lavanya Mandapati , Jayaraman Kamalakkannan , Shanmugam Vippamakula , Vignesh. R , Geetha Birudala , Vinod Kumar Nelson , Punna Rao Suryadevara , Selvankumar Thangaswamy","doi":"10.1016/j.chphi.2025.100928","DOIUrl":"10.1016/j.chphi.2025.100928","url":null,"abstract":"<div><div>A <strong>ZnO/CuTiO<sub>2</sub>/PVDF nanocomposite</strong> was synthesized via green synthesis using plant extract <em>Solanum nigrum</em> and co-precipitation. This novel material overcomes the inherent hydrophobicity of PVDF (polyvinylidene fluoride) by incorporating <strong>ZnO/CuTiO<sub>2</sub> nanoparticles</strong> as resistive transduction layers, thereby facilitating its optical and photocatalytic activity. The ZnO<img>CuTiO<sub>2</sub>/PVDF nanocomposite were characterized by SEM, TEM, EDX, PL and UV-DRS. According to the TEM and EDAX results spherical morphology and elemental composition of the <strong>ZnO/CuTiO<sub>2</sub>/PVDF nanocomposite were confirmed. The band gap of the</strong> ZnO<img>CuTiO<sub>2</sub>/PVDF nanocomposite was determined to be 2.3 eV, which was comparatively lower than pure ZnO (3.2 eV) band gap. The photocatalytic activity of the samples is analyzed using degradation of Trypan Blue (TB) under sun light irradiation. Among the samples, <strong>ZnO/CuTiO<sub>2</sub>/PVDF nanocomposite</strong> exhibited 95 % degradation efficiency with 45 min over 61 % degradation efficiency of ZnO. Owing to low bandgap and lower charge-carrier recombination of composite the degradation efficiency was higher than ZnO. Additionally, the reused for up to multiple cycle after a negligible reduction in activity making it an important resource for industrial applications. Finally, the antibacterial activity of the samples is studied by disc diffusion method against <em>E.Coli</em> and <em>S. aureus</em> bacteria. Thus, ZnO/CuTiO<sub>2</sub>/PVDF nanocomposite with improved photocatalytic and antibacterial activity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100928"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144840947","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}

引用次数: 0

Electron–phonon coupling strength in hydrogen-bonded network crystals in the THz frequency range 氢键网络晶体在太赫兹频率范围内的电子-声子耦合强度

IF 4.3

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-11-19 DOI: 10.1016/j.chphi.2025.100977

Masae Takahashi

{"title":"Electron–phonon coupling strength in hydrogen-bonded network crystals in the THz frequency range","authors":"Masae Takahashi","doi":"10.1016/j.chphi.2025.100977","DOIUrl":"10.1016/j.chphi.2025.100977","url":null,"abstract":"<div><div>Advances in terahertz (THz) technology over the last few decades have enabled the precise determination of the coupling strength of electron–phonon interactions in crystals by analyzing temperature-dependent frequency shifts in the THz energy region. In this study, we estimate the electron–phonon coupling strength in the THz energy region for several hydrogen-bonded network materials using THz spectroscopy. This study reveals that the electron–phonon interaction strength is discrete and expressed as multiples of a common unit strength, regardless of the materials and vibrational transitions. The common unit strength is estimated to be approximately 5 × 10<sup>–3</sup> cm<sup>–1</sup> K<sup>–1</sup>, which is nearly equal to <em>k<sub>B</sub></em>/137, or <em>αk<sub>B</sub></em>, where <em>k<sub>B</sub></em> is the Boltzmann constant (0.695 cm<sup>–1</sup> K<sup>–1</sup>) and <em>α</em> is the dimensionless fine-structure constant. The fine-structure constant <em>α</em> (∼ 1/137) is a fundamental measure of coupling strength limited to the electromagnetic force, one of the four fundamental forces or interactions. The electromagnetic force works between the electric current generated by moving charged particles such as electrons and the electromagnetic field induced by spin, light, etc. This finding indicates that the coupling-constant (<em>α</em>) scheme is applicable to electron–phonon interactions in the THz energy region.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100977"},"PeriodicalIF":4.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145619883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Efficient modeling of dynamic properties in K3C60 using machine learning force fields 基于机器学习力场的K3C60动态特性高效建模

IF 4.3

Chemical Physics Impact Pub Date : 2025-12-01 Epub Date: 2025-09-01 DOI: 10.1016/j.chphi.2025.100931

Ran Mo , Zhishuo Huang , Liviu Ungur

引用次数: 0