Chemical Physics Impact最新文献_第8页

Unveiling the multifunctionality of iron oxide nanoparticle: A synergistic experimental and computational investigation 揭示氧化铁纳米颗粒的多功能性：一个协同的实验和计算研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-02-01 DOI: 10.1016/j.chphi.2025.100845

Shiva Sharma , Sudheesh K. Shukla , Krishna K. Govender , Penny P. Govender

{"title":"Unveiling the multifunctionality of iron oxide nanoparticle: A synergistic experimental and computational investigation","authors":"Shiva Sharma , Sudheesh K. Shukla , Krishna K. Govender , Penny P. Govender","doi":"10.1016/j.chphi.2025.100845","DOIUrl":"10.1016/j.chphi.2025.100845","url":null,"abstract":"<div><div>Iron oxide nanoparticles (IONPs) are known for their multifunctionality in diverse biomedical, environmental, and catalytic areas, controlled by their size, shape, phase, and surface properties. Thermal decomposition, sol-gel, co-precipitation, hydrothermal techniques, and green synthesis are the different ways to synthesize IONPs. These techniques offer control over size, morphology, and phase, which influences the intrinsic properties of the IONPs. Surface functionalization with ligands or polymers played another important role in improving the physicochemical properties, environmental application, and biological interactions of IONPs. Experimental and computational approaches can be used to evaluate these characteristics and perform controlled reactions. In this review, we attempt to compile the recent studies on computational methods used to evaluate the intrinsic properties concerning shape, size, structure, and phases, optimized synthesis, functionality of IONPs for drug delivery, biomedical imaging, dye degradation, and water remediation. Integrating advanced computational tools with experimental methods promises new opportunities for designing multifunctional IONPs for specific industrial, medical, and environmental applications. This study highlights how synthesis methods like thermal decomposition, sol-gel, and hydrothermal techniques enable control over IONP size, morphology, and phase. Surface functionalization enhances stability, biocompatibility, and functionality. Computational tools like DFT provide insights into material properties, enabling optimized design for drug delivery, imaging, dye degradation, and water remediation applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100845"},"PeriodicalIF":3.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Spectroscopic investigation of the ultrasound impacts on the molecular structures of blood proteins 超声对血液蛋白分子结构影响的光谱研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-31 DOI: 10.1016/j.chphi.2025.100844

Aysh Y. Madkhli , Waad A. Al-Otaibi , Sahar M. AlMotwaa , Amal Mohsen Alghamdi , Norah T.S. Albogamy , Manal A. Babaker , Eida M. Alshammari , Mohammed J. Al Nahari , Abdu Saeed

{"title":"Spectroscopic investigation of the ultrasound impacts on the molecular structures of blood proteins","authors":"Aysh Y. Madkhli , Waad A. Al-Otaibi , Sahar M. AlMotwaa , Amal Mohsen Alghamdi , Norah T.S. Albogamy , Manal A. Babaker , Eida M. Alshammari , Mohammed J. Al Nahari , Abdu Saeed","doi":"10.1016/j.chphi.2025.100844","DOIUrl":"10.1016/j.chphi.2025.100844","url":null,"abstract":"<div><div>Low-frequency ultrasound waves (LFUWs) are applied in various medical treatments, but their effects on blood proteins’ molecular structure are not well understood. This study explores how LFUWs alter blood protein structures, utilizing ultraviolet-visible (UV–vis), Raman, and Fourier transform infrared (FTIR) spectroscopies. Blood samples from five volunteers were subjected to LFUWs for periods of 0, 5, 10, 15, and 20 min. Multivariate analyses, including hierarchical cluster analysis (HCA) and principal components analysis (PCA), were performed to distinguish between the spectroscopic data of control samples and those exposed to LFUWs. Results from UV–vis spectroscopy indicated hemolysis and changes in hemoglobin (Hb) and amino acids after more than 10 min of LFUW exposure. Raman spectroscopy showed a negative correlation between LFUW exposure time and intensity ratio, hinting at Hb deoxygenation and structural changes. FTIR spectroscopy revealed an increase in α-helices and a decrease in random coils, β-sheets, and turns in samples exposed to 10 min or more of sonication. These findings suggest that LFUW exposure could cause blood protein denaturation, likely through localized hyperthermia induced by ultrasound waves. This study highlights the potential of LFUWs to induce protein denaturation and demonstrates the effectiveness of UV–vis, Raman, and FTIR spectroscopy in investigating the impacts of ultrasound on biomolecular structures.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100844"},"PeriodicalIF":3.8,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigating interactions of alpha-hydroxy acids with sodium benzoate for advanced formulation and translational applications: An ultrasonic approach 研究α -羟基酸与苯甲酸钠在高级配方和转化应用中的相互作用：超声方法

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-30 DOI: 10.1016/j.chphi.2025.100843

Ashpinder Kaur Gill , Nabaparna Chakraborty , K.C. Juglan

{"title":"Investigating interactions of alpha-hydroxy acids with sodium benzoate for advanced formulation and translational applications: An ultrasonic approach","authors":"Ashpinder Kaur Gill , Nabaparna Chakraborty , K.C. Juglan","doi":"10.1016/j.chphi.2025.100843","DOIUrl":"10.1016/j.chphi.2025.100843","url":null,"abstract":"<div><div>This study investigated the density and sound speed of ternary liquid systems (sodium benzoate + water +lactic acid/malic acid), using Anton Paar 5000 M at varying temperatures. Numerous volumetric and acoustical properties, including apparent molar volume, apparent specific volume, partial molar volume, transfer properties, apparent and partial molar isentropic compression, and thermal expansion coefficient were attained with the densities and sound speeds data. To provide a more comprehensive explanation for the findings, the co-sphere overlap concept examines the numerous interactions inside the liquid systems. The interactions between solutes and solvents in the ternary mixtures were characterized by calculating interaction coefficients. Ultrasonic techniques provide an innovative approach to studying the physico-chemical properties of liquids, offering insights into molecular interactions and structural behavior. By utilizing the molecular behavior of these widely used food and pharmaceutical additives, this research translates fundamental insights into practical innovations, creating new possibilities for advanced materials in healthcare and environmental sustainability, particularly in optimizing formulation stability, enhancing preservation efficiency, and improving product efficacy.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100843"},"PeriodicalIF":3.8,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143212326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study 有机光伏的DCV5T-Me探测：DFT和NEGF的综合研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-29 DOI: 10.1016/j.chphi.2025.100842

Souraya Goumri-Said , Rachida Rahmani , Abdelkader Chouaih , Mohammed Benali Kanoun

{"title":"Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study","authors":"Souraya Goumri-Said , Rachida Rahmani , Abdelkader Chouaih , Mohammed Benali Kanoun","doi":"10.1016/j.chphi.2025.100842","DOIUrl":"10.1016/j.chphi.2025.100842","url":null,"abstract":"<div><div>This study presents a detailed computational analysis of the DCV5T-Me molecule to evaluate its potential for organic photovoltaic (OPV) applications. The optimized geometry demonstrates a stable donor-acceptor structure with well-aligned molecular orbitals conducive to charge transfer. Electronic structure calculations reveal a HOMO-LUMO energy gap of ∼1.89 eV, aligning with strong absorption in the visible and near-infrared regions, with a maximum absorption wavelength around 650 nm. Time-dependent density functional theory (TD-DFT) confirms significant intramolecular charge transfer excitations, characterized by high oscillator strengths and transition dipole moments. Transport property analysis highlights robust molecule-electrode coupling, facilitating efficient charge injection and tunneling through low-energy barrier flow. Molecular device simulations show high current densities under applied bias, indicating efficient charge transport through the molecular junction. These results suggest that DCV5T-Me possesses the structural and electronic attributes necessary for high-power conversion efficiency, making it a competitive candidate for next-generation non-fullerene OPV devices.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100842"},"PeriodicalIF":3.8,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143212651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Sorption isotherms and kinetics of Crystal Violet dye uptake from aqueous solution by using polyaniline nanocomposite as adsorbent 聚苯胺纳米复合材料吸附结晶紫染料的等温线及动力学研究

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-28 DOI: 10.1016/j.chphi.2025.100834

Piyush Gupta , Amrita Kaushik , Garima Nagpal , Markus Diantoro , Firdaus Mohamad Hamzah , Faisal Islam Chowdhury , Pramod K. Singh

{"title":"Sorption isotherms and kinetics of Crystal Violet dye uptake from aqueous solution by using polyaniline nanocomposite as adsorbent","authors":"Piyush Gupta , Amrita Kaushik , Garima Nagpal , Markus Diantoro , Firdaus Mohamad Hamzah , Faisal Islam Chowdhury , Pramod K. Singh","doi":"10.1016/j.chphi.2025.100834","DOIUrl":"10.1016/j.chphi.2025.100834","url":null,"abstract":"<div><div>The ZnFe₂O₄-PANI nanocomposite has been developed as an adsorbent for the removal of Crystal Violet (CV) dye from aqueous solutions in the present study. The structural and functional characteristics of this material were systematically evaluated through various characterization techniques such as BET, FTIR and XRD. Fourier-transform infrared spectroscopy (FTIR) revealed significant vibrational bands associated with key functional groups that facilitate dye adsorption and confirmed the successful synthesis of the zinc-ferrite polyaniline nanocomposite, as evidenced by shifts in the peaks corresponding to ZnFe₂O₄ and PANi. The adsorption efficiency demonstrated a pH-dependent behaviour, increasing from 42 % at pH 3.0 to 88 % at pH 9.0, while a decline was observed above pH 9, attributed to electrostatic repulsion effects. The adsorption kinetics were effectively described by the pseudo-second-order model, with a maximum removal efficiency of 89 % achieved after a contact period of 60 mins. The analysis of the adsorption isotherm corroborated the applicability of the Langmuir model, indicative of a monolayer adsorption mechanism. Under optimal conditions (pH 9, 0.5 g of adsorbent in 50 ml of solution, and a 60-minute contact time), the ZnFe₂O₄-PANi nanocomposite exhibited endothermic and spontaneous adsorption characteristics. These findings suggest that this material possesses a high capacity and strong affinity for CV, thereby positioning it as a viable adsorbent for dye removal.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100834"},"PeriodicalIF":3.8,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143179923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unraveling the genetic landscape of high-risk retinoblastoma through transcriptome profiling 通过转录组分析揭示高风险视网膜母细胞瘤的遗传景观

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-27 DOI: 10.1016/j.chphi.2025.100835

Mukesh Kumar , Vikas Shrivastava , Isha Goel , Manoj Phalak , Sanjay kumar Mishra , Pramod Kumar Sharma , Amit Katiyar , Tej P. Singh , Punit Kaur

{"title":"Unraveling the genetic landscape of high-risk retinoblastoma through transcriptome profiling","authors":"Mukesh Kumar , Vikas Shrivastava , Isha Goel , Manoj Phalak , Sanjay kumar Mishra , Pramod Kumar Sharma , Amit Katiyar , Tej P. Singh , Punit Kaur","doi":"10.1016/j.chphi.2025.100835","DOIUrl":"10.1016/j.chphi.2025.100835","url":null,"abstract":"<div><div>Retinoblastoma (RB), a rare and aggressive pediatric cancer, presents severe challenges in treatment due to its genetic complexity. It's crucial to develop tailored therapies for high-risk RB cases. We conducted transcriptome profiling to investigate gene expression patterns and identify genetic factors associated with high-risk RB. Molecular modeling-based drug discovery was subsequently used to identify novel compounds targeting high-risk retinoblastoma genetic factors. In our research, we identified dysregulated genes, prioritizing polo-like kinase 1 (PLK1) for drug targeting. Further investigation of the PLK1 gene revealed its relationships with microRNAs (miRNAs), transcription factors (TFs), and protein kinases, implying its role in RB. Differentially expressed PLK1 correlates with dysregulated cell cycle, suggesting its involvement in RB progression. Molecular docking, simulations, and thermodynamic free energy calculations assessed the potential of small drug-like molecules, leading to the identification of two potent PLK1 inhibitors, compounds 1950 and 2760. These inhibitors hold promise for inhibiting the growth of RB cells. Our findings underscore PLK1 as a promising therapeutic target, highlighting computational approaches' efficacy in RB research.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100835"},"PeriodicalIF":3.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Shannon entropy and energy of H-atom confined in fullerene cage: Effect of External electric field 富勒笼中氢原子的香农熵和能：外加电场的影响

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-24 DOI: 10.1016/j.chphi.2025.100826

Brijender Dahiya , Bhavna Vidhani , Norberto Aquino , Vinod Prasad

引用次数: 0

Enhanced energy storage in electric double-layer capacitors using boron-doped graphene and upcycled carbon quantum dots derived from spent coffee grounds as electrode materials 利用硼掺杂石墨烯和从废咖啡渣中提取的升级再生碳量子点作为电极材料，增强双电层电容器的能量存储

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-23 DOI: 10.1016/j.chphi.2025.100838

Grishika Arora , Nuur Syahidah Sabran , Bo Zhang , H.K. Jun

{"title":"Enhanced energy storage in electric double-layer capacitors using boron-doped graphene and upcycled carbon quantum dots derived from spent coffee grounds as electrode materials","authors":"Grishika Arora , Nuur Syahidah Sabran , Bo Zhang , H.K. Jun","doi":"10.1016/j.chphi.2025.100838","DOIUrl":"10.1016/j.chphi.2025.100838","url":null,"abstract":"<div><div>In the pursuit of high-efficiency and sustainable energy storage solutions, we investigate a novel electrode material: boron-doped graphene (BG) combined with carbon quantum dots (CQDs) derived from upcycled, medium-roasted local <em>Liberica</em> spent coffee grounds. Boron doping of graphene is effective in imparting p-type characteristics that significantly enhance electrical conductivity and create abundant active sites for ion adsorption. This modification establishes graphene as an ideal complement to CQDs, whose integration further increases surface area and improves electron mobility. The resulting BG-CQDs composite exhibited strong synergistic properties, yielding good electrochemical properties in electric double-layer capacitors (EDLCs), as demonstrated by cyclic voltammetry and galvanostatic charge-discharge tests. At a scan rate of 5 mV/s, the BG-CQD EDLC device achieved a specific capacitance of 43.5 F/g, higher than the 3.61 F/g observed in EDLC with electrode material consists of boron-doped graphene alone. Under constant current density, the BG-CQD EDLC attained a specific capacitance of 150 F/g, an energy density of 5.2 Wh/kg, and a power density of 156.8 W/kg, showcasing the impact of boron doping on charge storage capabilities through enhanced conductivity and ion adsorption. This study underscores the pivotal role of boron-doped graphene in enhancing CQDs performance, presenting a promising composite for next-generation supercapacitors in sustainable energy storage applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100838"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optical absorption on exciton states in nanosystems with germanium quantum dots 锗量子点纳米系统中激子态的光吸收

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-23 DOI: 10.1016/j.chphi.2025.100839

Serhii I. Pokutnii

引用次数: 0

Effect of precursor molarities on structural correlation with optoelectronic property of Zn2SnO4 nanostructured thin films 前驱体摩尔浓度对Zn2SnO4纳米薄膜结构相关性与光电性能的影响

IF 3.8

Chemical Physics Impact Pub Date : 2025-01-23 DOI: 10.1016/j.chphi.2025.100836

Isha Arora , Praveen Kumar Sharma , Harkawal Singh , Vanasundaram Natarajan

{"title":"Effect of precursor molarities on structural correlation with optoelectronic property of Zn2SnO4 nanostructured thin films","authors":"Isha Arora , Praveen Kumar Sharma , Harkawal Singh , Vanasundaram Natarajan","doi":"10.1016/j.chphi.2025.100836","DOIUrl":"10.1016/j.chphi.2025.100836","url":null,"abstract":"<div><div>Zinc stannate, Zn<sub>2</sub>SnO<sub>4</sub> (ZTO) has been recognized as the potential transparent conducting oxide (TCO) having reliable optoelectronic properties to be used in device applications like photovoltaic and display devices. In this study, the role of precursor solution molarity on structure and optoelectronic characteristics of the synthesized ZTO films is reported. XRD results reveal polycrystalline structure of the samples featuring two dominant peaks corresponding to (311) and (222) planes of fcc inverse spinel structure. FESEM analysis shows variation in the microstructure of the films with solution molarity. The grain size has wide variations with a majority of large sized grains for highly precursor molarity. Raman spectroscopy observes the characteristic peaks of the cubic inverse spinel structure of ZTO and variation of their intensities with the precursor concentration. The samples with 0.1 M and 0.2 M are found to be highly transparent (∼80 %) with deterioration in transparency on either side. All the samples exhibit dual band gaps on account of the having the inverse spinel structure. The variation in solution molarity gave TCO films with electrical resistivity in the range of 10<sup>−3</sup> Ω-cm and a carrier concentration of ∼10<sup>19</sup> cm<sup>−3</sup>. The Zn<sub>2</sub>SnO<sub>4</sub> sample with 0.2 M exhibited maximal mobility of 151 cm<sup>−3</sup> along with minimal carrier concentration of 10<sup>18</sup> cm<sup>−3</sup>. This work provides the optimized molarities and parameters that can be utilized in developing the future transparent conductors for the electronics application.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100836"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0