Chemical Physics Impact最新文献_第4页

Fabrication of highly sensitive room temperature operated NO2 gas sensor using back gated 2D-MoS2 FETs

IF 3.8

Chemical Physics Impact Pub Date : 2025-02-08 DOI: 10.1016/j.chphi.2025.100847

Sujit Kumar , Anjali Sharma , Ajay K. Sao , Jatinder Pal Singh , Arijit Chowdhuri , Monika Tomar

{"title":"Fabrication of highly sensitive room temperature operated NO2 gas sensor using back gated 2D-MoS2 FETs","authors":"Sujit Kumar , Anjali Sharma , Ajay K. Sao , Jatinder Pal Singh , Arijit Chowdhuri , Monika Tomar","doi":"10.1016/j.chphi.2025.100847","DOIUrl":"10.1016/j.chphi.2025.100847","url":null,"abstract":"<div><div>Atomically thin layered semiconductors such as Molybdenum Sulphide (MoS<sub>2</sub>) have emerged as potential candidate for trace level detection of chemicals owing to their innate very high surface to volume ratio. Present work focuses on the fabrication of room temperature operated Nitrogen dioxide (NO<sub>2</sub>) gas sensor exploiting MoS<sub>2</sub> as gas sensing matrix. Three different sensor structures, (i) Au/Cr/single layer MoS<sub>2</sub>/Si<sub>3</sub>N<sub>4</sub>/Si, (ii) Au/Cr/four-layer MoS<sub>2</sub>/Si<sub>3</sub>N<sub>4</sub>/Si, and (iii) Au/Cr/ten-layer MoS<sub>2</sub>/Si<sub>3</sub>N<sub>4</sub>/Si were fabricated and gas sensing measurements were carried out for different NO<sub>2</sub> gas concentrations (1 ppm to 500 ppm). Effect of NO<sub>2</sub> gas adsorption on MoS<sub>2</sub> surface was explained using realignment of energy band diagram. Sensing response (%) for Au/Cr/four-layer MoS<sub>2</sub>/Si<sub>3</sub>N<sub>4</sub>/Si structure was found to be maximum as compared to the case of single layer and ten-layer structure and corresponding sensing mechanism has been investigated in detail. Response and recovery time of fabricated Au/Cr/four-layer MoS<sub>2</sub>/Si<sub>3</sub>N<sub>4</sub>/Si sensor were found to be 24 s and 41 s respectively, and cross selectivity measurements were performed and sensor was found to be highly selective towards NO<sub>2</sub> gas. Present work pave the way to realize the potential of MoS<sub>2</sub> based back gated Field Effect Transistors (FETs) for fabricating highly efficient NO<sub>2</sub> gas sensors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100847"},"PeriodicalIF":3.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464324","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

Luminescence enhancement of Y2O3:Er3+ and Y2O3:Yb3+/Er3+ sub-microcrystals by Zr4+ ions Co-doping

IF 3.8

Chemical Physics Impact Pub Date : 2025-02-07 DOI: 10.1016/j.chphi.2025.100846

Zixuan Jiang , Bing Liu , Zehua Zhang , Lili Wang , Zhixu Jia , Dan Zhao

{"title":"Luminescence enhancement of Y2O3:Er3+ and Y2O3:Yb3+/Er3+ sub-microcrystals by Zr4+ ions Co-doping","authors":"Zixuan Jiang , Bing Liu , Zehua Zhang , Lili Wang , Zhixu Jia , Dan Zhao","doi":"10.1016/j.chphi.2025.100846","DOIUrl":"10.1016/j.chphi.2025.100846","url":null,"abstract":"<div><div>The co-doping effect of Zr<sup>4+</sup> ions on upconversion (UC) luminescent properties in visible region of Y<sub>2</sub>O<sub>3</sub>: Er<sup>3+</sup> and Y<sub>2</sub>O<sub>3</sub>: Er<sup>3+</sup>, Yb<sup>3+</sup> sub-microcrystals prepared by urea precipitation method has been investigated under 980 nm excitation. Compared with the original Y<sub>2</sub>O<sub>3</sub>: Er<sup>3+</sup> and Y<sub>2</sub>O<sub>3</sub>: Er<sup>3+</sup>, Yb<sup>3+</sup> sub-microcrystals, the UC luminescence of sub-microcrystals with similar size was enhanced after Zr<sup>4+</sup> ions co-doping. The UC luminescent properties have been discussed in detail via luminescence spectra, decay curve analysis and a suitable energy level diagram. The enhancement mechanism of UC luminescence in the two series of Zr<sup>4+</sup> ions doped sub-microcrystals was attributed to the complex crystal field around Er<sup>3+</sup> ions caused by Zr<sup>4+</sup> ions co-doping. After Zr<sup>4+</sup> ions substituted Y<sup>3+</sup>ions and entered the crystal lattice, the charge mismatch and lattice distortion made the crystal field more complex. This research contributes to the understanding of UC luminescent properties of lanthanide (Ln<sup>3+</sup>) ions doped UC materials and their technological applications in fields such as bioimaging, drug delivery, and optical temperature sensors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100846"},"PeriodicalIF":3.8,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143378989","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

Unveiling the multifunctionality of iron oxide nanoparticle: A synergistic experimental and computational investigation

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

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

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

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

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

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

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

Optical absorption on exciton states in nanosystems with germanium quantum dots

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