Chemical Physics Impact最新文献

{"title":"Investigating interactions of alpha-hydroxy acids with sodium benzoate for advanced formulation and translational applications: An ultrasonic approach","authors":"Ashpinder Kaur Gill ,&nbsp;Nabaparna Chakraborty ,&nbsp;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}

{"title":"Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study","authors":"Souraya Goumri-Said ,&nbsp;Rachida Rahmani ,&nbsp;Abdelkader Chouaih ,&nbsp;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}

{"title":"Sorption isotherms and kinetics of Crystal Violet dye uptake from aqueous solution by using polyaniline nanocomposite as adsorbent","authors":"Piyush Gupta ,&nbsp;Amrita Kaushik ,&nbsp;Garima Nagpal ,&nbsp;Markus Diantoro ,&nbsp;Firdaus Mohamad Hamzah ,&nbsp;Faisal Islam Chowdhury ,&nbsp;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}

{"title":"Unraveling the genetic landscape of high-risk retinoblastoma through transcriptome profiling","authors":"Mukesh Kumar ,&nbsp;Vikas Shrivastava ,&nbsp;Isha Goel ,&nbsp;Manoj Phalak ,&nbsp;Sanjay kumar Mishra ,&nbsp;Pramod Kumar Sharma ,&nbsp;Amit Katiyar ,&nbsp;Tej P. Singh ,&nbsp;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}

{"title":"Shannon entropy and energy of H-atom confined in fullerene cage: Effect of External electric field","authors":"Brijender Dahiya ,&nbsp;Bhavna Vidhani ,&nbsp;Norberto Aquino ,&nbsp;Vinod Prasad","doi":"10.1016/j.chphi.2025.100826","DOIUrl":"10.1016/j.chphi.2025.100826","url":null,"abstract":"<div><div>This study examines the energy and entropic properties of a hydrogen atom confined within a fullerene cage, using two potential models: the Square Well (SW) and Gaussian Potential (GP). The fullerene cage sizes considered correspond to C@36 (<span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>36</mn></mrow></msub></math></span>) and C@60 (<span><math><msub><mrow><mi>C</mi></mrow><mrow><mn>60</mn></mrow></msub></math></span>). Key factors influencing the energy levels and total Shannon entropy include the radius of the fullerene cage, the strength of the confining potential, and the shell width of the cage. Additionally, the impact of an external electric field on these properties is analysed in detail. Notably, the electric field introduces avoided crossings in various states, which were previously observed only in s-states due to variations in the confining potential strength. This study underscores the complex interplay between the confining potential strength, cage width, and perturbations induced by the electric field.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100826"},"PeriodicalIF":3.8,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178494","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}

{"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 ,&nbsp;Nuur Syahidah Sabran ,&nbsp;Bo Zhang ,&nbsp;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}

{"title":"Optical absorption on exciton states in nanosystems with germanium quantum dots","authors":"Serhii I. Pokutnii","doi":"10.1016/j.chphi.2025.100839","DOIUrl":"10.1016/j.chphi.2025.100839","url":null,"abstract":"<div><div>A theory of optical absorption on surface exciton states with spatially separated electrons and holes has been developed (the hole moves in a germanium quantum dot, and the electron is localized at the spherical interface of the silicon quantum dot matrix). A gigantic increase in polarizabilities (by five orders of magnitude) and absorption cross- sections (by eleven orders of magnitude) due to optical interband transitions between these exciton states has been theoretically predicted. This opens up the possibility of applied nanosystems as new highly absorbing nanomaterials in the infrared range.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100839"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177867","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}

{"title":"Effect of precursor molarities on structural correlation with optoelectronic property of Zn2SnO4 nanostructured thin films","authors":"Isha Arora ,&nbsp;Praveen Kumar Sharma ,&nbsp;Harkawal Singh ,&nbsp;Vanasundaram Natarajan","doi":"10.1016/j.chphi.2025.100836","DOIUrl":"10.1016/j.chphi.2025.100836","url":null,"abstract":"<div><div>Zinc stannate, Zn₂SnO₄ (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 10⁻³ Ω-cm and a carrier concentration of ∼10¹⁹ cm⁻³. The Zn₂SnO₄ sample with 0.2 M exhibited maximal mobility of 151 cm⁻³ along with minimal carrier concentration of 10¹⁸ cm⁻³. 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}

{"title":"Evolution of local heterogeneity towards flat free energy landscape: Optimization of piezoelectric response in PNN-PZ-PT at morphotropic phase boundary","authors":"Shubham Modgil ,&nbsp;Varun Kamboj ,&nbsp;Mukul Kumar ,&nbsp;Arun Kumar Singh ,&nbsp;Shobhna Dhiman ,&nbsp;Gyaneshwar Sharma ,&nbsp;OP Thakur ,&nbsp;Sanjeev Kumar","doi":"10.1016/j.chphi.2025.100840","DOIUrl":"10.1016/j.chphi.2025.100840","url":null,"abstract":"<div><div>A precisely specified compositional landscape of two distinct ferroelectric systems – morphotropic phase boundary (MPB) – possesses ultrahigh piezoelectricity, where generically a flat energy profile is favoured under thermodynamic consideration. A more exotic and technologically appealing phase is unlocked when ternary-based morphotropic phase boundary compositions are formulated via revisiting the thermal and compositional stability. Local structure heterogeneity is another generic route towards optimization of the piezoelectric performance via rare earth doping, as rare-earth doping introduces the local structural distortions. To enhance piezoelectric response, we adopt rare earth Sm³⁺ doping into ternary based morphotropic phase boundary 0.55Pb(Ni_1/3Nb_2/3)O₃–0.135PbZrO₃–0.315PbTiO₃ samples. The effect of Sm³⁺doping on the structure, microstructure, dielectric, ferroelectric and piezoelectric properties of 0.55Pb(Ni_1/3Nb_2/3)O₃–0.135PbZrO₃–0.315PbTiO₃ were investigated. Dielectric spectroscopy and order parameter analysis collectively reveal that the free energy landscape of morphotropic phase boundary is further softened via local structural heterogeneity, enabled via rare earth doping. As a result of free energy flattening, dielectric and piezoelectric responses of Sm³⁺ doped system are significantly enhanced. Piezoelectric coefficient increases from 545pC/N (<em>x</em> = 0%) to 810pC/N (<em>x</em> = 1%) with Sm³⁺ doping. Observed results suggest that the piezoelectric and ferroic performances of morphotropic phase boundary based 0.55Pb(Ni_1/3Nb_2/3)O₃–0.135PbZrO₃–0.315PbTiO₃ can further be improved by hetero-structural tuning via optimized rare earth doping.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100840"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143178493","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}

{"title":"Improving photovoltaic performance through doped graphene heterostructure modules","authors":"Mansi Rana,&nbsp;Preetika Sharma","doi":"10.1016/j.chphi.2025.100841","DOIUrl":"10.1016/j.chphi.2025.100841","url":null,"abstract":"<div><div>To improve the efficiency of conventional silicon photovoltaic (PV) cells, silicon is being replaced by graphene material which not only reduces the reflectance of solar energy but also supports full spectrum solar coverage. In this design, both n-type and p-type silicon layers in the PV cell are replaced by doped graphene layers. Nitrogen (N) doped graphene in n-type layer and boron (B) doped graphene in p-type layer are incorporated as n-type and p-type layer in PV cell. N-type materials enhance the conductivity of a semiconductor by increasing the number of available electrons while p-type materials increase conductivity by increasing the number of holes present in the semiconductor. This structure is then studied for its electronic properties such as band structure (BS), density of states (DOS), projected density of states (PDOS) and geometrical stability using density functional theory (DFT) implemented in Quantum ATK (Synopsis) (P-2019.03-SP). Additionally, its potential for high power conversion efficiency (ŋ), fill factor (FF), and maximum power output (P_max) is evaluated using the one-diode model in MATLAB. The results obtained are varied for changes in temperature (T) and solar irradiance (G). For instance, at <em>T</em> = 25 °C and G = 1000 W/m², conventional silicon PV cells achieve a maximum power output (P_max) of 233.8066 W, fill factor (FF) of 76.04 %, and η of 19.21 %. In contrast with graphene based PV cell, a P_max of 258.9621 W, FF of 84.62 % and η of 21.29 % are obtained. It can be concluded that graphene in layers of a PV cell can act as an ideal energy conversion system to promote various optoelectronic devices such as light-emitting diodes and photodetectors.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"10 ","pages":"Article 100841"},"PeriodicalIF":3.8,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143177865","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}