Chemical Physics Impact最新文献

{"title":"Structural, optical, and magnetic tuning in Fe–Li/Cu multilayer thin films via controlled electrodeposition","authors":"R. Rajalakshmi ,&nbsp;P. Sathishkumar ,&nbsp;T. Sivasakthirani ,&nbsp;V. Balasubramanian ,&nbsp;A. Mohamed Musthafa ,&nbsp;R. Suman ,&nbsp;B. Shunmugapriya","doi":"10.1016/j.chphi.2026.101007","DOIUrl":"10.1016/j.chphi.2026.101007","url":null,"abstract":"<div><div>This study presents the fabrication and in-depth analysis of Fe–Li multilayer thin films electrodeposited on Cu substrates, emphasizing the effect of varying Li concentrations (0.1–0.5 M) on their structural, optical, and magnetic characteristics. The multilayers were produced using a sequential electrodeposition process followed by thermal annealing at 300 °C. X-ray diffraction (XRD) analysis confirmed the development of a cubic polycrystalline phase, with crystallinity improving as Li concentration increased. UV–Vis spectroscopy exhibited strong absorption within the visible region and a tunable optical band gap (1.02–1.21 eV), resulting from morphological alterations induced by Li incorporation. Scanning electron microscopy (SEM) images revealed compact, nanograined surfaces with uniform coverage across the substrate. Vibrating sample magnetometry (VSM) measurements indicated a significant dependence of magnetic behaviour on Li concentration: films with 0.1–0.3 M Li displayed ferromagnetic ordering with progressive enhancement in saturation magnetization, whereas the 0.4 M film showed magnetic suppression due to structural disorder. Interestingly, at 0.5 M Li, the films exhibited a sharp recovery in magnetization and a high squareness ratio, implying the onset of superparamagnetic-like behavior. Overall, the results demonstrate that Li incorporation effectively tunes the magneto-optical characteristics of Fe–Li/Cu multilayers, making them strong contenders for use in spintronic devices, magnetic sensors, and thin-film energy systems.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101007"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973367","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}

{"title":"Nanoparticle-assisted surfactant formulation for high salinity and temperature conditions: Integrated laboratory evaluation of interfacial properties and wettability modification in carbonates","authors":"Ararat Rahimy ,&nbsp;Ramyar Suramairy ,&nbsp;Dana A. Hasan ,&nbsp;Amanj W. Khalid","doi":"10.1016/j.chphi.2026.101019","DOIUrl":"10.1016/j.chphi.2026.101019","url":null,"abstract":"<div><div>Adsorption and low resistance to high temperature and formation water salinity are among the challenges in applying surfactant-enhanced oil recovery. However, when combined with nanoparticles, surfactants can exhibit improved thermal stability, reduced adsorption onto rock surfaces, and enhanced performance in high-salinity environments. This study goes beyond conventional testing by systematically optimizing a nanoparticle-assisted surfactant solution tailored to the specific high-salinity and high-temperature conditions of the Pilaspi Formation to develop a region-specific EOR solution. It uses crude oil and formation water from the Kurdistan Region of Iraq. A series of experimental tests, including surfactant stability, interfacial tension (IFT), contact angle, spontaneous imbibition and coreflooding were performed at 1800 psia and 80 °C. The IFT, stability and zeta potential results identified that the 0.5 wt% SiO₂/1.5CMC<img>CTAB formulation was the optimum for IFT reduction and stability, exhibiting a zeta potential of -28 mV. Additionally, it reduced the IFT further by 83% compared to a 67% reduction achieved by the surfactant alone. However, a 1 wt% SiO₂/1.5CMC<img>CTAB formulation is required to achieve the highest wettability alteration by reducing the contact angles from 170° to 41° Furthermore, spontaneous imbibition tests demonstrated an oil recovery increase from 30.30% using formation water to 74.60% with 1 wt% SiO₂/1.5CMC<img>CTAB surfactant. Lastly, the coreflooding test showed oil recovery improvements from 39.02% with formation water to 54.27% using 1 wt.% SiO₂/1.5CMC<img>CTAB surfactant. These findings highlight that the powerful synergistic effect of nanoparticle–surfactant formulation is contingent upon formulation optimization, which remains a critical step to ensure maximum and consistent performance.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101019"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170411","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}

{"title":"Acid-activated clay-polyphenols hybrids from pomegranate peel waste: Towards multifunctional optical and antioxidant materials","authors":"Houda Saad ,&nbsp;Thouraya Turki ,&nbsp;Mohamed Mezni ,&nbsp;Sabrine Sellimi ,&nbsp;Ahlem Garbout ,&nbsp;Ezzeddine Srasra","doi":"10.1016/j.chphi.2026.101000","DOIUrl":"10.1016/j.chphi.2026.101000","url":null,"abstract":"<div><div>A novel multifunctional hybrid material was developed here, in the context of circular economy, by immobilizing polyphenols recovered from pomegranate peels waste onto acid-activated clay. Smectite clay was activated with sulfuric acid (3 N) for 1 h and 4 h. Characterization techniques including, Fourier Transform Infrared (FTIR), X-Ray diffraction (XRD), X-Ray fluorescence (XRF), Magic Angle Spinning Nuclear Magnetic Resonance (MAS-NMR) and Scanning Electron Microscopy (SEM)) confirmed the changes induced by acid activation.</div><div>The main parameters, affecting the adsorption process of polyphenols on acid-activated clays were examined. Maximum adsorption (56.81 mg/g) was noted for the clay activated for 1 h, at pH 4–6 and 4 h contact time. The process followed a pseudo-second-order kinetic model and fitted the Langmuir isotherm, with thermodynamic data indicating an exothermic and spontaneous mechanism. Retention was mainly chemical, involving π-interactions, hydrogen bonding, and coordination bonds depending on surface acidity.</div><div>Optical study demonstrated stable white light emission, while biological assay revealed significant antioxidant activity, highlighting the potential of these hybrids as sustainable multifunctional materials.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101000"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170409","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}

{"title":"Prospecting of structural, optical and magnetic traits of high-performance SrO-doped cobalt borate glass","authors":"Essam A. Elkelany ,&nbsp;Safia Abdullah R Alharbi ,&nbsp;Abd El-razek Mahmoud ,&nbsp;Hesham Y. Amin","doi":"10.1016/j.chphi.2025.100970","DOIUrl":"10.1016/j.chphi.2025.100970","url":null,"abstract":"&lt;div&gt;&lt;div&gt;SrO-doped glass is high-performance materials for scientific research, recent technology and industry. This work introduces SrO-doped cobalt borate glass fabricated by melting and quenching method, and scrutinized by various techniques like X-ray diffraction, energy dispersive X-ray, density, infrared, optical and spin resonance of electron spectroscopies. Further, the non-linear optical properties were determined considering SrO addition. The disordered nature and the chemical formula of glasses were confirmed. The increased density from 2.77 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;gc&lt;/mtext&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to 3.21 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mtext&gt;gc&lt;/mtext&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and the decreased molar volume from 31.00 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/msup&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mtext&gt;mol&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; reaching 28.87 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/msup&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;mtext&gt;mol&lt;/mtext&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; confirm the network crosslinking with a degree of compactness. Infrared spectra confirmed the structural transformation (i.e., &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; conversion from 42.41 % to 51.32 %), with significant decrease in non-bridging oxygen bonds from 9.82% to 1.86%. On optical properties, the optronic transitions of cobalt ions at specific wavelengths give the glasses their optical traits, indicating the domination of&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; over &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; ions. The transitions at ∼ 575 nm (ν&lt;sub&gt;3&lt;/sub&gt;) and ∼ 1497 nm (ν&lt;sub&gt;2&lt;/sub&gt;​) are assigned to &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; in tetrahedral symmetry and used to determine the ligand field parameters. 10Dq increased from 3174 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to 3218 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, while Racah parameter B decreased from 970 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; to 943 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, reflecting the high electron’s delocalization on &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;o&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; cations, and enhancing the coval","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100970"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735371","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}

{"title":"Characterization of carbon catalyst from palm kernel shell supported by cesium phosphotungstate for glycerol acetylation process","authors":"Nur Hidayati,&nbsp;Nabilah Miftachul Jannah,&nbsp;Tri Widayatno,&nbsp;Malik Musthofa,&nbsp;Herry Purnama,&nbsp;Azzahra Ardya Kamaratih","doi":"10.1016/j.chphi.2025.100997","DOIUrl":"10.1016/j.chphi.2025.100997","url":null,"abstract":"<div><div>The valorization of surplus glycerol from biodiesel production into higher-value chemicals is a promising pathway to enhance both process sustainability and economic feasibility. In this study, carbon-based catalysts derived from palm kernel shells were synthesized and functionalized with cesium phosphotungstate (CsPWA) to evaluate their catalytic performance in the acetylation of glycerol. Catalyst characterization confirmed the preservation of the Keggin structure and the stability of active sites after synthesis. Among the tested catalysts, CsPWA30/C exhibited the highest performance, achieving 83.58 % glycerol conversion under conditions (110°C, 2 h reaction time, glycerol-to-acetic-acid molar ratio of 1:9, and 5 wt.% catalyst loading). The selectivity toward diacetin (67.31 %) and triacetin (32.69 %) demonstrated the catalyst’s efficiency in directing the reaction toward desirable acetylated products. The superior catalytic activity was attributed to the high surface acidity and stable structural framework of CsPWA, which facilitated efficient reactant diffusion. These findings highlight the potential of CsPWA-supported carbon catalysts as cost-effective and environmentally friendly systems for biodiesel downstream processing, contributing to waste-to-value strategies and promoting the development of a circular bioeconomy.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100997"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921201","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}

{"title":"Synthesis, characterisation and antibacterial activity of green synthesised manganese ferrite","authors":"Yamini Shanmugam,&nbsp;Rajan Babu D","doi":"10.1016/j.chphi.2026.101011","DOIUrl":"10.1016/j.chphi.2026.101011","url":null,"abstract":"<div><div>In the cutting-edge antibacterial approaches, nanoparticles are widely utilised to target and eradicate pathogenic microorganisms. The manganese ferrite (MnFe₂O₄) nanoparticles were green-synthesised using a Sol-gel auto-combustion-assisted approach with manganese nitrate, iron nitrate, <em>Cocos nucifera</em> water as a solvent and <em>Cocos nucifera</em> milk as fuel. The phase identification and structural characterisation were performed using powder X-ray diffraction techniques along with UV spectroscopy, and were endorsed by Fourier transform infrared (FTIR) spectra. The XRD pattern reveals a spinel cubic structure, with crystallite size ranging from 24.26 nm, 19.15 nm and 19.013 nm for pure MnFe₂O₄ (Mn), when using <em>Cocos nucifera</em> milk as a fuel (Mn - CM) and <em>Cocos nucifera</em> water as a solvent (Mn - CW), respectively. The particle size is lowered by using ferric ions as a size-reducing agent during the chemical reaction. The morphology and the elemental mapping were confirmed by FESEM analysis. Brunauer-Emmett-Teller (BET) analysis reveals a comparatively lower surface area for the Mn-CM sample. From the XPS analysis, the surface elemental composition and oxidation states present in the material were confirmed. Magnetic properties of the material were measured using a Vibrating Sample Magnetometer (VSM). The antibacterial properties were studied using the agar well diffusion method with <em>E. coli</em> and <em>Staphylococcus aureus (S. aureus)</em>.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101011"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022562","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}

{"title":"Experimental and theoretical investigation of 2-aminopyridinium 6-chloronicotinate: structure, spectroscopy, topology, Hirshfeld analysis, LDT, SHG, and nonlinear optical properties","authors":"N. Sreelekshmi,&nbsp;C. Ravikumar","doi":"10.1016/j.chphi.2025.100996","DOIUrl":"10.1016/j.chphi.2025.100996","url":null,"abstract":"<div><div>Single crystals of the potential NLO candidate 2-aminopyridinium 6-chloronicotinate (APN) have been grown by the slow evaporation solution growth method. Powder X-ray diffraction studies were done to establish the crystal structure of the grown crystals. Optimized molecular structure and energy assessments for APN occurred via the DFT/B3LYP method employing the 6–311++<em>G</em>(d,p) basis set. Vibrational modes of the compound were identified and characterized by using the FT-IR and FT-Raman spectroscopic analyses, which were assigned with the help of VEDA program. The crystal morphological features of the APN were analyzed. Investigation of the second harmonic generation (SHG) of APN was analysed using Kurtz-Perry powder method. UV–visible spectra supported by TD-DFT and photoluminescence spectra were recorded and analyzed. Both electron localization function (ELF) and local orbital locator (LOL) techniques were used to examine the electron delocalization inside the molecular structure. Van der Waals interactions and steric effects were identified by performing reduced density gradient (RDG) study and non-covalent interaction (NCI) analysis. The Hirshfeld surface analysis was made to investigate the 3-D and 2-D interactions within the crystal. The first-order hyperpolarizability value demonstrates that APN has properties suitable for non-linear optics applications. Laser damage threshold (LDT) test was also done.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100996"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022560","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}

{"title":"Integrated DFT, DOS, and molecular docking study of oxazine derivatives as promising scaffolds for Anti-HMPV drug design","authors":"Rania Omrani ,&nbsp;Imen Kharmachi ,&nbsp;Mohamed Amine Ben Abdallah ,&nbsp;Chiraz Labassi ,&nbsp;Sonia Taktouk","doi":"10.1016/j.chphi.2026.101016","DOIUrl":"10.1016/j.chphi.2026.101016","url":null,"abstract":"<div><div>Oxazine derivatives <strong>1–3</strong> was investigated through density functional theory (DFT at B3LYP/6–311 G basis set, time-dependent DFT (TD-DFT) in this study and the molecular Hirshfeld surface analysis (HSA), molecular electrostatic potential (MEP) mapping, and molecular docking analyses were utilized to evaluate the electronic, structural and computationally predicted binding affinity. DFT and TD-DFT calculations revealed that the derivatives behave as semiconductors with tunable HOMO–LUMO gaps energies with values ranging from 3.09 to 5.36 eV, dominated by intramolecular charge-transfer interactions that modulate their absorption properties. Moreover, Band structure and DOS analysis confirmed their semiconducting behavior, through direct band gaps ranging between 1.78 eV to 2.21 eV and sulfur p-orbital contributions to conduction and valence states. MEP analysis highlighted heteroatom-rich regions as electrophilic/nucleophilic centers, supporting their potential to engage in favorable protein–ligand interactions. Hirshfeld surface analysis confirmed that crystal stability is primarily driven by π–π stacking, hydrogen bonding and Van der Waals forces, underlining the cooperative role of weak non-covalent interactions. Molecular docking with Human Metapneumovirus (HMPV) F fusion protein (PDB ID: <span><span><strong>5WB0</strong></span><svg><path></path></svg></span>) and L polymerase (PDB IDs: <strong>8FPI</strong> and <strong>8FPJ</strong>) demonstrated strong binding affinities (–8.0 to –9.8 kcal·mol⁻¹) and stable hydrogen bonding, π–π, and hydrophobic contacts with catalytically relevant residues. The convergence of quantum-chemical insights with docking outcomes underscores the promising role of oxazine derivatives as computationally investigated scaffolds for anti-HMPV drug design, warranting further in vitro and in vivo investigations.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101016"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022356","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}

{"title":"Physics-informed machine learning prediction of char mass evolution in the catalytic pyrolysis of polyetherimide/graphite nanocomposites","authors":"Masoud Salavati ,&nbsp;Stanford White IV ,&nbsp;Mohammed Majdoub ,&nbsp;Mine G. Ucak-Astarlioglu ,&nbsp;Ahmed Al-Ostaz ,&nbsp;Samrat Choudhury ,&nbsp;Sasan Nouranian","doi":"10.1016/j.chphi.2025.100994","DOIUrl":"10.1016/j.chphi.2025.100994","url":null,"abstract":"<div><div>Carbonaceous structures can be produced via pyrolysis of polymeric precursors for applications in gas separation membranes, energy storage, flexible electronics, electromagnetic interference shielding foams, etc. Maximizing char yield is a primary objective, determined by precursor chemistry, composition, pyrolysis conditions, and kinetics. The complex, non-linear relationships among these factors favor machine learning (ML) for process design and optimization. A physics-informed, transformer-based ML model was developed to predict char mass evolution (thermal decomposition) of transition-metal-catalyzed polyetherimide (PEI)/graphite (Gr) nanocomposites from thermogravimetric analysis (TGA) data. The dataset included 38 formulations with varying Gr and catalyst (Fe, Ni, Co) contents, heating rates, and pyrolysis temperatures. Additional features captured Gr and catalyst structural and electronic properties (crystal system, d-orbital free electrons, lattice parameters, cohesive energy, carbide formation energy, electrical conductivity at 20 °C) and kinetic parameters from 2D/3D Avrami–Erofeev models (pre-exponential factor, activation energy). Data were split into “seen” catalysts (Fe, Ni) for training/validation and an “unseen” catalyst (Co) for testing. Hyperparameters and feature selection were optimized via the random forest method. The model achieved <span><math><mrow><mi>R</mi><mi>²</mi></mrow></math></span> &gt; 0.98 on unseen data, accurately predicting TGA curves and kinetic trends. Experimental and ML-predicted curves showed close agreement, with successful extrapolation to Co-containing nanocomposites. This study integrates kinetics modeling with advanced ML to enhance prediction of pyrolysis behavior in polymer nanocomposites, providing a practical framework for developing carbonaceous materials with tailored properties.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100994"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788324","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}

{"title":"Synergetic effect of triazolium based ionic liquid on beta-cyclodextrin encapsulated Nile blue: A fluorescence spectroscopic analysis","authors":"Saranya Cheriyathennatt ,&nbsp;Surya Saravanan ,&nbsp;Preethi G. Anantharaju ,&nbsp;SubbaRao V. Madhunapantula ,&nbsp;Srinivasan Gokul Raj ,&nbsp;Susithra Selvam ,&nbsp;Elango Kandasamy","doi":"10.1016/j.chphi.2026.101010","DOIUrl":"10.1016/j.chphi.2026.101010","url":null,"abstract":"<div><div>The modality of <em>photodynamic diagnosis</em> (PDD) and <em>photodynamic therapy</em> (PDT) in the treatment of cancer is found to be most viable non-invasive technique. Drug molecules, <em>photosensitizers</em> (PS) are used in these modalities as in the identification and treatment of cancer tissues. They are hydrophobic and exhibit unique fluorescence property, leading to their advantage. The current work, focuses on using newly synthesized 1,2,4-triazolium-based protic ionic liquid (IL), 1-propyl-1,2,4-triazolium trifluoroacetate (1-prop4HTTFA), incorporated within the well-known drug delivery media β-cyclodextrin (β-CD) in the delivery of PS. A model PS molecule, Nile blue chloride (NBC) which exhibits fluorescence property is used here to understand the association between triazolium based IL and β-CD. Cytotoxicity studies on the newly synthesized triazolium based IL were evaluated using MTS assay, so that the concentration range of 1-prop4HTTFA suitable for biological media can be established. The NBC/1-prop4HTTFA/β-CD systems have been evaluated using UV–visible spectroscopy and fluorescence spectroscopy. The results reveal heterogeneous supramolecular interactions, with 1-prop4HTTFA modifying the nano-environment inside the hydrophobic β-CD core. This heterogeneity promotes enhanced entrapment of NBC, which may lead to improved cellular permeation, increased bioavailability, and greater potential for targeted drug delivery applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101010"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973231","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}