Chemical Physics Impact最新文献

{"title":"Curcumin loaded biocompatible polymer embedded silver nanoparticles: A photophysical study on new photosensitizer composite","authors":"Lakshmi Thambi ,&nbsp;Saranya Cheriyathennatt ,&nbsp;Susithra Selvam ,&nbsp;Elango Kandasamy","doi":"10.1016/j.chphi.2025.100929","DOIUrl":"10.1016/j.chphi.2025.100929","url":null,"abstract":"<div><div>Drug delivery is a process that involves effective therapeutic delivery of drugs that we usually use in medical treatments like Photodynamic therapy (PDT) as adopted for cancer treatment. Polyphenyl curcumin (CUR) is one of the major ingredients of rhizome of turmeric. CUR is a photosensitizer molecule whose photosensitizing properties can be enhanced by associating it with pharmaceutical excipients like Polyvinyl pyrrolidone (PVP) and Polyethylene glycol (PEG). Nanoparticles have been widely used in various fields of research due to their unique properties. Silver nanoparticles (AgNPs) are found to have anti-proliferative properties that may increase the ease of drug delivery at the site of physiological action when associated with the drug molecule. The association of CUR with AgNP can be probable photosensitizer system, which can be used in PDT and PDD. In the current work, the fluorescence property of CUR was used to evaluate the AgNP-embedded CUR. The effect of PVP and PEG on AgNP–CUR was analyzed through photophysical studies. The results showed that there is an effective the solubilization and bioavailability of CUR is improvised by using PVP and PEG as well as in mixed polymer system. The observed fluorescence quenching in the presence of AgNPs indicates a strong interaction between CUR consequently reduces the CUR fluorescence. Dynamic light scattering (DLS) analysis revealed that the Z-average of AgNPs was 39.12 nm, which increased to 49.50 nm upon CUR addition. Zeta potential measurements showed a reduction from -32.38 mV (AgNPs) to -23.10 mV (CUR-AgNPs), indicating strong CUR–AgNP interaction.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100929"},"PeriodicalIF":4.3,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144829011","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":"Green synthesis of ZnO/CuTiO2/PVDF nanocomposite using Solanum nigrum extract: photocatalytic and biological applications","authors":"Saravanabava J ,&nbsp;Neelima S ,&nbsp;Pradeep Kumar M ,&nbsp;Lavanya Mandapati ,&nbsp;Jayaraman Kamalakkannan ,&nbsp;Shanmugam Vippamakula ,&nbsp;Vignesh. R ,&nbsp;Geetha Birudala ,&nbsp;Vinod Kumar Nelson ,&nbsp;Punna Rao Suryadevara ,&nbsp;Selvankumar Thangaswamy","doi":"10.1016/j.chphi.2025.100928","DOIUrl":"10.1016/j.chphi.2025.100928","url":null,"abstract":"<div><div>A <strong>ZnO/CuTiO₂/PVDF nanocomposite</strong> was synthesized via green synthesis using plant extract <em>Solanum nigrum</em> and co-precipitation. This novel material overcomes the inherent hydrophobicity of PVDF (polyvinylidene fluoride) by incorporating <strong>ZnO/CuTiO₂ nanoparticles</strong> as resistive transduction layers, thereby facilitating its optical and photocatalytic activity. The ZnO<img>CuTiO₂/PVDF nanocomposite were characterized by SEM, TEM, EDX, PL and UV-DRS. According to the TEM and EDAX results spherical morphology and elemental composition of the <strong>ZnO/CuTiO₂/PVDF nanocomposite were confirmed. The band gap of the</strong> ZnO<img>CuTiO₂/PVDF nanocomposite was determined to be 2.3 eV, which was comparatively lower than pure ZnO (3.2 eV) band gap. The photocatalytic activity of the samples is analyzed using degradation of Trypan Blue (TB) under sun light irradiation. Among the samples, <strong>ZnO/CuTiO₂/PVDF nanocomposite</strong> exhibited 95 % degradation efficiency with 45 min over 61 % degradation efficiency of ZnO. Owing to low bandgap and lower charge-carrier recombination of composite the degradation efficiency was higher than ZnO. Additionally, the reused for up to multiple cycle after a negligible reduction in activity making it an important resource for industrial applications. Finally, the antibacterial activity of the samples is studied by disc diffusion method against <em>E.Coli</em> and <em>S. aureus</em> bacteria. Thus, ZnO/CuTiO₂/PVDF nanocomposite with improved photocatalytic and antibacterial activity.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100928"},"PeriodicalIF":4.3,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144840947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First principles investigation of bandgap modulation and light matter interaction in cubic X₂ScInI₆ halide double perovskites for emerging energy applications","authors":"Muhammad Yar Khan ,&nbsp;Muhammad Awais Jehangir ,&nbsp;It Ee Lee ,&nbsp;Qamar Wali ,&nbsp;Tariq Usman ,&nbsp;Li Xiaojie ,&nbsp;Abdullah Al Souwaileh","doi":"10.1016/j.chphi.2025.100920","DOIUrl":"10.1016/j.chphi.2025.100920","url":null,"abstract":"<div><div>Double perovskites as promising substitutes to address energy deficiencies, potentially serving as sustainable materials for energy production. The ongoing investigations into these compounds are essential for the advancement of optoelectronic devices. In this work, we conducted an inclusive examination of the properties of X₂ScInI₆ (A = K, Rb) double perovskite halides utilizing DFT calculations with the all-electron FP-LAPW+lo technique, particularly focusing on replenish able energy sensors. Our findings demonstrate that the energy of formation and Goldsmith's tolerance factor calculations suggest that these halides retain structural and thermodynamic stability in the cubic phase. The stability was further validated by Phonon Dispersion Spectra through the linear response method using the Material Studio code. An evaluation of the elastic properties indicated that the Pugh’s (B/G) and Poisson ratios suggest a ductile nature. We also computed band-gaps in cooperation with TB-mBJ, along with and without spin-orbit coupling (SOC). The bandgap metrics for K₂ScInI₆ (E_g = 1.965 eV and 1.911 eV) and Rb₂ScInI₆ (E_g = 1.993 eV and 1.940 eV) were derived using Trans and Blaha modified Becke-Johnson (TB-mBJ &amp; TB-mBJ+SOC) potentials. Additionally, we investigated the optical properties of these halides, focusing on their complex dielectric functions. Our results suggest that these X₂ScInI₆ (X = K, Rb) halides DPs can be effectively utilized in optoelectronic equipment due to their capacity to absorb light in the UV spectrum. We anticipate that our findings will aid future experimental studies on X₂ScInI₆ (X = K, Rb) for energy-efficient applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100920"},"PeriodicalIF":4.3,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144830653","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":"Parametric study and optimisation of supercritical extraction of Chlorella Vulgaris microalgae using Response surface methodology","authors":"Milap G. Nayak ,&nbsp;Reena D. Gamit","doi":"10.1016/j.chphi.2025.100923","DOIUrl":"10.1016/j.chphi.2025.100923","url":null,"abstract":"<div><div>Microalgae <em>Chlorella vulgaris</em> is one of the potential feedstocks for fuel generation due to its high lipid content, rapid growth, easier cultivation and adaptability to the environment. In this work, <em>Chlorella vulgaris</em> microalgae were selected as the feedstock for the extraction of oil using supercritical CO_2. The effects of temperature, pressure, and extraction time on oil yield were investigated in parametric research. Extracted oil yield over time was further analyzed by the full Sovová mass transfer model, describing both the constant extraction rate (CER) and falling extraction rate (FER) periods effectively. Sovová model with high R² and low residual error showed a close agreement between predicted and observed values of oil extraction yield. Process parameters were fine-tuned using Central Composite Design (CCD) and Response Surface Methodology (RSM). High R² and R²_adj values confirmed the effectiveness of a quadratic model in describing the effects of both single and interaction variables. Analysis of variance (ANOVA) study revealed that temperature, the interactive effect between temperature and time, and pressure and time have a significant effect on extraction yield due to their lower p-value. ANOVA validated the accuracy of the model due to its lower coefficient of variation. A close agreement in predicted yield of 42.85 wt% and an actual yield of 41.94 wt% was observed at optimized conditions of 32.6 °C, 25.4 MPa, and 130.2 min. Other fatty acids, including 23.73 % linoleic acid and 55.8 % oleic acid, were detected by HPLC analysis. The oil is found to be suitable for the production of biodiesel due to its high iodine and saponification values, along with low acid values. <em>Chlorella vulgaris</em> has the potential to be a feasible and scalable feedstock for renewable energy applications. Also, extraction involving SC<img>CO₂ and its optimisation involving the RSM method showed an effective and statistically sound method for algal oil extraction.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100923"},"PeriodicalIF":4.3,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810036","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":"Polar protic and aprotic solvents induced nonlinear optical and optical limiting properties of Xanthene dye: A DFT Study","authors":"Natarajan Arumugam ,&nbsp;Abdulrahman I. Almansour ,&nbsp;Rohith Ramasamy ,&nbsp;Rajadurai Vijay Solomon ,&nbsp;A.G. Bharathi Dileepan ,&nbsp;Madhappan Santhamoorthy ,&nbsp;S. Jeyaram","doi":"10.1016/j.chphi.2025.100927","DOIUrl":"10.1016/j.chphi.2025.100927","url":null,"abstract":"<div><div>Rose Bengal (RB), a xanthene dye, exhibits exceptional nonlinear optical (NLO) properties in both polar protic and aprotic solvents, including ethanol, methanol, 1-propanol, and acetone. The results indicate that the RB dye displayed both saturable and reverse saturable absorption characteristics due to negative and positive absorption, respectively. The third-order NLO susceptibility (χ³) of the RB dye is found to be the order of 10⁻⁶ esu. Additionally, the dye shows a notable thermo-optic coefficient of 10⁻⁵ K⁻¹ across various solvents. The RB dye exhibited an exceptionally low optical limiting threshold of 1.98 × 10² W/cm² in acetone when employed energy-spread optical limiters. We performed a multilinear regression analysis to investigate the solute-solvent interactions, revealing that the polarizability of the solvents significantly influenced the NLO properties, followed by other spectral features of the solvent. The NLO properties of RB dye were further explored using Density Functional Theory (DFT) calculations at the B3LYP/lanl2dz level of theory. Key NLO parameters, including linear polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ), were evaluated in various solvent environments. The computational results highlight a clear solvent effect on the enhancement of NLO responses. These theoretical predictions are supported by experimental observations, confirming the solvent-dependent modulation of the dye’s NLO behavior.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100927"},"PeriodicalIF":4.3,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893617","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":"Ultrasonic-driven synthesis of Cu-chlorophyllin-stabilized silver nanoparticles for high-efficiency antimicrobial surgical suture coatings","authors":"Saran Sombutjiraporn ,&nbsp;Arjnarong Mathaweesansurn ,&nbsp;Rathawat Daengngern ,&nbsp;Ekarat Detsri","doi":"10.1016/j.chphi.2025.100925","DOIUrl":"10.1016/j.chphi.2025.100925","url":null,"abstract":"<div><div>A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag⁰_NPs-Chl_Cu) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (Chl_Cu) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag⁰-NPs_CHL was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the Chl_Cu complex. Four pyrrole rings coordinate with Ag⁰_NPs through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag⁰-NPs_CHL. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag⁰_NPs. Ag⁰_NPs-Chl_Cu demonstrated a zeta potential of (-) 35.57±3.54 mV with a spherical shape and an average size of 6.72±1.72 nm, resulting in a stable colloidal dispersion with a monodispersed index. The synthesized Ag⁰-NPs_CHL nanocomposites were subsequently deposited onto polyamide surgical sutures via an electrostatic Layer-by-Layer (LbL) self-assembly technique. The coated sutures exhibited &gt;99.9 % antibacterial efficiency against <em>E. coli</em> (ATCC25922), <em>S. aureus</em> (ATCC25923), and <em>A. baumanii</em> (ATCC19606). While nanoparticle accumulation was observed in human primary epidermal keratinocyte (HEKa) cells, no cytotoxic effects were detected in the epidermis. This study highlights the effectiveness of Chl_Cu as a dual stabilizing and coordinating agent for Ag⁰_NPs, offering a promising approach for developing antimicrobial surgical materials.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100925"},"PeriodicalIF":4.3,"publicationDate":"2025-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144763882","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":"DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters","authors":"Shahin Abasaltian ,&nbsp;Reza Ghiasi ,&nbsp;Sahar Baniyaghoob","doi":"10.1016/j.chphi.2025.100924","DOIUrl":"10.1016/j.chphi.2025.100924","url":null,"abstract":"<div><div>In this research, adsorptions of C₂×₂ and C₂×₄ (<em>X</em> = <em>H</em>, F) molecules on the Mg₄O₄ cluster and Ni-decorated Mg₄O₄ nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified. Structural parameters and polarity changes in the studied systems were explored. Molecular orbital analysis of the Mg₄O₄…C₂×₂, Mg₄O₄… C₂×₄, (<em>X</em> = <em>H</em>, F) and corresponding Ni-decorated molecules was provided. Charge decomposition analysis (CDA) was used to illustration charge transfer between two fragments. Characterizations of NiC bonds were studied by Quantum theory of atoms in molecules (QTAIM) analysis. Also, interactions between cluster with C₂×₂ and C₂×₄ molecules were explored with interacting quantum atoms (IQA) approach. Noncovalent interaction (NCI) analysis provided useful information about interactions between fragments.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100924"},"PeriodicalIF":4.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144781005","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":"Large π-π interconnected guanidine based high-energy compounds and their trigger bonds","authors":"Luehao Shen ,&nbsp;Zhipeng Li ,&nbsp;Xiao Li ,&nbsp;Xinping Long ,&nbsp;Bisheng Tan","doi":"10.1016/j.chphi.2025.100918","DOIUrl":"10.1016/j.chphi.2025.100918","url":null,"abstract":"<div><div>TNB, triazole, tetrazole, furoxan, guanidine, etc. are the basic building blocks for building high-energy compounds. Compounds with different structures and properties can be obtained by combining them in different ways (through atomic or group bridging, spiking, fusing, etc.). How to measure the effectiveness of their connection is what we must consider when designing high-energy compounds. Guanidine is Y-aromatic, and it is connected with other single or several aromatic rings to form large π-π interconnected compounds. The large π-π separation energy can measure the additional stabilization energy of large π-π interconnected structures due to electron delocalization, which is a new index of aromatic extension or aromaticity of compounds. It is also a major index of molecular deformability of high-energy compounds proposed by us (such as resonance energy, strain energy, large π-π separation energy, molecular polarizability, etc.), how these molecular deformability indicators affect the energy and stability of explosive molecules is a question that needs to be answered. In this paper, the large π-π separation energies of large π-π interconnected guanidine derivatives are calculated by the density functional method and the design of isodesmic reactions. The influence of molecular deformability on trigger bonds is revealed, and the understanding of the nature of trigger bonds is improved.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100918"},"PeriodicalIF":4.3,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144756941","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":"Bactericidal and antivirulence potential of sulphate-functionalized nanocellulose extracted from Nelumbo nucifera Gaertn","authors":"Monica K.J. Nidhi ,&nbsp;Nagaraja H ,&nbsp;Hanumantagouda Basavanagoudra ,&nbsp;Kotresh M Goudar ,&nbsp;B. Uma Reddy","doi":"10.1016/j.chphi.2025.100921","DOIUrl":"10.1016/j.chphi.2025.100921","url":null,"abstract":"<div><div>The World Health Organization (WHO) has issued a stark warning that the world is “running out of antibiotics,” amplifying concerns about the escalating threat of antibiotic resistance. The growing prevalence of antibiotic-resistant (AR) bacteria has severely undermined the effectiveness of current treatments for infectious diseases. This issue is particularly critical in managing diabetic foot infections (DFIs), a leading cause of non-traumatic lower limb amputations, with pathogens such as <em>Staphylococcus aureus</em> and <em>Pseudomonas aeruginosa</em> playing a dominant role in severe infections, often accompanied by <em>Enterococcus faecalis</em> and <em>Escherichia coli</em>. In response to this urgent healthcare challenge, the present study evaluates the antimicrobial and antivirulence properties of sulphate-functionalized nanocellulose (S-NC), synthesized from <em>Nelumbo nucifera</em> Gaertn.</div><div>The S-NC exhibited potent antibacterial activity against key DFI-associated pathogens, primarily through the disruption of biofilm formation. Moreover, it effectively inhibited quorum sensing-regulated virulence factors, reducing pyocyanin (68.58 %) and pyoverdine (70.33 %) production in <em>P. aeruginosa</em>, and staphyloxanthin (67.90 %) in <em>S. aureus</em>. Structural characterization confirmed favorable physicochemical properties: X-ray diffraction (XRD) revealed high crystallinity (74.83 %), field emission scanning electron microscopy (FE-SEM) showed a helical fibrous morphology with minimal agglomeration, transmission electron microscopy (TEM) indicated an aspect ratio of 6.53, and UV–Visible spectroscopy determined a band gap energy of 4.25 eV.</div><div>Furthermore, S-NC demonstrated excellent hemocompatibility and notable antioxidant potential, with a radical scavenging activity of 82.45 %. These findings suggest that <em>Nelumbo nucifera</em>-derived S-NC holds promise as a multifunctional therapeutic agent for combating antibiotic resistance and improving infection outcomes in biomedical applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100921"},"PeriodicalIF":4.3,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144829012","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":"Mechanistic insights into dye adsorption on chitosan-functionalized bentonite: synergizing experiments and computational study","authors":"Rachid Et-tanteny ,&nbsp;Ibrahim Allaoui ,&nbsp;Rachid Haloui ,&nbsp;Souad Elkhattabi ,&nbsp;Khalid Draoui ,&nbsp;Karim El Khadiri","doi":"10.1016/j.chphi.2025.100919","DOIUrl":"10.1016/j.chphi.2025.100919","url":null,"abstract":"<div><div>Natural Moroccan bentonite (Bnt) exhibited a high adsorption capacity for crystal violet (CV, a cationic dye), reaching 157.37 mg/g. Conversely, its affinity for methyl orange (MO, an anionic dye) was limited (20.14 mg/g). However, the synthesized bentonite-chitosan composite (Bnt-Cs) features protonated amine groups, which enhance electrostatic and hydrogen-bond interactions, increasing the adsorption of MO dye by 76.65%. The kinetic data revealed that MO adsorption followed the pseudo-first-order (PFO) model, whereas CV adsorption was better described by the pseudo-second-order (PSO) model. These two models are governed by distinct diffusion mechanisms. Moreover, the adsorption isotherms for both dyes aligned well with the Freundlich model. Additionally, the Density Functional Theory (DFT) calculations indicated that CV’s narrower HOMO–LUMO gap and higher molecular softness were consistent with its enhanced reactivity and stronger interaction with the adsorbent. Furthermore, the molecular dynamics (MD) simulations confirmed the spontaneous, physically driven nature of the adsorption process. The close agreement between computational predictions and experimental data provides robust validation for the proposed adsorption mechanisms, offering clear mechanistic insights into dye adsorption processes.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"11 ","pages":"Article 100919"},"PeriodicalIF":4.3,"publicationDate":"2025-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144725029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}