Search Results (1,719)

The development of sustainable packaging materials with advanced functional properties is a key priority for the food industry. In this study, chitosan (CS)-based nanocomposite films incorporating titanium dioxide (TiO₂), zinc oxide (ZnO), hybrid ZnO_TiO₂ nanoparticles, lignin (LG), and nanolignin (nLG) were synthesized and comprehensively characterized. Structural analyses (FTIR, XRD, SEM) confirmed strong intermolecular interactions and homogeneous nanoparticle dispersion, particularly for TiO₂ and low ZnO concentrations. Mechanical testing showed that TiO₂ and ZnO significantly enhanced tensile strength (up to fourfold) and elongation at break. Among the prepared nanocomposite films, CS-TiO₂ films at 2 wt% exhibited the best balance of mechanical performance and antioxidant activity. Subsequent incorporation of LG and especially nLG into the CS-TiO₂ matrix further enhanced flexibility and toughness, antioxidant efficiency, and radical-scavenging activity above 90%, and improved UV-shielding capacity by reducing light transmittance. Moreover, antibacterial testing against Escherichia coli demonstrated that CS/TiO₂/nLG films achieved the highest reduction (~46%), attributed to synergistic electrostatic, oxidative, and phenolic mechanisms. Overall, CS/TiO₂/nLG nanocomposites emerge as multifunctional, biodegradable films with significant potential for next-generation active food packaging applications. Full article

The structure collapse and performance degradation caused by traditional air-drying technology often hinder the practical application of bio-based xerogels as absorbent pads. In this study, chitosan (CS) and different types of polyanions (carboxymethyl cellulose (CMC), sodium alginate (SA), hyaluronic acid (HA), pectin (PT) and xanthan gum (XG)) in different proportions were used to prepare an xerogel resistant to atmospheric pressure air drying collapse, and its potential as an absorption pad was systematically evaluated. The results showed that among all the treatments, CS/CMC xerogel at an optimal mass ratio of 1:3 demonstrated superior comprehensive properties. It exhibited minimal shrinkage (p < 0.05) and high porosity, coupled with an exceptional water absorption capacity (140% higher than CS/PT) and hardness (96% higher than CS/SA and CS/HA). FTIR and XRD revealed that strong electrostatic interactions and potential amide bond formation between CS and CMC resulted in a dense yet homogeneous network with low crystallinity. SEM imaging further corroborated a uniform thin-walled porous structure. This stable network contributed to high toughness, of CS/CMC significantly surpassing the brittle CS/XG and CS/PT xerogels (p < 0.05). CS/CMC xerogel is an ideal absorbent material with high absorption, stability, and controllable structure. Full article

This study explored the electronic and structural tunability of fullerene (C₆₀) derivatives via functionalization with heteroatoms (O, S, Se) in mono-, di-, and tri-bridged configurations, including covalently modeled dimers. Calculations were performed using density functional theory (DFT) at the B3LYP/6-31G(d,p) level. Electronic descriptors such as total dipole moments (TDMs), HOMO–LUMO energy gaps (ΔE), global reactivity descriptors, total density of states (TDOS), molecular electrostatic potential (MESP) and non-covalent interactions (NCIs) were analyzed to elucidate how functionalization alters reactivity and stability. Key findings indicate that TDM increases and ΔE decreases in all functionalized C₆₀; for example, the TDM increased from 0 Debye for C₆₀ to 2.156 Debye for C₆₀–O–S–Se, and ΔE decreased from 2.762 eV (C₆₀) to 2.532 eV (C₆₀–Se), indicating enhanced reactivity. This aligns with global reactivity descriptors such as reduced ionization energy and hardness. Mapped MESP surfaces showed activation around heteroatom sites. Quantum theory of atoms in molecules (QTAIM) and NCI analyses revealed that while mono-bridged structures retain covalent linkages, dimeric systems such as C₆₀–O–C₆₀ and C₆₀–S–C₆₀ relax into weak, van der Waals-type interactions. OPDOS (overlap population density of states) highlighted antibonding character between the fragments in the conduction region. These results demonstrate that heteroatom functionalization enhances the electronic properties of C₆₀, making it a promising candidate for optoelectronic, organic photovoltaic, and sensor applications. Full article

The aim of this study was to investigate which physicochemical and structural properties of cationic peptides P1–P6 may determine their selective anticancer activity against melanoma cells and their interactions with tumor cell membranes. An integrated approach was applied, including characterization in solution (osmotic pressure, NaCl stability, surface tension); cytotoxicity evaluation against Me45, B16F10, and HaCaT cells; analysis of interactions with phosphatidylglycerol (POPG) model membranes using isothermal titration calorimetry and steady-state fluorescence spectroscopy; membrane permeability assays; and F-actin staining. Anticancer activity depended on positively charged residues, hydrophobic amino acids, and sequence arrangement. Tryptophan-rich peptides P2 and P5 exhibited strong membrane interactions and high efficacy after 72 h. Highly hydrophobic P4, containing long C₁₂ chains with a relatively low net charge, caused nonselective lysis. P3 showed reduced activity due to insufficient amphipathicity, whereas P6, with excessive WWW and KKKK motifs, exhibited weak or nonselective effects. Thermodynamic and fluorescence analyses indicated that P2 and P5 initially bind POPG membranes via entropy-driven electrostatic interactions, followed by hydrophobic insertion of tryptophan residues, evidenced by increased fluorescence intensity and a blue shift of the emission maximum. P2, P4, and P5 induced actin cytoskeleton reorganization and increased membrane permeability, emphasizing the role of balanced amphipathicity and charge–hydrophobicity in designing selective anticancer peptides. Full article

The inorganic proton acid-doped polyaniline (H-PANI-X) is synthesized directly on a graphite carbon paper electrode. The polyaniline doped with hydrochloric acid (yielding H-PANI-Cl), sulfuric acid (yielding H-PANI-HSO₄), and nitric acid (yielding H-PANI-NO₃) is employed to construct both finite molecule and periodic molecule computational models. Theoretical calculation and experimental measurement of a polyaniline/graphite carbon paper electrode are adopted to reveal the doping effect of inorganic acid radical ions (Cl⁻, HSO₄⁻, NO₃⁻) on electrical and electrochemical properties of H-PANI-X. H-PANI-X shows a lower electronic band gap structure, indicating more feasible electron transfer than PANI. H-PANI-X shows a lower HOMO-LUMO orbital energy gap, indicating lower excitation energy than PANI. H-PANI-X also shows a higher electronic density of states level, indicating higher electrical conductivity than PANI. The charge density difference of H-PANI-X reveals a more delocalized electrostatic potential distribution, indicating an enhanced electrostatic interaction between protonated PANI and charge-balancing anions. Furthermore, H-PANI-HSO₄ and H-PANI-NO₃ exhibit hydrogen bonding between the protonated PANI and charge-balancing anions, resulting in reduced electronic band gaps and enhanced electronic density of states compared with H-PANI-Cl. H-PANI-NO₃ with higher electronic states at the Fermi level and higher anionic electronegativity exhibits higher electrical conductivity than H-PANI-Cl and H-PANI-HSO₄. The experimental measurement is conducted to investigate the electrochemical properties of H-PANI-X. The electrochemical impedance spectroscopy measurement indicates H-PANI-NO₃ maintains lower charge transfer resistance (0.357 Ω) than H-PANI-HSO₄ (3.003 Ω) and H-PANI-Cl (10.571 Ω). The cyclic voltammetry measurement indicates that H-PANI-NO₃ has much higher redox current and mean current density responses, accordingly exhibiting superior capacitance (208.0 mF cm⁻²) performance in comparison with H-PANI-Cl (129.5 mF cm⁻²) and H-PANI-HSO₄ (157.9 mF cm⁻²). Theoretical calculation and experimental investigation confirm H-PANI-NO₃ presents superior electroactivity to H-PANI-Cl and H-PANI-HSO₄ for promoting its electrochemical capacitance performance. Full article

Perfluoroalkyl and polyfluoroalkyl substances (PFASs) have become a global environmental concern due to their extreme persistence and toxicity. In this study, perfluorooctanoic acid (PFOA) was removed from aqueous solutions using porous carbon adsorbents synthesized from peach stones. The novelty of this work lies in the development of a procedure for obtaining a suitable carbon adsorbent, whose properties are consistent with the properties of the adsorbate. An appropriate activation was used, allowing the preparation of an adsorbent with a highly developed porous texture and a large surface area, which is a prerequisite for a significant adsorption capacity of the obtained adsorbents towards PFOA. Both carbon adsorbents obtained from peach pits, with clearly different surface chemistry—KOH-activated carbon (AC_KOH) and its nitric acid-oxidized derivative (AC_HNO3)—for PFOA adsorption were compared, along with the clarification of the relationship between the graphitic structure, pore development, surface functionality and adsorption characteristics. The first adsorbent was produced by chemical activation with KOH at 800 °C, while the second was obtained by oxidative modification of the activated sample with 12% HNO₃. Characterization by Raman spectroscopy, SEM, and nitrogen physisorption revealed a highly graphitized structure (ID/IG = 0.86) and well-developed porosity. Adsorption experiments were carried out at PFOA concentrations from 8 to 40 µmol/L using a spectrophotometric method based on methylene blue ion-pair extraction into chloroform. The results showed that AC_KOH exhibited a high maximum adsorption capacity of 1660 µmol/g (687.36 mg/g) and followed the Langmuir isotherm model, indicating monolayer adsorption. In contrast, AC_HNO3 showed a significantly lower adsorption capacity of 398.36 µmol/g (164.95 mg/g), which was attributed to electrostatic repulsion caused by acidic oxygen-containing surface groups. These findings demonstrate that peach stone-derived activated carbon is a promising, sustainable, and efficient adsorbent for the removal of PFOA from water. Full article

Rising atmospheric CO₂ levels have increased the demand for robust, scalable adsorbents for practical CO₂ capture and separation. Porous organic polymers (POPs) are attractive candidates because their pore architecture and binding site properties can be precisely tuned via building blocks and linkage formation. This review summarizes experimental and computational studies of azo-linked POPs and, more broadly, nitrogen–nitrogen (N–N) linked systems, emphasizing how synthetic routes, building blocks, and framework topology govern CO₂ uptake. We highlight key synthetic strategies and representative systems, including porphyrin–azo networks, and discuss the relatively sparse experimental literature on alternative N–N linked POPs incorporating azoxy and azodioxy motifs. Emphasis is placed on reversible nitroso/azodioxide chemistry as a potential pathway to ordered porous organic materials. Computational studies provide a practical route to connect structure with adsorption behavior in largely amorphous or partially ordered networks. We review hierarchical workflows combining periodic DFT and electrostatic potential properties, grand canonical Monte Carlo (GCMC) simulations, and binding energy calculations to rationalize trends and identify favorable binding environments. Computational findings demonstrate that pore accessibility and stacking models can strongly influence predicted CO₂ adsorption. This review provides guidelines for designing POPs with enhanced CO₂ adsorption, offering an outlook and discussing challenges for future studies. Full article

Murunskite (K₂FeCu₃S₄) is a layered sulfosalt chalcogenide that occupies a unique position between the cuprate and iron pnictide families: it shares electronic characteristics with the former and adopts the crystal structure of the latter. Despite a completely random distribution of magnetic Fe within a nonmagnetic Cu matrix, murunskite exhibits a well-defined quarter-zone antiferromagnetic transition at 97 K and complete orbital order below 30 K. These findings reveal the unexpected emergence of long-range order in a high-entropy-like environment. This inherent robustness to site disorder in a layered structure makes murunskite a paradigmatic system for further studies. Here, we investigate doping strategies in murunskite to assess how its electronic and magnetic properties can be tuned. Using melt-growth techniques, we achieve substitutions at the magnetic metal site (Fe), spacer cation (K), and sulfur ligand (S), which significantly influence transport and magnetic properties. In addition, we use ionic-liquid gating on the parent compound and observe a gate-dependent suppression of resistivity, confirming the potential for electrostatic control over transport. Our results demonstrate the chemical and electronic plasticity of murunskite, offering a valuable platform for co-engineering disorder, magnetism, and transport, and opening avenues to explore quantum phenomena in correlated and high-entropy materials. Full article

Density functional theory (DFT) was used to investigate how bisubstitution doping in graphene alters its electronic structure and interfacial stability with two model lignocellulosic binders, carboxymethylcellulose (CMC), and a representative aromatic fragment (LCmA). The properties were evaluated at the ωB97X-D/LANL2DZ level for pristine graphene and its bisubstitution-doped variants with nitrogen (graphene-2N) and sulfur (graphene-2S), integrating frontier orbitals, electrostatic potential (ESP) maps, electronic localization functions (ELF/LOL), and QTAIM topology. Doping with 2N markedly reduces the HOMO–LUMO gap from 0.16052 eV (graphene) to 0.10560 eV (−34.2%), while 2S reduces it to 0.14222 eV (−11.4%), evidencing different electronic activation mechanisms. The interaction energies show doping-controlled selectivity: In pristine graphene, adsorption strongly favors LCmA ($\mathsf{\Delta }{E}_{int}$ = −99.3 kcal·mol⁻¹) over CMC (−23.7 kcal·mol⁻¹); in graphene-2N, CMC coupling intensifies (−93.7 kcal·mol⁻¹) while maintaining a high interaction with LCmA (−74.3 kcal·mol⁻¹); and in graphene-2S, CMC remains favorable (−71.9 kcal·mol⁻¹) while LCmA falls to a practically marginal regime (−4.1 kcal·mol⁻¹). QTAIM the presence of confirms closed-layer interactions in all complexes (∇²Pc > 0, H > 0, |V|/G < 1), with |V|/G close to unity for graphene–LCmA (0.994) and less compaction when doped with 2N (0.760 for 2N–LCmA). The bisubstitution modulates the electronic heterogeneity of the basal plane and redefines the binder–surface compatibility, favoring the multipoint anchoring of polar ligands in 2N and penalizing efficient aromatic stacking in 2S. Full article

Silica particles are promising multifunctional drug delivery platforms; however, when in contact with blood or other biological fluids, proteins rapidly adsorb to their surface, forming the protein corona that modulates their biological interactions. In this study, silica microparticles were coated with lipid bilayers using two approaches: the lipid film hydration method and the on-particle solvent-assisted lipid coating (OPSALC) technique. We investigated how phospholipids with varying charges (zwitterionic, anionic, and cationic) and membrane phase influence coating formation and protein corona adsorption. The coating coverage and aggregation were characterized by fluorescence microscopy. The lipid film hydration method enabled coating with a broad range of lipids, but was highly dependent on the membrane phase and electrostatic interactions between lipid head group and particle surface. Pure anionic coatings were not achievable with this method; however, when combining the OPSALC method with a pre-silanization step, fully anionic coatings of silica microparticles were successfully obtained. Assessment by SDS-PAGE revealed differences in protein corona profiles modulated by the lipid compositions on the particles’ coatings. Overall, this study highlights the dependence of coating formation and protein corona composition on the phospholipid coatings’ properties. Full article

The configurational stability and mobilizable oil release behavior of a multiscale gel–particle cooperative nested system within tight sandstone pore structures were systematically investigated. Scanning electron microscopy (SEM), atomic force microscopy (AFM), and μCT-based three-dimensional reconstruction were employed to characterize the multiscale structural features of the system. Interfacial regulation behavior was analyzed using contact angle measurements, oil–water interfacial tension (IFT), and zeta potential tests, while core flooding experiments were conducted to evaluate seepage response and oil displacement performance. The results indicate that particle reinforcement transforms the gel pore walls from a weakly rough interface into a strongly rough and mechanically interlocked structure, with the root-mean-square surface roughness increasing from 23.6 nm to 71.4 nm. μCT quantitative analysis shows that the pore volume fraction increases from 38.6% to 52.4%, and the connectivity ratio rises from 41.2% to 68.5, leading to the formation of a more continuous pore–throat network. Interfacial property measurements reveal that the rock surface contact angle decreases from 116.3° to 60.5°, and the oil–water interfacial tension is reduced from 27 mN·m⁻¹ to 3–5 mN·m⁻¹. Meanwhile, the system–rock interface exhibits a stronger overall negative surface charge. During displacement experiments, the pressure differential at 3.0 pore volumes (PV) is only 17.0 kPa, significantly lower than that of the control gel (26.2 kPa). The oil recovery is increased to 44.8%, while the residual oil saturation decreases from 0.46 to 0.32, and the displacement efficiency improves from 36.1% to 55.6%. These results demonstrate that the multiscale gel–particle cooperative nested system establishes a stable, regulated seepage configuration in tight sandstone and enables sustained mobilization of trapped oil under relatively low-pressure gradients through the coupled regulation of wettability, interfacial tension, and interfacial electrostatics. This study elucidates a coupled mechanism of configurational stability–flow channel redistribution–continuous oil mobilization and provides a new material design and regulation strategy for efficient recovery of residual oil in tight reservoirs. Full article

Gold nanoparticles (AuNPs) were synthesized via two complementary routes, an inorganic surfactant-mediated method and a plant-extract-assisted biosynthesis, to elucidate how synthesis pathways influence nanoparticle physicochemical properties. In the inorganic route, hexadecyltrimethylammonium bromide (CTAB)-stabilized AuNPs were prepared using CTAB dissolution temperatures of 70–90 °C. UV–Vis spectroscopy showed localized surface plasmon resonance (LSPR) bands at 554–556 nm, while dynamic light scattering (DLS) indicated a decrease in hydrodynamic diameter from 110 to 97 nm with increasing dissolution temperature. Zeta potentials above +40 mV indicated strong electrostatic stabilization, and transmission electron microscopy (TEM) revealed ultrasmall Au cores with a narrow size distribution (2.4–3.0 nm) and a face-centered cubic crystal structure. In the biosynthetic route, AuNPs were obtained using aqueous Erythroxylum coca leaf extracts (1–4% w/v). The extracts exhibited a concentration-dependent red shift (~380 to ~420 nm), and biosynthesized AuNPs displayed LSPR bands in the 550–580 nm range. DLS yielded hydrodynamic diameters of 270–390 nm, with pronounced aggregation (3341 nm) at the lowest extract concentration. Under optimized conditions (HC5, n = 5), reproducible plasmonic and colloidal properties were obtained (maximum absorbance, localized surface plasmon resonance wavelength (λ_max) = 569.6 ± 1.7 nm; hydrodynamic diameter (D_H) = 237.6 ± 24.3 nm; absolute zeta potential (|ζ|)= 32.2 ± 2.6 mV). TEM analysis indicated predominantly quasi-spherical particles with a broader, log-normal size distribution, consistent with extract-mediated growth under heterogeneous organic capping environments. Full article

The electrochemical interaction between aggressive ions and metals plays a key role in corrosion failure processes. The Langmuir adsorption isotherm equation was employed to reveal that surface coverage remains largely unchanged at higher concentrations, with the concentration effect partially mediated by the dielectric properties of the solution. The work function and adsorption energy of two typical corrosive elements, Cl and S, adsorbed on the surfaces of two metals (Al and Cu) were systematically calculated. By adjusting solubilization parameters in different implicit solvent models, variations in dielectric properties at similar surface coverage under different concentrations were simulated. It was observed that as the solution concentration increased, the electrostatic shielding effect of the surface solution was enhanced, while the changes in adsorption energy were not statistically significant. However, the work function was found to increase by approximately 20–90 meV with increasing concentration, with the magnitude of this increase dependent on the metal type and surface orientation. This enhancement further strengthened the adsorbate–substrate interaction, thereby influencing the electrochemical reaction kinetics of the surface material. Full article

Elastomer-based nanocomposites combining polymer flexibility with conductive nanofillers provide lightweight, stretchable systems with tunable electromechanical properties for wearable electronics, soft robotics, and self-powered sensors. However, predicting their nonlinear response remains challenging because the observed piezoelectric-like response arises from strain-dependent interfacial polarization and evolving piezoresistive conduction pathways within heterogeneous microstructures. We introduce a continuum electro-hyperelastic framework combining the Mooney–Rivlin model for large-strain elasticity with a Helmholtz free-energy approach for electrostatic coupling. Analytical expressions for stress, electric displacement, and apparent piezoelectric coefficients are derived and implemented in finite element simulations. The model accurately reproduces the experimental mechanical, dielectric, and electromechanical behaviour of polydimethylsiloxane (PDMS) nanocomposites with 0.1–1 wt% graphene. These show increased stiffness, relative permittivity (from 3.4 to 4.0, ≈18%), and quasi-static d₃₃ coefficients (from −5.6 to −10.0 pC N⁻¹, ≈80% enhancement). Analytical and finite element method (FEM) results show consistent trends across the full deformation range, with Maxwell stress agreement within 10% at lower deformation levels, while deviations of 33–40% for coupled electromechanical quantities at an axial displacement u_z = ~−1 mm (~16.7% compressive strain) are attributable to three-dimensional shear effects absent from the uniaxial analytical assumption. Simulations reveal that graphene boosts Maxwell stress, yielding a four-fold increase at lower stretch ratios. This reframes PDMS–graphene composites as electro-hyperelastic materials, offering a predictive, extensible framework. It highlights apparent piezoelectricity as an emergent, tunable effect from charge redistribution in a compliant hyperelastic matrix—guiding the design of next-generation flexible devices leveraging field-induced coupling over intrinsic polarization. Full article

This study investigates the development and characterization of bioactive films incorporating silver nanoparticles (AgNPs) into biocompatible polymers, namely alginate and chitosan, fabricated using two methods, spin-coating and drop-casting, and aiming to enhance their antimicrobial properties. Dynamic light scattering (DLS) and electrophoretic mobility (EM) of the film precursor solutions revealed significant changes in the nanoparticles’ size and Zeta potential (ZP), reflecting the influence of polymer coatings. Alginate contributed to high electrostatic stability due to its negative charge, while chitosan facilitated specific interactions with negatively charged surfaces. Raman spectroscopy revealed that spin-coating conditions did not successfully result in film formation, highlighting the need for further optimization. Therefore, subsequent characterization studies were conducted only for the films formed by drop-casting. Topographical and nanomechanical assessments of these drop-cast films, using atomic force microscopy (AFM) and force spectroscopy, demonstrated that AgNPs reduced adhesion and elasticity in alginate films, while increasing rigidity and adhesion in chitosan-based films. Antimicrobial tests confirmed the efficacy of AgNPs in both precursor solutions and polymer films, with chitosan-based films that retained structural integrity, which makes them suitable for prolonged applications, while alginate films displayed rapid gelation upon hydration, potentially advantageous in short-term applications. The findings underscore the potential of these biopolymer-AgNP composites in creating antimicrobial materials for food packaging, wound dressings, and other biomedical applications. However, challenges related to film deposition methods, such as spin-coating, require further optimization to improve film formation and reproducibility. Full article