Search Results (17)

Van der Waals (vdW) heterostructures, typically composed of two-dimensional (2D) atomic layers, have attracted significant attention over the past few decades. Their performance is closely dependent on their composition and interlayer interactions. In this study, we constructed four types of 2D hexagonal BP monolayer (h-BP)/borophosphene vdW heterostructures with different stacking orders: (i) B-B stacking, (ii) P-P stacking, (iii) moire-I, and (iv) moire-II. Their structural stability and their electronic and optical properties were explored by using first-principles calculations. The results show that h-BP/borophosphene heterostructures can maintain their configurations with good structural stability and minimal lattice mismatch. All vdW heterostructures exhibit semiconducting characteristics, and their band gaps are highly dependent on interlayer stacking orders. Due to the regular atomic arrangement and enhanced interlayer dipole interactions, the B-B stacking bilayer opens a relatively large band gap of 0.157 eV, while the moire-II bilayer exhibits a very small band gap of 0.045 eV because of its irregular atom arrangements. By calculating the complex dielectric function, optical absorption spectra of B-B and P-P stacking bilayers were discussed. This study suggests that h-BP/borophosphene heterostructures have desirable optical properties, broadening the potential applications of the constituent monolayers. Full article

Adhesion between a red blood cell and substrates is essential to many biophysical processes and has significant implications for medical applications. This study derived a theoretical formula for the adhesive force between a red blood cell and a bulk substrate, incorporating the Hamaker constant to account for van der Waals interactions. The derivation is based on a biconcave shape of an RBC, described by the well-known Ouyang–Helfrich equation and its analytical solution developed by Ouyang. The theoretical predictions align with experimental observations and the empirical spherical model, revealing a $F\propto D^{-2.5}$ relationship for biconcave RBCs versus $F\propto D^{-2}$ for spheres. While the current study focuses on idealized geometries and static conditions, future work will extend these findings to more complex environmental conditions, such as dynamic flow and interactions with plasma proteins, thereby broadening the applicability of the model. This work bridges foundational research in cell membrane mechanics with practical applications in hemostatic materials, platelet adhesion, and biomaterials engineering. The findings provide insights for designing advanced biological sensors, surgical tools, and innovative medical materials with enhanced biocompatibility and performance. Full article

Plastics are widely used across various industries due to their flexibility, cost-effectiveness, and durability. This extensive use has resulted in significant plastic pollution, with microplastics (MPs) becoming pervasive contaminants in water bodies worldwide, adversely affecting aquatic ecosystems and human health. This review explores the surface characteristics of carbon-based adsorbents, including biochar, activated carbon, carbon nanotubes (CNTs), and graphene, and their influence on MP removal efficiency. Key surface characteristics such as the carbon content, surface area, pore size, and particle size of adsorbents influenced adsorption efficiency. Additionally, hydrophobic interaction, van der Waals forces, π–π interactions and electrostatic interaction were found to be mechanisms by which microplastics are trapped onto adsorbents. Modified biochar and activated carbon demonstrated high adsorption efficiencies, while CNTs and graphene, with their high carbon contents and well-defined mesopores, showed outstanding performance in MP removal. Although a high surface area was generally associated with better adsorption performance, modifications significantly enhanced efficiency regardless of the initial surface area. This review emphasizes the importance of understanding the relationship between surface characteristics and adsorption efficiency to develop optimized adsorbents for MP removal from wastewater. However, challenges such as the lack of standardized testing methods, variability in biochar performance, and the high cost of regenerating carbon adsorbents remain. Future research should focus on developing cost-effective production methods, optimizing biochar production, and exploring advanced modifications to broaden the application of carbon adsorbents. Integrating advanced adsorbents into existing water treatment systems could further enhance MP removal efficiency. Addressing these challenges can improve the effectiveness and scalability of carbon-based adsorbents, significantly contributing to the mitigation of microplastic pollution in wastewater. Full article

Magnetoelectric (ME) magnetic field sensors utilize ME effects in ferroelectric ferromagnetic layered heterostructures to convert magnetic signals into electrical signals. However, the substrate clamping effect greatly limits the design and fabrication of ME composites with high ME coefficients. To reduce the clamping effect and improve the ME response, a flexible ME sensor based on PbZr_0.2Ti_0.8O₃ (PZT)/CoFe₂O₄ (CFO) ME bilayered heterostructure was deposited on mica substrates via van der Waals oxide heteroepitaxy. A saturated magnetization of 114.5 emu/cm³ was observed in the bilayers. The flexible sensor exhibited a strong ME coefficient of 6.12 V/cm·Oe. The local ME coupling has been confirmed by the evolution of the ferroelectric domain under applied magnetic fields. The flexible ME sensor possessed a stable response with high sensitivity to both AC and DC weak magnetic fields. A high linearity of 0.9988 and sensitivity of 72.65 mV/Oe of the ME sensor were obtained under flat states. The ME output and limit-of-detection under different bending states showed an inferior trend as the bending radius increased. A flexible proximity sensor has been demonstrated, indicating a promising avenue for wearable device applications and significantly broadening the potential application of the flexible ME magnetic field sensors. Full article

In view of the serious side effects of chlortetracycline (CTC) on the human body, it is particularly important to develop rapid, sensitive, and selective technologies for the detection of CTC in food. In this work, a molecularly imprinted electrochemical sensor with [Fe(CN)₆]^3−/4− as signal probe was proposed for the highly sensitive and selective detection of CTC. For this purpose, TiO₂, which acts as an interlayer scaffold, was uniformly grown on the surface of Ti₃C₂T_x sheets through a simple two-step calcination process using Ti₃C₂T_x as the precursor to effectively avoid the stacking of Ti₃C₂T_x layers due to hydrogen bonding and van der Waals forces. This endowed TiO₂@Ti₃C₂T_x with large specific surface, abundant functional sites, and rapid mass transfer. Then, polypyrrole molecularly imprinted polymers (MIPs) with outstanding electrical conductivity were modified on the surface of TiO₂@Ti₃C₂T_x via simple electro-polymerization, where the pyrrole was employed as a polymeric monomer and the CTC provided a source of template molecules. This will not only provide specific recognition sites for CTC, but also facilitate electron transport on the electrode surface. The synergistic effects between TiO₂@Ti₃C₂T_x and polypyrrole MIPs afforded the TiO₂@Ti₃C₂T_x/MIP-based electrochemical sensor excellent detection properties toward CTC, including ultra-low limits of detection (LOD) (0.027 nM), a wide linear range (0.06–1000 nM), and outstanding stability, reproducibility, selectivity, and feasibility in real samples. The results indicate that this strategy is feasible and will broaden the horizon for highly sensitive and selective detection of CTC. Full article

Transition metal dichalcogenide (TMD) monolayers and their heterostructures have attracted considerable attention due to their distinct properties. In this work, we performed a systematic investigation of MoS₂/WSe₂ heterostructures, focusing on their temperature-dependent Raman and photoluminescence (PL) characteristics in the range of 79 to 473 K. Our Raman analysis revealed that both the longitudinal and transverse modes of the heterostructure exhibit linear shifts towards low frequencies with increasing temperatures. The peak position and intensity of PL spectra also showed pronounced temperature dependency. The activation energy of thermal-quenching-induced PL emissions was estimated as 61.5 meV and 82.6 meV for WSe₂ and MoS₂, respectively. Additionally, we observed that the spectral full width at half maximum (FWHM) of Raman and PL peaks increases as the temperature increases, and these broadenings can be attributed to the phonon interaction and the expansion of the heterostructure’s thermal coefficients. This work provides valuable insights into the interlayer coupling of van der Waals heterostructures, which is essential for understanding their potential applications in extreme temperatures. Full article

The flavin derivatives 10-methyl-isoalloxazine (MIA) and 6-fluoro-10-methyl-isoalloxazine (6F-MIA) were incorporated in two alternative metal-organic frameworks, (MOFs) MIL-53(Al) and MOF-5. We used a post-synthetic, diffusion-based incorporation into microcrystalline MIL-53 powders with one-dimensional (1D) pores and an in-situ approach during the synthesis of MOF-5 with its 3D channel network. The maximum amount of flavin dye incorporation is 3.9 wt% for MIA@MIL-53(Al) and 1.5 wt% for 6F-MIA@MIL-53(Al), 0.85 wt% for MIA@MOF-5 and 5.2 wt% for 6F-MIA@MOF-5. For the high incorporation yields the probability to have more than one dye molecule in a pore volume is significant. As compared to the flavins in solution, the fluorescence spectrum of these flavin@MOF composites is broadened at the bathocromic side especially for MIA. Time-resolved spectroscopy showed that multi-exponential fluorescence lifetimes were needed to describe the decays. The fluorescence-weighted lifetime of flavin@MOF of 4 ± 1 ns also corresponds to those in solution but is significantly prolonged compared to the solid flavin dyes with less than 1 ns, thereby confirming the concept of “solid solutions” for dye@MOF composites. The fluorescence quantum yield (Φ_F) of the flavin@MOF composites is about half of the solution but is significantly higher compared to the solid flavin dyes. Both the fluorescence lifetime and quantum yield of flavin@MOF decrease with the flavin loading in MIL-53 due to the formation of various J-aggregates. Theoretical calculations using plane-wave and QM/MM methods are in good correspondence with the experimental results and explain the electronic structures as well as the photophysical properties of crystalline MIA and the flavin@MOF composites. In the solid flavins, π-stacking interactions of the molecules lead to a charge transfer state with low oscillator strength resulting in aggregation-caused quenching (ACQ) with low lifetimes and quantum yields. In the MOF pores, single flavin molecules represent a major population and the computed MIA@MOF structures do not find π-stacking interactions with the pore walls but only weak van-der-Waals contacts which reasons the enhanced fluorescence lifetime and quantum yield of the flavins in the composites compared to their neat solid state. To analyze the orientation of flavins in MOFs, we measured fluorescence anisotropy images of single flavin@MOF-5 crystals and a static ensemble flavin@MIL53 microcrystals, respectively. Based on image information, anisotropy distributions and overall curve of the time-resolved anisotropy curves combined with theoretical calculations, we can prove that all fluorescent flavins species have a defined and rather homogeneous orientation in the MOF framework. In MIL-53, the transition dipole moments of flavins are orientated along the 1D channel axis, whereas in MOF-5 we resolved an average orientation that is tilted with respect to the cubic crystal lattice. Notably, the more hydrophobic 6F-MIA exhibits a higher degree order than MIA. The flexible MOF MIL-53(Al) was optimized essentially to the experimental large-pore form in the guest-free state with QuantumEspresso (QE) and with MIA molecules in the pores the structure contracted to close to the experimental narrow-pore form which was also confirmed by PXRD. In summary, the incorporation of flavins in MOFs yields solid-state materials with enhanced rigidity, stabilized conformation, defined orientation and reduced aggregations of the flavins, leading to increased fluorescence lifetime and quantum yield as controllable photo-luminescent and photo-physical properties. Full article

Two-dimensional (2D) materials and their van der Waals stacked heterostructures (vdWH) are becoming the rising and glowing candidates in the emerging flexible nanoelectronics and optoelectronic industry. Strain engineering proves to be an efficient way to modulate the band structure of 2D materials and their vdWH, which will broaden understanding and practical applications of the material. Therefore, how to apply desired strain to 2D materials and their vdWH is of great importance to get the intrinsic understanding of 2D materials and their vdWH with strain modulation. Here, systematic and comparative studies of strain engineering on monolayer WSe₂ and graphene/WSe₂ heterostructure are studied by photoluminescence (PL) measurements under uniaxial tensile strain. It is found that contacts between graphene and WSe₂ interface are improved, and the residual strain is relieved through the pre-strain process, which thus results in the comparable shift rate of the neutral exciton (A) and trion (A^T) of monolayer WSe₂ and graphene/WSe₂ heterostructure under the subsequent strain release process. Furthermore, the PL quenching occurred when the strain is restored to the original position also indicates the pre-strain process to 2D materials, and their vdWH is important and necessary for improving the interface contacts and reducing the residual strain. Thus, the intrinsic response of the 2D material and their vdWH under strain can be obtained after the pre-strain treatment. These findings provide a quick, fast and efficient way to apply desired strain and also have important significance in guiding the use of 2D materials and their vdWH in the field of flexible and wearable devices. Full article

The preparation of the interaction between polyphenols and protein is of great significance for increasing added value and promoting the application of egg yolk immunoglobulin (IgY). This study systematically investigated the effect of catechin on yolk immunoglobulin structural characteristics and functional properties. The binding conditions, force types, molecular conformation, and residual microenvironment of the interaction between catechin and IgY were analyzed by molecular docking technology, UV-vis absorption and fluorescence spectroscopy studies. The results showed that the main binding forces in the complex were hydrogen bonding and van der Waals forces. After the interaction, fluorescence quenching occurred and the maximum emission wavelength was redshifted. The results showed that the microenvironment around IgY increased polarity, increased hydrophilicity and decreased hydrophobicity, and the structure of the peptide chain changed. The bacteriostatic thermal stability of the compound against Escherichia coli and Staphylococcus aureus was lower than that of catechin IgY. The bacteriostatic acid and base stability were higher than that of catechin and IgY. The antioxidant activity was catechin, complex, and IgY, in descending order. The antioxidant activity of catechin and complex was significantly higher than that of IgY. At the same concentration, the apparent viscosity of the three samples was complex, IgY and catechin, in descending order. G’ was greater than G” indicating that elastic properties dominate in G”. The G’ and G” values of the complex were higher than those of the other groups. Rheological results indicated that the complex may have high physical stability. This study provides theoretical support for broadening the application field of IgY and suggest its properties change in the machining process. It also provides new ideas for the development of functional foods from poultry eggs. Full article

There is increasing interest in using plant-derived proteins in foods and beverages for environmental, health, and ethical reasons. However, the inherent physicochemical properties and functional performance of many plant proteins limit their widespread application. Here, we prepared pea protein isolate (PPI) dispersions using a combined pH-shift/heat treatment method, and then, prepared PPI-epigallocatechin-3-gallate (EGCG) complexes under neutral conditions. Spectroscopy, calorimetry, molecular docking, and light scattering analysis demonstrated that the molecular complexes formed spontaneously. This was primarily ascribed to hydrogen bonds and van der Waals forces. The complexation of EGCG caused changes in the secondary structure of PPI, including the reduction in the α-helix and increase in the β-sheet and disordered regions. These changes slightly decreased the thermal stability of the protein. With the accretion of EGCG, the hydrophilicity of the complexes increased significantly, which improved the functional attributes of the protein. Optimization of the PPI-to-EGCG ratio led to the complexes having better foaming and emulsifying properties than the protein alone. This study could broaden the utilization of pea proteins as functional ingredients in foods. Moreover, protein–polyphenol complexes can be used as multifunctional ingredients, such as antioxidants or nutraceutical emulsifiers. Full article

The effect of atomic and molecular microfield dynamics on spectral line shapes is under consideration. This problem is treated in the framework of the Frequency Fluctuation Model (FFM). For the first time, the FFM is tested for the broadening of a spectral line by neutral particles. The usage of the FFM allows one to derive simple analytical expressions and perform fast calculations of the intensity profile. The obtained results are compared with Chen and Takeo’s theory (CT), which is in good agreement with experimental data. It is demonstrated that, for moderate values of temperature and density, the FFM successfully describes the effect of the microfield dynamics on a spectral line shape. Full article

Constructing van der Waals (vdW) hetero-structure by stacking different two-dimensional (2D) materials has become an effective method for designing new-type and high-quality electronic and optoelectronic nano-devices. In this work, we designed a 2D As/BlueP vdW hetero-structure by stacking monolayer arsenene (As) and monolayer blue phosphorous (BlueP) vertically, which were recently implemented in experiments, and investigated its structural, electronic, and photocatalytic water splitting properties by using the standard first principles calculation method with HSE06 hybrid exchange-correlation functional. Numerical results show that the As/BlueP vdW hetero-structure is structural robust, even at room temperature. It presents semi-conducting behavior, and the conduction band minimum (CBM) and the valence band maximum (VBM) are dominated by BlueP and As, respectively. The typical type-II band alignment predicts the potential application of the hetero-structure in highly efficient optoelectronics and solar energy conversion. Moreover, the CBM and the VBM straddle the redox potentials of water in acid environment, predicting the possibility of the As/BlueP hetero-structure as a 2D photocatalyst for water splitting. When an in-plane strain is applied, the band edges and, further, the optoelectronic properties of the hetero-structure can be effectively tuned. Especially, when tensile strain is equal to 4.5%, the optical absorption spectrum is effectively broadened in a visible light region, which will largely improve its photocatalytic efficiency, although the pH value of the solution range reduction. This work provides theoretical evidence that the As/BlueP hetero-structure has potential application as a 2D photocatalyst in water splitting. Full article

Developing new thermoelectric materials with high performance can broaden the thermoelectric family and is the key to fulfill extreme condition applications. In this work, we proposed two new high-temperature thermoelectric materials—MgV₂O₅ and CaV₂O₅—which are derived from the interface engineered V₂O₅. The electronic and thermoelectric properties of V₂O₅, MgV₂O₅, and CaV₂O₅ were calculated based on first principles and Boltzmann semi-classical transport equations. It was found that although V₂O₅ possessed a large Seebeck coefficient, its large band gap strongly limited the electrical conductivity, hence hindering it from being good thermoelectric material. With the intercalation of Mg and Ca atoms into the van der Waals interfaces of V₂O₅, i.e., forming MgV₂O₅ and CaV₂O₅, the electronic band gaps could be dramatically reduced down to below 0.1 eV, which is beneficial for electrical conductivity. In MgV₂O₅ and CaV₂O₅, the Seebeck coefficient was not largely affected compared to V₂O₅. Consequently, the thermoelectric figure of merit was expected to be improved noticeably. Moreover, the intercalation of Mg and Ca atoms into the V₂O₅ van der Waals interfaces enhanced the anisotropic transport and thus provided a possible way for further engineering of their thermoelectric performance by nanostructuring. Our work provided theoretical guidelines for the improvement of thermoelectric performance in layered oxide materials. Full article

Dispersion-corrected density functional theory (DFT) calculations reveal that the layered electride of dicalcium nitride (Ca₂N) exhibits stronger interlayer binding interactions but lower interlayer friction behavior than that of traditional layered lubricants weakly bonded by van der Waals (vdW) interactions, such as graphite, h-BN, and MoS₂. These results are attributed to the two-dimensional (2D) homogeneous conduction electrons distribution in the middle of the interlayer space of Ca₂N, which yields a smooth sliding barrier and hence ultralow friction behavior. The interesting results obtained in this study have not only broadened the scope of 2D solid lubricants but also enriched the physical understanding of ultralow friction mechanism for 2D systems. Full article

A method of analysis of experimental spectra for obtaining the plasma parameters is presented and discussed. Based on the coupling of the spectral line-shape code PPP with the genetic algorithm PIKAIA, the proposed method is inspired by natural selection mechanisms resulting in the development of basic genetic operators. The spectra analysis is performed by fitting experimental spectra with synthetic spectral line profiles obtained by using theoretical models and a set of plasma parameters, such as its temperature and electron density. In the present paper, the diagnostic procedure based on a genetic algorithm coupled with the PPP code has been used for the analysis of both hydrogen Balmer-β and He I 492.2 nm lines in the helium plasma created by corona discharge. The broadening of these spectral lines due to the Stark effect has been considered, together with the van der Waals and instrumental broadening. Full article