Structural Properties Research Articles

Effect of heat treatment on the structural and emulsifying properties of copra meal protein: Improving interfacial properties to enhance performance of its Pickering emulsion

This study investigated the impact of different temperatures and durations on the structural and emulsifying properties of copra meal protein. Additionally, the stability of copra meal protein Pickering emulsions was assessed through rheological and interfacial characteristics. Findings revealed a positive correlation between emulsification properties and heating temperature and duration. Thermal aggregates, facilitated by hydrogen bonds, hydrophobic interactions, and disulfide bonds, significantly enhanced surface hydrophobicity. Heat-treated copra meal protein-based Pickering emulsions demonstrate enhanced adsorption at the oil-water interface and resistance to diffusion. The three-phase contact angle increases from 57.7° to 79.8° following heating at 95 °C for 30 min. The addition of NaCl and heating treatment did not affect emulsion particle size or interface adsorption ability. But it improved the rheological properties to varying degrees. These results offer valuable insights for optimizing the physicochemical and functional attributes of copra meal protein in the food industry.

Thermodynamic stability, electronic structure and mechanical properties of Mo-Re binary alloys: A first-principles calculations

Using first-principles calculations, we have systematically studied thermodynamic stability, electronic structure and mechanical properties of Mo-Re binary alloys. The alloying element Re prefers to occupy the substitution position with a formation energy of 0.10 eV in Mo rather than the tetrahedron/octahedron interstitial position. The charge transfers are obviously present between Re and Mo atoms, which can be confirmed by the Bader charge analysis. The density of states (DOS) demonstrates that the d orbitals of Re and Mo atoms are hybridized, revealing that Re and its adjacent Mo atoms can form the directional bond containing covalent components. On the basis of above studies on the most stable occupancy structure, the mechanical quantities (the elastic constants Cij, bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio v, and B/G) have been analyzed for three Mo-Re alloys with the low Re content, which are Mo127Re1, Mo53Re1 and Mo15Re1, respectively. All these mechanical quantities of both Mo127Re1 and Mo53Re1 alloys are nearly the same as that of perfect Mo, while all these mechanical quantities of Mo15Re1 alloy are obviously larger or smaller than that of perfect Mo. This demonstrates that Mo15Re1 alloy has significantly different mechanical characteristics from Mo127Re1 and Mo53Re1 alloys as well as perfect Mo. These results can provide a significant reference for the application of Mo-Re alloys in future fusion fields.

Effects of Cr doping and size reduction on the structural and magnetic properties of α–CoV2O6

We report the effect of Cr-doping on the structural and magnetic properties of powder α–CoV2O6 samples. Samples were synthesized using a wet chemical synthesis method and calcined at temperatures between 350 ℃ and 500 ℃ to promote phase formation. For α–CoV2O6 and Cr-doped α–CoV2O6 samples, a single phase only occurs when the samples are calcined at 450 ℃ and 500 ℃, respectively, as confirmed using powder x-ray diffraction (XRD). Cr-doping results in a compression distortion of the lattice along the c-axis. Transmission electron microscopy (TEM) measurements indicate that Cr-doping causes a reduction in particle size and particle agglomeration. Metamagnetism was observed in field dependence of magnetization, M(μ0H) for α–Co(V1−xCrx)2O6 samples with 0 ≤ x ≤ 0.05. The hysteresis in M(μ0H) curves for μ0H < 5T at 2K indicate that the magnetization is metastable and suggests magnetic irreversibility. Zero-field-cooled (ZFC) and field-cooled (FC) temperature dependence of magnetization, M(T), show antiferromagnetic (AFM) ordering of the α–Co(V1−xCrx)2O6 samples at fields, μ0H ≤ 1T. Increasing field strength to 2.5T causes a transition from the AFM state to a ferrimagnetic (FI) state, and an introduction of spin-glass (SG)-like behavior. At 5T, a transition from the FI state to a ferromagnetic (FM) state and a suppression of SG-like behavior is observed.

Effects of oxygen vacancies on the structural, electronic, and optical properties of the photocatalytic InTaO4 compound

We conducted first-principles calculations based on density functional theory to investigate the impact of the oxygen vacancies on the structural, electronic, and optical properties of the InTaO4 compound. The latter is a famous photocatalytic semiconductor with its optical absorption in the visible range being an object of controversial interpretations. The presence of two types of isolated oxygen vacancies, O1 and O2, occupying 4g(1) and 4g(2) Wyckoff positions respectively, has been simulated within the frame of the supercell approach. Electronic structure and optical absorption (OA) have been calculated using the Becke-Johnson exchange-correlation potential. It is found that the presence of both types of vacancies generates defect states (DS) inside the band gap, primarily involving In-6s and O-2p states. The calculated valence-to-conduction-band band gap (4.25 eV) and DS-to-conduction-band band gap (2.5 eV) closely align with the experimentally determined OA edges for two onsets of InTaO4 absorption. The analysis of the calculated OA spectra leads to the conclusion that only O1 vacancy-induced absorption is consistent with the experimental OA, while O2 vacancy-induced absorption appears absent. This discrepancy probably arises from a higher concentration of O1 vacancies formed during crystal growth, attributed to the fact that the calculated defect formation energy of O1 vacancy is 0.258 eV lower compared to O2 vacancy. Consequently, the photocatalytic activity of InTaO4 is ascribed to intrinsic defects, primarily O1-type vacancies, though the influence of other defects cannot be entirely ruled out.

Structural properties, design strategies, and morphology control of micro/nanoscaled prussian blue and its analogues

Structural properties, design strategies, and morphology control of micro/nanoscaled prussian blue and its analogues

Emerging Nanotechnology for the Treatment of Alzheimer's Disease.

Nanotechnology is a great choice for medical research, and the green synthesis approach is a novel and better way to synthesize nanoparticles. Biological sources are cost-effective, environmentally friendly, and allow large-scale production of nanoparticles. Naturally obtained 3 β-hydroxy-urs-12-en-28-oic acids reported for neuroprotective and dendritic structure are reported as solubility enhancers. Plants are free from toxic substances and act as natural capping agents. In this review, the pharmacological properties of ursolic acid (UA) and the structural properties of the dendritic structure are discussed. UA acid appears to have negligible toxicity and immunogenicity, as well as favorable biodistribution, according to the current study, and the dendritic structure improves drug solubility, prevents drug degradation, increases circulation time, and potentially targets by using different pathways with different routes of administration. Nanotechnology is a field in which materials are synthesized at the nanoscale. Nanotechnology could be the next frontier of humankind's technological advancement. Richard Feynman first used the term 'Nanotechnology' in his lecture, "There is Plenty of Room at the Bottom," on 29th December, 1959, and since then, interest has increased in the research on nanoparticles. Nanotechnology is capable of helping humanity by solving major challenges, particularly in neurological disorders like Alzheimer's disease (AD), the most prevalent type, which may account for 60-70% of cases. Other significant forms of dementia include vascular dementia, dementia with Lewy bodies (abnormal protein aggregates that form inside nerve cells), and a number of illnesses that exacerbate frontotemporal dementia. Dementia is an acquired loss of cognition in several cognitive domains that are severe enough to interfere with social or professional functioning. However, dementia frequently co-occurs with other neuropathologies, typically AD with cerebrovascular dysfunction. Clinical presentations show that neurodegenerative diseases are often incurable because patients permanently lose some neurons. A growing body of research suggests that they also advance our knowledge of the processes that are probably crucial for maintaining the health and functionality of the brain. Serious neurological impairment and neuronal death are the main features of neurodegenerative illnesses, which are also extremely crippling ailments. The most prevalent neurodegenerative disorders cause cognitive impairment and dementia, and as average life expectancy rises globally, their effects become more noticeable.

Simply-prepared hollow covalent organic framework as a dual-function platform for detection and removal of multiple heavy metal ions

Covalent organic frameworks (COFs) show great advantage in heavy metal ions detection and removal due to their large specific surface area, high porosity, excellent stability, and abundant functional sites. While current research primarily focuses on the influence of COF composition on detection and adsorption performance, the influence of COF′s morphology is often overlooked. In this study, a hollow structured TB-HCOF was developed through simple amorphous-to-crystalline transformation strategy involving the reaction between 1,3,5-Tris (4-aminophenyl) benzene (TAPB) and 1,3,5-benzenetricarbaldehyde (BTCA). TB-HCOF combine the advantages of COFs with the unique properties of hollow structure, such as an enlarged surface area, shortened diffusion distance, and easily accessible functional sites. It exhibited exceptional adsorption performance for heavy metal ions with the maximum adsorption capacities of 766.28 mg·g−1 for Pb2+, 759.32 mg·g−1 for Cu2+, and 640.83 mg·g−1 for Hg2+. Additionally, yolk-shell Pt nanoparticles@TB-HCOF was designed as an electrochemical sensing platform for heavy metal ions detection. Thanks to the synergistic effect between TB-HCOF with exceptional adsorption capacity and Pt nanoparticles with remarkable electrical conductivity, the sensor displayed awesome detection performance toward Pb2+, Cu2+ and Hg2+ with low limits of detection of 0.11 ng·L-1. These findings highlight the potential of simply-prepared hollow COFs as a promising material for managing heavy metal ions pollution.

Unravelling the effect of molecular interactions on macroscale properties in Sustainion anion exchange membrane (AEM) under hydrated conditions using MD simulations

Sustainion is an anion exchange water electrolyser membrane that has exhibited a scalable performance. In this work, we present a molecular model for the Sustainion membrane incorporating functionalization of the polymer in order to better mimic experimental conditions. Here in, we present a comprehensive exploration of its structural and transport properties like density, diffusivity and conductivity at various operating hydration levels using molecular dynamics simulations. The density exhibits a non-monotonic trend while the diffusivity showcases a non-linear behavior with hydration. Furthermore, diffusion exhibits an Arrhenius-like dependence on temperature with the activation energies exhibiting a non-monotonic relationship akin to the density. It is concluded that the afore-mentioned properties of the Sustainion membrane are due to the counteracting influence of the enhancement in coordination number, and a reduction in the potentials of mean force of the different atomic pairs in the system. The effect of added salt on Sustainion properties is also determined and collated with experiments. Based on comparison with experiment, we deduce that vehicular diffusion is the predominant mechanism in the diffusion of the chloride ion, while it contributes approximately 15% to the diffusivity of the hydroxide ion.

Preparation and electromagnetic wave absorption of compressible graphene aerogels

In this study, a developed easy-operation method was adopted to generate ultralight and compressible graphene aerogels by using graphene oxide and ammonia. By changing the process parameters, such as reduction temperature, reducing agent content and ammonia concentration, the variation laws of the density and pore size of aerogels were obtained, which aided in realizing the controllable preparation of aerogel structures. The prepared graphene aerogel has good compressive performance, and its density can reach 5.26 mg/cm3. Although it was repeatedly compressed 200 times under a load that was 4000 times as large as its own weight, it maintained its structural integrity and mechanical properties. An ideal model of three-dimensional graphene aerogel was constructed, and the electromagnetic wave absorption performance was simulated using the Computer Simulation Technology (CST) Microwave Studio software. The results showed that when the thickness, pore size and height of the sheet were 1.4, 5 and 14 mm, respectively, an optimal electromagnetic wave absorption effect of −31.08 dB could be obtained. Furthermore, the effects of thickness, pore size and height of the sheet on the electromagnetic wave absorption performance are revealed, which provide a reference for the structural design of aerogels with both compressibility and electromagnetic wave absorption performance.

Bamboo as a natural optimized fiber reinforced composite: interfacial mechanical properties and failure mechanisms

Bamboo is a typical natural fiber-reinforced composite with an optimized distribution of vascular bundles as reinforcement and parenchyma tissues as bio-matrix. The interfacial bonding performance between vascular bundles and parenchyma tissue is critical for the mechanical properties and failure mechanisms of bamboo. This study employed pull-out tests to determine the interfacial shear strength (IFSS) between bamboo vascular bundles and parenchyma tissue and evaluate the critical embedded lengths () of vascular bundles. The effects of embedded vascular bundle lengths on interfacial strength and failure behaviors were also investigated. The results revealed a value of 2.51 mm, lower than the majority of plant fiber-reinforced composite materials, with an IFSS of around 20 MPa, surpassing most artificial bamboo fiber composites. The pull-out process of the vascular bundles involved elasticity, debonding, and sliding friction stage, where debonding energy absorption (DEA) outweighed frictional energy absorption (FEA) and increasing with embedded length. The primary failure features include interfacial debonding, parenchyma tissue ripping, delamination of fiber thin layers, and fiber breakage. Moreover, the parenchyma cells between the two fiber sheaths and at the top of the bamboo block readily detached. The interfacial failure mechanisms of bamboo included debonding, reinforcement, and matrix failure, with the proportions varying as the embedded length increased. Quantitative analysis of the interfaces structure and mechanical properties between vascular bundles and parenchyma tissues could provide a reference for the biomimicry of bamboo structures and the manufacturing of natural fiber-reinforced composite materials.

Biology of Tenascin C and its role in physiology and pathology.

Tenascin-C (TNC) is a multimodular extracellular matrix (ECM) protein hexameric with several molecular forms (180-250 kDa) produced by alternative splicing at the pre-mRNA level and protein modifications. The molecular phylogeny indicates that the amino acid sequence of TNC is a well-conserved protein among vertebrates. TNC has binding partners, including fibronectin, collagen, fibrillin-2, periostin, proteoglycans, and pathogens. Various transcription factors and intracellular regulators tightly regulate TNC expression. TNC plays an essential role in cell proliferation and migration. Unlike embryonic tissues, TNC protein is distributed over a few tissues in adults. However, higher TNC expression is observed in inflammation, wound healing, cancer, and other pathological conditions. It is widely expressed in a variety of human malignancies and is recognized as a pivotal factor in cancer progression and metastasis. Moreover, TNC increases both pro-and anti-inflammatory signaling pathways. It has been identified as an essential factor in tissue injuries such as damaged skeletal muscle, heart disease, and kidney fibrosis. This multimodular hexameric glycoprotein modulates both innate and adaptive immune responses regulating the expression of numerous cytokines. Moreover, TNC is an important regulatory molecule that affects the onset and progression of neuronal disorders through many signaling pathways. We provide a comprehensive overview of the structural and expression properties of TNC and its potential functions in physiological and pathological conditions.

Structural and temperature-dependent photoluminescence properties of NaBaBO3:Ce3+,Tb3+ phosphors synthesized using the combustion method

This study explores the structural and temperature-dependent photoluminescence of Ce3+ and Tb3+ doped NaBaBO3 phosphors, synthesized via combustion. Analysis of their crystal structures confirmed excellent alignment with the standard PDF#98–008-0110. Investigation into both room and low-temperature photoluminescence revealed that the dopants have a significant effect on emission spectra. Ce3+-doped samples exhibited excitation peaks at 275 nm and 358 nm, leading to a primary emission at 419 nm, with enhanced low-temperature emission suggesting reduced non-radiative processes. Tb3+-doped phosphors showed excitation from 250 to 377 nm and emissions from blue to deep red, including strong green emission at 550 nm due to 5D4→7F5 transitions. Optimal doping was found at 1 mol% for Ce3+, while Tb3+ showed increased luminescence up to 3 mol%, with concentration quenching observed beyond these points. The study indicates dipole–dipole interactions dominate Ce3+ concentration quenching, whereas Tb3+ involves both electric dipole and quadrupole interactions. This analysis provides insights into enhancing luminescent efficiency and suggests NaBaBO3:xCe3+,Tb3+ phosphors' potential in advancing white LED technology, highlighting their stable luminescent properties at low temperatures.

Waste hazelnut shell based effective hydrothermal carbon/SnO2 nanoparticles: Towards electrochemical sensing of catechol in green tea, fruit juice, and urine samples

This study focused on the electrochemical detection of catechol (CC), a carcinogenic for humans and a periodic environmental pollutant found in consumed food and beverages and has low degradability and high toxicity in the ecological environment. Also, in this study, for the first time, a new and green electrochemical detection platform was developed for the detection of CC through green carbon material (HZ) recycled from waste hazelnut shells with the hydrothermal carbonization technique (HTC) and SnO2 nanoparticles (NPs). The morphology, surface chemistry, chemical structure, and physicochemical properties of the synthesized green-based functional carbon material and SnO2 NPs were thoroughly investigated and elucidated using different characterization techniques. Thus, a green perspective was contributed to the studies of researchers working on CC detection in designing new types of nanosensors and developing electrode modifications. On GCE with an HZ-SnO2 modification, the effects of pH, the supporting electrolyte, and the scan rate on the electrochemical behavior of CC were investigated. The limit of detection (LOD) of the proposed nanosensor for CC was determined as 8.51 nM and the linearity range was determined as 0.80–80 µM under optimal conditions using adsorptive stripping differential pulse voltammetry (AdsDPV).The developed new type, the green method, has been performed to detect the CC in green tea, fruit juice, and urine samples with sufficient accuracy and precision.

Sm-doped ZnO with enhanced photocatalytic performance toward destruction of RhB

In this work, Sm-doped ZnO was prepared by a Sol-Gel method. The structure, morphology, composition and optical properties of the prepared samples were investigated by X-ray diffraction (XRD), scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), surface photovoltage spectrum (SPS) and X-ray photoelectron spectros­copy (XPS). Sm-doping results in high specific surface area and boosted photogenerated carriers separation efficiency, and produces more active free radicals to participate in the photocatalytic reaction. Photocatalytic activities of the samples toward removal of rhodamine B(RhB) were evaluated under UV light irradiation, the results display that Sm-doped ZnO shows higher photocatalytic activity than the reference ZnO.

Investigation of electronic, elastic, dynamical, thermodynamic and thermoelectric properties of Cobalt based half-Heusler compounds

Heusler compounds have attracted remarkable attention from scientists over the year by virtue of their peculiarity and suitability in multi-functional applications. In the current study, the structural, elastic, dynamical, thermodynamic and thermoelectric properties of CoMSb (M = V, Nb and Ta) half-Heusler compounds were computed. Projector augmented-wave (PAW) pseudopotentials with PBE exchange correlation functional have been used to obtain the results for the studied compounds. The computed elastic constants satisfy the general stability condition based on the cubic symmetry and endorse the ductile nature of the compounds. The CoVSb compound is predicted to be ferromagnetic half-metallic compound while CoNbSb and CoTaSb are non-magnetic compounds. The dynamical properties revealed the dynamical stability in CoVSb and CoTaSb compounds while the imaginary frequency observed at W⟶L⟶Γ predicts instability in CoNbSb compound. The thermodynamic properties for the compounds were reported. The thermoelectric properties were calculated based on the results obtained from electronic structure using semi-classical Boltzmann theory. The ductile nature and the figure of merit computed predict CoMSb (M = V, Nb and Ta) are relatively good for thermoelectric application.

Investigation of superconductivity of A15 type cubic Nb3Os material by using density functional theory

In this study, the structural, elastic, electronic, phonon and electron-phonon interaction properties of A15 type cubic Nb3Os compound were investigated by density functional theory. The lattice constant of this compound was obtained in agreement with experiments, and the investigation of elastic properties revealed its ductile nature. From electronic calculations for Nb3Os, the density of states at Fermi level (N(EF)) was found to be 5.31 states/eV with the largest contribution of Nb 4d orbitals. According to the results obtained from phonon calculations, Nb3Os was found to be dynamically stable in the cubic A15 structure and phonon modes were largely formed by the vibrations of Nb atoms. Using the electronic and phonon properties, we determined the Eliashberg spectral function, which illustrates the electron-phonon interaction. The electron-phonon interaction parameter and average phonon frequency values for Nb3Os were found to be 0.41 and 222.97 K, respectively. The calculated superconducting transition temperature of 1.05 K is in excellent agreement with the experimental value of 1.02 K.

Restoring the electronic properties of epitaxial graphene on SiC substrate by Ar intercalation

Thermal decomposition of 6H-SiC(0001) under an argon atmosphere is a promising technique to fabricate large-scale epitaxial graphene monolayers for electronic applications. In this manuscript, we report on the intercalation of argon, hydrogen and oxygen atoms underneath a graphene buffer layer (BL) on SiC(0001), involving bond formation between the intercalated agent and Si atoms. Density Functional Theory calculations were performed to investigate the atomic structure, stability and electronic properties of quasi free-standing monolayer graphene and bilayer graphene, accomplished by intercalation. According to our results, as the Ar intercalated atoms saturate the silicon dangling bonds in the upper SiC surface, the BL is completely detached from the substrate and transformed into free-standing graphene. Ar intercalation would be hindered by the concurrent and thermodynamically more spontaneous adsorption of Ar atop the graphene layers, resulting in a pronounced decrease of the process efficiency. High Ar-coverage regimes and low kinetic barriers for Ar intercalation might shift the intercalation/adsorption balance. These factors as well as strategies such as ion implantation could be explored to identify more favorable conditions to experimentally test Ar intercalation as a simple method to achieve control of the electronic properties of the BL and help preserve the unique characteristics of graphene.

Encapsulation and characterization of ω-3 medium- and long-chain triacylglycerols microencapsulated with different proteins as wall materials

In this study, ω-3 medium- and long-chain triacylglycerols (MLCTs) microcapsules with excellent performance were obtained using soy protein as the wall component to address the oxidation-related problems of MLCTs. Additionally, the effect of soy, whey, or pea proteins on microcapsules in terms of the changes in their structure and physicochemical properties was investigated. The results showed that the small particle size, low PDI (polydispersity index) and zeta potential, fast adsorption rate, and low interfacial tension of these protein-based samples fabricated through the O/W template method were conducive to maintaining the integrity of microcapsules during spray-drying. The microcapsules, characterized by a spherical shape, exhibited superior encapsulation efficiency of 94.56%, surpassing the findings of previous investigations. Overall, these microcapsules exhibited long-term storage stability and low controllable release rates, which could be utilized as carriers for liposoluble actives.

Structure, Function, and Physicochemical Properties of Pore-forming Antimicrobial Peptides.

Antimicrobial peptides (AMPs), a class of antimicrobial agents, possess considerable potential to treat various microbial ailments. The broad range of activity and rare complete bacterial resistance to AMPs make them ideal candidates for commercial development. These peptides with widely varying compositions and sources share recurrent structural and functional features in mechanisms of action. Studying the mechanisms of AMP activity against bacteria may lead to the development of new antimicrobial agents that are more potent. Generally, AMPs are effective against bacteria by forming pores or disrupting membrane barriers. The important structural aspects of cytoplasmic membranes of pathogens and host cells will also be outlined to understand the selective antimicrobial actions. The antimicrobial activities of AMPs are related to multiple physicochemical properties, such as length, sequence, helicity, charge, hydrophobicity, amphipathicity, polar angle, and also self-association. These parameters are interrelated and need to be considered in combination. So, gathering the most relevant available information will help to design and choose the most effective AMPs.

The structural and optical properties of PVA/CMC copolymer cured by UV irradiation for different times

Poly(vinyl alcohol) (PVA)/carboxymethylcellulose (CMC) blend films with equal amounts (0.25 g) of both polymers were prepared through a simple and low-cost comparative casting method. Then, the PVA/CMC blend films were exposed to ultraviolet (UV) radiation for varied time intervals (1, 12, 26, 32, 40 and 48 h). The UV-irradiation effect on the physical properties of as-prepared films, including the structure, morphology, composite and optical properties (transmittance, absorbance and band gap (E g)), was examined. Field-emission scanning electron microscopy images showed that UV irradiation had a strong effect on the shape of PVA/CMC blend films. The X-ray diffraction patterns showed various crystalline qualities in the microstructure of as-synthesized samples. The Fourier transform infrared spectra showed that the UV-irradiation time and CMC film had a positive impact on the blend polymer structure since covalent connections were formed between CMC and PVA. Furthermore, the analysis results of optical inspections showed that the absorbance of the PVA/CMC films improved with an increment in irradiation time from 1 to 40 h. Important tuning of the E g values of blend films was realized. It showed a slight increase from 4.64 to 4.84 eV with increasing irradiation time from 1 to 40 h. The E g value (3.21 eV), however, displayed an inverted behavior due to an increased irradiation time of 48 h. This reduction could be ascribed to the creation of defects inside the blend band gap. Finally, the physical property modification of PVA/CMC blend film using UV irradiation made it an amazing contender in the optoelectronic field.