Structural Properties Research Articles

Investigation of structural properties of Nd3+ doped ZnO to produce capable dye sensitized solar cells

Investigation of structural properties of Nd³⁺ doped ZnO to produce capable dye sensitized solar cells

Synthesis, Characterization, and Applications of Carbon Dots for Determination of Pharmacological and Biological Samples: A Review.

Carbon dots (CDs) are a novel category of carbon-based nanomaterials characterized by their small size, often less than 10 nm. CDs physical, chemical, and optical properties can be tuned using one-pot assembly. Because of their non-toxicity, biocompatibility, chemical and physical responsiveness, photo- and chemical-bleaching resistance, and low cost, nanoparticles have become incredibly versatile. They find various applications in detecting inorganic substances, bio sensing, visualizing cells, studying biological processes in live cells, and aiding in medication delivery. Additionally, CDs exhibit versatility in electronics and energy storage, making them promising candidates for applications in solar cells, light-emitting diodes, and supercapacitors. CDs are more photo stable for hours than typical fluorescent semiconductor quantum dots. Before applying CDs, they must be characterized. Techniques such as UV-VIS spectroscopy, fluorescence spectrophotometry, FT-IR, TEM, XRD, Raman spectroscopy, and NMR are commonly used to assess their photophysical and structural properties. This article review explores the synthesis, characterization applications of CDs in analytical techniques for the determination of various analytes. The article provides a detailed analysis of the different methodologies used to make nanomaterials and devices for the characterization of CDs. It also discusses the challenges that arise when using CDs in analytical techniques for detecting different analytes. The focus of this review is on accurately determining pharmaceutical and biological samples using CDs as sensing probes.

Investigation on electrochemical corrosion behavior and mechanical properties of Fe-nano particles produced by high-energy ball milling technique

Abstract This study focuses on converting iron particles from grinding sludge, after removing impurities, into Fe-nanoparticles using high-energy ball billing. The goal is to examine the corrosion behaviors and mechanical properties of these Fe-nanoparticles. Nanostructured Fe-powder was synthesized through a process involving 10 h of high-energy ball milling, followed by conventional hot pressing and sintering. Structural and microstructural properties were thoroughly examined using techniques such as X-ray diffraction (XRD), optical microscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and elemental diffraction spectroscopy. Upon sintering, SEM and TEM analyses unveiled the formation of a nanostructured alloy within the samples. Notably, the milled sample exhibited high hardness value, measuring at 155 HV. However, it is noteworthy that the un-milled sample demonstrated superior compression strength compared to its milled counterpart. Furthermore, the corrosion behavior of the samples was evaluated through electrochemical corrosion studies. Interestingly, the sample subjected to 10 h of milling (coin number 5) displayed a significantly lower corrosion rate, measuring at 1.3921 mm/year, suggesting enhanced corrosion resistance attributed to the nano structuring process.

Hidden Impurities Generate False Positives in Single Atom Catalyst Imaging.

Single-atom catalysts (SACs) are an emerging class of materials, leveraging maximum atom utilization and distinctive structural and electronic properties to bridge heterogeneous and homogeneous catalysis. Direct imaging methods, such as aberration-corrected high-angle annular dark-field scanning transmission electron microscopy, are commonly applied to confirm the atomic dispersion of active sites. However, interpretations of data from these techniques can be challenging due to simultaneous contributions to intensity from impurities introduced during synthesis processes, as well as any variation in position relative to the focal plane of the electron beam. To address this matter, this paper presents a comprehensive study on two representative SACs containing isolated nickel or copper atoms. Spectroscopic techniques, including X-ray absorption spectroscopy, were employed to prove the high metal dispersion of the catalytic atoms. Employing scanning transmission electron microscopy imaging combined with single-atom-sensitive electron energy loss spectroscopy, we scrutinized thin specimens of the catalysts to provide an unambiguous chemical identification of the observed single-atom species and thereby distinguish impurities from active sites at the single-atom level. Overall, the study underscores the complexity of SACs characterization and establishes the importance of the use of spectroscopy in tandem with imaging at atomic resolution to fully and reliably characterize single-atom catalysts.

Investigating the structural, electronic, and magnetic properties of Cd1-xVxTe: Insights from First-Principles calculations

In our study, we aim to investigate the structural, electronic, and magnetic properties of CdVTe, a diluted magnetic semiconductor with a Cadmium telluride (CdTe) structure. To achieve this, we employ the full potential linear augmented plane wave method implemented in the CASTEP code, which allows us to accurately simulate the behavior of the system. To describe the electronic exchange and correlation effects, we adopt the generalized gradient approximation (GGA) within the density functional theory (DFT) framework. This choice of methodology ensures reliable and accurate calculations of the electronic and magnetic properties of Cd1-xVxTe. Our results reveal that the substitution of Vanadium (V) into the Cadmium (Cd) site of the CdTe lattice does not alter the zinc blende crystal structure, demonstrating the stability and structural integrity of the system. Furthermore, our calculations demonstrate that the introduction of Vanadium impurities leads to spin polarization within the material, resulting in the emergence of a magnetic moment. Notably, we find that a Vanadium concentration of approximately x≈0.12 exhibits the strongest magnetic properties, characterized by a significant magnetic moment. These findings provide valuable insights into the behavior and potential applications of CdVTe as a diluted magnetic semiconductor, shedding light on the interplay between structural, electronic, and magnetic properties in this material.

The Defects Genome of Janus Transition Metal Dichalcogenides.

Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarisation field within the monolayer. While efforts have been made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through High-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (VS and VSe) and double chalcogen vacancy (VS -VSe), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. The overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties. This article is protected by copyright. All rights reserved.

Children with Congenital Heart Diseases Exhibit Altered Deep Gray Matter Structures.

Children with congenital heart diseases (CHDs) have an increased risk of developing neurologic deficits, even in the absence of apparent brain pathology. The aim of this work was to compare quantitative macro- and microstructural properties of subcortical gray matter structures of pediatric CHD patients with normal appearing brain magnetic resonance imaging to healthy controls. We retrospectively reviewed children with coarctation of the aorta (COA) and hypoplastic left heart syndrome (HLHS) admitted to our hospital. We identified 24pediatric CHD patients (17COA, 7HLHS) with normal-appearing brain MRI. Using an atlas-based approach, the volume and apparent diffusion coefficient (ADC) were determined for the thalamus, caudate, putamen, pallidum, hippocampus, amygdala, nucleus accumbens, cerebral white matter, cerebral cortex, and brainstem. Multivariate statistics were used to compare the extracted values to reference values from 100 typically developing children without any known cardiac or neurological diseases. Multivariate analysis of covariance using the regional ADC and volume values as dependent variables and age and sex as co-variates revealed asignificant difference between pediatric CHD patients and healthy controls (p < 0.001). Post-hoc comparisons demonstrated significantly reduced brain volumes in most subcortical brain regions investigated and elevated ADC values in the thalamus for children with CHD. No significant differences were found comparing children with COA and HLHS. Despite normal appearing brain MRI, children with CHD exhibit wide-spread macro-structural and regional micro-structural differences of subcortical brain structures compared to healthy controls, which could negatively impact neurodevelopment, leading to neurological deficits in childhood and beyond.

An Experimental Study on the Dynamic Properties of 3D-Printed Structures with Different Layer Orientations

An Experimental Study on the Dynamic Properties of 3D-Printed Structures with Different Layer Orientations

All-Inorganic Halide Perovskites Boost High-Ranged Figure-of-Merit in Bi0.4Sb1.6Te3 for Thermoelectric Cooling and Low-Grade Heat Recovery.

The all-inorganic halide perovskite CsPbX3 (X = Cl, Br, or I) offers various advantages, such as tunable electronic structure and high carrier mobility. However, its potential application in thermoelectric materials remains underexplored. In this study, we propose a simple yet effective method to synthesize a CsPbX3/Bi0.4Sb1.6Te3 (BST) nanocomposite by sintering a uniformly mixed raw powder. The intrinsic excitation of the BST system is suppressed by exploiting the rich phase structure and tunable electrical transport properties of CsPbX3, and the thermoelectric properties were synergistically optimized. Notably, for CsPbI3, its phase-transition-induced dislocation arrays together with low group velocities drastically reduce thermal conductivity. As a result, the composite achieves an ultrahigh average figure-of-merit (ZT) of 1.4 from 298 to 523 K. The two-pair TE module demonstrates a superior conversion efficiency of 7.3%. This study expands the potential applications of inorganic halide perovskites, into thermoelectrics.

Square-planar Tetranuclear Cluster-based Alkaline Earth Metal-organic Frameworks with Enhanced Proton Conductivity.

Alkaline earth (AE) metal complexes have garnered significant interest in various functional fields due to their nontoxicity, low density, and low cost. However, there is a lack of systematic investigation into the structural characteristics and physical properties of AE-metal-organic frameworks (MOFs). In this research, we synthesized isostructural MOFs consisting of AE4(μ4-Cl) clusters bridged by benzo-(1,2;3,4;5,6)-tris(thiophene-2'-carboxylic acid) (BTTC3-) ligands. The resulting structure forms a truncated octahedral cage denoted as [AE4(m4-Cl)]6(BTTC)8, which further linked to a porous three-dimensional framework. Among the investigated AE ions (Ca, Sr, and Ba), the Ca4-MOF demonstrated good chemical stability in water compared to Sr4-MOF and Ba4-MOF. The N2 adsorption and solid-state UV-vis-NIR absorption behaviors were evaluated for all AE4-MOFs, showing similar trends among the different metal ions. Additionally, the proton conduction study revealed that the Ca4-MOF exhibited ultra-high proton conductivity, reaching 3.52×10-2 S cm-1 at 343 K and 98 % RH. Notably, the introduction of LiCl via guest exchange resulted in an improved proton conduction of up to 6.36×10-2 S cm-1 under similar conditions in the modified LiCl@Ca4-MOF. The findings shed light on the regulation of physical properties and proton conductivity of AE-MOFs, providing valuable insights for their potential applications in various fields.

Structural, Optical, and Thermal Properties of PVA/SrTiO3/CNT Polymer Nanocomposites

Structural, Optical, and Thermal Properties of PVA/SrTiO3/CNT Polymer Nanocomposites

Uncovering the Role of Methylmercury on DNA Lesions at Cytotoxic Concentrations in Glutathione-Depleted Cells: Insights from Experimental and Computational Studies.

Organomercurials (RHg+), especially methylmercury (MeHg+) and ethylmercury (EtHg+), are considered to be more neurotoxic than the inorganic counterpart (Hg2+). They cause massive DNA damage in cells, especially in neurons, where cellular glutathione (GSH) levels are significantly low. However, the mechanism by which RHg+ exerts massive DNA damage at cytotoxic concentrations in brain cells remains obscure. In this study, we investigated the effect of RHg+ on the structural and electronic properties of nucleosides and its effects on DNA damage. The direct interaction of RHg+ with the nucleoside significantly weakens N-glycosidic bonds, decreases the C-H bond energy of sugar moieties, and increases the electrophilicity of the C8-center of purine bases. As a consequence, RHg+-conjugated DNA molecules are extremely labile and highly sensitive to any nucleophiles/radicals present in GSH-depleted cells and, thus, undergo enhanced oxidative and unusual alkylative DNA damage. We also report a functional model of organomercurial lyase, which showed excellent cytoprotective effect against RHg+-induced cytotoxicity; this reverses the activity of glutathione reductase inhibited by MeHgCl and ceases oxidative and alkylating DNA damage. This intriguing finding provides new mechanistic insight into the mode of action of organomercurials in GSH-depleted cells and their adverse effects on individuals with neurodegenerative disorders associated with oxidative stress.

Synthesis, growth, structural, thermal, electrical and optical properties of organic NLO: N’ methyl urea oxalic acid

Synthesis, growth, structural, thermal, electrical and optical properties of organic NLO: N’ methyl urea oxalic acid

Spatiotemporal Characterization of Microstructure Morphology, Mechanical Properties and Bone Remodeling of Rat Tibia Under Uniaxial Compressive Overload Loading.

Bone tissue is subjected to increased mechanical stress during high-intensity work. Inadequate bone remodeling reparability can result in the continuous accumulation of microdamage, leading to stress fractures. The aim of this work was to investigate the characteristics and repair mechanisms of tibial microdamage under several degrees of overload. Also, we aimed at better understanding the effects of overload on the multi-scale structure and mechanical properties of bone. Sixty 5-month female rats were divided into three groups with different time points. Micro-CT was used to evaluate the three-dimensional microstructure, and three-point bending, quasi-static fracture toughness and creep mechanical test were carried out to evaluate the mechanical properties. SEM was used to observe the morphological characteristics of fracture surfaces. Section staining was used to count the microdamage parameters and numbers of osteoblasts and osteoclasts. The microarchitectures of cancellous and cortical bones in the three overload groups showed different degrees of damage. Overload led to a messy crystal structure of cortical bone, with slender microcracks mixed in, and a large number of broken fibers of cancellous bone. The properties associated with the elastic plasticity, fracture toughness, and viscoelasticity of cortical bone reduced in three groups, with that corresponding to day 30 presenting the highest damage. The accumulation of microdamage mainly occurred in the first 14days, that is, the crack density peaked on day 14. Peak-targeted bone remodeling of cortical and cancellous bones occurred mainly between days 14 and 30. The influence of overload mechanical environment on bone quality at different time points was deeply investigated, which is of great significance for the etiology and treatment of stress fractures.

HMGB1: A New Target for Ischemic Stroke and Hemorrhagic Transformation.

Stroke in China is distinguished by its high rates of morbidity, recurrence, disability, and mortality. The ultra-early administration of rtPA is essential for restoring perfusion in acute ischemic stroke, though it concurrently elevates the risk of hemorrhagic transformation. High-mobility group box 1 (HMGB1) emerges as a pivotal player in neuroinflammation after brain ischemia and ischemia-reperfusion. Released passively by necrotic cells and actively secreted, including direct secretion of HMGB1 into the extracellular space and packaging of HMGB1 into intracellular vesicles by immune cells, glial cells, platelets, and endothelial cells, HMGB1 represents a prototypical damage-associated molecular pattern (DAMP). It is intricately involved in the pathogenesis of atherosclerosis, thromboembolism, and detrimental inflammation during the early phases of ischemic stroke. Moreover, HMGB1 significantly contributes to neurovascular remodeling and functional recovery in later stages. Significantly, HMGB1 mediates hemorrhagic transformation by facilitating neuroinflammation, directly compromising the integrity of the blood-brain barrier, and enhancing MMP9 secretion through its interaction with rtPA. As a systemic inflammatory factor, HMGB1 is also implicated in post-stroke depression and an elevated risk of stroke-associated pneumonia. The role of HMGB1 extends to influencing the pathogenesis of ischemia by polarizing various subtypes of immune and glial cells. This includes mediating excitotoxicity due to excitatory amino acids, autophagy, MMP9 release, NET formation, and autocrine trophic pathways. Given its multifaceted role, HMGB1 is recognized as a crucial therapeutic target and prognostic marker for ischemic stroke and hemorrhagic transformation. In this review, we summarize the structure and redox properties, secretion and pathways, regulation of immune cell activity, the role of pathophysiological mechanisms in stroke, and hemorrhage transformation for HMGB1, which will pave the way for developing new neuroprotective drugs, reduction of post-stroke neuroinflammation, and expansion of thrombolysis time window.

Extraction of Heracleum dissectum soluble dietary fiber by different methods: Structure and antioxidant properties.

Heracleum dissectum is rich in nutrients, but there is little research on its soluble dietary fiber (SDF). In this study, SDF from H. dissectum was extracted by enzyme extraction (E-SDF), enzyme chemical extraction (EC-SDF), and fermentation extraction (F-SDF). The composition, molecular weight (Mw), structural characterization, and antioxidant activity of SDF extracted by the three methods were compared. This study showed that different extraction methods lead to differences in their structure. The Mw results showed that F-SDF had the largest Mw, the structure of SDF could be destroyed by enzymatic hydrolysis, and large molecules could be converted into small molecules. The monosaccharide composition analysis showed that the main sugars of E-SDF, EC-SDF, and F-SDF were galacturonic acid and galactose, and the main components of the three SDF samples were hemicellulose hydrolyzed pectin and soluble polysaccharide. Notably, E-SDF had the greatest antioxidant effect at the same concentration. In summary, different extraction methods can affect the structure and antioxidant capacity of H. dissectum SDF, among which E-SDF has potential as a functional food ingredient.

Machine Learning for Polymer Design to Enhance Pervaporation-Based Organic Recovery.

Pervaporation (PV) is an effective membrane separation process for organic dehydration, recovery, and upgrading. However, it is crucial to improve membrane materials beyond the current permeability-selectivity trade-off. In this research, we introduce machine learning (ML) models to identify high-potential polymers, greatly improving the efficiency and reducing cost compared to conventional trial-and-error approach. We utilized the largest PV data set to date and incorporated polymer fingerprints and features, including membrane structure, operating conditions, and solute properties. Dimensionality reduction, missing data treatment, seed randomness, and data leakage management were employed to ensure model robustness. The optimized LightGBM models achieved RMSE of 0.447 and 0.360 for separation factor and total flux, respectively (logarithmic scale). Screening approximately 1 million hypothetical polymers with ML models resulted in identifying polymers with a predicted permeation separation index >30 and synthetic accessibility score <3.7 for acetic acid extraction. This study demonstrates the promise of ML to accelerate tailored membrane designs.

Emulation and evaluation of tumor cell combined chemotherapy in isotropic/anisotropic collagen fiber microenvironments.

The rapid emergence of anisotropic collagen fibers in the tissue microenvironment is a critical transition point in late-stage breast cancer. Specifically, the fiber orientation facilitates the likelihood of high-speed tumor cell invasion and metastasis, which pose lethal threats to patients. Thus, based on this transition point, one key issue is how to determine and evaluate efficient combination chemotherapy treatments in late-stage cancer. In this study, we designed a collagen microarray chip containing 241 high-throughput microchambers with embedded metastatic breast cancer cell MDA-MB-231-RFP. By utilizing collagen's unique structure and hydromechanical properties, the chip constructed three-dimensional isotropic and anisotropic collagen fiber structures to emulate the tumor cell microenvironment at early and late stages. We injected different chemotherapeutic drugs into its four channels and obtained composite biochemical concentration profiles. Our results demonstrate that anisotropic collagen fibers promote cell proliferation and migration more than isotropic collagen fibers, suggesting that the geometric arrangement of fibers plays an important role in regulating cell behavior. Moreover, the presence of anisotropic collagen fibers may be a potential factor leading to the poor efficacy of combined chemotherapy in late-stage breast cancer. We investigated the efficacy of various chemotherapy drugs using cell proliferation inhibitors paclitaxel and gemcitabine and tumor cell migration inhibitors 7rh and PP2. To ensure the validity of our findings, we followed a systematic approach that involved testing the inhibitory effects of these drugs. According to our results, the drug combinations' effectiveness could be ordered as follows: paclitaxel + gemcitabine > gemcitabine + 7rh > PP2 + paclitaxel > 7rh + PP2. This study shows that the biomimetic chip system not only facilitates the creation of a realistic in vitro model for examining the cell migration mechanism in late-stage breast cancer but also has the potential to function as an effective tool for future chemotherapy assessment and personalized medicine.

Effects of dry-heat treatment on amylose content, hydration, structural and pasting properties of Kodo flour for application in breakfast cereal

Effects of dry-heat treatment on amylose content, hydration, structural and pasting properties of Kodo flour for application in breakfast cereal

Self-healing propagation of a longitudinally varying vector optical beam for distance measurement.

Based on the longitudinal manipulation of polarization, a special vector optical beam (VOB) with customized polarization variation in propagation direction can be generated, whose properties and applications remain to be studied. Here, the self-healing propagation behaviors of the longitudinally varying VOB after an opaque object are investigated, and the localized polarization responses on the object distance are revealed. On this basis, characteristic parameters are defined to measure the distance of object, achieving a minimum relative error of 0.63% in a longitudinal range of 300 mm. Besides, the correlations and uncoupling methods of object distance and size are discussed. Our studies open new ways to use the structural properties of VOB and may be instructive for laser measurement.