Structural Properties Research Articles

The Current Status and Prospects of Poly(Lactic Acid) Applications in Clinical Treatment

Poly(lactic acid) (PLA) is a biodegradable and bio-based polymer that has gained significant attention as an environmentally friendly alternative to traditional petroleum-based plastics. PLA is derived from renewable resources like corn starch or sugarcane through a fermentation process that converts sugars into lactic acid, which is then synthesized into lactic acid. As a bioabsorbable synthetic polyester, PLA has the following benefits, biodegradability, biodegradability, renewable source, non-toxic, reduced greenhouse gas emissions, energy savings. With the emergence of new manufacturing technologies, especially nanomaterial technology, PLA can be endowed with more structural and biological properties. This review discusses the current application of the PLA-based biomaterials in drug delivery systems, medical fixation devices, tissue regenerative engineering scaffolds and Provides viewpoints regarding their prospective utilization.

Combating Aminoglycoside Resistance: From Structural and Functional Characterisation to Therapeutic Challenges with RKAAT.

A comprehensive knowledge of aminoglycoside-modifying enzymes (AMEs) and their role in bacterial resistance mechanisms is urgently required due to the rising incidence of antibiotic resistance, particularly in Klebsiella pneumoniae infections. This study explores the essential features of AMEs, including their structural and functional properties, the processes by which they contribute to antibiotic resistance, and the therapeutic importance of aminoglycosides. The study primarily examines the Recombinant Klebsiella pneumoniae Aminoglycoside Adenylyl Transferase (RKAAT), particularly emphasizing its biophysical characteristics and the sorts of resistance it imparts. Furthermore, this study examines the challenges presented by RKAAT-mediated resistance, an evaluation of treatment methods and constraints, and options for controlling infection. The analysis provides a prospective outlook on strategies to address and reduce antibiotic resistance. This extensive investigation seeks to provide vital insights into the continuing fight against bacterial resistance, directing future research efforts and medicinal approaches.

Influence of CNT Concentrations on Structural and Morphological Properties of PANI-SnO2-CNT Nanocomposite Thin Films and the Sensitivity Performance to Detect E. coli in Water

Influence of CNT Concentrations on Structural and Morphological Properties of PANI-SnO2-CNT Nanocomposite Thin Films and the Sensitivity Performance to Detect E. coli in Water

In Ukrainian

The paper describes the method of obtaining the SiC/porous-Si/Si heterostructure and the study of its structural and morphological properties. The method of obtaining heterostructures consisted of several stages: electrochemical etching of single-crystal silicon p-Si (111), annealing of porous Si in a CO atmosphere. The fabricated structures were characterized using scanning electron microscopy, X-ray spectral microanalysis, X-ray phase analysis, high-resolution diffractometry, X-ray reflectometry, and photoluminescence. The method of high-resolution diffractometry made it possible to assess the state of the SiC/Si(001) system. On the 2Theta-omega diffractograms, in addition to the (111) reflection of the Si substrate in the region of 2 Theta = 35.67, the (111) reflection of the cubic SiC film is observed. This means that the formed SiC film is textured in the (111) growth direction of the silicon substrate. The classical technique of X-ray phase analysis showed the presence of a hexagonal phase in the SiC film. The concentration ratio of cubic to hexagonal phase is 80 % cubic and 20 % hexagonal. The RMS deformation of the lattice (ε) in such a structure is ε = 1∙10–2. The photoluminescence spectra of the SiC films of the experimental samples in most cases consist of narrow and broad bands and extend from the near ultraviolet to the entire visible spectrum. At the same time, in the range of wavelengths corresponding to the energy forbidden zones of hexagonal polytypes and cubic polytypes, a noticeable glow was observed in most of the samples. In some samples, luminescence in the area of hexagonal phases was predominant. In the photoluminescence spectra both at T = 77 K and at T = 300 K, a narrow line at a wavelength of ~ 371 nm is observed.

In Ukrainian

Due to the variety of their forms and properties, silver nanoparticles (AgNPs) are promising for obtaining nanomaterials with various functional applications. Today, regardless of the method of obtaining AgNPs, there is a problem of stabilizing their surface to prevent aggregation, which significantly reduces their activity and prevents uniform distribution during the preparation of nanomaterials. The aim of this work was the synthesis of silver nanoparticles using an oligomeric ionic liquid (OIL) and the study of their structure and antimicrobial properties. In this work, for the first time, an anionic OIL with a hyperbranched structure developed by us was used as a surface stabilizer in the synthesis of AgNPs. The synthesis of AgNPs was carried out by the reduction of Ag ions in the composition of AgNO3 with trisodium citrate in the presence of this OIL. Using the methods ofUV-vis and FTIR spectroscopy, X-ray analysis, electron microscopy and the disc-diffusion method, the peculiarities of the structural organization of AgNPs and their antimicrobial properties were studied. UV-visible spectroscopy data indicate the formation of silver nanoparticles and their spherical or quasi-spherical shape. It was found that there are adsorbed ionic and carbonyl groups on the surface of the formed AgNPs, and the formation of host-guest complexes between OIL and silver ions was revealed using FTIR. The formation of AgNPs and complexes between OIL and silver ions is also confirmed by X-ray diffraction. According to electron microscopy, the size of the synthesized nanoparticles varies from 5 to 16 nm, with an average value of 10.2 nm. This average value is very close to the value of 9.3 nm obtained from the results of X-ray analysis. The synthesized silver nanoparticles showed a very high antimicrobial activity against C. albicans fungi, while the width of the inhibition zone (d) was 34 mm. Also, the AgNPs powder shows very high activity against gram-positive bacteria S. aureus (d = 30 mm) and gram-negative bacteria E. coli (d = 12 mm). The approach developed by us to the synthesis of AgNPs in the presence of OIL as a surface stabilizer with certain functionalization of the latter opens up new opportunities in the synthesis of AgNPs and the preparation of highly dispersed related systems, including functionalized nanocomposite polymer materials with antimicrobial properties.

Genipin crosslinked quaternary ammonium chitosan hydrogels for wound dressings

Bacterial infection can lead to various complications, such as inflammations on surrounding tissues, which can prolong wound healing and thus represent a significant clinical and public healthcare problem. Herein, a report on the fabrication of a novel genipin/quaternized chitosan (CS) hydrogel for wound dressing is presented. The hydrogel was prepared by mixing quaternized CS and genipin under 35 °C bath. The hydrogels showed porous structure (250–500 μm) and mechanical properties (3000–6000 Pa). In addition, the hydrogels displayed self-healing ability and adhesion performance on different substrates. Genipin crosslinked quaternized CS hydrogels showed antibacterial activities against E. coli and S. aureus. The CCK-8 and fluorescent images confirmed the cytocompatibility of hydrogels by seeding with NIH-3T3 cells. The present study showed that the prepared hydrogel has the potential to be used as wound dressing.

EEG Ictal Power Dynamics, Function-Structure Associations, and Epilepsy Surgical Outcomes.

Postoperative seizure control in drug-resistant temporal lobe epilepsy (TLE) remains variable, and the causes for this variability are not well understood. One contributing factor could be the extensive spread of synchronized ictal activity across networks. Our study used novel quantifiable assessments from intracranial EEG (iEEG) to test this hypothesis and investigated how the spread of seizures is determined by underlying structural network topological properties. We evaluated iEEG data from 157 seizures in 27 patients with TLE: 100 seizures from 17 patients with postoperative seizure control (Engel score I) vs 57 seizures from 10 patients with unfavorable surgical outcomes (Engel score II-IV). We introduced a quantifiable method to measure seizure power dynamics within anatomical regions, refining existing seizure imaging frameworks and minimizing reliance on subjective human decision-making. Time-frequency power representations were obtained in 6 frequency bands ranging from theta to gamma. Ictal power spectrums were normalized against a baseline clip taken at least 6 hours away from ictal events. Electrodes' time-frequency power spectrums were then mapped onto individual T1-weighted MRIs and grouped based on a standard brain atlas. We compared spatiotemporal dynamics for seizures between groups with favorable and unfavorable surgical outcomes. This comparison included examining the range of activated brain regions and the spreading rate of ictal activities. We then evaluated whether regional iEEG power values were a function of fractional anisotropy (FA) from diffusion tensor imaging across regions over time. Seizures from patients with unfavorable outcomes exhibited significantly higher maximum activation sizes in various frequency bands. Notably, we provided quantifiable evidence that in seizures associated with unfavorable surgical outcomes, the spread of beta-band power across brain regions is significantly faster, detectable as early as the first second after seizure onset. There was a significant correlation between beta power during seizures and FA in the corresponding areas, particularly in the unfavorable outcome group. Our findings further suggest that integrating structural and functional features could improve the prediction of epilepsy surgical outcomes. Our findings suggest that ictal iEEG power dynamics and the structural-functional relationship are mechanistic factors associated with surgical outcomes in TLE.

Composites with Immobilized Bioactive Spirulina on an Inorganic Substrate (Yellow Clay, Hydroxyapatite, SiO2, TiO2, ZnO).

In order to improve the structural properties of clays and composites of powdered spirulina, clay, nanosilica, hydroxyapatite, TiO2 and ZnO were used as an additive for mechanical processing. As a result, composites with natural nanostructured materials (NNM) are prepared with improved structural properties and bioactivity. The mixtures based on NNM with crystalline kaolinite, clays and admixtures were processed in a knife mill. The materials were characterized using FTIR spectroscopy, nitrogen adsorption and desorption, SEM release of bioactive components (anthocyanin 0,004-0,07 mg/g; chlorophyll 20-29 mg/g), composite toxicity level (below 25%), particle size measurement and surface charge density, zeta potential. Adsorption enthalpies during the formation of an intermolecular complex during the interactions of an anthocyanin molecule with the appropriate component of the composite were also calculated. There are regularities in the characteristics depending on the type of NNM, particle morphology and textural features of solids. The morphological and structural properties of the components changed slighty in the blends because the processing was conducted under relatively low mechanical stress. The morphological, textural and structural characteristics of the composites as well as the transformation to a nanostructured state, assume great bioactive activity of the composites, interesting for practical applications in medicine and cosmetics.

Structural features of heteromeric channels composed of CALHM2 and CALHM4 paralogs.

The CALHM proteins constitute a family of large pore channels that contains six closely related paralogs in humans. Two family members, CALHM1 and 3, have been associated with the release of ATP during taste sensation. Both proteins form heteromeric channels that activate at positive potential and decreased extracellular Ca2+ concentration. Although the structures of several family members displayed large oligomeric organizations of different size, their function has in most cases remained elusive. Our previous study has identified the paralogs CALHM2, 4 and, 6 to be highly expressed in the placenta and defined their structural properties as membrane proteins exhibiting features of large pore channels with unknown activation properties (Drożdżyk et al., 2020). Here, we investigated whether these placental paralogs would form heteromers and characterized heteromeric complexes consisting of CALHM2 and CALHM4 subunits using specific binders as fiducial markers. Both proteins assemble with different stoichiometries with the largest population containing CALHM2 as the predominant component. In these oligomers, the subunits segregate and reside in their preferred conformation found in homomeric channels. Our study has thus revealed the properties that govern the formation of CALHM heteromers in a process of potential relevance in a cellular context.

Disorder induced band gap lowering in kesterite type Cu2ZnSnSe4 and Ag2ZnSnSe4: a first-principles and special quasirandom structures investigation

Quaternary chalcogenides, i.e. Cu2ZnSnS4, crystallising in the kesterite crystal structure have already been demonstrated as potential building blocks of thin film solar cells, containing only abundant elements and exhibiting power conversion efficiencies of about 14.9% so far. However, due to the potential presence of several structurally similar polymorphs, the unequivocal identification of their ground state crystal structures required the application of more elaborate neutron diffraction experiments. One particular complication arose from the later identified Cu–Zn disorder, present in virtually all thin film samples. Subsequently, it has been shown experimentally that this unavoidable Cu–Zn disorder leads to a band gap lowering in the respective samples. Additional theoretical investigations, mostly based on Monte-Carlo methods, tried to understand the atomistic origin of this disorder induced band gap lowering. Here, we present theoretical results from first-principles calculations based on density functional theory for the disorder induced band gap lowering in kesterite Cu2ZnSnSe4 and Ag2ZnSnSe4, where the Cu–Zn and Ag–Zn disorder is modelled via a supercell approach and special quasirandom structures. Results of subsequent analyses of structural, electronic, and optical properties are discussed with respect to available experimental results, and will provide additional insight and knowledge towards the atomistic origin of the observed disorder induced band gap lowering in kesterite type materials.

Improved Thermoelectric Properties of Selenium Functionalized Pedot

AbstractPolymer‐based chalcogenide composites are gaining attention for thermal energy storage thermoelectric (TE) applications due to their high Seebeck coefficient (S) and electrical conductivity (σ), compared to low thermal conductivity of polymers without electrical optimization. This combination can enhance power factor and ZT while suppressing drawbacks. The energy‐filtering effect of polymer/chalcogenide interfaces may also improve TE performance, further enhancing the potential for improved TE applications. In this work, Poly(3,4‐ethylenedioxythiophene) (PEDOT) was functionalized with selenium (Se), and its structural and thermoelectric (TE) properties were studied. The variations of σ and S, with higher percent of Se content, displays a simultaneous rise in both σ and S values, which is noteworthy. The probable reason behind this increment of both σ and S values is due to the improvement in charge transport in the composites due to a percolating network formed between the Se nanoparticles and PEDOT along with the carrier energy filtering interaction between PEDOT and Se. The highest room temperature ZT value obtained is 0.027 for 82 % of Se content in PEDOT, which is comparable with bulk nanostructured organic‐inorganic hybrid composite materials. This work presents an efficient technique for enhancing the TE properties of polymers through inorganic functionalization.

Band-Gap Narrowing and Electric Transport Regulation of Hybrid Perovskites via Pressure Engineering.

Lead-free organic-inorganic hybrid perovskites are one class of promising optoelectronic materials that have attracted much attention due to their outstanding stability and environmentally friendly nature. However, the intrinsic band gap far from the Shockley-Queisser limit and the inferior electrical properties largely limit their applicability. Here, a considerable band-gap narrowing from 2.43 to 1.64 eV with the compression rate up to 32.5% is achieved via high-pressure engineering in the lead-free hybrid perovskite MA3Sb2I9. Meanwhile, the electric transport process changes from the initial interaction of both ions and electrons to only the contribution of electrons upon compression. The alteration in electrical characteristics is ascribed to the vibration limitation of organic ions and the enhanced orbital overlap, resulting from the reduction of the Sb-I bond length through pressure-induced phase transitions. This work not only systematically investigates the correlation between the structural and optoelectronic properties of MA3Sb2I9 but also provides a potential pathway for optimizing electrical properties in lead-free hybrid perovskites.

Protein complex heterogeneity and topology revealed by electron capture charge reduction and surface induced dissociation.

We illustrate the utility of native mass spectrometry (nMS) combined with a fast, tunable gas-phase charge reduction, electron capture charge reduction (ECCR), for the characterization of protein complex topology and glycoprotein heterogeneity. ECCR efficiently reduces the charge states of tetradecameric GroEL, illustrating Orbitrap m/z measurements to greater than 100,000 m/z. For pentameric C-reactive protein and tetradecameric GroEL, our novel device combining ECCR with surface induced dissociation (SID) reduces the charge states and yields more topologically informative fragmentation. This is the first demonstration that ECCR yields more native-like SID fragmentation. ECCR also significantly improved mass and glycan heterogeneity measurements of heavily glycosylated SARS-CoV-2 spike protein trimer and thyroglobulin dimer. Protein glycosylation is important for structural and functional properties and plays essential roles in many biological processes. The immense heterogeneity in glycosylation sites and glycan structure poses significant analytical challenges that hinder a mechanistic understanding of the biological role of glycosylation. Without ECCR, average mass determination of glycoprotein complexes is available only through charge detection mass spectrometry or mass photometry. With narrow m/z selection windows followed by ECCR, multiple glycoform m/z values are apparent, providing quick global glycoform profiling and providing a future path for glycan localization on individual intact glycoforms.

Doctor Blade Casting of Thin Films Containing Different Concentrated Endemic Plant Extracts: Determination of Structure and Optical Properties

This study provides a thorough properties of the optical analysis of the thin films which produced from Astragalus tokatensis Fisch., Helichrysum noeanum Boiss. and Stachys huber-morathii R. Bhattacharjee extracts. Methanol extracts of plants were obtained via Soxhlet extractor. The highest extract yield (10.10%) was determined in H. noeanum. Doctor blade coating method is used to make thin film layer on glass substrate. The optical behavior of the deposited films is tested by means of he UV-vis-near IR absorbance and transmittance characterization. It is found that the maximum transmittance spectra reaches nearly to a value of 90 % for A. tokatensis sample. Significantly, all the samples display same optical absorbace spectra behavior. Energy band gaps of the films are presented based on Tauc relation and were found to be in the range between 3.68-3.81 eV. Besides, the analysis of functional groups available in the materials is broadly studied by Fourier transform infrared (FT-IR) spectroscopy. FT-IR measurement also confirms that all produced films have carbohydrate pattern. These findings demonstrate a cost-efficient approach for the production of thin films with plant extraction, and open a new perspective on the potential applications of optoelectronic devices.

Two-stage feature selection for machine learning-aided DFT-based surface reactivity study on single-atom alloys

This paper presents a feature-centric strategy for predicting adsorption energies of key CO2 reduction reaction (CO2RR) adsorbates, CO and H species, utilizing density functional theory-based calculations for eight adsorption sites and considering alloying effects of nine transition metals at single-atom concentrations. Here, we explore a class of materials consisting of a majority host metal where individual atoms of a different element are dispersed called single-atom alloys (SAA). A total of eight feature selection methods are assessed within Gradient Boosting Regression and Linear Regression models. This study proposes a practical and effective two-stage approach that narrows down the initial 86 features to subsets of 10 and 7 for CO and H adsorption energy predictions, respectively, with the arithmetic mean of valence electrons (VE-am) feature consistently emerging as highly influential, validated through permutation and Shapley additive explanations-based feature importance analyses. The models exhibit robust performance on unseen data, indicating their generalization capability. The findings emphasize VE-am as a potential key machine learning feature for CO2RR on SAA surfaces and underline the effectiveness of the feature-centric approach in understanding feature impacts in machine learning models for CO2RR on SAA systems. Additionally, while other features based on structural, electronic and elemental properties may not individually impact the model significantly, their collective contribution plays a vital role in achieving more accurate adsorption energy predictions.

Effect of tin doping on the structural, optical, and dielectric properties of unintentionally β-Ga2O3 single crystal

This paper studied the structural, optical, electrical, and dielectric properties of the undoped and 0.05 mol% Sn-doped β-Ga2O3 single crystals through comprehensive characterizations by x-ray diffraction (XRD), Raman scattering, Optical transmittance spectroscopy, x-ray photoelectron spectroscopy (XPS), Ultraviolet photoelectron (UPS) spectroscopy, and dielectric measurements. The optical bandgap decreases as Sn content increases. The results of XPS showed that Sn atoms were successfully added to the host β-Ga2O3 crystal. The position of the Fermi level of 0.05 mol% Sn-doped β-Ga2O3 is calculated to be 2.56 eV above the valence band and 1.85 eV beneath the conduction band. Also, the computed value of the work function of 0.05% mole Sn-doped β-Ga2O3 is 4.53 eV. AC conductivity increases, while dielectric loss and dielectric constant decrease with increasing frequency.

Accurate detection of subsurface microcavity by bimodal atomic force microscopy

Subsurface detection capability of bimodal atomic force microscopy (AFM) was investigated using the buried microcavity as a reference sample, prepared by partially covering a piece of highly oriented pyrolytic graphite (HOPG) flake with different thickness on a piece of a cleaned CD-R disk substrate. This capability can be manifested as the image contrast between the locations with and without the buried microcavities. The theoretical and experimental results demonstrated that the image contrast is significantly affected by the critical parameters, including the second eigenmode amplitude and frequency as well as local structural and mechanical properties of the sample itself. Specifically, improper parameter settings generally lead to incorrect identification of the buried microcavity due to the contrast reduction, contrast reversal and even disappearance. For accurate detection, the second eigenmode amplitude should be as small as possible on the premise of satisfying the signal-to-noise ratio and second eigenmode frequency should be close to the resonance frequency of the cantilever. In addition, the detectable depth is closely related to microcavity dimension (thickness and width) of the HOPG flake and local stiffness of the sample. These results would be helpful for further understanding of the detection mechanism of bimodal AFM and facilitating its application in nano-characterization of subsurface structures, such as the micro-/nano- channels to direct the flow of liquids in lab-on-a-chip devices.

The Cohesive Interactions in Phenylimidazoles.

This work presents a comprehensive study exploring the thermodynamics of the solid phase of a series of phenylimidazoles, encompassing experimental measurements of heat capacity, volatility, and thermal behavior. The influence of successive phenyl group insertions on the imidazole ring on thermodynamic properties and supramolecular behavior was thoroughly examined through the evaluation of 2-phenylimidazole (2-PhI), 4-phenylimidazole (4-PhI), 4,5-diphenylimidazole (4,5-DPhI), and 2,4,5-triphenylimidazole (2,4,5-TPhI). Structural correlations between molecular structure and thermodynamic properties were established. Furthermore, the investigation employed UV-vis spectroscopy and quantum chemical calculations. Additive effects arising from the introduction of phenyl groups were found through the analysis of the solid-liquid and solid-gas equilibria, as well as heat capacities. A good correlation emerged between the thermodynamic properties of sublimation and the molar volume of the unit cell, evident across 2-PhI, 4,5-DPhI, and 2,4,5-TPhI. In contrast to its isomer 2-PhI, 4-PhI exhibited greater cohesive energy due to the stronger N-H···N intermolecular interactions, leading to the disruption of coplanar geometry in the 4-PhI molecules. The observed higher entropies of phase transition (fusion and sublimation) are consistent with the higher structural order observed in the crystalline lattice of 4-PhI.

Structural and decay properties of even–even trans-lead nuclei

A systematic study of the ground-state properties of even–even Po, Rn, Ra and Th isotopes is conducted using the self-consistent Skyrme-Hartree–Fock–Bogoliubov (HFB) theory. Different Skyrme interactions are employed in the study. The bulk properties such as binding energy, two-neutron separation energies, two-proton separation energies and neutron skin thickness are investigated. The obtained results from the Skyrme-HFB formalism are compared with the calculated results from the Finite Range Droplet Model (FRDM) and the available experimental data. Our theoretical values were found to be consistent with their counterparts. In addition, the density-dependent cluster model is utilized to estimate [Formula: see text]-decay half-lives. A good agreement is achieved between the calculated results and the recent experimental data.

Bicone nanoflower evolution and multi-peak emission of polymer caped Cu doped ZnO.

A low-temperature polymer-assisted wet chemical method was used to synthesise Cu-doped ZnO bicone nanoflowers at three different PEG concentrations.The effects of PEG concentration on the structural, morphological and optical properties of Cu doped ZnO nanostructures were studied. X-ray diffraction studies revealed that the as-synthesized ZnO nanostructures are highly crystalline with a hexagonal wurtzite phase. The scanning electron microscopy (SEM) analysis showed that the prepared nanostructures have bicone-nanoflower morphology and PEG concentration has strongly influenced the size as well the shape of nanoflowers. The surface passivation effect of PEG on the band gap energies was studied by analysing UV -visible spectra of all the samples. The room-temperature fluorescent spectra of all the nanoflowers showed multiple peak emissions, both in the ultra-violet and visible regions, with varying intensities.These recasted multiple peaks are attributed to the morphological modification caused by the PEG addition.&#xD.