Peak Position Research Articles

Elucidating the Impact of Mn-Fe Substitution on The Crystal Structure of LiMn(x)Fe(1-x)PO4 Solid Solutions: A Theoretical Study

Abstract This study generated crystallography information files (CIF) to synthesize LiMn(x)Fe(1-x)PO4 solid solutions, with the Mn to Fe substitution ratio (x) ranging from 0 to 1 in 0.1 increments, guided by Vegard’s law, utilizing crystallography software. The investigation focused on how this substitution influences key structural parameters and properties within the Mn-Fe Olivine system. Specifically, it examined variations in lattice parameters, unit cell volume, cell density, and Theoretical capacity attributable to the substitution factor. Furthermore, X-ray diffraction (XRD) patterns, predicted using mathematical models through the same software, provided insights into structural changes. Notably, the XRD analysis revealed a progressive shift in peak positions and an increase in peak intensities corresponding to the substitution level. These observations were linked to the altered lattice parameters resulting from the introduction of ions with varying ionic radii, and an enhanced electron density stemming from the increased presence of Fe. This comprehensive analysis underscores the significant impact of Mn-Fe replacement on the microstructural characteristics and electron density of the olivine system, offering valuable insights into material design and optimization in the context of energy storage materials.

Synthesis and Characterization of LaMnO3 Prepared by Hydrothermal Synthesis Method

Abstract LaMnO3 powders were prepared by hydrothermal synthesis method by varying citric acid to metal ions. The ratio of citric acid to metal ions is one of the parameters that have an affect on purity of LaMnO3 prepared by hydrothermal method. It is necessary to control the parameter to obtain the good quality of the final product of LaMnO3. LaMnO3 with variation molar ratio of citric acid to metal ion (CA/M) of 0, 1 and 4 were prepared. To determine the morphology, crystall structure, and phase composition, the powders were characterized by Scanning Electron Microscopy (SEM), Energy Dispersive Spectroscopy (EDS) and X-Ray Diffraction (XRD) techniques. The obtained results revealed that the morphology of sample CA/M = 0 has rod-like shape, CA/M = 1 was in the formed of irregular fine particles that stuck together and formed agglomerates, while the spherical morphology with various diameters were formed in the sample CA/M = 4. The XRD analysis demonstrated that sample CA/M = 1 had a single phase while in sample CA/M = 0 and CA/M = 4 others phase were detected such as La (OH)3 and La2O3. There was a change in crystall structure of the LaMnO3 phase in each sample due to the presence of citric acid. The peaks position in sample CA/M = 0, 1, dan 4 exhibit orthorhombic, rhombohendral and cubic structure with space group of Pnma, R -3c and Pm-3m respectively.

The effect of water molecule configurations on the type of core ionized site: O1s core ionization of ascorbic acid in water

The analysis of photoelectron spectra can be a complex and uncertain process, primarily due to the overlap of the peaks in the spectra. This overlap can lead to inaccuracies in the reported ionization energies derived from the binding energy positions of the visible peaks. This constraint explains the absence or inaccurate reporting of ionization energy values for certain biomolecules in the articles. Reliable theoretical methods are required for the interpretation of experimental results. In the present work, the overlap of photoelectron spectrum peaks is of particular importance, given the similarity between the molecular oxygen signatures of ascorbic acid (AA) and water. We used the SAC-CI method, based on the ONIOM model, to examine how the first coordination shell of water molecules affected the O1s core ionization energy of AA at 298 and 350 K temperatures. Our investigation shows that water’s photoelectron spectrum covers the O1s spectrum of AA.

Modulation of electronic and thermal properties of boron phosphide nanotubes under electric and magnetic fields

This work theoretically investigates the thermoelectric properties of boron phosphide nanotubes (BPNTs) using the tight-binding model, Green function method, and Kubo formalism, focusing on a zigzag BPNT with indices (20, 0). The tight binding parameters obtained by matching its band structure with calculated density functional theory band structure. The study examines the effects of transverse electric fields and axial magnetic fields on various physical properties, such as band structure, density of states (DOS), heat capacity, magnetic susceptibility, and other thermoelectric properties. BPNTs consistently show semiconducting properties with a nearly 1 eV direct band gap. The electronic properties of BPNTs are significantly affected by applied electric field, which at very strong strengths can induce a semiconducting to metallic phase transition. In contrast, the magnetic field leads to the splitting of energy bands, especially around the Fermi level. The DOS also changes with the electric field, including variations in the position, intensity, and number of DOS peaks. The thermal properties and thermoelectric performance of BPNTs are temperature-dependent. Increasing of excited electrons thermal energy cause more occupation of high energy levels in the conduction bands. The electric field further enhances the thermal properties of BPNTs by modifying their electronic properties and reducing the band gap. Stronger electric fields cause a noticeable enhancement in the BPNTs thermal properties because it is increasing the concentration of excited charge carriers. This aspect is crucial for improving the thermoelectric efficiency of BPNTs, making them more competitive for practical applications.

Design and performance analysis of integrated sensing and communication scheme based on LoRa signals

LoRa (Long Range) has garnered widespread adoption in Internet of Things (IoT) communications due to its extensive transmission range and robust resistance to interference. Furthermore, its capability to linearly discern deviations across both frequency and time domains renders it an ideal signal for sensing applications. Consequently, this article proposes an Integrated Sensing and Communication (ISAC) scheme based on the LoRa signal. On the communication side, while the modulation and demodulation processes of the LoRa signal are currently kept confidential, this article has theoretically derived its principles and further implemented the communication functionality of LoRa through experimental simulations. On the sensing side, through theoretical derivation and experimental simulation, the influence of different modulation information on the peak amplitude and position of pulse compression was analyzed. Two signal processing schemes are proposed to overcome the impact of modulation information, thereby enabling the sensing function. The communication and sensing performance of the proposed ISAC scheme was evaluated. Experimental results demonstrated that, even in low signal-to-noise ratio (SNR) environments, the communication function maintained a low bit error rate (BER), while the sensing function achieved a high target detection rate, both of which exhibited excellent performance.

Microwave absorption properties of ytterbium substituted X-type ferrite in P-, L-, S-, and C-band

Ba1.5Sr0.5Zn2Fe28-xYbxO46 (x = 0.00, 0.07, 0.14, 0.21, and 0.28) hexaferrite were synthesized via sol-gel auto-combustion route to investigate the microwave absorption performance in different frequency bands. The structure has a single phase, and the variation in lattice parameter was observed due to Yb-content as host iron Fe3+ and substituted Yb3+ having different ionic radii. Microwave absorbing materials (MAMs) need to be lightweight, and the maximum crystallite size of prepared material is 41 nm. The physical properties vary with substitution, and the X-ray density value is higher than the bulk density, and the porosity of the prepared sample increases when the bulk density decreases. Micro-strain values are inverse to the crystallite size because Yb3+ has larger ionic radii than Fe3+. Rietveld refinement of the XRD patterns was conducted with a lower significance value. FTIR bands observed between 414 and 500 cm−1 are present due to iron-oxygen bond stretching and bending vibrations at octahedral and tetrahedral lattice sites. The cation distribution is highly responsible for the peak position of octahedral and tetrahedral sites—the dielectric constant increases with frequency because of dipole, interfacial, and electronic/atomic polarization. AC conductivity is very low, reflecting that the material can be used as a dielectric medium in the microwave frequency range's L, S, and C bands. The best MAM among all prepared materials is Ba1.5Sr0.5Zn2Fe27.72Yb0.28O46 which can be used for global positioning systems, weather radar, and satellite feeds as it has an excellent dielectric loss, remarkable tangential loss, and the reflection loss in P-, L-, S-, and C-bands. Other real-life application of all prepared materials are multi-layer chip inductor and longitudinal media recording.

Temperature Dependent Optical Properties of Ultrathin InAs Quantum Well

Temperature-dependent photoluminescence (TDPL) and time-resolved photoluminescence (TRPL) of ultrathin InAs quantum wells (QWs) in GaAs matrix have been investigated to understand the optical properties of carriers. Samples containing different thicknesses of InAs (0.5, 0.75, 1, 1.2, 1.4 monolayers) have been used for this study. The PL peak position of InAs with temperature does not follow the Varshni model at low temperatures. The activation energy (EA) of these QWs has been calculated from TDPL. As expected, the thinnest QW sample (0.5 monolayer) results in the smallest EA of 23 meV, whereas the thickest QW sample (1.4 monolayer) results in the highest EA of 79 meV. Carrier lifetime has been calculated from TRPL measurement for varying temperatures. At 10 K, the carrier lifetime increased almost linearly from 250 to 800 ps with the InAs QW thickness. Thicker InAs QW results in a longer carrier lifetime, which has been explained by the carrier escape model. Higher temperatures resulted in a decrease in carrier lifetime, which suggests carrier escape is dominating the temporal decay behavior.

Nanoscale Synergy: Unveiling Gas Sensing Paradigms Through First Principles Exploration of Vertical Hexagonal Boron Nitride/Graphene Heterostructures

Modern civilization relies on rapid and accurate gas molecule identification at low concentrations for environmental surveillance, civilian security, healthcare evaluation, and inside atmospheric control. Density functional theory simulations are used to study the adsorption of CH4, CO2, PH3, N2O, NH3, O3, and SO2 gas molecules on a vertical hexagonal boron nitride/graphene heterostructure using the CASTEP code. Negative adsorption energy is only detected for NH3, O3, and SO2 gases. Our adsorption energy measurements show that the heterostructure is sensitive to NH3, O3, and SO2 gas molecules but insensitive to other gas molecules, as shown by the positive results. Further electrical and optical properties are only performed on gas‐adsorbed structures. It is found that the pure heterostructure acts like a semiconductor and has a band gap of 1.742 eV, which changes when gas is absorbed. Each of the structures has high absorption coefficients in the UV region, making them promising candidates for optoelectronic devices. The determination of the adsorbed gas type can be achieved by measuring the peak intensity and peak position of reflection or absorption. Heterostructures exhibit superior sensing capabilities for NH3 compared to other gases because of their enhanced adsorption energy, distinctive electrical band gap, and notable optical characteristics.

Спектрометрія 90Sr

A spectroscopic method has been developed based on measuring of beta-spectra, which takes into account the physico-chemical state of the investigated objects and the instability of electronic systems in field conditions. This method allows for the investigation of the 90Sr and 137Cs concentration in various objects with a change in the 137Cs/90Sr ratio from 1 to 100 with an error of better than 20 %. A methodology has been developed that takes into account the change in the density of the inanimate objects and is based on shifting of the peak position of the conversion electrons from the 137Cs decay. The verification of the methodology compared to radiochemical measurements of 90Sr in soil samples showed complete agreement within 10 - 15 %, with a change of the activity in the samples by four orders of magnitude.

Highly sensitive biosensors for real-time monitoring of histamine at acupoint PC6 in rats based on graphene-modified acupuncture needles.

Acupoints are the local initial response sites of acupuncture therapeutic effects. As a biomarker, histamine is released into the acupoint region and plays its role concurrently as acupuncture needles are inserted into acupoints. Hence, real-time monitoring of histamine at acupoints is important to elucidate the effectiveness of the acupoint-activation process in acupuncture. Therefore, we developed highly sensitive acupuncture/Au particles/graphene biosensors by electrodeposition, brushing, and annealing methods based on bare acupuncture needles. We achieved a histamine detection limit of approximately 4.352 (±3.419) × 10-12 mol L-1 and good sensitivity of approximately 6.296 (±3.873) μA μM-1, with satisfactory specificity, repeatability, and stability in vitro, rendering them more competitive and suitable for real-time monitoring in vivo without causing additional damage. Subsequently, we conducted real-time histamine monitoring at non-acupoint and acupoint PC6 in rats, respectively. Our results showed minimal changes at the non-acupoint, whereas a trend of initial increase followed by a decrease was observed at acupoint PC6. The change in histamine concentration at acupoint PC6 reflected its involvement in the acupoint-activation procedure. Moreover, its peak position at ∼18 min could provide guidance for optimizing needle retaining time for maximum therapeutic effect. This work presents the first real-time in vivo monitoring of histamine at acupoints with high sensitivity and underscores the specificity of histamine release between non-acupoint and acupoint PC6, demonstrating great potential for elucidating the acupoint-activation mechanisms in acupuncture. Additionally, this work expands the application of nanomaterials in the integration of medicine and engineering, which is an important aspect of the future development of materials science.

Biocompatibility and Haemocompatibility Assessments of RBC with Polymeric Coated Cardiac Stent.

The current investigation was conducted to evaluate the biocompatibility and hemocompatibility of polymeric-coated cardiac stents. Coronary stents are typically small wire mesh tubes that are used to open arteries that are obstructed over time as a result of the buildup of fat, cholesterol, or other materials. A 10 milliliter isolated blood red blood cell was obtained using the Prozeta cobalt chromium coronary stent, which had the following specifications: stent length = 18 mm, strut thickness = 0.065 mm, expansion range = 2.25 mm to 4.00 mm, and burst pressure = 6ATM. Using an R&D coating equipment, polyethylene glycol (PEG) polymers were applied to the coronary stent. Assessments of the polymeric-coated cardiac stent’s biocompatibility and hemocompatibility were conducted using various evaluation criteria. CAD software has been used to help with the stent’s modeling. According to the supplied catalog, the strut’s thickness and width are calculated to be 0.065 mm and its length is 18 mm. The histology of RBC in an isolated sample (polymer coated on stent) found at 2000 Rx was examined using a motic microscope. Using a UV-visible spectrophotometer set to 414 wave length, a 10µg/ml solution of RBC in distilled water was scanned at 200–500 nm to measure the UV absorption maximum. The absorbance was found to be 0.8312 nm. An FTIR analysis of RBC reveals absorptions that include bending and stretching vibrations. Peak Position was discovered at wave numbers 3661.76, 1684.62, 1547.98, 1472.07, 1278.06, and 841.98. Using SEM the surface morphology of RBC was study and it was found the measurements 6.1, 4.2, 3.3, 3.2, 3.1, and 2.2 µm in diameter with standard error 0.548584. It has been determined that PEG-coated material demonstrated significant outcomes that resulted in coronary stent that was both biocompatible and hemocompatible of polymeric-coated cardiac stent, which is a step towards altering the treatment regimen.

Effect of Leaving Centrosymmetric Character on Spectral Properties in Mono-, Bi-, and Triphotonic Absorption Spectroscopies.

Numerical simulations of the absorption bands of photoswitch E-o-tetrafluoroazobenzene in DMSO solution under one-, two-, and three-photon absorption conditions combined with the analysis of the behavior of transition probability under distortion of planarity reveal many similarities between the mono- and triphoton spectroscopic behaviors with a two-photon spectrum being set apart. The position of the absorption peak for the studied nπ* and ππ* transitions appears shifted to lower energies (longer wavelengths) than the conventional estimate based on vertical excitation from the ground-state potential energy minimum.

BP-Diff: a conditional diffusion model for cuffless continuous BP waveform estimation using U-Net.

Continuous monitoring of blood pressure (BP) is crucial for daily healthcare. Although invasive methods provide accurate continuous BP measurements, they are not suitable for routine use. Photoplethysmography (PPG), a non-invasive technique that detects changes in blood volume within the microcirculation using light, shows promise for BP measurement. The primary goal of this study is to develop a novel cuffless method based on PPG for accurately estimating continuous BP.
Approach. We introduce BP-Diff, an end-to-end method for cuffless continuous BP waveform estimation utilizing a conditional diffusion probability model combined with a U-Net architecture. This approach takes advantage of the stochastic properties of diffusion models and the strong feature representation capabilities of U-Net. It integrates the continuous BP waveform as the initial status and uses the PPG signal and its derivatives as conditions to guide the training and sampling process.
Main results. BP-Diff was evaluated using both uncalibrated and calibrated schemes. The results indicate that, when uncalibrated, BP-Diff can accurately track BP dynamics, including peak and valley positions, as well as timing. After calibration, BP-Diff achieved highly accurate BP estimations. The mean absolute error (MAE) of the estimated BP waveforms, along with the systolic blood pressure (SBP), diastolic blood pressure (DBP), and mean arterial pressure (MAP) from the calibrated BP-Diff model, were 2.99 mmHg, 2.6 mmHg, 1.4 mmHg, and 1.44 mmHg, respectively. Consistency tests, including Bland-Altman analysis and Pearson correlation, confirmed its high reliability compared to reference BP. BP-Diff meets the American Association for Medical Instrumentation (AAMI) standards and has achieved a Grade A from the British Hypertension Society (BHS).
Significance. This study utilizes PPG signals to develop a novel cuffless continuous BP measurement method, demonstrating superiority over existing approaches. The method is suitable for integration into wearable devices, providing a practical solution for continuous BP monitoring in everyday healthcare.

Lognormal mode dissociation method based on intrinsic characteristics of aerosol size distribution

Aerosols significantly affect the transmission of optical signals in the atmosphere, necessitating accurate atmospheric models for the performance evaluation of electro-optic devices. Aerosol size distribution is a critical parameter in these models, and the lognormal function is commonly used to mathematically represent it. This study aims to handle the lack of a solid criterion for determining the number of lognormal modes and introduces an improved scheme that leverages the characteristics of the second derivative (SD) of the Gaussian curve to identify the mode amount and to initialize mode parameters for fitting. The optimization problem is solved using a genetic algorithm, incorporating a goodness-of-fit index to determine the presence of spurious modes. For aerosol size distributions characterized by a single Gaussian peak, mode parameters such as mode radius and width can be straightforwardly identified through the positions of peaks and roots on the SD curve. However, the original mode dissociation method may overlook potential modes in distributions composed of superimposed Gaussian peaks. Numerical tests indicate that such oversights can result in substantial errors in calculating the aerosol extinction coefficient, with relative errors exceeding 100%. The proposed scheme significantly enhances the accuracy of mode dissociation in aerosol size distribution, reducing errors in aerosol extinction coefficient calculations by approximately 40% when applied to data from the Aerosol Robotic Network (AERONET). An additional benefit of this method is its ability to constrain the number of lognormal modes in an aerosol size distribution. Results from applying this scheme to data from selected AERONET sites reveal that over half of the size distributions consist of more than two lognormal modes, highlighting the effectiveness of the proposed approach in capturing complex aerosol behaviors.

Electron–photon–phonon interactions in Dirac semimetals: Magneto-optical absorption and mobility analysis

We study the magneto-optical properties of Dirac semimetal (DSM) slabs with particular emphasis on Cd3As2 through electron–photon–phonon interactions, focusing on the magneto-optical absorption coefficient (MOAC) and full-width at half maximum (FWHM). Studying the Landau level (LL) energy of DSMs in the (xy) plane and the z-direction revealed a unique deviation from the square root dependence on the magnetic field, distinguishing DSMs from other semiconductors. At high magnetic fields, the electron–hole symmetry in the LL spectrum is broken, indicating a topological phase in DSMs. For undoped DSMs, MOAC is driven by interband transitions, with peaks from one-photon absorption being smaller and positioned to the left of two-photon ones. Increasing the magnetic field increases peak values. FWHM for one- and two-photon processes increases with the magnetic field and follows a T dependence on temperature. In doped DSMs, both intraband and interband transitions occur, with new interband peaks emerging at higher temperatures near the Fermi energy. Increased electron density shifts the peak position slightly toward higher energy. Peaks from optical phonon emission are consistently higher and located to the right of those from optical phonon absorption, indicating a stronger emission process. The FWHM data allow for the estimation of electron mobilities, and using a reasonable broadening parameter, our predicted mobility values agree with experimental results.

A Fiber optics based surface enhanced Raman spectroscopy sensor for chemical and biological sensing

This paper investigates an innovative surface-enhanced Raman scattering (SERS) sensor developed on a side-polished multimode optical fiber core. The optical fiber was integrated into specifically designed 3-dimensional printed mold, where manual polishing of the fiber took place. Microsphere Photolithography (MPL) techniques was employed to pattern periodic nanoantenna arrays on the polished surface, incorporating multiple disk diameters at a fixed periodicity. Subsequent gold deposition/lift-off were carried out to transfer the pattern from the photoresist to the fiber core, resulting in highly periodic hexagonal closed pack (HCP) arrays of nanodisks. These arrays can significantly enhance the SERS signal intensity compared to that of the fiber tip. The sensor's performance was demonstrated using various concentrations of Rhodamine 6G (R6G) dye ranging from 10−5 to 10−9 M as a function of disk diameter and sensing surface area. The resulting spectra revealed characteristic peak positions that aligned well with the fingerprint Raman spectra of R6G. The results demonstrates that the sensitivity is 10−9 M for the sensor with an 800 nm disk diameter.

Optoelectronic properties of chemical vapor deposition grown monolayer MoS2 nanowires

Monolayer (1 L) MoS2 nanowire possesses large amount of exposed edges, resulting in unique physical properties differing to the large size flake. Preparation of high quality 1 L MoS2 nanowire using chemical vapor deposition (CVD) is still challenging to the best of our knowledge. Herein, by employing space-confined CVD method using Mo foil as Mo source, 1 L MoS2 nanowires with width of ∼70 nm can be deposited on the surface of 1 L MoS2 flake. Tip-enhanced photoluminescence (TEPL) measurements indicate different PL peak position and intensity distribution across the nanowires. Photosensitive Kelvin probe force microscopy (KPFM) measurements further reveal that these nanowires exhibit lower Fermi level than the 1 L MoS2 flake, resulting in tunable optosensitive charge transfer under different excitation photon energies form 1.58 eV to 2.33 eV.

Single-stack multilayer infrared mirrors with selectable higher-order interference peaks

A concept for the design of single-stack multilayer mirrors with multiple reflection peaks is presented. Its realization in the infrared is demonstrated by the sputter deposition of TiO2/Al2O3 bilayers on sapphire and HastelloyX substrates and corresponding reflection measurements. Even or odd higher-order interference peaks are selected by adjusting the optical thicknesses of the individual layers. The peak positions are very well reproduced by multiple scattering calculations. With the HastelloyX substrate, a potential application for high temperatures and aggressive atmospheres, e.g., in aircraft turbines, is addressed. A design for matching up to three turbine gas emission bands (CO2, H2O) is proposed.

Intelligent Analysis of Avian Influenza Virus Biomarkers Based on Chemiluminescence Resonance Energy Transfer and DNA Logic Analysis.

A one-step logical analysis of multiple targets remains challenging. Herein, we report a one-pot and intelligent DNA logical analysis platform for the diagnosis of avian influenza virus (AIV) biomarkers based on chemiluminescence resonance energy transfer (CRET) and logic operations. On the surface of Lum/PEI/CaCO3 microparticles, the excited state of luminol underwent CRET with fluorescein isothiocyanate or rhodamine B isothiocyanate, producing three well-separated light emissions at 425, 530, and 590 nm, respectively. Taking advantage of the close distance between fluorophores aligned by the catalytic hairpin assembly reaction, the CRET efficiency was greatly enhanced (53.1%). H1N1, H7N9, and H5N1 were detected with limits of detection values as low as 15, 34, and 58 pM, respectively. Three-input logic circuits were simultaneously conducted on the surface of Lum/PEI/CaCO3 microparticles, enabling the rapid and accurate discrimination of multiple AIV biomarkers in one solution. In terms of peak positions and the normalized value of the total peak intensity, three biomarkers can be simultaneously discriminated without any other complex operations. In summary, the CRET-based multiple analytical assay was developed as an intelligent biosensor for identifying AIV biomarkers, having promising application prospects in the field of multiple analysis and precise disease diagnosis.

Intellectual fitting of hard X-ray resonant reflectance maps obtained for low-contrast oxide multilayers across L absorption edges of Eu and Gd

The present work describes an intellectual computational approach to X-ray resonant reflectometry – a synchrotron-based method aimed at non-destructive characterization of epitaxial nanoscale multilayers with low optical contrast between the sublayer materials. Resonant reflectance from specially designed bilayer structures was measured as a function of grazing angle and photon energy across the L absorption edges of rare earth elements and then modeled with the aid of a specially developed software utilizing OpenCL high speed computations performed on a graphical processing unit. The map fitting was carried out in the blind mode in which the spectral shapes of the optical constants of the sublayers were reconstructed by the fitting routine without initial knowledge of the chemical composition and without using any reference spectra. The model uses stepped Lorentzian line shape for the imaginary part of the scattering length density and the Kramers-Kronig consistent line shape for the corresponding real part. Epitaxially grown Eu2O3 / Gd3Ga5O12 bilayers were used as a test bench system to demonstrate the benefits of the proposed 2D mapping technique over conventional X-ray reflectometry. To increase reliability, the map fitting was carried out simultaneously at the absorption edges of two different chemical elements. The derived shapes and positions of the absorption peaks were used to uniquely identify rare earth elements within the corresponding sublayers and provide information on their oxidation states. The method was experimentally tested on the bilayers having different material order to show that not only the chemical composition but also the layer sequence can be effectively reconstructed in the automatic way from the 2D resonant reflectance maps.