Determination Of Electron Density Research Articles

Ultra-Short Pulses Laser Heating of Dielectrics: A Semi-Classical Analytical Model.

Femtosecond laser pulses are currently regarded as an emerging and promising tool for processing wide bandgap dielectric materials across a variety of high-end applications, although the associated physical phenomena are not yet fully understood. To address these challenges, we propose an original, fully analytical model combined with Two Temperatures Model (TTM) formalism. The model is applied to describe the interaction of fs laser pulses with a typical dielectric target (e.g., Sapphire). It describes the heating of dielectrics, such as Sapphire, under irradiation by fs laser pulses in the range of (1012-1014) W/cm2. The proposed formalism was implemented to calculate the free electron density, while numerical simulations of temperature field evolution within the dielectrics were conducted using the TTM. Mathematical models have rarely been used to solve the TTM in the context of laser-dielectric interactions. Unlike the TTM applied to metals, which requires solving two heat equations, for dielectrics the free electron density must first be determined. We propose an analytical model to solve the TTM equations using this parameter. A new simulation model was developed, combining the equations for non-equilibrium electron density determination with the TTM equations. Our analyses revealed the non-linear nature of the physical phenomena involved and the inapplicability of the Beer-Lambert law for fs laser pulse interactions with dielectric targets at incident laser fluences ranging from 6 to 20 J/cm2.

Bayesian electron density determination from sparse and noisy single-molecule X-ray scattering images.

Single molecule x-ray scattering experiments using free-electron lasers hold the potential to resolve biomolecular structures and structural ensembles. However, molecular electron density determination has so far not been achieved because of low photon counts, high noise levels, and low hit rates. Most approaches therefore focus on large specimen like entire viruses, which scatter sufficiently many photons to allow orientation determination of each image. Small specimens like proteins, however, scatter too few photons for the molecular orientations to be determined. Here, we present a rigorous Bayesian approach to overcome these limitations, additionally taking into account intensity fluctuations, beam polarization, irregular detector shapes, incoherent scattering, and background scattering. We demonstrate using synthetic scattering images that electron density determination of small proteins is possible in this extreme high noise Poisson regime. Tests on published virus data achieved the detector-limited resolution of 9 nm, using only 0.01% of the available photons per image.

A detailed TD-DFT and intermolecular interaction study of vitamin K in soluble, poorly soluble and insoluble solvents, as well as an ADME and molecular docking study

Vitamin K is one of the most important fat-soluble vitamins and while there are two main types of vitamin K in nature, known as K1 (phylloquinone) and K2 (menaquinones), there is also a synthetic type of vitamin K known as K3 (menadione). Recent studies have shown that it is crucial to know the non-covalent interactions, ADME and molecular docking of molecules in different solvent media. Therefore, we have performed some quantum chemical calculations, ADME and intra-and intermolecular interaction calculations of a number of K1, K2 and K3 such as K1-water (K1 + W), K1-methanol (K1 + M), K1-triacetin (K1 + T), K2-water (K2 + W), K2-methanol (K2 + M), K2-triacetin (K2 + T), K3-water (K3 + W), K3-methanol (K3 + M), K3-triacetin (K3 + T) performed by Density Functional Theory (DFT) and Multiwfn: A multifunctional wavefunction analyzer. Molecular structures, HOMO-LUMO energies, MEP and electronic properties have been calculated and described using DFT at the level of B3LYP/6-311G (d,p) level. The nature of the molecular interactions between vitamin K and solvents such as water, methanol and triacetin were also investigated using topological analyses such as atoms in molecule (AIM), non-covalent interaction index (NCI), reduced density gradient (RDG), Localized orbital locator (LOL) and electron localization function (ELF). In addition, FMO for electronic transitions, MEP for electrophilic and nucleophilic attack, ADME to investigate how a chemical is processed by a living organism, and Fukui functions to determine electron density are explained. Finally, molecular docking was used to determine the biological activity of the vitamin K.

Unique Multi-Hetero-Interface Engineering of Fe-Doped Co-LDH@MoS2-Ni3S2 Nanoflower-Based Electrocatalyst for Overall Water-Splitting: An Experimental and Theoretical Investigation.

Herein, a self-supported, robust, and noble-metal-free 3D hierarchical interface-rich Fe-doped Co-LDH@MoS2-Ni3S2/NF heterostructure electrocatalyst has been prepared through a controllable two-step hydrothermal process. The resultant electrode shows low overpotential of ~95 mV for hydrogen evolution reaction (HER), ~220 mV for the oxygen evolution reaction (OER),and the two-electrode system requires only a cell voltage of ~1.54 V at 10 mA cm-2 current density, respectively. Extensive ab initio calculations were carried out to find out the overpotential for HER, orbital interaction through the determination of electron density of states and quantification of charge transfer by Bader charge analysis. The computed overpotential matched closely with the experimental data. The superior HER performance of the tri-layer is enhanced due to the charge transfer (1.7444 e) to Fe-doped Co-LDH from Ni3S2-MoS2 hybrid. This research strategy paves an effective pathway for affordable green H2 production and future efficient non-precious bifunctional electrocatalyst design for overall water electrolysis.

A dataset of alternately located segments in protein crystal structures

Protein Data Bank (PDB) files list the relative spatial location of atoms in a protein structure as the final output of the process of fitting and refining to experimentally determined electron density measurements. Where experimental evidence exists for multiple conformations, atoms are modelled in alternate locations. Programs reading PDB files commonly ignore these alternate conformations by default leaving users oblivious to the presence of alternate conformations in the structures they analyze. This has led to underappreciation of their prevalence, under characterisation of their features and limited the accessibility to this high-resolution data representing structural ensembles. We have trawled PDB files to extract structural features of residues with alternately located atoms. The output includes the distance between alternate conformations and identifies the location of these segments within the protein chain and in proximity of all other atoms within a defined radius. This dataset should be of use in efforts to predict multiple structures from a single sequence and support studies investigating protein flexibility and the association with protein function.

Determination of effective atomic number, electron density and Kerma of some ferroelectric materials using mass attenuation coefficients in the energy range 1 keV -100 GeV

The effective atomic number Zeff and the corresponding effective electron density Nel of ferroelectric materials (BaCoF4, LiNbO3, KNbO3, BaTiO3, PbZrO3, PbTiO3, KNbO3, Bi4Ti3O12, KHPO4, PbBi2Nb2O9, SrBi2Ta2O9, Ba0.73Sr0.27TiO3 and Mg3B7O13Cl) has been calculated in the extended energy region from 1 keV – 100 GeV using WinXCom program. The total photon interaction with coherent and incoherent one can distinguish three energy regions are approximately E<1 keV, 10 keV<E<1 GeV and E>10 GeV. The main photon interaction processes in these regions are photoelectric absorption, incoherent (Compton) scattering and pair production. Zeff and Nel values also have been obtained for different processes such as coherent and incoherent scattering pair production in nuclear and electric field, photoelectric absorption and the variations are shown graphically. The variations are due to the presence of different elements in a compound. The behaviour of the energy dependence of electron density is similar to the energy dependence of effective atomic number. The photoelectric absorption is dominant for total coherent process for Kinetic energy released per unit mass (Kerma). Direct method is one of the method helpful to calculate effective atomic number for all types of materials, for all energies greater than 1 keV.

Conceptual design of a low-dose multi-parameter imaging system: Positron annihilation interaction-transmission imaging (PAITI)

The feasibility of Positron Annihilation Interaction-Transmission Imaging (PAITI), a novel 2D imaging modality based on positron annihilation photons, has been demonstrated through theoretical analysis and GATE Monte Carlo simulations. This system consists of two pixelated detectors on opposite sides of a point-like positron source. The object under investigation is positioned between the source and one of the detectors. By analyzing singles, coincidence, and anticoincidence counts, multiple 2D maps of the medium under investigation can be produced from a single data acquisition, such as the map of the number of occurred interactions, linear attenuation coefficient map, deposited energy map, and electron density map.Performance evaluations were conducted using simulated uniform phantoms (water, carbon, cortical bone, and titanium) and nonuniform phantoms (air and bone inside water). The average relative errors for determining the number of occurred interactions and attenuation coefficient were 4.42% and 5.0%, respectively. Additionally, the average relative errors for determining deposited energy and electron density were 3.15% and 4.7%, respectively. The system's capacity to discern fluctuations in electron density was also examined, demonstrating its capability to identify changes of 12.25% with a confidence level surpassing 95.3%, even at an absorbed dose much less than 15.14 ± 0.25 μGy.The results demonstrated the system's potential for future advancements and practical applications in medical imaging, specifically for low-dose multi-parameter anatomical imaging. In addition, the system's ability to determine electron density enables it to perform bone densitometry and ion range determination, with the latter being critical for patient-specific treatment planning for ion therapy.

Accurate determination of plasma temperature and electron density using a reference target: one-point calibration LIBS elemental analysis ofalloy samples.

Elemental analysis of aluminum alloy samples with calibration-free laser-induced breakdown spectroscopy (CF-LIBS) encounters two difficulties: the inconvenience of determining accurate temperature and electron density of the plasma and the influence of self-absorption of the observed aluminum lines. To solve this problem, target-enhanced orthogonal double-pulse laser-induced breakdown spectroscopy in the reheating regime combined with the one-point calibration method was proposed in this work. A mixture of copper powders and K H C O 3 grains was pressed to a pellet and used as the target. Accurate determination of plasma temperature and electron density can be obtained using a reference target. The plasma temperature could be determined with Saha-Boltzmann plot of copper, and the electron density of the plasma could be determined according to the Stark broadening of the H α line of hydrogen. Aluminum alloy samples were analyzed with a relative error of better than 0.02% for a major element. This approach provides a convenient way to determine the temperature and electron density of the plasma more accurately and is able to reduce the influence of self-absorption, which is helpful for realizing quantitative elemental analysis of different samples while using a calibration-free algorithm.

Thermophysical properties of pressure-sensitive paint

The paper deals with the problem of the thermophysical properties of pressure-sensitive paint (PSP). The paint was used to determine the pressure distribution on the surface of models examined in wind tunnel aerodynamic tests. The aim of the study was to provide reliable data on the values of thermophysical parameters and their dependence on temperature. PSP is a thin-film structure that is applied layer by layer a specific number of times on a metallic substrate, and determining the thermal properties requires non-standard test procedures to obtain reliable results. The measurements were carried out on paint fragments separated from the flat substrate of a metallic thin film (molybdenum), from which samples were obtained for complementary studies of the thermophysical properties. The study includes weight measurements, thermogravimetric analysis, micro-calorimetric analysis, and measurement of effective thermal diffusivity using the temperature oscillation technique. The findings are complemented with structural test data collected by means of scanning electron microscopy, surface characterisation, and density determination by the displacement method. The analysis of the structural test data indicates the micro-structural isotropy of the examined material with geometric anisotropy of the layer as a whole. In this way, the results of thermal diffusivity tests can be properly evaluated, and reliable data can be obtained on the complete thermophysical properties of the PSP layer. The indirectly determined thermal conductivity, i.e., by recalculating the specific heat, density, and thermal diffusivity data, allows the test material to be classified as an insulator. Apart from the presentation of the test results and calculations, this paper also contains a brief discussion of the test procedures.

GaSb band-structure models for electron density determinations from Raman measurements.

We investigate the use of Raman spectroscopy to measure carrier concentrations in GaSb epilayers to aid in the development of this technique for the nondestructive characterization of transport properties in doped semiconductors. The carrier concentration is quantified by modeling the measured coupled optical phonon-free carrier plasmon mode spectra. We employ the Lindhard-Mermin optical susceptibility model with contributions from carriers in the two lowest GaSb conduction-band minima, the and minima. Furthermore, we evaluate three conduction-band models: (1) both minima parabolic and isotropic, (2) the minimum non-parabolic and isotropic and the minima parabolic and isotropic, and (3) the minimum non-parabolic and isotropic and the minima parabolic and ellipsoidal. For a given epilayer, the carrier concentration determined from the spectral simulations was consistently higher for the ellipsoidal minima model than the other two models. To evaluate the conduction-band models, we calculated the to electron mobility ratio necessary for the electron concentrations from the Raman spectral measurements to reproduce those from the Hall effect measurements. We found that the model with the ellipsoidal minima agreed best with reported carrier-dependent mobility-ratio values. Hence, employing isotropic minima in GaSb conduction-band models, a common assumption when describing the GaSb conduction band, likely results in an underestimation of carrier concentration at room temperature and higher doping levels. This observation could have implications for Raman spectral modeling and any investigation involving the GaSb conduction band, e.g., modeling electrical measurements or calculating electron mobility.

Design and construction of Langmuir probe diagnostic system for determination of temperature, ion and electron density and potential in IR-IECF device

در این مقاله، هدف طراحی و ساخت سامانه تشخیصی پروب لانگمویر جهت اندازه ­گیری پارامترهای پلاسما در دستگاه گداخت به ­روش محصورسازی الکترواستاتیکی اینرسی ایران (IR-IECF) به­ منظور مشخصه­ یابی چشمه‌­ی پلاسمایی این دستگاه می‌­باشد. بدین‌­منظور، یک سامانه تشخیصی پروب لانگمویر برای اندازه‌­گیری پارامترهای مختلف پلاسما از جمله دمای الکترون­، چگالی الکترون، چگالی یون، و پتانسیل پلاسما طراحی و ساخته شده است. با در نظر گرفتن مشخصات چشمه پلاسمایی دستگاه IR-IECF، الکترود مورد استفاده برای پروب یک مفتول از جنس تنگستن با قطر و طول به ترتیب 3/0 و 5/1 میلی­ متر و محافظ آن لوله‌­ای سرامیکی از جنس آلومینا با قطر داخلی 7/0 سانتی‌­متر انتخاب شده است. جنس اتصلات و پایه نگه‌­دارنده پروب بر روی محفظه خلأ نیز استیل ضدزنگ می‌باشد. مدار الکتریکی پروب قادر است ولتاژ و جریان به ترتیب 500 ولت و 1 میلی ­آمپر را تأمین نماید. نتایج به ­دست آمده نشان می ­دهد در بین دو الکترود و در فاصله 25 میلی­ متری از الکترود بیرونی، دمای الکترون برابر باeV 1/50، چگالی الکترون برابر با 31/m 1015×1/3، پتانسیل پلاسما برابر با V 198 و چگالی یون برابر با 3 1/m1015×4/0 می ­باشد.

Design and characterization of the polychromators for JT-60SA Thomson scattering systems

The Thomson scattering diagnostics are fundamental for a reliable determination of electron density and temperature profiles in Tokamak experiments. In JT-60SA, two systems are currently under development: one is dedicated to the core plasma region, the other to the edge region. They aim to measure the Te and ne profiles with a precision better than 10% and 5%, respectively, at an electron density of 1019 m−3 and with an electron temperature ranging from 10 eV up to 10 keV for the edge system and from 100 eV to 30 keV for the core one. The polychromators design, based on interference filters and APD detectors, is critical to achieve such performance. Each polychromator comprises 6 spectral channels measuring from 1064 nm down to 500 nm for the core system and to 660 nm for the edge one. The design aims at maximizing the efficiency and minimizing the noise under different plasma conditions. About 100 polychromators are manufactured by G.N.R.srl under an F4E contract. In this work, we present the polychromators design and performance. The key features of the optical design and of the mechanical structure are discussed. State of the art interference filters and APD detectors with custom electronics are described. Overall optical transmission measurements of the assembled polychromators and spectral channels calibration are then presented. More specific studies of the APD electrical noise and temperature dependence are discussed. The transmission functions are finally used to predict the error expected in the determination of the electron temperature and density under different levels of plasma light intensity.

Determination of Plasma Electron Density from Stark Broadened Profiles of Hβ and Ag I Lines in Spark Discharge Assisted Laser-induced Breakdown Spectroscopy

Determination of Plasma Electron Density from Stark Broadened Profiles of Hβ and Ag I Lines in Spark Discharge Assisted Laser-induced Breakdown Spectroscopy

From angular to round: in depth interfacial analysis of binary phosphatidylethanolamine mixtures in the inverse hexagonal phase.

Packing stress in the lipidic inverse hexagonal HII phase arises from the necessity of the ideally cylinder-shaped micelles to fill out the hexagonally-shaped Wigner-Seitz unit cell. Thus, hydrocarbon chains stretch towards the corners and compress in the direction of the flat side of the hexagonal unit cell. Additionally, the lipid/water interface deviates from being perfectly circular. To study this packing frustration in greater detail, we have doped 1-palmitoyl-2-oleoyl-sn-phosphatidylethanolamine (POPE) with increasing molar concentrations of 1,2-palmitoyl-sn-phosphatidylethanolamine (DPPE: 0 to 15 mol%). Due to its effectively longer hydrophobic tails, DPPE tends to aggregate in the corner regions of the unit cell, and thus, increases the circularity of the lipid/water interface. From small angle X-ray diffraction (SAXD) we determined electron density maps. Using those, we analysed the size, shape and homogeneity of the lipid/water interface as well as that of the methyl trough region. At 6 and 9 mol% DPPE the nanotubular water core most closely resembles a circle; further to this, in comparison to its neighbouring concentrations, the 9 mol% DPPE sample has the smallest water core area and smallest number of lipids per circumference, best alleviating the packing stress. Finally, a three-water layer model was applied, discerning headgroup, perturbed and free water, demonstrating that the hexagonal phase is most stable in the direction of the flat faces (compression zones) and least stable towards the vertices of the unit cell (decompression zones).

Determination of plasma parameters in a jet of a gas-discharge source using an insulated probe system with cylindrical electrodes

The aim of this work is to develop a procedure for determining the ion dissociation degree and the electron density in a supersonic jet of a gas-discharge source of collisionless plasma from the results of measurements of the current collected by an insulated probe system with transversely oriented cylindrical electrodes. Based on a mathematical model of current collection by an insulated probe system and an asymptotic solution for the probe current in the electron saturation region obtained previously, new computational formulas for plasma parameter determination are derived. It is shown that, in comparison with a single Langmuir probe, an insulated probe system provides more information in diagnosing a jet of a gas-discharge source of laboratory plasma. The effect of the probe to reference electrode current collection area ratio and the probe measurement errors on the plasma parameter determination accuracy is studied numerically. Within the framework of the mathematical model of current collection, an analysis is made of the effect of the geometrical parameters of the insulated probe system on the method error in plasma parameter determination using the asymptotic solution for the probe current in the electron saturation region. For the determination of the ion dissociation degree, optimal values of the insulated probe system’s bias potentials and geometrical parameters (probe to reference electrode area ratio) are found. For the adopted assumptions, the reliability of ion dissociation degree and electron density determination is estimated as a function of the geometrical parameters of the insulated probe system and the probe current and probe potential (relative to the reference electrode) measurement accuracy. The obtained results may be used in the diagnostics of the laboratory plasma of a gas-discharge source with ion acceleration in the electric field of the jet.

CALIBRATION FREE LIBS FOR THE DETERMINATION OF Mn/Fe RATIO IN FERROMANGANESE NODULES WITH PORTABLE DIODE PUMPED SOLID STATE LASER

The Mn/Fe ratio, which serves as a marker of the content of rare earth elements and the platinum group elements in ferromanganese nodules, was determined in samples taken during expeditions to the Kara Sea and the Laptev Sea, as well as in a set of certified reference materials (ОOPE 601—604). The analysis was carried out by calibration-free laser-induced breakdown spectroscopy, based on the use of plasma parameters and intensities of analytical lines of manganese and iron (Mn I 542.04 nm and Fe I 539.71 nm). Boltzmann plot was used to determine the plasma temperature and Stark broadening of Fe I line 538.34 nm was used to determine electron density. We have shown the possibility of determining the Mn/Fe ratio in range&#x0D; from 0.2 to 4.2 in ferromanganese nodules of various geographic origin. A high coefficient of linear determination (R2 = 0.938) and proportionality between the results of calibration-free laser-induced breakdown spectroscopy and inductively coupled plasma atomic emission spectrometry (1:0.99) were achieved.

Spectroscopic Characterization of an Atmospheric Pressure Plasma Jet Used for Cold Plasma Spraying

Cold plasma spray, a powder deposition method by means of an atmospheric pressure plasma jet is a promising coating technology for use on temperature sensitive surfaces. For further improvement of this coating process, a deeper understanding of its thermokinetic properties is required. By means of optical emission spectroscopy, the plasma effluent of an atmospheric pressure nitrogen arc jet is characterized by different distances from the nozzle and different gas flow rates of 35 Lmin−1 and 45 Lmin−1. A Boltzmann plot of N2+(B-X) was used to determine rotational temperatures, which were found to be around 4000 K at the nozzle exit. Excitation temperatures, analyzed using atomic nitrogen lines, were around 6000 K for all distances. Stark broadening of the Hα-line was too weak for determination of electron density for both gas flow rates. Overall no influence on gas flow rate was found.

Spectroscopic Characterization of a Pulsed Low-Current High-Voltage Discharge Operated at Atmospheric Pressure

The advantages of pulsed low-current high-voltage discharges operated at atmospheric pressure and the ease with which such discharges can be implemented industrially contributed to their popularity. However, the high reactivity of a pulsed plasma implies that thorough diagnostics are needed to fully understand the interactions inside these plasmas. Some of the key parameters determining plasma properties of low-current discharges are the electron number density and the temperature of heavy particles. Both parameters can be determined experimentally with spectroscopic techniques, for example by investigating the broadening of spectral lines due to the Stark effect and by fitting synthetic spectra to molecular transitions. To the authors’ knowledge, experimentally determined electron densities for pulsed low-current discharges operated in a power range between 300 W and 1000 W have not been performed in previous works. Thus, in this work, the electron number density and temperature of heavy particles of one of several commercially available plasma systems are determined by means of emission spectroscopy.

Determining Electron Density of Atmospheric Microwave Air Plasma Torch by Microwave Power Measurement

Determining Electron Density of Atmospheric Microwave Air Plasma Torch by Microwave Power Measurement

π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis.

A new cocrystal hydrate of gallic acid with pyrazine (4GA, Py, 4H2O; GA4PyW4) was obtained and characterized by single crystal X-ray diffraction. In addition to structure determination, experimental charge density analysis was carried out in terms of Multipole Modelling (MP), X-ray wavefunction refinement (XWR) and maximum entropy method (MEM). As a part of XWR, the structural refinement via Hirshfeld atom refinement was carried out and resulted in O-H bond lengths close to values from neutron diffraction. A systematic comparison of molecular conformations and aromatic interactions in this new cocrystal hydrate was performed with other existing polymorphs of gallic acid. In GA4PyW4, the two symmetry-independent gallic acid molecules have a syn COOH orientation and form the common (COOH)2 dimeric synthon. The carboxyl C atom displays the characteristics of π-holes with electropositive regions above and below the molecular plane and engages in acceptor-donor interactions with oxygen atoms of acidic O-H groups and phenol groups of neighbouring gallic acid molecules. The signature of the π-hole was identified from experimental charge density analysis, both in static density maps in MP and XWR as well as dynamic density in MEM, but it cannot be pinned down to a specific atom-atom interaction. This study presents the first comparison between an XWR and a MEM experimental electron-density determination.