Values Of Wave Number Research Articles

BIOPHYSICAL INVESTIGATION OF MOLECULAR INTERACTIONS BETWEEN ALLIIN AND ANIONIC DMPG MODEL MEMBRANE: AN FTIR STUDY

Garlic, which contains bioactive compound alliin, is a medicinal herb that has been traditionally utilized for its therapeutic properties against a range of illnesses. Our aim is to investigate the interactions between alliin and anionic dimyristoyl phosphatidylglycerol (DMPG) multilamellar vesicles (MLVs) at various temperatures and alliin concentrations (1, 3, 6 and 9 mol%) using Fourier transform infrared (FTIR) spectroscopy. The PerkinElmer Frontier spectrometer was used to collect spectra within the region of 4000-1000 cm-1. The specimens were subjected to scanning within a temperature range of 0 to 40 °C using the Specac temperature control device. The analyses were conducted utilizing the Spectrum v10.3.7 program. By introducing both low and high concentrations of alliin to DMPG MLVs, the wavenumber values of the CH2 antisymmetric stretching band decreased, while the bandwidth values increased, both in the gel and liquid crystal phases. During the gel phase, the presence of alliin resulted in a downward shift of the C=O stretching bands' wavenumber values. Opposite evidence occurred in the liquid crystal phase. The wavenumber values of the PO2- antisymmetric stretching band exhibited a shift towards lower values both in the gel and liquid crystal phases. In the present study, we investigated the biophysical effects of alliin on DMPG model membranes using parameters such as lipid order, dynamics and hydrogen bonding ability. The addition of alliin altered the physical characteristics of the DMPG MLVs by ordering the system, enhancing its dynamics, and promoting hydrogen bond interactions between the phosphate group of DMPG and alliin or water molecules, both in the gel and liquid crystalline phases. Moreover, alliin enhanced the strength of hydrogen bonding in proximity to carbonyl groups in the gel phase.

Concept of the Doppler Backscattering Diagnostic on TRT

The paper discusses the possibility of using the Doppler backscattering (DBS) diagnostic to aid the Tokamak with Reactor Technologies (TRT) with its mission, and also offers ways of installing it in TRT, including the possible technical characteristics of the system. One of the most important advantages of DBS implementation is the ability to investigate various areas of plasma. This requires selecting an appropriate range of probing frequencies to match the scenarios and density profiles expected in TRT. Aspects and advantages of different ways of implementing DBS in the tokamak are discussed. Possible hardware, design and arrangement of the antenna system are presented. There are also system limitations that need to be considered specifically for TRT. The propositions for DBS on TRT are supported by calculations of ray tracing and diagnostic resolution. The wave number values of plasma fluctuations that the system could detect are also estimated.

The infrared spectra of primary amides, Part 2. Deuteration of benzamide and hydrogen bonding effects of ortho alkoxybenzamides

The wavenumber values in the carbonyl and NH2 stretching regions of a further 21 amides, all ortho substituted benzamides or heterocyclic carboxamides, are presented. The previous limits on the spectral ranges are thereby widened marginally, but in predictable ways. The NH stretching vibrations of ortho alkoxybenzamides are related to benzamide itself by a curve dependent on intramolecular hydrogen bonding, quantified by further elaboration of the Linnett equations to account for non-equivalence of the two NH bonds. Deuteration experiments enabled uncoupling of the NH bonds and assignment of bond strengths. Although it is widely believed that there is no coupling between XH and XD stretching frequencies, we show that the true NH frequency is raised by 2 cm−1 as a result of deuterium coupling in NHD groups. The calculation of ND2 wavenumbers from those of the fundamental and first overtone of the NH2 values was carried out by 4 procedures. Better concordance with the antisymmetric vibration than the symmetric vibration was observed. The calculated shortening of the NH bonds on deuteration is 0.0035±0.0009 Å.

Impurity Parallel Velocity Gradient instability

In magnetized plasmas, a radial gradient of parallel velocity, where parallel refers to the direction of magnetic field, can destabilise an electrostatic mode called Parallel Velocity Gradient (PVG). The theory of PVG has been mainly developed assuming a single species of ions. Here, the role of impurities is investigated based on a linear, local analysis, in a homogeneous, constant magnetic field. To further simplify the analysis, the plasma is assumed to contain only two ion species - main ions and one impurity species - while our methodology can be straightforwardly extended to more species. In the cold-ion limit, retaining polarization drift for both main ions and impurity ions, and assuming Boltzmann electrons, the system is described by 4 fluid equations closed by quasi-neutrality. The linearized equations can be reduced to 2 coupled equations: one for the electric potential, and one for the effective parallel velocity fluctuations, which is a linear combination of main ion and impurity parallel velocity fluctuations. This reduced system can be understood as a generalisation of the Hasegawa-Mima model. With finite radial gradient of impurity parallel flow, the linear dispersion relation then describes a new instability: the impurity-modified PVG (i-PVG). Instability condition is described in terms of either the main ion flow shear, or equivalently, an effective flow shear, which combines main ion and impurity flow shears. Impurities can have a stabilising or destabilising role, depending on the parameters, and in particular the direction of main flow shear against impurity flow shear. Assuming a reasonable value of perpendicular wavenumber, the maximum growth rate is estimated, depending on impurity mass, charge, and concentration.

Br I spectral line measurements in the range 6000–12000 cm‒1: Part II

The present study uses a high-resolution Fourier Transform Spectrometer to provide data on the spectral line measurements of atomic bromine (Br I) in the 6000 – 12,000 cm‒1 range in the near-infrared spectral region. Bromine electrodeless discharge lamps (EDL) were prepared and utilized as light sources, while light detectors comprised InGaAs and Si diodes. A total of 302 spectral lines were detected using two different resolutions of 0.008 and 0.009 cm‒1, unveiling 104 lines reported for the first time. All observed lines have been assigned new center of gravity wavenumber values. We also present the unidentified lines and blended lines that appeared in our spectra. This study provides critical insights and data that enhance the understanding of atomic bromine spectroscopy.

Linear pressure waves in mono- and poly-disperse bubbly liquids: Attenuation and propagation speed in slow and fast and evanescent modes

Using volumetric averaged equations from a two-fluid model, this study theoretically investigates linear pressure wave propagation in a quiescent liquid with many spherical gas bubbles. The speed and attenuation of sound are evaluated using the derived linear dispersion. Mono- and poly-disperse bubbly liquids are treated. To precisely describe the attenuation effect, some forms of bubble dynamics equations and temperature gradient models are employed. Focusing on the dissipative effect, we analyze the stop band that occurs in the linear dispersion relation. In the two-fluid model, even if the dissipation effect is considered, the inconvenience that the wavenumber diverges to infinity in the resonance frequency cannot be resolved. Additionally, the validity of terminating that wavenumber value in the middle of the frequency is demonstrated. To determine a linear dispersion relation that can exactly predict thermal conduction and acoustic radiation, wave propagation velocities and attenuation coefficients are compared with some experimental data and existing models. The results show that thermal conduction and acoustic radiation should be set appropriately to accurately predict the propagation velocity and attenuation except in the high frequency range, the phase velocity in the resonance frequency range, or the attenuation in the high frequency range.

Evaluation of a Combined Thermal/Chemical Wood Modification by the Use of FTeIR Spectroscopy and Chemometric Methods

In this study, the combined effects of chemical (with tricine and bicine) and thermal treatments were investigated. The modifications which appeared in the wood structure were evaluated by infrared spectroscopy and chemometric methods (principal component analysis and hierarchical cluster analysis). After the treatment, about 6e7% of WPG was identified in treated samples, but further thermal treatment decreased the WPG to about 5%. The modifications appearing in the spectra were mostly related to increase of the intensities of the bands assigned to C]O groups but also to NeH and CeN groups, with shifting of some bands to higher wave number values.

Effect of viscosity variation with temperature on convective instability in a hot dusty ferrofluid layer with permeable boundaries

As the subject under consideration has numerous industrial, biological, and environmental applications, so the prime objective of this article is to investigate the onset of thermal convection in a dusty ferrofluid layer under the effect of change in viscosity due to temperature in the presence of permeable boundaries. The linear stability analysis is employed to acquire the eigenvalue problem and then the eigenvalue problem is solved for the stationary convection mode using a single-term Galerkin method. The numerical values of critical wave number and critical Rayleigh number are calculated using MATLAB software, and the results are graphically displayed. The investigation shows that the permeability of the boundaries affects the size of the convection cells that form at the beginning of thermal convection. Further, it is found that the parameters related to temperature-dependent viscosity and permeable boundaries have a stabilizing effect on the system, while magnetic and dust particle parameters destabilize the system.

Linear and non-linear stability analysis of double-diffusive Hadley-Prats flow through horizontal porous layer with non-uniform thermal and solutal gradients

A scientific model is devised to understand the onset of double-diffusion Hadley-Prats flow through an infinite parallel permeable channel with non-uniform thermal, solutal gradients, and concentration based internal heat generation under the influence of convection conditions is considered. Darcy’s model is implemented in the context of a porous medium, which is characterized as isotropic and homogeneous. A linear and nonlinear stability analysis is conducted with the help of energy functional method and longitudinal roll perturbations are examined. The emerged dimensionless eigenvalue problem in the linear and nonlinear stability analysis is solved numerically by utilizing fourth order Runge-Kutta method (RK-4) method and shooting scheme. The critical values of wave and vertical thermal Rayleigh numbers are examined. A comprehensive analysis of solutions concerning the onset of convection mechanism is conducted. The produced results are discussed for the various values of emerged physical parameters. It is evident that, the presence of non-uniform thermal and solutal gradients and the internal heat generation mechanism causes the significant variations in the critical values of vertical thermal Rayleigh number in the channel regime.

Modulation instability in nonidentical metamaterial waveguide arrays by graph Laplacian approach

We theoretically investigate modulation instability (MI) in a nonidentical waveguide array, which is made up of positive and negative index metamaterial waveguides. The unit cell of the optical waveguide array consists of three waveguides arranged in a triangular manner. Waveguides 1 and 3 are made up of positive index material (PIM) channels and waveguide 2 is by negative index material (NIM) channels, as a result, they show different light propagation characteristics. We model this array of waveguides using a generalized nonlinear Schro¨dinger equation, replacing the Laplacian operator with the graph Laplacian. Following linear stability analysis, we will discuss MI for different values of transverse wave number, as it determines the order of the Brillouin zone. We also discuss the effect of input power on periodic MI in normal and anomalous dispersion regimes. Thus we report a comprehensive study on the MI and hence the better ways to generate and manipulate the solitons or ultra-short pulses in NIM PIM waveguide arrays.

Real-time identification of small anomalies from scattering matrix without background information

Several researches have confirmed the possibility of localizing small anomalies via Kirchhoff migration (KM); however, when the background information is unknown, small anomalies cannot be satisfactorily retrieved. This fact can be examined through the simulation results; however, related theoretical result to explain the reason of such phenomenon has not yet been investigated. In this contribution, we show that the imaging function of the KM can be expressed by an infinite series of the Bessel function of the first kind, material properties, and antenna arrangement, and applied alternative value of the background wavenumber. Based on the theoretical result, we explain why the exact location and shape of anomalies cannot be retrieved. The simulation results with synthetic data exhibited to support the theoretical result.

Density Functional, Dielectric Studies and Anticancer Activity of (2e)-1-(3-Bromothiophen-2-yl)-3-(2, 3, 5-Trimethoxyphenyl) Prop-2-en-1-One

In this work, the optimized structure parameters, and vibrational wavenumbers of (2E)-1-(3-Bromothiophen-2-yl)-3-(2, 3, 5-trimethoxyphenyl) prop-2-en-1-one (BTTP) molecule have been predicted by Density Functional Theory (DFT) method with B3LYP/6–311++G (d,p) basis set. The calculated vibrational wavenumbers have been compared with observed FT-IR (4000 − 400 cm−1) and FT-Raman (3500 − 100 cm−1) wavenumbers. The difference between the observed and the scaled wavenumber values of most of the fundamentals is very small. Using the aid of VEDA 4 software, the vibrational assignments were made using potential energy distributions. The calculated HOMO, LUMO energies and energy differences demonstrate that charge transfers take place within the molecule. The stability of the molecule arising from hyperconjugative interactions, and charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results provide that charge in electron density (ED) in the bonding, and antibonding orbital and second order delocalization energies E(2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. Thermodynamic parameters such as entropy (S), enthalpy changes (ΔH) and heat capacity at constant pressure (Cp) are calculated in the temperature range from 100 to 700 K. The first hyperpolarizability (β), dipole moment (μ), and polarizability (α) values are being used to confirm the nonlinear optical behavior of the molecule. In addition, the dielectric properties explain the interactions between the sample and solvent at high frequencies. Finally, the compound is taken for the docking studies and molecular docking was performed against the potential target protein tankyrase and the results are compared with the drug Warfarin. The anticancer activity of BTTP confirms that it can be treated as antineoplastic against the two tested cell lines.

Double-diffusive thermosolutal Hadley–Prats flow: stability analysis

ABSTRACT A mathematical model is formulated to study the onset of double-diffusion fluid flow through an infinite permeable channel with internal heat source and viscous dissipation effects under the influence of convection conditions. Numerically, the dimensionless emerging eigenvalue problem is tackled using the fourth-order Runge–Kutta scheme, specifically applied to longitudinal roll disturbances. Critical values of wave number and vertical thermal Rayleigh number are determined. A higher value of Gebhart number is observed to correlate significantly with the destabilizing phenomena in Hadley–Prats flow. Concentration-based internal heat generation also strongly modifies the critical thermal Rayleigh number. Also, it is found that the horizontal mass flow and viscous dissipation exert a substantial influence on the onset of instability in the flow regime. Linear instability analysis indicates that greater values of Lewis number in the porous medium stabilize the convection process for both values of mass diffusion parameter ( C z ) . Enhancing C z from negative to positive values diminishes the critical thermal Rayleigh ( R z ) value and consequently induces instability in the porous medium. Increased concentration-based internal heat generation generates the destabilization process in the flow region.

Non-modal stability analysis of magneto-hydrodynamic flow in a single pipe

A complete understanding of the stability of fluid flows under varying magnetic field profiles is imperative for achieving control of plasma and operating fluids in the blankets of future fusion reactors. In this context, the primary objective of this study is to investigate the influence of varying magnetic profiles on the flow regime of a generic fluid, which is representative of both thermonuclear plasma and conductive fluids within a nuclear fusion reactor. To this aim in this work non-modal stability theory is adopted to perform stability analysis of a magneto-hydrodynamic (MHD) flow in an infinite circular pipe in order to study the effects of the magnetic field on the fluid dynamics of the pipe flow. In particular, the effects on the general stability of two magnetic field profiles are compared with the reference case of a pipe Poiseuille flow without magnetic field. Firstly, the classic modal stability technique is employed to study asymptotical stability. Then, non-modal stability analysis is applied to magneto-hydrodynamic pipe flow to study the system's response for a finite time immediately after a perturbation. Fourier–Chebyshev Petrov–Galerkin spectral method is used to compute the eigenvalues and pseudospectra of the weak formulation associated with the linearised system. Investigations on the dependence of spectra and transient growths on the specific magnetic profiles are conducted for different values of perturbation wave numbers. The obtained results show that in general the magnetic field has an effect of stabilization on the system, which depends on the specific magnetic profile considered. In addition, the non-modal stability analysis reveals that the inclusion of the magnetic field mitigates the effects of perturbations also in the short term, a phenomenon that cannot be seen using only modal stability analysis.

Effect of axial and radial components of the magnetic field on the electrostatic resistive instabilities in Hall thruster plasma

A two-fluid model is used to investigate the influence of the axial component of the magnetic field on the growth rate of electrostatic resistive instabilities with cross field electron transport in a Hall thruster. The axial component of the magnetic field plays an important role in instabilities. It provides additional confinement to electrons and ions near the channel axis. Also, it helps to protect the walls from the direct impacts of particles, thereby reducing erosion and extending the operational lifetime of the system. A fourth-order dispersion equation is derived using plasma perturbed densities into Poisson's equation to observe the various effects on the growing waves in plasma. It is observed that the growth rate and the real frequency increase with axial and radial components of the magnetic field, respectively. The order of the real frequency of the wave is found to be 106/s. For the fixed value of the azimuthal wavenumber (ky=500/m), the amplitude of the growth rate of the instability dropped to almost 40% if the axial component of the magnetic field is considered. Similarly, the amplitude of the real frequency increases by almost 74% (at ky=500/m) by incorporating the contribution of the axial component of the magnetic field. In addition, it is also observed that the amplitude of the growth rate increases with low values of radial and axial components of the magnetic field, but it decreases at the higher value of the magnetic field due to the resonance of electron cyclotron frequency with plasma frequency.

Br I spectral line measurements in the range 2000–6000 cm−1: Part I

The present study provides data on the spectral line measurements of atomic bromine (Br I) in the 2000–6000 cm−1 range in the infrared spectral region by using a high-resolution Fourier Transform Spectrometer. Electrodeless discharge lamps (EDL) of bromine were prepared and used as light sources while InSb was utilized as the light detector. A total of 210 spectral lines were observed with two different resolutions of 0.004 and 0.006 cm−1, of which 166 lines are reported for the first time. New center of gravity wavenumber values are reported for all the observed lines.

DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α - aminoisobutyric acids.

The influence of hybrid solvation models on the molecular structures and vibrational characteristics of g-aminobutyric acid (GABA) and a-aminoisobutyric acid (AIB) zwitterions was assessed by employing a variety of Density Functional Theory (DFT). The quantum chemical methods included the B3LYP and B3PW91 hybrid functionals and the 6‑311++G(d,p) basis set. The most stable conformation derived from the potential energy surface (PES) scans using the B3LYP/6-311++G(d,p) model chemistry for each studied molecule was predicted within a continuum environment represented by the COSMO and SMD solvation models. The stable structures were subsequently immersed in explicit/COSMO and explicit/SMD hybrid solvation models, where 10 and 8 water molecules were explicitly positioned around the functional groups of the GABA and AIB zwitterions, respectively. The number of water molecules chosen was sufficient to prevent proton transfer among the carboxylate group (COO-) and the ammonium group (NH3+) within each molecule under investigation. After optimizing the geometry of each hydrated complex, the normal vibrational modes were determined. The scaled theoretical frequencies obtained from the various model chemistries were then compared to available experimental data from infrared (IR) and Raman spectroscopy. In the case of GABA and AIB molecules, the comparisons revealed that the B3LYP/6-311++G(d,p) model chemistry yielded wavenumber values that closely matched the experimental IR and Raman data, particularly when the explicit/SMD solvent was employed. The computed results indicate deviations of less than 4% when compared to the experimental data for the two molecules under investigation.

Effects of Iron Doped LiTaO3 Films on Transverse Optic (TO) and Longitudinal Optic (LO) Values Using Kramers-Kronig Method

Film fabrication of LiTaO3 has been successfully prepared with 0%, 2%, 4%, and 6% Iron containing variations using the Chemical Solution Deposition (CSD) method. Each sample was characterized using FTIR and the wavenumber and transmittance values were obtained. This value was analyzed using the Kramers-Kronig (KK) method and obtained the Transverse Optic (TO) and Longitudinal Optic (LO) values. The results show that TO value is in wave numbers 462.25 cm-1 – 556.00 cm-1. While the value of LO is in the range of wave numbers 478.50 cm-1 – 571,00 cm-1. The results show an increase in both TO and LO values as the Iron Oxide percentage increases. Based on the analyses of TO, LO, ε₁ and ε₂, film fabrication of LiTaO3 has the potential as light, pressure and temperature sensors.

Investigation of phenotypic, genetic and genomic background of Milk spectra in Sarda dairy sheep.

Aim of this study was to analyse the genetic background of milk Fourier transform infrared (FTIR) spectra in dairy sheep. Individual milk FTIR spectra, with 1060 wavenumbers each, were available for 793 adult Sarda breed ewes genotyped at 45,813 SNP. The absorbance values of each wavenumber was analysed using a linear mixed model that included dim class, parity and lambing month as fixed effects and flock-test date and animal as random effects. The model was applied to estimate variance components and heritability and to perform a genome-wide association study for each wavenumber. Average h2 of wavenumbers absorbance was 0.13 ± 0.08, with the largest values observed in the regions associated with the characteristic bonds of carbonylic and methylenic groups of milk fat (h2 = 0.57 at 1724-1728 cm-1; and h2 = 0.34 at 2811-2834 cm-1, respectively). The absorbance values of wavenumbers were moderately correlated with the estimated heritabilities. After the Bonferroni correction, a total of nine markers were found to be significantly associated with 32 different wavenumbers. Of particular interest was the SNP s63269.1, mapped on chromosome 2, that was found to be associated with 27 wavenumbers. Genes previously found to be related to traits of interest (e.g. disease resistance, milk yield and quality, cheese firmness) are located close to the significant SNP. As expected, the heritability estimated for the absorbance of each wavenumbers seems to be associated with the related milk components.

Calculation of the Electronic Properties Phthalocyanine (H2Pc), Silicon Phthalocyanine (Sipc), Phosphorus Phthalocyanine (PPc) and Energy Gap by the AM1 Method

Many semi-empirical methods are available in Gaussian 16. This patch enables analytical gradients and frequencies in addition to increasing efficiency by replacing the code from MOPAC open source, AM1 and PM3 technologies. In the case of a pure molecule, the values of total energy, bond energy, electronic energy, and nuclear energy (-170.893, -1496.855, -4332.708, 45) Kcal/mol have been successively added. After adding Si and P to the free Phthalocyanine molecule, the values transformed to (-133.30, -4987.486, -1294.027, 11.607) Kcal/mol. For the two resulting molecules (PcSi and PcP), the values became (-136.108, -4858.63, -9354.14, 79.930) Kcal/mol. Notably, the first number indicated an increase. Specifically, for total energy numbers, there was a decrease from -170.893 to -133.3 Kcal/mol when adding Si, and a decrease to -136.108 Kcal/mol when adding P. Overall, the energy value increased with both additions, but the bonding energy notably decreased with Si (-1496.855 to -4987.486 Kcal/mol) and P (-4858.63 Kcal/mol). Electronic energy increased from -4332.708 to -1294.027 Kcal/mol when Si was added. Nuclear energy decreased from 45.036 to 11.607 Kcal/mol when Si was added (increasing to 79.930 Kcal/mol with P). The Heat of Formation (H.o.F.) in Kcal/mol equaled 1565.04 when P was added, 1193.384 when Si was added, and 1531.528 when P was added again. The substantial impact of silicon on Phthalocyanine was evident. Furthermore, the dipole moment of the Phthalocyanine molecule, initially at D 3.687, decreased to D 2.093 and D 4.137 when Si was added first and P the second time, showcasing the significant impact of P due to its high atomic number. Determining the HOMO and LUMO and computing the values of Wavenumber, Wavelength, and Symmetry for the three molecules provided a clear illustration. The computation of electrical potential, electronic orbitals, and energy gap revealed an electronic density of 0.346 eV in the case of the free molecule H2Pc, 5.006 eV in the molecule PPc, and 5.660 eV in the case of SiPc. This offers a comprehensive understanding of the impact of adding P and Si to H2Pc.