Search results for: electron correlation calculations for atoms

Authors: Ferruh Taspinar, Gulce K. Seyyar, Gamze Kurt, Eda O. Okur, Emrah Afsar, Ismail Saracoglu, Betul Taspinar

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Alterations of physical activity can effect body composition (especially body fat ratio); however body mass index may not sufficient to indicate these minimal differences. The aim of this study was to evaluate the relationship between body composition and physical activity in university students. In this study, 132 university students (mean age; 21.21±1.51) were included. Tanita BC-418 and International Physical Activity Questionnaire (IPAQ) were used to evaluate participants. The correlation between the parameters was analysed via Spearman correlation analysis. Significance level in statistical analyses was accepted is 0.05. The results showed that there was no correlation between body mass index and physical activity (p>0.05). There was a positive correlation between body muscle ratio and physical activity, whereas a negative correlation between body fat ratio and physical activity (p<0.05). This study showed that body fat and muscle ratio affects the level of physical activity in healthy university students. Therefore, we thought that physical activity might reduce effects of the diseases caused by disturbed body composition. Further studies are required to support this idea.

Keywords: body composition, body mass index, physical activity, university student

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Authors: Lishuang Ma

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Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Julie V. Logan, Preston T. Webster, Kevin B. Woller, Christian P. Morath, Michael P. Short

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Semiconductors, as the base of critical electronic systems, are exposed to damaging radiation while operating in space, nuclear reactors, and particle accelerator environments. What innate property allows some semiconductors to sustain little damage while others accumulate defects rapidly with dose is, at present, poorly understood. This limits the extent to which radiation tolerance can be implemented as a design criterion. To address this problem of determining the driver of semiconductor radiation tolerance, the first step is to generate a dataset of the relative radiation tolerance of a large range of semiconductors (exposed to the same radiation damage and characterized in the same way). To accomplish this, Rutherford backscatter channeling experiments are used to compare the displaced lattice atom buildup in InAs, InP, GaP, GaN, ZnO, MgO, and Si as a function of step-wise alpha particle dose. With this experimental information on radiation-induced incorporation of interstitial defects in hand, hybrid density functional theory electron densities (and their derived quantities) are calculated, and their gradient and Laplacian are evaluated to obtain key fundamental information about the interactions in each material. It is shown that simple, undifferentiated values (which are typically used to describe bond strength) are insufficient to predict radiation tolerance. Instead, the curvature of the electron density at bond critical points provides a measure of radiation tolerance consistent with the experimental results obtained. This curvature and associated forces surrounding bond critical points disfavors localization of displaced lattice atoms at these points, favoring their diffusion toward perfect lattice positions. With this criterion to predict radiation tolerance, simple density functional theory simulations can be conducted on potential new materials to gain insight into how they may operate in demanding high radiation environments.

Keywords: density functional theory, GaN, GaP, InAs, InP, MgO, radiation tolerance, rutherford backscatter channeling

Procedia PDF Downloads 142

Authors: F. A. Rodríguez-Prada, W Gutierrez, I. D. Mikhailov

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We study the spectral properties of one-electron non-uniform crater-shaped quantum dot whose thickness is increased linearly with different slopes in different radial directions between the central hole and the outer border and which is deposited over thin wetting layer in the presence of the external vertically directed magnetic field. We show that in the adiabatic limit, when the crater thickness is much smaller than its lateral dimension, the one-particle wave functions of the electron confined in such structure in the zero magnetic field case can be found exactly in an analytical form and they can be used subsequently as the base functions in framework of the exact diagonalization method to study the effect of the wetting layer and an external magnetic field applied along of the grown axis on energy levels of one-electron non-uniform quantum dot. It is shown that both the structural non-uniformity and the increase of the thickness of the wetting layer provide a quenching of the Aharonov-Bohm oscillations of the lower energy levels.

Keywords: electronic properties, quantum rings, volcano shaped, wetting layer

Procedia PDF Downloads 366

Authors: A. Chellil, A. Nour, S. Lecheb, H.Mechakra, A. Bouderba, H. Kebir

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In this paper, the numerical study for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor is developed. The use of the composite material for the rotor, offers a good Stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

Procedia PDF Downloads 459

Authors: M. Guler, E. Guler

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We report some elastic parameters of cubic fluorite type neptunium dioxide (NpO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other relevant elastic parameters were also calculated during research. After calculations, we have compared our results with the available theoretical data. Our results agree well with the previous theoretical findings of the considered quantities of NpO2.

Keywords: NpO2, elastic properties, bulk modulus, mechanical properties

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Authors: Zainab D. Abd Ali, Thamir H. Khalaf

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In this paper, the characteristics of electric discharge in gap between two (parallel-plate) dielectric plates are studies, the gap filled with Argon gas in atm pressure at ambient temperature, the thickness of gap typically less than 1 mm and dielectric may be up 10 cm in diameter. One of dielectric plates a sinusoidal voltage is applied with Rf frequency, the other plates is electrically grounded. The simulation in this work depending on Boltzmann equation solver in first few moments, fluid model and plasma chemistry, in one dimensional modeling. This modeling have insight into characteristics of Dielectric Barrier Discharge through studying properties of breakdown of gas, electric field, electric potential, and calculating electron density, mean electron energy, electron current density ,ion current density, total plasma current density. The investigation also include: 1. The influence of change in thickness of gap between two plates if we doubled or reduced gap to half. 2. The effect of thickness of dielectric plates. 3. The influence of change in type and properties of dielectric material (gass, silicon, Teflon).

Keywords: computational diagnostics, Boltzmann equation, electric discharge, electron density

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Authors: Malay Bhattacharyya, Saparya Suresh

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The Correlation Structure associated with a portfolio is subjected to vary across time. Studying the structural breaks in the time-dependent Correlation matrix associated with a collection had been a subject of interest for a better understanding of the market movements, portfolio selection, etc. The current paper proposes a methodology for testing the change in the time-dependent correlation structure of a portfolio in the high dimensional data using the techniques of generalized inverse, singular valued decomposition and multivariate distribution theory which has not been addressed so far. The asymptotic properties of the proposed test are derived. Also, the performance and the validity of the method is tested on a real data set. The proposed test performs well for detecting the change in the dependence of global markets in the context of high dimensional data.

Keywords: correlation structure, high dimensional data, multivariate distribution theory, singular valued decomposition

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Authors: Hassiba Bougueria, Nesrine Benarous, Souheyla Chetioui

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Azo dyes are one of the most widely used compounds in organic chemistry, primarily due to their relatively simple preparation methods. They have therefore been widely used, in particular as colorants for textiles, printing inks, cosmetics, and food additives. In addition to their use as dyes, azo compounds have attracted much attention from chemists as their potential applications are important in coordination chemistry, metal-organic frameworks (MOF) structures, COF (covalent-organic frameworks), and catalysis. Moreover, they have found many applications in different fields, such as nonlinear optics, optical storage, photoluminescence, and magnetism. The compound bis{(E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalen-2-olato}copper(II) dimethyl sulfoxide monosolvate, the CuII atom is tetracoordinate with a square-planar geometry, surrounded by two bidentate (E)-1-[(2,4,6-tribromophenyl)diazenyl]naphthalene-2-olate ligands via two N atoms and two O atoms. The O-Cu-O angles and N-Cu-N are of the order of 177.90(16)° and 177.8(2)°, respectively. The distances Cu-O and Cu- N are 1.892(4) Å and 1.976(4) Å, respectively. The cohesion of the crystal is ensured by hydrogen bonds of the C—H…O type and by π=π staking interactions [centroid–centroid distance = 3.679(4)Å]. The DMSO solvent molecule is disordered at two positions with occupancy rates of 0.70 and 0.30.

Keywords: azo dyes, DRX, structural characterization, biological activity

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Authors: András Rövid, Takeshi Hashimoto

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The paper focuses on the problem of the point correspondence matching in stereo images. The proposed matching algorithm is based on the combination of simpler methods such as normalized sum of squared differences (NSSD) and a more complex phase correlation based approach, by considering the noise and other factors, as well. The speed of NSSD and the preciseness of the phase correlation together yield an efficient approach to find the best candidate point with sub-pixel accuracy in stereo image pairs. The task of the NSSD in this case is to approach the candidate pixel roughly. Afterwards the location of the candidate is refined by an enhanced phase correlation based method which in contrast to the NSSD has to run only once for each selected pixel.

Keywords: stereo matching, sub-pixel accuracy, phase correlation, SVD, NSSD

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

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We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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Authors: Andrei Bejan, Luminita Marin, Dalila Belei

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Phenothiazine with electron-rich nitrogen and sulfur heteroatoms has a high electron-donating ability which promotes a good conjugation and therefore low band-gap with consequences upon charge carrier mobility improving and shifting of light emission in visible domain. Moreover, its non-planar butterfly conformation inhibits molecular aggregation and thus preserves quite well the fluorescence quantum yield in solid state compared to solution. Therefore phenothiazine and its derivatives are promising hole transport materials for use in organic electronic and optoelectronic devices as light emitting diodes, photovoltaic cells, integrated circuit sensors or driving circuits for large area display devices. The objective of this paper was to obtain a series of new phenothiazine derivatives by introduction of different electron withdrawing substituents as formyl, carboxyl and cyanoacryl units in order to create a push pull system which has potential to improve the electronic and optical properties. Bromine atom was used as electrono-donor moiety to extend furthermore the existing conjugation. The understudy compounds were structural characterized by FTIR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Besides, the single crystal X-ray diffraction brought information regarding the supramolecular architecture of the compounds. Photophysical properties were monitored by UV-vis and photoluminescence spectroscopy, while the electrochemical behavior was established by cyclic voltammetry. The absorption maxima of the studied compounds vary in a large range (322-455 nm), reflecting the different electronic delocalization degree, depending by the substituent nature. In a similar manner, the emission spectra reveal different color of emitted light, a red shift being evident for the groups with higher electron withdrawing ability. The emitted light is pure and saturated for the compounds containing strong withdrawing formyl or cyanoacryl units and reach the highest quantum yield of 71% for the compound containing bromine and cyanoacrilic units. Electrochemical study show reversible oxidative and reduction processes for all the compounds and a close correlation of the HOMO-LUMO band gap with substituent nature. All these findings suggest the obtained compounds as promising materials for optoelectronic devices.

Keywords: electrochemical properties, phenothiazine derivatives, photoluminescence, quantum yield

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Authors: Somayyeh Salari, Marziyeh Nayefi, Mohsen Sari, Mehdi Behgar

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This study was conducted to evaluate the effect of electron beam- irradiated cottonseed meal at a dose of 30 KGy on carcass characteristics and some blood parameters of broiler chicks. Various levels of cottonseed meal (CSM) (0, 12, and 24%, radiation and no radiation) were used with 5 dietary treatments, 4 replicates and 10 birds of each for 42 days in completely randomized design. At 42 d of age, two birds per pen were randomly selected for determination of carcass characteristics and blood parameters. Relative weights of liver, gastrointestinal tract (GI), pancreatic, gizzard and abdominal fat were increased with increasing levels of CSM in the diet (p<0/05). Glucose, cholesterol, HDL, triglyceride, and phosphorous concentrations increased and LDL concentration decreased as the dietary CSM levels increased (p<0/05). But radiation had not significant effect on blood parameters. Electron irradiation seems to be a good procedure to improve the nutritional quality of CSM but it seems higher dose of it was needed to improve blood parameters of chickens.

Keywords: blood parameters, carcass characteristics, cottonseed meal, electron beam

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Authors: Mohita Singh, Sunil Sachdev, Amrita Singh

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Background and Aim: Physical aerobic exercises promote positive changes in one’s mental health, intelligence, and ability to cope with stressful encounters. The present study was designed to explore the correlation between intelligence and stress parameters and to assess the correlation between the same parameters after the practice of one month of moderate-intensity physical exercise. Method: The study was conducted on thirty-five healthy male volunteer students to assess the correlation between stress parameters in subjects with varying level of general intelligence (GI) and emotional intelligence (EI). Correlation studies were again conducted after one month between the same parameters to evaluate the effect of moderate-intensity physical exercise (MIPE). Baseline values were recorded using standard scales. Result: IQ and EQ correlated negatively with both acute and chronic stress parameters and positively with each other. A positive correlation was found between acute and chronic stress. With the practice of one month of moderate-intensity physical exercise, there was significant increment between the parameters under study and hence improved results. Conclusion: MIPE improved correlation between GI, EI, stress parameters, and thus reduced stress and improved intelligence.

Keywords: emotional intelligence, general intelligence, moderate intensity physical exercise, stress response

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Authors: N. S. Vassilieva-Vashakmadze, R. A. Gakhokidze, I. M. Khachatryan

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In the first part of the paper it is shown that both the depolarization of the cytoplasmic membrane of rods observed in invertebrates and hyperpolarization characteristic of vertebrates on the light may activate the functioning of ion (Na+) channels of cytoplasmic membrane of rods and thus provide the emergence of nerve impulse and its transfer to the neighboring neuron etc. In the second part, using the quantum mechanical program for modeling of the molecular processes, we got a clear picture demonstrating the effect of charged phosphate groups on the protein components of α-helical subunits of the visual rhodopsin receptor. The analysis shows that the phosphorylation of terminal amino acid of seventh α-helical subunits of the visual rhodopsin causes a redistribution of electron density on the atoms, i.e. polarization of subunits, also the changing the configuration of the nuclear subsystem, which corresponds to the deformation process in the molecule. Based on the use of models it can be concluded that this system has an internal relationship between polarization and deformation processes that indicates on the allosteric effect. The allosteric effect is based on quantum-mechanical principle of the self-consistency of the molecules.

Keywords: membrane potential, ion channels, visual rhodopsin, allosteric effect

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Authors: Mahesh Koti

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In this paper, we present a quantum transport study of a quantum dot in steady state in the presence of static gate potential. We consider a quantum dot coupled to the two metallic leads. The quantum dot under study is modeled through Anderson Impurity Model (AIM) with hopping parameter modulated through voltage drop between leads and the central dot region. Based on the Landauer's formula derived from Nonequilibrium Green's Function and Single Electron Theory, the essential ingredients of transport properties are revealed. We show that the results out of two approaches closely agree with each other. We demonstrate that Landauer current response derived from single electron approach converges with non-zero interaction through gate potential whereas Landauer current response derived from Nonequilibrium Green's Function (NEGF) hits a pole.

Keywords: Anderson impurity model (AIM), nonequilibrium Green's function (NEGF), Landauer's formula, single electron analysis

Procedia PDF Downloads 438

Authors: A. Chellil, A. Nour, S. Lecheb, H. Mechakra, A. Bouderba, H. Kebir

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In this paper, the dynamic response for the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor blade is developed. The use of the composite material for the rotor, offers a good stability. Numerical calculations on the model develop of three dimensions prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed to determine the vibratory responses due to various excitations.

Keywords: rotor, composite, damage, finite element, numerical

Procedia PDF Downloads 501

Authors: Mehrnaz Alibeikloo, Hadi Khabbaz, Behzad Fatahi

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Probabilistic analysis has become one of the most popular methods to quantify and manage geotechnical risks due to the spatial variability of soil input parameters. The correlation length is one of the key factors of quantifying spatial variability of soil parameters which is defined as a distance within which the random variables are correlated strongly. This paper aims to assess the impact of correlation length on the long-term settlement of soft soils improved with preloading. The concept of 'worst-case' spatial correlation length was evaluated by determining the probability of failure of a real case study of Vasby test fill. For this purpose, a finite difference code was developed based on axisymmetric consolidation equations incorporating the non-linear elastic visco-plastic model and the Karhunen-Loeve expansion method. The results show that correlation length has a significant impact on the post-construction settlement of soft soils in a way that by increasing correlation length, probability of failure increases and the approach to asymptote.

Keywords: Karhunen-Loeve expansion, probability of failure, soft soil settlement, 'worst case' spatial correlation length

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Authors: Ghazi Bouaziz, Abderrahim Derouiche, Damien Brulin, Hélène Pigot, Eric Campo

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Automatic ADL classification is a crucial part of ambient assisted living technologies. It allows to monitor the daily life of the elderly and to detect any changes in their behavior that could be related to health problem. But detection of ADLs is a challenge, especially because each person has his/her own rhythm for performing them. Therefore, we used a correlation matrix to extract custom rules that enable to detect ADLs, including eating activity. Data collected from 3 different individuals between 35 and 105 days allows the extraction of personalized eating patterns. The comparison of the results of the process of eating activity extracted from the correlation matrices with the declarative data collected during the survey shows an accuracy of 90%.

Keywords: elderly monitoring, ADL identification, matrix correlation, meal-taking activity

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Authors: Chundong Li, V. V. Neshchimenko, M. M. Mikhailov

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The effect of the modification of ZnO powders by ZrO2, Al2O3, TiO2, SiO2, CeO2 and Y2O3 nanoparticles with a concentration of 1-30 wt % is investigated by diffuse reflectance spectra within the wavelength range 200 to 2500 nm before and after 100 keV proton and electron irradiation. It has been established that the introduction of nanoparticles ZrO2, Al2O3 enhances the optical stability of the pigments under proton irradiation, but reduces it under electron irradiation. Modifying with TiO2, SiO2, CeO2, Y2O3 nanopowders leads to decrease radiation stability in both types of irradiation. Samples modified by 5 wt. % of ZrO2 nanoparticles have the highest stability of optical properties after proton exposure. The degradation of optical properties under electron irradiation is not high for this concentration of nanoparticles. A decrease in the absorption of pigments modified with nanoparticles proton exposure is determined by a decrease in the intensity of bands located in the UV and visible regions. After electron exposure the absorption bands have in the whole spectrum range.

Keywords: irradiation, nanopowders, radiation stability, zinc oxide

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Authors: Kefale W. Yizengaw, Delele Worku Ayele, Jyh-Chiang Jiang

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The catalytic co-conversion of CO₂ and CH₄ to value-added compounds has become one of the promising approaches to addressing global climate change by having valuable fossil fuels. Thedirect co-conversion of CO₂ and CH₄ to value-added compounds is attractive but tremendously challenging because of both molecules' thermodynamic stability and kinetic inertness. In the present study, a single iridium atom doped and a single oxygen atom defect hematite (110)surface model catalyst, which can comprehend direct C–O coupling based on simultaneous activation of CO2 and CH4 was studied using density functional theory plus U (DFT + U)calculations. The presence of dual active sites on the Ir/Fe₂O₃(110)-OV surface catalyst enablesCO₂ activation on the Ir site and CH₄ activation at the defect site. The electron analysis for the theco-adsorption of CO₂ and CH₄ deals with the electron redistribution on the surface and clearly shows the synergistic effect for simultaneous CO₂ and CH₄ activation on Ir/α- Fe₂O₃(110)-OVsurface. The microkinetic analysis shows that the dissociation of CH4 to CH3 * and H* plays an excellent role in the C–O coupling. The coverage analysis for the intermediate products of the microkinetic simulation results indicates that C–O coupling is the reaction limiting step. Finally, after the CH₃O* intermediate product species is produced, the radical hydrogen species spontaneously diffuse to the CH3O* intermediate product to form methanol at around 490 [K]. The present work provides mechanistic and kinetic insights into the direct C–O coupling of CO₂and CH₄, which could help design more-efficient catalysts.

Keywords: co-conversion, C–O coupling, doping, oxygen vacancy, microkinetic

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Authors: Abhishek Kumar, Mohamed Awadein, Georg Gramse, Luyang Song, He Sun, Wolfgang Schofberger, Stefan Müllegger

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Electron transfer is a crucial part of chemical reactions which drive everyday processes. With the help of an electro-chemical radio frequency scanning tunneling microscopy (EC-RF-STM) setup, we are observing single electron mediated oxidation-reduction processes in molecules like ferrocene and transition metal corroles. Combining the techniques of scanning microwave microscopy and cyclic voltammetry allows us to monitor such processes with attoampere sensitivity. A systematic study of such phenomena would be critical to understanding the nano-scale behavior of catalysts, molecular sensors, and batteries relevant to the development of novel material and energy applications.

Keywords: radiofrequency, STM, cyclic voltammetry, ferrocene

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Authors: Minas Balyan

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In the third-order nonlinear Takagi’s equations for monochromatic waves and in the third-order nonlinear time-dependent dynamical diffraction equations for X-ray pulses for forbidden reflections the Fourier-coefficients of the linear and the third order nonlinear susceptibilities are zero. The dynamical diffraction in the nonlinear case is related to the presence in the nonlinear equations the terms proportional to the zero order and the second order nonzero Fourier coefficients of the third order nonlinear susceptibility. Thus in the third order nonlinear Bragg diffraction case a nonlinear analogue of the well known Renninger effect takes place. In this work, the ‘third order nonlinear Renninger effect’ is considered theoretically and numerically. If the reflection exactly is forbidden the diffracted wave’s amplitude is zero both in Laue and Bragg cases since the boundary conditions and dynamical diffraction equations are compatible with zero solution. But in real crystals due to some percent of dislocations and other localized defects, the atoms are displaced with respect to their equilibrium positions. Thus in real crystals susceptibilities of forbidden reflection are by some order small than for usual not forbidden reflections but are not exactly equal to zero. The numerical calculations for susceptibilities two order less than for not forbidden reflection show that in Bragg geometry case the nonlinear reflection curve’s behavior is the same as for not forbidden reflection, but for forbidden reflection the rocking curves’ width, center and boundaries are two order sensitive on the input intensity value. This gives an opportunity to investigate third order nonlinear X-ray dynamical diffraction for not intense beams – 0.001 in the units of critical intensity.

Keywords: third order nonlinearity, Bragg diffraction, nonlinear Renninger effect, rocking curves

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Authors: E. Güler, M. Güler

Abstract:

We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.

Keywords: UO2, elastic constants, bulk modulus, mechanical properties

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Authors: Nelson Nenuwe

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The behavior of interacting electrons in one dimension was studied by calculating correlation functions and critical exponents at zero and external magnetic fields for arbitrary band filling. The technique employed in this study is based on the conformal field theory (CFT). The charge and spin degrees of freedom are separated, and described by two independent conformal theories. A detailed comparison of the t-J model with the repulsive Hubbard model was then undertaken with emphasis on their Tomonaga-Luttinger (TL) liquid properties. Near half-filling the exponents of the t-J model take the values of the strong-correlation limit of the Hubbard model, and in the low-density limit the exponents are those of a non-interacting system. The critical exponents obtained in this study belong to the repulsive TL liquid (conducting phase) and attractive TL liquid (superconducting phase). The theoretical results from this study find applications in one-dimensional organic conductors (TTF-TCNQ), organic superconductors (Bechgaard salts) and carbon nanotubes (SWCNTs, DWCNTs and MWCNTs). For instance, the critical exponent at from this study is consistent with the experimental result from optical and photoemission evidence of TL liquid in one-dimensional metallic Bechgaard salt- (TMTSF)2PF6.

Keywords: critical exponents, conformal field theory, Hubbard model, t-J model

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Authors: E. Güler, M. Güler

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We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

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Authors: Anatoly D. Pluzhnikov, Elena N. Pribludova, Alexander G. Ryndyk

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In conjunction with the problem of the target selection on a clutter background, the analysis of the scanning rate influence on the spatial-temporal signal structure, the generalized multivariate correlation function and the quality of the resolution with the increase pulse repetition frequency is made. The possibility of the object space-distance resolution, which is conditioned by the range-to-angle conversion with an increased scanning rate, is substantiated. The calculations for the real cylindrical array at high scanning rate are presented. The high scanning rate let to get the signal to noise improvement of the order of 10 dB for the space-time signal processing.

Keywords: antenna pattern, array, signal processing, spatial resolution

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Authors: Dian Ariyawati, Romi Sukoco, Sinung Agung Joko

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Background: Postural Orthostatic Tachycardia Syndrome (POTS) is a form of orthostatic intolerance caused by autonomic dysfunction. POTS predominantly occurs in young women. Regular exercise has proven to improve the organ system functions, including autonomous systems. The aim of this research was to determine the correlation between exercise frequency and POTS in young women. Method: 510 young women (16-23 years of age) were screened. They were obtained by interview and physical examination. The diagnosis of POTS was performed with Active Stand Test (AST) and heart rate measurement using a pulsemeter. There were 29 young women who suffered from POTS. The exercise frequency was obtained by interview. Data was statistically analyzed using Spearman Correlation test. Result: The subjects’, who tested positive for POTS didn’t perform regular exercise. The Spearman correlation test showed there was a moderate negative correlation between exercise frequency and POTS in young women (r = -0.487, p < 0.00). Conclusion: There is a moderate reverse correlation between exercise frequency and POTS in young women. Further studies are suggested to develop an exercise program for young who suffered from POTS.

Keywords: POTS, autonomic dysfunction, exercise frequency, young woman

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Authors: Eun Ko, Moonsung Choi, Sooim Shin

Abstract:

4,4’-Dichlorodiphenyltrichloroethane (4,4’-DDT) is colorless, odorless organochlorine and known as persistent toxic organic pollutant accumulated in organs. In this study, effects of 4,4’-DDT on activities of mitochondrial electron transport chain system was analyzed. 4,4’-DDT is directly treated to isolated mitochondria from eyes of zebrafish and then activities of mitochondrial complex I, II, III, IV were measured spectrophotometrically. The reaction was proceeded immediately after adding 4,4’-DDT to examine the short-term exposing effects of persistent organic pollutant. As a result, high concentration of 4,4’-DDT treated mitochondria exhibited slightly enhanced activity in all complexes than non-treated one except complex III in male. Particularly, 4,4’-DDT was more effective on enzymatic activity in mitochondria isolated from eyes of male zebrafish. These results represented that 4,4’-DDT might temporarily induce to open up ion channel on isolated mitochondria resulting in increasing the functional activity of mitochondrial electron transport chain system.

Keywords: electron transport chain, mitochondrial function, persistent organic pollutant, spectrophotometric assay, zebrafish

Procedia PDF Downloads 185

Authors: Feroz A. Shah, M. H. Balkhi

Abstract:

The study was aimed at to record the distribution and prevalence of various metazoan parasites of fish from hill stream/coldwater fishes of various water bodies of northwest Himalayan region of India. Snow trout (Schizoth oracids) from eutrophic lakes and fresh water streams were collected from January to December 2012, to study the impact of environmental factors on the dynamics and distribution of parasitic infection. The prevalence of helminth parasites was correlated with available physico-chemical parameters including water temperature, pH and dissolved oxygen (DO). The most abundant parasitic infection recorded during this study was Adenoscolex sp. (Cestode parasite) which showed positive correlation with pH (significant p≤0.05) negative correlation with temperature. The Bothriocephalus was having positive correlation with water temperature while as negative correlation was observed with pH and DO. The correlation between Diplozoon sp. and Clinostomum sp. with the physiochemical parameters were non-significant.

Keywords: hill stream fishes, parasites, Western Himalayas, prevelance

Procedia PDF Downloads 370