Search results for: nuclear density distribution.

Authors: A. Amar

Abstract:

A new model namely, the crystal model, has been modified to calculate radius and density distribution of light nuclei up to 8Be. The crystal model has been modified according to solid state physics which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has been obtained from the analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in general form. The equation used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in 6Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+6,7Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both radius and density distribution of light nuclei. The model failed to calculate the radius of 9Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear lattice, crystal model, light nuclei, nuclear density distributions

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Authors: Keuk Jong Yu, Sang Hee Kang, Sung Chang You

Abstract:

In Korea, the technology of a load fo nuclear power plant has been being developed. automatic controller which is able to control temperature and axial power distribution was developed. identification algorithm and a model predictive contact former transforms the nuclear reactor status into numerically. And the latter uses them and ge manipulated values such as two kinds of control ro this automatic controller, the performance of a coperation was evaluated. As a result, the automatic generated model parameters of a nuclear react to nuclear reactor average temperature and axial power the desired targets during a daily load follow.

Keywords: axial power distribution, model reactor temperature, system identification

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Authors: Bachir Chemani, Rachid Halfaoui

Abstract:

The aim of work is to define the distribution density of winding yarn on cylindrical and conical bobbins. It is known that parallel winding gives greater density and more regular distribution, but the unwinding of yarn is much more difficult for following process. The conical spool has an enormous advantage during unwinding and may contain a large amount of yarns, but the density distribution is not regular because of difference in diameters. The variation of specific density over the reel height is explained generally by the sudden change of winding speed due to direction movement variation of yarn. We determined the conditions of uniform winding and developed a calculate model to the change of the specific density of winding wire over entire spool height.

Keywords: Textile, cylindrical bobbins, conical bobbins, parallel winding, cross winding.

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Authors: Abd Elrahman Elgamala, N. Darwish, I. Bondouk, Sh. Hamada

Abstract:

Available experimental angular distributions for ⁶Li elastically scattered from ¹⁶O nucleus in the energy range 13.0–50.0 MeV are investigated and reanalyzed using optical model of the conventional phenomenological potential and also using double folding optical model of different interaction models: DDM3Y1, CDM3Y1, CDM3Y2, and CDM3Y3. All the involved models of interaction are of M3Y Paris except DDM3Y1 which is of M3Y Reid and the main difference between them lies in the different values for the parameters of the incorporated density distribution function F(ρ). We have extracted the renormalization factor N_R for ⁶Li+¹⁶O nuclear system in the energy range 13.0–50.0 MeV using the aforementioned interaction models.

Keywords: Elastic scattering, optical model, folding potential, density distribution.

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Authors: John N. Haddad, Serge B. Provost

Abstract:

Given a bivariate normal sample of correlated variables, (Xi, Yi), i = 1, . . . , n, an alternative estimator of Pearson’s correlation coefficient is obtained in terms of the ranges, |Xi − Yi|. An approximate confidence interval for ρX,Y is then derived, and a simulation study reveals that the resulting coverage probabilities are in close agreement with the set confidence levels. As well, a new approximant is provided for the density function of R, the sample correlation coefficient. A mixture involving the proposed approximate density of R, denoted by hR(r), and a density function determined from a known approximation due to R. A. Fisher is shown to accurately approximate the distribution of R. Finally, nearly exact density approximants are obtained on adjusting hR(r) by a 7th degree polynomial.

Keywords: Sample correlation coefficient, density approximation, confidence intervals.

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Authors: Arafa A. Alholaisi, Jamal H. Madani, M. A. Alvi

Abstract:

The radial form of nuclear matter distribution, charge and the shape of nuclei are essential properties of nuclei, and hence, are of great attention for several areas of research in nuclear physics. More than last three decades have witnessed a range of experimental means employing leptonic probes (such as muons, electrons etc.) for exploring nuclear charge distributions, whereas the hadronic probes (for example alpha particles, protons, etc.) have been used to investigate the nuclear matter distributions. In this paper, p-^9,11Li elastic scattering differential cross sections in the energy range  to  MeV have been studied by means of Coulomb modified Glauber scattering formalism. By applying the semi-phenomenological Bhagwat-Gambhir-Patil [BGP] nuclear density for loosely bound neutron rich ¹¹Li nucleus, the estimated matter radius is found to be 3.446 fm which is quite large as compared to so known experimental value 3.12 fm. The results of microscopic optical model based calculation by applying Bethe-Brueckner–Hartree–Fock formalism (BHF) have also been compared. It should be noted that in most of phenomenological density model used to reproduce the p-¹¹Li differential elastic scattering cross sections data, the calculated matter radius lies between 2.964 and 3.55 fm. The calculated results with phenomenological BGP model density and with nucleon density calculated in the relativistic mean-field (RMF) reproduces p-⁹Li and p-¹¹Li experimental data quite nicely as compared to Gaussian- Gaussian or Gaussian-Oscillator densities at all energies under consideration. In the approach described here, no free/adjustable parameter has been employed to reproduce the elastic scattering data as against the well-known optical model based studies that involve at least four to six adjustable parameters to match the experimental data. Calculated reaction cross sections σ_R for p-¹¹Li at these energies are quite large as compared to estimated values reported by earlier works though so far no experimental studies have been performed to measure it.

Keywords: Bhagwat-Gambhir-Patil density, coulomb modified Glauber model, halo nucleus, optical limit approximation.

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Authors: B. I. Lee, S. I. Kim, D. H. Suh, J. I. Kim, Y. K. Lim

Abstract:

A total of 33,680 nuclear power plants (NPPs) workers were monitored and recorded from 1990 to 2007. According to the record, the average individual radiation dose has been decreasing continually from it 3.20 mSv/man in 1990 to 1.12 mSv/man at the end of 2007. After the International Commission on Radiological Protection (ICRP) 60 recommendation was generalized in South Korea, no nuclear power plant workers received above 20 mSv radiation, and the numbers of relatively highly exposed workers have been decreasing continuously. The age distribution of radiation workers in nuclear power plants was composed of mainly 20-30- year-olds (83%) for 1990 ~ 1994 and 30-40-year-olds (75%) for 2003 ~ 2007. The difference in individual average dose by age was not significant. Most (77%) of NPP radiation exposures from 1990 to 2007 occurred mostly during the refueling period. With regard to exposure type, the majority of exposures were external exposures, representing 95% of the total exposures, while internal exposures represented only 5%. External effective dose was affected mainly by gamma radiation exposure, with an insignificant amount of neutron exposure. As for internal effective dose, tritium (3H) in the pressurized heavy water reactor (PHWR) was the biggest cause of exposure.

Keywords: Dose distribution, External exposure, Nuclear powerplant, Occupational radiation dose

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Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

Abstract:

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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Authors: Ahmad Seif, Karim Zare, Asadallah Boshra, Mehran Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were carried out on the geometrically optimized model. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the model can be divided into seven layers of nuclei with an equivalent electrostatic environment where those nuclei at the ends of tubes have a very strong electrostatic environment compared to the other nuclei along the length of tubes. The calculations were performed via Gaussian 98 package of program.

Keywords: Armchair Nanotube, Density Functional Theory, Nuclear Quadrupole Resonance.

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Authors: Yinchang Du, Yangfang Li

Abstract:

In this work, we used the single Langmuir probe to measure the plasma density distribution in an geometrically asymmetric capacitive coupled plasma discharge system. Because of the frame structure of powered electrode, the plasma density was not homogeneous in the discharge volume. It was higher under the frame, but lower in the centre. Finite element simulation results showed a good agreement with the experiment results. To increase the electron density in the central volume and improve the homogeneity of the plasma, we added an auxiliary electrode, powered by DC voltage, in the simulation geometry. The simulation results showed that the auxiliary electrode could alter the potential distribution and improve the density homogeneity effectively.

Keywords: Capacitive coupled discharge, asymmetric discharge, homogeneous plasma.

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Authors: Elham Zamiri

Abstract:

In this research, we have focused on numeral simulation of a fuel rod in order to examine distribution of heat temperature in components of fuel rod by Fluent software by providing steady state, single phase fluid flow, frequency heat flux in a fuel rod in nuclear reactor to numeral simulation. Results of examining different layers of a fuel rod consist of fuel layer, gap, pod, and fluid cooling flow, also examining thermal properties and fluids such as heat transition rate and pressure drop. The obtained results through analytical method and results of other sources have been compared and have appropriate correspondence. Results show that using heavy water as cooling fluid along with few layers of gas and pod have the ability of reducing the temperature from above 300 ^◦C to 70 ^◦C. This investigation is developable for any geometry and material used in the nuclear reactor.

Keywords: Nuclear fuel fission, numberal simulation, fuel rod, reactor, fluent software.

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Authors: M. Ghanaatian, N. Ghahramany, A. Bazrafshan

Abstract:

Following the laser ablation studies leading to a theory of nuclei confinement by a Debye layer mechanism, we present here numerical evaluations for the known stable nuclei where the Coulomb repulsion is included as a rather minor component especially for lager nuclei. In this research paper the required physical conditions for the formation and stability of nuclei particularly endothermic nuclei with mass number greater than to which is an open astrophysical question have been investigated. Using the Debye layer mechanism, nuclear surface energy, Fermi energy and coulomb repulsion energy it is possible to find conditions under which the process of nucleation is permitted in early universe. Our numerical calculations indicate that about 200 second after the big bang at temperature of about 100 KeV and subrelativistic region with nucleon density nearly equal to normal nuclear density namely, 10cm all endothermic and exothermic nuclei have been formed.

Keywords: Endothermic nuclear synthesis, Fermi energy, Surface tension, Debye length.

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Authors: Sh. Hamada

Abstract:

The current work aims to study the rainbow like-structure observed in the elastic scattering of alpha particles on both ¹²C and ¹⁶O nuclei. We reanalyzed the experimental elastic scattering angular distributions data for α+¹²C and α+¹⁶O nuclear systems at different energies using both optical model and double folding potential of different interaction models such as: CDM3Y1, DDM3Y1, CDM3Y6 and BDM3Y1. Potential created by BDM3Y1 interaction model has the shallowest depth which reflects the necessity to use higher renormalization factor (N_r). Both optical model and double folding potential of different interaction models fairly reproduce the experimental data.

Keywords: Nuclear rainbow, elastic scattering, optical model, double folding, density distribution.

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Authors: Myungraee Cha, Jun Seok Kim, Seung Hwan Park, Jun-Geol Baek

Abstract:

In manufacturing industries, development of measurement leads to increase the number of monitoring variables and eventually the importance of multivariate control comes to the fore. Statistical process control (SPC) is one of the most widely used as multivariate control chart. Nevertheless, SPC is restricted to apply in processes because its assumption of data as following specific distribution. Unfortunately, process data are composed by the mixture of several processes and it is hard to estimate as one certain distribution. To alternative conventional SPC, therefore, nonparametric control chart come into the picture because of the strength of nonparametric control chart, the absence of parameter estimation. SVDD based control chart is one of the nonparametric control charts having the advantage of flexible control boundary. However,basic concept of SVDD has been an oversight to the important of data characteristic, density distribution. Therefore, we proposed DW-SVDD (Density Weighted SVDD) to cover up the weakness of conventional SVDD. DW-SVDD makes a new attempt to consider dense of data as introducing the notion of density Weight. We extend as control chart using new proposed SVDD and a simulation study of various distributional data is conducted to demonstrate the improvement of performance.

Keywords: Density estimation, Multivariate control chart, Oneclass classification, Support vector data description (SVDD)

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Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk

Abstract:

Elastic scattering of Protons and deuterons from ¹¹B nuclei at different p, d energies have been analyzed within the framework of optical model code (ECIS88). The elastic scattering of ³He+¹¹B nuclear system at different ³He energies have been analyzed using double folding model code (FRESCO). The real potential obtained from the folding model was supplemented by a phenomenological imaginary potential, and during the fitting process the real potential was normalized and the imaginary potential optimized. Volumetric integrals of the real and imaginary potential depths (J_R, J_W) have been calculated for ³He+¹¹B system. The agreement between the experimental data and the theoretical calculations in the whole angular range is fairly good. Normalization factor N_r is calculated in the range between 0.70 and 1.236.

Keywords: Elastic scattering, optical model parameters, double folding model, nuclear density distribution.

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Authors: Eggertson, E.C. Kapulla, R, Fokken, J, Prasser, H.M.

Abstract:

The turbulent mixing of coolant streams of different temperature and density can cause severe temperature fluctuations in piping systems in nuclear reactors. In certain periodic contraction cycles these conditions lead to thermal fatigue. The resulting aging effect prompts investigation in how the mixing of flows over a sharp temperature/density interface evolves. To study the fundamental turbulent mixing phenomena in the presence of density gradients, isokinetic (shear-free) mixing experiments are performed in a square channel with Reynolds numbers ranging from 2-500 to 60-000. Sucrose is used to create the density difference. A Wire Mesh Sensor (WMS) is used to determine the concentration map of the flow in the cross section. The mean interface width as a function of velocity, density difference and distance from the mixing point are analyzed based on traditional methods chosen for the purposes of atmospheric/oceanic stratification analyses. A definition of the mixing layer thickness more appropriate to thermal fatigue and based on mixedness is devised. This definition shows that the thermal fatigue risk assessed using simple mixing layer growth can be misleading and why an approach that separates the effects of large scale (turbulent) and small scale (molecular) mixing is necessary.

Keywords: Concentration measurements, Mixedness, Stablystratified turbulent isokinetic mixing layer, Wire mesh sensor

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Authors: Todor Penchev, Dimitar Karastojanov, Ivan Altaparmakov

Abstract:

For briquetting of metal chips are used hydraulic and mechanical presses. The density of the briquettes in this case is about 60% - 70 % on the density of solid metal. In this work are presented the results of experimental studies for briquetting of metal chips, by using a new technology for impact briquetting. The used chips are by Armco iron, steel, cast iron, copper, aluminum and brass. It has been found that: (i) in a controlled impact the density of the briquettes can be increases up to 30%; (ii) at the same specific impact energy Es (J/sm3) the density of the briquettes increases with increasing of the impact velocity; (iii), realization of the repeated impact leads to decrease of chips density, which can be explained by distribution of elastic waves in the briquette.

Keywords: Briquetting, chips briquetting, impact briquetting.

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Authors: I. Mahariq, I. Arpacı

Abstract:

Dramatic growth in the population requires a parallel increase in the total installed capacity of electricity. Diversity, independency of resources and global warming call for installing renewable and nuclear energy plants. Several types of energy plants exist in Turkey; however, nuclear energy with its several attractive features is not utilized at all. This study presents the available energy resources in Turkey and reviews major challenges and opportunities in nuclear energy. At the end of this paper, some conclusions are stated.

Keywords: Nuclear, energy resources, challenges, opportunities, Turkey.

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Authors: Morteza Fathipour, Seyed Nasrolah Anousheh, Kaveh Ghiafeh Davoudi, Vala Fathipour

Abstract:

A device analysis of the photoconductive semiconductor switch is carried out to investigate distribution of electric field and carrier concentrations as well as the current density distribution. The operation of this device was then investigated as a switch operating in X band. It is shown that despite the presence of symmetry geometry, switch current density of the on-state steady state mode is distributed asymmetrically throughout the device.

Keywords: Band X, Gallium-Arsenide, Mixed mode, PCSS, Photoconductivity.

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Authors: A. Jamekhorshid, G. Karimi, I. Noshadi, A. Jahangiri

Abstract:

Non-uniform current distribution in polymer electrolyte membrane fuel cells results in local over-heating, accelerated ageing, and lower power output than expected. This issue is very critical when fuel cell experiences water flooding. In this work, the performance of a PEM fuel cell is investigated under cathode flooding conditions. Two-dimensional partially flooded GDL models based on the conservation laws and electrochemical relations are proposed to study local current density distributions along flow fields over a wide range of cell operating conditions. The model results show a direct association between cathode inlet humidity increases and that of average current density but the system becomes more sensitive to flooding. The anode inlet relative humidity shows a similar effect. Operating the cell at higher temperatures would lead to higher average current densities and the chance of system being flooded is reduced. In addition, higher cathode stoichiometries prevent system flooding but the average current density remains almost constant. The higher anode stoichiometry leads to higher average current density and higher sensitivity to cathode flooding.

Keywords: Current distribution, Flooding, Hydrogen energysystem, PEM fuel cell.

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Authors: V. Anastasov, I.Khamis

Abstract:

The paper presents an overview of environmental issues that may be expected with nuclear desalination. The analysis of coupling nuclear power with desalination plants indicates that adverse marine impacts can be mitigated with alternative intake designs or cooling systems. The atmospheric impact of desalination may be greatly reduced through the coupling with nuclear power, while maximizing the socio-economic benefit for both processes. The potential for tritium contamination of the desalinated water was reviewed. Experience with the systems and practices related to the radiological quality of the product water, shows no examples of cross-contamination. Furthermore, the indicators for the public acceptance of nuclear desalination, as one of the most important sustainability aspects of any such large project, show a positive trend. From the data collected, a conclusion is made that nuclear desalination should be supported by decision-makers.

Keywords: Environmental impacts, nuclear desalination, publicacceptance, tritium.

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Authors: Abir Yahya, Hacen Dhahri, Khalifa Slimi

Abstract:

The present paper deals with a numerical simulation of temperature field inside a solid oxide fuel cell (SOFC) components. The temperature distribution is investigated using a co-flow planar SOFC comprising the air and fuel channel and two-ceramic electrodes, anode and cathode, separated by a dense ceramic electrolyte. The Lattice Boltzmann method (LBM) is used for the numerical simulation of the physical problem. The effects of inlet temperature, anode thermal conductivity and current density on temperature distribution are discussed. It was found that temperature distribution is very sensitive to the inlet temperature and the current density.

Keywords: Solid oxide fuel cell, Heat sources, temperature, Lattice Boltzmann method.

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Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.

Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.

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Authors: Nuseiba M. Altarawneh, Suhuai Luo, Brian Regan, Guijin Tang

Abstract:

Liver segmentation from medical images poses more challenges than analogous segmentations of other organs. This contribution introduces a liver segmentation method from a series of computer tomography images. Overall, we present a novel method for segmenting liver by coupling density matching with shape priors. Density matching signifies a tracking method which operates via maximizing the Bhattacharyya similarity measure between the photometric distribution from an estimated image region and a model photometric distribution. Density matching controls the direction of the evolution process and slows down the evolving contour in regions with weak edges. The shape prior improves the robustness of density matching and discourages the evolving contour from exceeding liver’s boundaries at regions with weak boundaries. The model is implemented using a modified distance regularized level set (DRLS) model. The experimental results show that the method achieves a satisfactory result. By comparing with the original DRLS model, it is evident that the proposed model herein is more effective in addressing the over segmentation problem. Finally, we gauge our performance of our model against matrices comprising of accuracy, sensitivity, and specificity.

Keywords: Bhattacharyya distance, distance regularized level set (DRLS) model, liver segmentation, level set method.

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Authors: Chang-Bin Huang, Fu-Kuang Ko

Abstract:

Taiwan was the first country in Asia to announce “Nuclear-Free Homeland" in 2002. In 2008, the new government released the Sustainable Energy Policy Guidelines to lower the nationwide CO2 emissions some time between 2016 and 2020 back to the level of year 2008, further abatement of CO2 emissions is planed in year 2025 when CO2 emissions will decrease to the level of year 2000. Besides, under consideration of the issues of energy, environment and economics (3E), the new government declared that the nuclear power is a carbon-less energy option. This study analyses the effects of nuclear power generation for CO2 abatement scenarios in Taiwan. The MARKAL-MACRO energy model was adopted to evaluate economic impacts and energy deployment due to life extension of existing nuclear power plants and build new nuclear power units in CO2 abatement scenarios. The results show that CO2 abatement effort is expensive. On the other hand, nuclear power is a cost-effective choice. The GDP loss rate in the case of building new nuclear power plants is around two thirds of the Nuclear-Free Homeland case. Nuclear power generation has the capacity to provide large-scale CO2 free electricity. Therefore, the results show that nuclear power is not only an option for Taiwan, but also a requisite for Taiwan-s CO2 reduction strategy.

Keywords: Energy model, CO2 abatement, nuclear power, economic impacts.

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Authors: A. Amar, O. Hemeda

Abstract:

A study of the structure of the nucleus with the analogy by solid-state physics has been developed. We have used binding energy to calculate R (a parameter that is proportional to the radius of the nucleus) for deuteron, alpha, and ⁸Be. The calculated parameter r calculated from solid state physics produces a probe for calculation the nuclear radii. ⁸Be has special attention as it is radioactive nucleus and the latest nucleus to be calculated from crystalline model approach. The distribution of nucleons inside the nucleus is taken to be tetrahedral for ¹⁶O. The model has failed to expect the radius of ⁹Be which is an impression about the modification should be done on the model at near future. A comparison between our calculations and those from literature has been made, and a good agreement has been obtained.

Keywords: The structure of the nucleus, binding energy, crystalline model approach, nuclear radii, tetrahedral for 16O.

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Authors: Jae-Kyung LEE, Byung-Hak CHO, Kyung-Nam Jang, Sun-Chul Jung, Ki-Yong OH, Joon-Young PARK, Jong-Seog Kim

Abstract:

The cables in a nuclear power plant are designed to be used for about 40 years in safe operation environment. However, the heat and radiation in the nuclear power plant causes the rapid performance deterioration of cables in nuclear vessels and heat exchangers, which requires cable lifetime estimation. The most accurate method of estimating the cable lifetime is to evaluate the cables in a laboratory. However, removing cables while the plant is operating is not allowed because of its safety and cost. In this paper, a robot system to estimate the cable lifetime in nuclear power plants is developed and tested. The developed robot system can calculate a modulus value to estimate the cable lifetime even when the nuclear power plant is in operation.

Keywords: Autonomous robot, Cable Inspection, Indenter, Nuclear Power Plant

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Authors: Pavlo Selyshchev

Abstract:

We consider fluctuations of defects density taking into account their interaction. Stochastic field of displacement generation rate gives random defect distribution. We determinate statistical characteristics (mean and dispersion) of random field of point defect distribution as function of defect generation parameters, temperature and properties of irradiated crystal.

 

Keywords: Irradiation, Primary Defects, Interaction, Fluctuations.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk, F. A. El-Hussiny

Abstract:

Elastic scattering of α-particles from 9Be and 11B nuclei at different alpha energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by these nuclei at different energies have been obtained. In the present calculations, the real part of the optical potential are derived by folding of nucleonnucleon (NN) interaction into nuclear matter density distribution of the projectile and target nuclei using computer code FRESCO. A density-dependent version of the M3Y interaction (CDM3Y6), which is based on the G-matrix elements of the Paris NN potential, has been used. Volumetric integrals of the real and imaginary potential depth (JR, JW) have been calculated and found to be energy dependent. Good agreement between the experimental data and the theoretical predictions in the whole angular range. In double folding (DF) calculations, the obtained normalization coefficient Nr is in the range 0.70–1.32.

Keywords: Elastic scattering of α-particles, optical model parameters, double folding model, nucleon-nucleon interaction.

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