Dye incorporation in polyphosphate gels: synthesis and theoretical calculations

Directory of Open Access Journals (Sweden)

Jordan Del Nero

2003-06-01

Full Text Available In this work we described theoretical calculations on the electronic structure and optical properties of the dyes crystal violet and malachite green based in semiempirical methods (Parametric Method 3 and Intermediate Neglect of Differential Overlap / Spectroscopic - Configuration Interaction and the synthesis of a new hybrid material based upon the incorporation of these dyes in an aluminum polyphosphate gel network. The samples are nearly transparent, free-standing thick films. The optical properties of the entrapped dyes are sensitive to chemical changes within the matrix caused either by gel aging or external stimulli such as exposition to acidic and basic vapors that can percolate within the matrix. Our theoretical modeling is in good agreement with the experimental results for the dyes.

A comparison of theoretical and solar-flare intensity ratios for the Fe XIX X-ray lines

International Nuclear Information System (INIS)

Bhatia, A.K.; Mason, H.E.; Fawcett, B.C.; Phillips, K.J.H.

1989-04-01

Atomic data consisting of energy levels, g f-values and wavelengths are presented for the Fe XIX 2s 2 2p 4 -2s 2 2p 3 3s, 2s 2 2p 3 3d arrays that give rise to lines in solar flare and active-region X-ray spectra. Collision strengths and theoretical intensity ratios are given for the 2s 2 2p 4 -2s 2 2p 3 3d lines, which occur in the 13.2-14.3 A range. Solar spectra in this range include a large number of other intense lines, notably those due to He-like Ne (Ne IX). Although the Ne IX lines are potentially the most useful indicators of electron density in solar X-ray spectra, blending with the Fe XIX lines has been a major problem for previous analyses. Comparison of observed spectra with those calculated from the Fe XIX atomic data presented here and Ne IX lines from other work indicates that there is generally good agreement. We use the calculated Fe XIX and Ne IX line spectra and several observed spectra during a flare previously analysed to estimate electron density from Ne IX line ratios, thus for the first time properly taking into account blends with Fe XIX lines. (author)

Calculating stocking rates for game ranches: substitution ratios for ...

African Journals Online (AJOL)

Calculating stocking rates for game ranches: substitution ratios for use in the Mopani ... Reports on a study conducted to quantify the overlap in ungulate resource-use on a game ranch, and to demonstrate how ... AJOL African Journals Online.

Theoretical calculations on layered perovskites: implications for photocatalysis

Directory of Open Access Journals (Sweden)

Xiang Liu

2014-12-01

Full Text Available The application of first-principles calculations to the study of layered perovskites is reviewed here, with an emphasis on properties relevant to the use of these materials in photocatalysis. First, the accuracies of the theoretical methods in common use for the study of layered perovskites are compared. The main body of the article then reviews studies of the bulk atomic and electronic structures of pure and doped perovskites; first-principles thermodynamics studies; studies of surfaces and studies of adsorption on surfaces.

Theoretical calculation of zero field splitting parameters of Cr{sup 3+} doped ammonium oxalate monohydrate

Energy Technology Data Exchange (ETDEWEB)

Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com

2015-06-15

Zero field splitting parameters (ZFSPs) D and E of Cr{sup 3+} ion doped ammonium oxalate monohydrate (AOM) are calculated with formula using the superposition model. The theoretically calculated ZFSPs for Cr{sup 3+} in AOM crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). Theoretical ZFSPs are in good agreement with the experimental ones. The energy band positions of optical absorption spectra of Cr{sup 3+} in AOM crystal calculated with CFA package are in good match with the experimental values.

Effects of pH value on growth morphology of LaPO{sub 4} nanocrystals: investigated from experiment and theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiaoyan; Zhang, Zhongju [Ocean University of China, College of Chemistry and Chemical Engineering, Qingdao (China); Zhang, Luo; Wang, Xin [Ocean University of China, Institute of Material Science and Engineering, Qingdao (China)

2016-05-15

The morphologies of the materials have strong effects on their performance in particular applications. In our experiment, we synthesized LaPO{sub 4} successfully by the typical hydrothermal method in acidic conditions. The morphologies, preferred orientation and crystal facets are characterized by scanning electron microscopy, selected-area electron diffraction and high-resolution transmission electron microscopy. Combining the experimental findings, the surface energies of two major surfaces, (110) and (031) planes, were calculated using density functional theory methods. The theoretical calculations on the slabs surface energies were performed to simulate the shape of nanoparticles by the Wulff construction. The experimental results indicate that LaPO{sub 4} prepared in this work shows rodlike structure. The equilibrium shape of clava with large length-diameter ratio is achieved. With increasing hydrogen ion concentration in solutions, the morphologies present as sticks and their length-diameter ratios tend bigger, which is consistent with experimental results to a great extent. (orig.)

Medication competency of nurses according to theoretical and drug calculation online exams: A descriptive correlational study.

Science.gov (United States)

Sneck, Sami; Saarnio, Reetta; Isola, Arja; Boigu, Risto

2016-01-01

Medication administration is an important task of registered nurses. According to previous studies, nurses lack theoretical knowledge and drug calculation skills and knowledge-based mistakes do occur in clinical practice. Finnish health care organizations started to develop a systematic verification processes for medication competence at the end of the last decade. No studies have yet been made of nurses' theoretical knowledge and drug calculation skills according to these online exams. The aim of this study was to describe the medication competence of Finnish nurses according to theoretical and drug calculation exams. A descriptive correlation design was adopted. Participants and settings All nurses who participated in the online exam in three Finnish hospitals between 1.1.2009 and 31.05.2014 were selected to the study (n=2479). Quantitative methods like Pearson's chi-squared tests, analysis of variance (ANOVA) with post hoc Tukey tests and Pearson's correlation coefficient were used to test the existence of relationships between dependent and independent variables. The majority of nurses mastered the theoretical knowledge needed in medication administration, but 5% of the nurses struggled with passing the drug calculation exam. Theoretical knowledge and drug calculation skills were better in acute care units than in the other units and younger nurses achieved better results in both exams than their older colleagues. The differences found in this study were statistically significant, but not high. Nevertheless, even the tiniest deficiency in theoretical knowledge and drug calculation skills should be focused on. It is important to identify the nurses who struggle in the exams and to plan targeted educational interventions for supporting them. The next step is to study if verification of medication competence has an effect on patient safety. Copyright © 2015 Elsevier Ltd. All rights reserved.

Theoretical calculation of solid particles deposition from the air

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Bobro Milan

2002-03-01

Full Text Available This paper presents the calculation of harmful substance deposition (air pollution from the point source (Slanèo, et al., 2001 using equation (1. The point source shall be understood as e.g. chimneys of factory, heat plant, incinerator, boiler plant, local heating plant, etc.The theoretical calculation of concentration (1, or deposition (8 is based on the study of transfer and dispersion of pollution in air (Slanèo, et al., 2000a. The movement of pollution in air consists of a movement of the air itself and a relative movement of pollution particles and air, while the movement of harmful substance in the smoke trail is under the influence of turbulent diffusion, convection and gravitation. Molecular diffusion is not important in this process. When calculating concentrations (1 and deposition (8 of air pollution on a particular place near the source, it is assumed that the air speed is constant, the direction of wind does not change with the height and the source of air pollution is time-constant. The change in the wind speed with the height depends on the stability class of atmosphere (temperature gradient (Slanèo, et al., 2000a and it is calculated using equation (10.The theoretical calculation of concentration and or deposition of harmful substance from the point source (1 and (8 shall be applied if the harmful substance particles, which leave the source, have the same density (composition, shape (spherical and size.The experimental observations of dust deposition showed the significance of 0.1-20 µm particles. The application of equation (1 to calculate the concentration is conditioned, in addition to the recognition of source parameters and meteorological conditions, by the recognition of the particle sedimentation speed, which changes with the size of particle radius (2.For a practical calculation of deposition it is therefore necessary to know the differential distribution function f(r of particle radii, which can be made on the basis

Evaluation Procedures of Random Uncertainties in Theoretical Calculations of Cross Sections and Rate Coefficients

International Nuclear Information System (INIS)

Kokoouline, V.; Richardson, W.

2014-01-01

Uncertainties in theoretical calculations may include: • Systematic uncertainty: Due to applicability limits of the chosen model. • Random: Within a model, uncertainties of model parameters result in uncertainties of final results (such as cross sections). • If uncertainties of experimental and theoretical data are known, for the purpose of data evaluation (to produce recommended data), one should combine two data sets to produce the best guess data with the smallest possible uncertainty. In many situations, it is possible to assess the accuracy of theoretical calculations because theoretical models usually rely on parameters that are uncertain, but not completely random, i.e. the uncertainties of the parameters of the models are approximately known. If there are one or several such parameters with corresponding uncertainties, even if some or all parameters are correlated, the above approach gives a conceptually simple way to calculate uncertainties of final cross sections (uncertainty propagation). Numerically, the statistical approach to the uncertainty propagation could be computationally expensive. However, in situations, where uncertainties are considered to be as important as the actual cross sections (for data validation or benchmark calculations, for example), such a numerical effort is justified. Having data from different sources (say, from theory and experiment), a systematic statistical approach allows one to compare the data and produce “unbiased” evaluated data with improved uncertainties, if uncertainties of initial data from different sources are available. Without uncertainties, the data evaluation/validation becomes impossible. This is the reason why theoreticians should assess the accuracy of their calculations in one way or another. A statistical and systematic approach, similar to the described above, is preferable.

One-run Monte Carlo calculation of effective delayed neutron fraction and area-ratio reactivity

Energy Technology Data Exchange (ETDEWEB)

Zhaopeng Zhong; Talamo, Alberto; Gohar, Yousry, E-mail: zzhong@anl.gov, E-mail: alby@anl.gov, E-mail: gohar@anl.gov [Nuclear Engineering Division, Argonne National Laboratory, IL (United States)

2011-07-01

The Monte Carlo code MCNPX has been utilized to calculate the effective delayed neutron fraction and reactivity by using the area-ratio method. The effective delayed neutron fraction β{sub eff} has been calculated with the fission probability method proposed by Meulekamp and van der Marck. MCNPX was used to calculate separately the fission probability of the delayed and the prompt neutrons by using the TALLYX user subroutine of MCNPX. In this way, β{sub eff} was obtained from the one criticality (k-code) calculation without performing an adjoint calculation. The traditional k-ratio method requires two criticality calculations to calculate β{sub eff}, while this approach utilizes only one MCNPX criticality calculation. Therefore, the approach described here is referred to as a one-run method. In subcritical systems driven by a pulsed neutron source, the area-ratio method is used to calculate reactivity (in dollar units) as the ratio between the prompt and delayed areas. These areas represent the integral of the reaction rates induced from the prompt and delayed neutrons during the pulse period. Traditionally, application of the area-ratio method requires two separate fixed source MCNPX simulations: one with delayed neutrons and the other without. The number of source particles in these two simulations must be extremely high in order to obtain accurate results with low statistical errors because the values of the total and prompt areas are very close. Consequently, this approach is time consuming and suffers from the statistical errors of the two simulations. The present paper introduces a more efficient method for estimating the reactivity calculated with the area method by taking advantage of the TALLYX user subroutine of MCNPX. This subroutine has been developed for separately scoring the reaction rates caused by the delayed and the prompt neutrons during a single simulation. Therefore the method is referred to as a one run calculation. These methodologies have

One-run Monte Carlo calculation of effective delayed neutron fraction and area-ratio reactivity

International Nuclear Information System (INIS)

Zhaopeng Zhong; Talamo, Alberto; Gohar, Yousry

2011-01-01

The Monte Carlo code MCNPX has been utilized to calculate the effective delayed neutron fraction and reactivity by using the area-ratio method. The effective delayed neutron fraction β_e_f_f has been calculated with the fission probability method proposed by Meulekamp and van der Marck. MCNPX was used to calculate separately the fission probability of the delayed and the prompt neutrons by using the TALLYX user subroutine of MCNPX. In this way, β_e_f_f was obtained from the one criticality (k-code) calculation without performing an adjoint calculation. The traditional k-ratio method requires two criticality calculations to calculate β_e_f_f, while this approach utilizes only one MCNPX criticality calculation. Therefore, the approach described here is referred to as a one-run method. In subcritical systems driven by a pulsed neutron source, the area-ratio method is used to calculate reactivity (in dollar units) as the ratio between the prompt and delayed areas. These areas represent the integral of the reaction rates induced from the prompt and delayed neutrons during the pulse period. Traditionally, application of the area-ratio method requires two separate fixed source MCNPX simulations: one with delayed neutrons and the other without. The number of source particles in these two simulations must be extremely high in order to obtain accurate results with low statistical errors because the values of the total and prompt areas are very close. Consequently, this approach is time consuming and suffers from the statistical errors of the two simulations. The present paper introduces a more efficient method for estimating the reactivity calculated with the area method by taking advantage of the TALLYX user subroutine of MCNPX. This subroutine has been developed for separately scoring the reaction rates caused by the delayed and the prompt neutrons during a single simulation. Therefore the method is referred to as a one run calculation. These methodologies have been

Impacts of data covariances on the calculated breeding ratio for CRBRP

International Nuclear Information System (INIS)

Liaw, J.R.; Collins, P.J.; Henryson, H. II; Shenter, R.E.

1983-01-01

In order to establish confidence on the data adjustment methodology as applied to LMFBR design, and to estimate the importance of data correlations in that respect, an investigation was initiated on the impacts of data covariances on the calculated reactor performance parameters. This paper summarizes the results and findings of such an effort specifically related to the calculation of breeding ratio for CRBRP as an illustration. Thirty-nine integral parameters and their covariances, including k/sub eff/ and various capture and fission reaction rate ratios, from the ZEBRA-8 series and four ZPR physics benchmark assemblies were used in the least-squares fitting processes. Multigroup differential data and the sensitivity coefficients of those 39 integral parameters were generated by standard 2-D diffusion theory neutronic calculational modules at ANL. Three differential data covariance libraries, all based on ENDF/B-V evaluations, were tested in this study

Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii

Directory of Open Access Journals (Sweden)

Raka Biswas

2002-02-01

Full Text Available Abstract. A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4πr2R2 for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. The set of theoretical radii are found to reproduce the periodic law and the Lother Meyer’s atomic volume curve and reproduce the expected vertical and horizontal trend of variation in atomic size in the periodic table. The d-block and f-block contractions are distinct in the calculated sizes. The computed sizes qualitatively correlate with the absolute size dependent properties like ionization potentials and electronegativity of elements. The radii are used to calculate a number of size dependent periodic physical properties of isolated atoms viz., the diamagnetic part of the atomic susceptibility, atomic polarizability and the chemical hardness. The calculated global hardness and atomic polarizability of a number of atoms are found to be close to the available experimental values and the profiles of the physical properties computed in terms of the theoretical atomic radii exhibit their inherent periodicity. A simple method of computing the absolute size of atoms has been explored and a large body of known material has been brought together to reveal how many different properties correlate with atomic size.

Isomeric cross-section ratios of some (n,2n) reactions at 14. 7 MeV

Energy Technology Data Exchange (ETDEWEB)

Garg, K C; Khurana, C S [Punjabi Univ., Patiala (India). Nuclear Science Labs.

1979-08-01

Isomeric cross-section ratios of (n,2n) reactions at 14.7 MeV leading to the millisecond isomeric levels have been calculated theoretically using the statistical theory of nuclear reactions and the spin distribution form due to Bethe and Bloch. The theoretical ratios have been compared with the experimentally measured values in order to evaluate the spin cut-off parameter sigma. This parameter has been used to calculate the effective moment of inertia of the nucleus to draw useful conclusions from the results of present calculations.

Development of a method for calculating steady-state equipment sensible heat ratio of direct expansion air conditioning units

International Nuclear Information System (INIS)

Xia Liang; Chan, M.Y.; Deng Shiming

2008-01-01

A complete set of calculation method for steady-state equipment sensible heat ratio (SHR) for a direct expansion (DX) cooling coil has been developed and reported. The method was based on the fundamentals of energy conservation and heat and mass transfer taking place in the DX cooling coil, and was experimentally validated using an experimental DX A/C rig. With the method developed, the effect of refrigerant evaporating temperature at fixed inlet air conditions on equipment SHR has been theoretically analyzed. The validated method can be useful in further studying the inherent operating characteristics of a DX air conditioning (A/C) unit and in developing suitable control strategies for achieving higher energy efficiency and better indoor thermal environment

Validation of software for calculating the likelihood ratio for parentage and kinship.

Science.gov (United States)

Drábek, J

2009-03-01

Although the likelihood ratio is a well-known statistical technique, commercial off-the-shelf (COTS) software products for its calculation are not sufficiently validated to suit general requirements for the competence of testing and calibration laboratories (EN/ISO/IEC 17025:2005 norm) per se. The software in question can be considered critical as it directly weighs the forensic evidence allowing judges to decide on guilt or innocence or to identify person or kin (i.e.: in mass fatalities). For these reasons, accredited laboratories shall validate likelihood ratio software in accordance with the above norm. To validate software for calculating the likelihood ratio in parentage/kinship scenarios I assessed available vendors, chose two programs (Paternity Index and familias) for testing, and finally validated them using tests derived from elaboration of the available guidelines for the field of forensics, biomedicine, and software engineering. MS Excel calculation using known likelihood ratio formulas or peer-reviewed results of difficult paternity cases were used as a reference. Using seven testing cases, it was found that both programs satisfied the requirements for basic paternity cases. However, only a combination of two software programs fulfills the criteria needed for our purpose in the whole spectrum of functions under validation with the exceptions of providing algebraic formulas in cases of mutation and/or silent allele.

The calculation of isotopic partition function ratios by a perturbation theory technique

International Nuclear Information System (INIS)

Singh, G.; Wolfsberg, M.

1975-01-01

The vibrational Hamiltonian of a molecule in the harmonic approximation, H = (1/2) Σ (g/subi/jp/subi/p/subj/ + f/subi/jq/subi/q/subj/), has been divided into a diagonal part (terms with i=j) and an off-diagonal part (inot-equalj), which is regarded as the perturbation. The vibrational partition function of the molecule is then calculated by Schwinger perturbation theory as the partition function of the unperturbed problem, corresponding to a collection of oscillators with frequencies 2πν/subi/' = (f/subi/ig/subi/i)/sup 1 / 2 /, plus perturbation correction terms which are calculated to second order. With the usual assumptions of isotope effect calculations that the molecular translations and rotations are classical and separable from the vibrations, the perturbation formulation of the vibrational partition function is easily transformed into a perturbation theory formulation of (reduced) isotopic partition function ratios. If, for example, the molecular potential function is expressed in terms of the displacements of bond stretches and bond angle bends from their respective equilibrium values, the unperturbed partition function ratio corresponds to the isotope effect expected for noninteracting bond-stretch and bond-angle-bend oscillators. Detailed comparison is made for a number of molecular systems of perturbation theory calculations of partition functions and isotopic partition function ratios with exact calculations carried out by actually obtaining the normal mode vibrational frequencies of the vibrational Hamiltonian. Good agreement is found. The utility of the perturbation theory formulation resides in the fact that it permits one to look at isotope effects in a very simple manner; some demonstrations are given

Development of theoretical oxygen saturation calibration curve based on optical density ratio and optical simulation approach

Science.gov (United States)

Jumadi, Nur Anida; Beng, Gan Kok; Ali, Mohd Alauddin Mohd; Zahedi, Edmond; Morsin, Marlia

2017-09-01

The implementation of surface-based Monte Carlo simulation technique for oxygen saturation (SaO2) calibration curve estimation is demonstrated in this paper. Generally, the calibration curve is estimated either from the empirical study using animals as the subject of experiment or is derived from mathematical equations. However, the determination of calibration curve using animal is time consuming and requires expertise to conduct the experiment. Alternatively, an optical simulation technique has been used widely in the biomedical optics field due to its capability to exhibit the real tissue behavior. The mathematical relationship between optical density (OD) and optical density ratios (ODR) associated with SaO2 during systole and diastole is used as the basis of obtaining the theoretical calibration curve. The optical properties correspond to systolic and diastolic behaviors were applied to the tissue model to mimic the optical properties of the tissues. Based on the absorbed ray flux at detectors, the OD and ODR were successfully calculated. The simulation results of optical density ratio occurred at every 20 % interval of SaO2 is presented with maximum error of 2.17 % when comparing it with previous numerical simulation technique (MC model). The findings reveal the potential of the proposed method to be used for extended calibration curve study using other wavelength pair.

About possibilities using of theoretical calculation methods in radioecology

International Nuclear Information System (INIS)

Demoukhamedova, S.D.; Aliev, D.I.; Alieva, I.N.

2002-01-01

Full text: Increasing the radiation level into environment is accompanied by accumulation of radioactive compounds into organism and/or their migration into biosphere. Radiotoxins are accumulated into irradiated plants and animals in result of violation of exchanging processes. The are play an important role at the pathogenesis of irradiation. To date, there is well known that even small quantity of the pesticides capable intensified the radiation effect. To understand the mechanism of radiation effect on physiologically active compounds and their complexes, the knowledge of such molecules three-dimensional organization and electron structure is essential. This work is devoted to study the pesticides of carbamate range, i.e. 'sevin' and its derivatives the physiological activity of which has been connected with cholinesterase degradation. Spatial organization and conformational possibilities of the pesticides has been studied using a method of the theoretical conformational analysis on the base of computational program worked out in laboratory of Molecular Biophysics at the Baku State University. Quantum-chemical methods CNDO/2, AM1 and PM3 and complex programs 'LEV' were used in studies of electronic structures of 'sevin' and number of its analogues. Charge distribution on the atoms, optimization of geometrical electrooptic parameters, as well as molecular electrostatic potentials, electron density and nuclear forces were calculated. Visual maps and surface of valence electron density distribution in the given plane and surface of electron-nuclear forces distribution projection were constructed. The geometrical and energetic characteristics, charges on the atoms of investigated pesticides, as well as the maps and relief of the valence electron density distribution on the atoms have been received. According to calculation results, the changing of charge distribution in naphthalene ring is observed. The conclusion was made that the carbonyl group is essential for

Theoretical calculations of the deposition of non-spherical particles in the upper airways of the human lung

International Nuclear Information System (INIS)

Sturm, Robert; Hofmann, Werner

2009-01-01

In the contribution presented here a computer model for the description of non-spherical particle deposition in the upper human respiratory tract is introduced. The theoretical approach is mainly based on the principle of the aerodynamic diameter, whose calculation was carried out according to most current scientific findings. With the help of this parameter deposition patterns for various particle categories (fibers and oblate disks) and breathing conditions (sitting, light-work and hard-work breathing) were simulated. Concerning cylindrical fibers with a diameter ≥ 1 μm, an increase of the aspect ratio β (i.e. particle length/particle diameter) causes a significant enhancement of deposition in the uppermost regions of the respiratory tract (oropharynx, larynx, trachea). This effect is additionally intensified by an increase of the inhalative flow. Regarding the oblate disks with a diameter ≥ 1 μm, any decrease of the aspect ratio leads to an enhancement of deposition in the deeper lung regions, representing an effect contrary to that observed for fibers. An increase of the inhalative flow only induces a limited decrease of the effect. (orig.)

Calculation of the Cardiothoracic Ratio from Portable Anteroposterior Chest Radiography

Science.gov (United States)

Chon, Sung Bin; Oh, Won Sup; Cho, Jun Hwi; Kim, Sam Soo

2011-01-01

Cardiothoracic ratio (CTR), the ratio of cardiac diameter (CD) to thoracic diameter (TD), is a useful screening method to detect cardiomegaly, but is reliable only on posteroanterior chest radiography (chest PA). We performed this cross-sectional 3-phase study to establish reliable CTR from anteroposterior chest radiography (chest AP). First, CDChest PA/CDChest AP ratios were determined at different radiation distances by manipulating chest computed tomography to simulate chest PA and AP. CDChest PA was inferred from multiplying CDChest AP by this ratio. Incorporating this CD and substituting the most recent TDChest PA, we calculated the 'corrected' CTR and compared it with the conventional one in patients who took both the chest radiographies. Finally, its validity was investigated among the critically ill patients who performed portable chest AP. CDChest PA/CDChest AP ratio was {0.00099 × (radiation distance [cm])} + 0.79 (n = 61, r = 1.00, P chest AP with an available previous chest PA. This might help physicians detect congestive cardiomegaly for patients undergoing portable chest AP. PMID:22065900

Analytic confidence level calculations using the likelihood ratio and fourier transform

International Nuclear Information System (INIS)

Hu Hongbo; Nielsen, J.

2000-01-01

The interpretation of new particle search results involves a confidence level calculation on either the discovery hypothesis or the background-only ('null') hypothesis. A typical approach uses toy Monte Carlo experiments to build an expected experiment estimator distribution against which an observed experiment's estimator may be compared. In this note, a new approach is presented which calculates analytically the experiment estimator distribution via a Fourier transform, using the likelihood ratio as an ordering estimator. The analytic approach enjoys an enormous speed advantage over the toy Monte Carlo method, making it possible to quickly and precisely calculate confidence level results

Theoretical aspects of the weak decay of hypernuclei

International Nuclear Information System (INIS)

Dubach, J.

1986-01-01

The present status of theoretical descriptions of mesonic (Λ → Nπ) and non-mesonic (ΛN → NN) decay modes of hypernuclei is reviewed. Calculations for the non-mesonic mode are discussed in some detail within the context of a model which describes the strangeness-changing, parity-violating, ΛN → NN ''transition potential'' in terms of π, rho, ω, eta, K, K*, and ''sigma'' exchanges. Results are presented for the total decay rate, the ratio of proton- to neutron-stimulated decay rates, and the as yet unmeasured ratio of parity-violating to parity-conserving decay rates. Calculations for nuclear matter, which are in reasonable agreement with experiment, suggest that these rates (particularly the two ratios) can provide important tests of the form of the transition potential. Considerations of finite hypernuclei are also discussed. Finally, other theoretical approaches and the present experimental situation are briefly summarized. 17 refs., 3 figs., 3 tabs

Graph theoretical calculation of systems reliability with semi-Markov processes

International Nuclear Information System (INIS)

Widmer, U.

1984-06-01

The determination of the state probabilities and related quantities of a system characterized by an SMP (or a homogeneous MP) can be performed by means of graph-theoretical methods. The calculation procedures for semi-Markov processes based on signal flow graphs are reviewed. Some methods from electrotechnics are adapted in order to obtain a representation of the state probabilities by means of trees. From this some formulas are derived for the asymptotic state probabilities and for the mean life-time in reliability considerations. (Auth.)

Effects of aerosol polydispersity on theoretical calculations of unattached fractions of radon progeny

International Nuclear Information System (INIS)

Bandi, F.; Khan, A.; Phillips, C.R.

1987-01-01

Theoretical calculations of unattached fractions of radon progeny require prediction of an attachment coefficient. Average attachment coefficients for aerosols of various count median diameters, CMD, and geometric standard deviations, σ/sub g/, are calculated using four different theories. These theories are: (1) the kinetic theory, (2) the diffusion theory, (3) the hybrid theory and (4) the kinetic-diffusion theory. Comparisons of the various calculated attachment coefficients are made and the implications of using either the kinetic or the diffusion theory to calculate unattached fractions for aerosols of various CMD and σg are discussed. Significant errors may arise in use of either the kinetic theory or the diffusion theory. Large and unacceptable errors arise in calculating unattached fractions of a polydisperse aerosol by characterizing the aerosol as monodisperse. Unattached fractions of RaA are calculated for two mine aerosols and a room aerosol

Relationship between theoretical molecular weight and blister fluid/serum ratio of cytokines and five other molecules evaluated in patients with bullous pemphigoid.

Science.gov (United States)

D'Auria, L; Pimpinelli, F; Ferraro, C; D'Ambrogio, G; Giacalone, B; Bellocci, M; Ameglio, F

1998-01-01

Bullous pemphigoid (BP) blisters contain several molecules, some of which spread into the blisters from the interstitial fluid, while others are produced locally and migrate into the circulation. The calculation of the ratios between blister/serum concentrations may help to distinguish between these two types of molecules. The rules regulating the diffusion of the molecules have been described only in suction blisters, where the theoretical molecular weight (MW) represents one of the principal influencing factors. The aim of the present study was to analyse the relationship between theoretical MWs and the ratios of concentrations of several molecules evaluated both in sera and in blister fluids. Eight cytokines (interleukin-2, interleukin-3, interleukin-4, interleukin-5, interleukin-10, tumor necrosis factor-alpha, oncostatin-M and vascular endothelial growth factor), two acute phase reactants (alpha-1 acid glycoprotein, haptoglobin), albumin, one soluble membrane molecule with adhesion functions (sICAM-1) and the eosinophil cathionic protein (ECP) were measured in samples from 15 patients affected with BP by means of commercially available tests. The data suggest that the MW may influence the rate of diffusion throughout the blister, both in input and output directions, despite the discontinuity observed at the basement membrane level on the BP blister floor.

A modified method of calculating the lateral build-up ratio for small electron fields

International Nuclear Information System (INIS)

Tyner, E; McCavana, P; McClean, B

2006-01-01

This note outlines an improved method of calculating dose per monitor unit values for small electron fields using Khan's lateral build-up ratio (LBR). This modified method obtains the LBR directly from the ratio of measured, surface normalized, electron beam percentage depth dose curves. The LBR calculated using this modified method more accurately accounts for the change in lateral scatter with decreasing field size. The LBR is used along with Khan's dose per monitor unit formula to calculate dose per monitor unit values for a set of small fields. These calculated dose per monitor unit values are compared to measured values to within 3.5% for all circular fields and electron energies examined. The modified method was further tested using a small triangular field. A maximum difference of 4.8% was found. (note)

Calculation of lung-heart ratios for single-photon emission computed tomography

International Nuclear Information System (INIS)

Soares, E.J.; King, M.A.; Glick, S.J.; Villegas, B.J.

1996-01-01

The authors investigate the effectiveness of simple iterative reconstruction techniques in calculating lung-heart activity ratios (LHRs). The LHR has been shown to be an effective indicator of the severity of coronary artery disease in cardiac SPECT. A study was conducted with a mathematical cardiac torso phantom that modelled uptake of 201 Tl in the heart and lung regions. The projection data included only the effects of nonuniform photon attenuation. The data were first reconstructed with zeroth-order Chang and a variant of the Bellini method, both of which utilize information from the nonuniform attenuation map. This nonuniform (NU) Bellini method compensates exactly for attenuation in the heart region, but is incorrect for other regions in the medium. These reconstructions were then used as the initial estimates in the iterative Chang, variable step-size (VSS) Chang, and Morozumi methods,m for one and five iterations. The average heart count (AHC) and average lung count (ALC) were calculated using region-of-interest (ROI) templates derived from the true activity map. The population mean LHR was tabulated as the ratio of the ALC to AHC. Using the same reconstruction procedure, the authors also calculated the sample mean LHR and standard deviation from 21 noisy 3D reconstructions

Lost in interpretation: should the highest VC value be used to calculate the FEV1/VC ratio?

Directory of Open Access Journals (Sweden)

Fortis S

2016-09-01

Full Text Available Spyridon FortisDepartment of Medicine, Division of Pulmonary, Critical Care and Occupational Medicine, University of Iowa, Iowa City, IA, USAAirflow obstruction or obstructive ventilatory defect (OVD is defined as low forced expiratory volume in 1 second (FEV1 to vital capacity (VC ratio. VC can be measured in various ways, and the definition of “low FEV1/VC” ratio varies.     VC can be measured during forced expiration before bronchodilators (forced vital capacity [FVC] and after bronchodilators (post-FVC, and during slow expiration (slow vital capacity [SVC] and during inspiration (inspiratory vital capacity [IVC]. Theoretically, in a healthy person, VC values should be the same regardless of the maneuver used. Nevertheless, SVC is usually larger than FVC except in patients with no OVD and body mass index <25 kg/m2.1 In obstructive lung diseases, FVC may be reduced, which may result in an increase of FEV1/FVC ratio and misdiagnosis.2 For that reason, American Thoracic Society–European Respiratory Society recommends using SVC or IVC to calculate the FEV1/VC ratio.2 Approximately, 10% of smokers have FEV1% predicted <80% and FEV1/FVC >70%, a pattern known as preserved ratio impaired spirometry.3 Of all the subjects with FVC below the lower limit of normal (LLN and FEV1/FVC > LLN, only 64% have restriction in lung volumes. The rest 36% have a nonspecific Pulmonary Function Test pattern.4 Approximately, 15% of patients with this nonspecific PFT pattern develop OVD in follow-up PFTs.4 It is possible that a portion of patients with obstructive lung disease remain underdiagnosed when FVC is used to compute FEV1/FVC ratio.View the original paper by Torén and colleagues.

Sub 100 nm proton beam micromachining: theoretical calculations on resolution limits

International Nuclear Information System (INIS)

Kan, J.A. van; Sum, T.C.; Osipowicz, T.; Watt, F.

2000-01-01

Proton beam micromachining is a novel direct-write process for the production of three-dimensional (3D) microstructures. A focused beam of MeV protons is scanned in a pre-determined pattern over a suitable resist material (e.g. PMMA or SU-8) and the latent image formed is subsequently developed chemically. In this paper calculations on theoretical resolution limits of proton beam micromachined three-dimensional microstructures are presented. Neglecting the finite beam size, a Monte Carlo ion transport code was used in combination with a theoretical model describing the delta-ray (δ-ray) energy deposition to determine the lateral energy deposition distribution in PMMA resist material. The energy deposition distribution of ion induced secondary electrons (δ-rays) has been parameterized using analytical models. It is assumed that the attainable resolution is limited by a convolution of the spread of the ion beam and energy deposition of the δ-rays

Calculations of tritium breeding ratio and inventory distributions of FEB blanket

International Nuclear Information System (INIS)

Deng Baiquan

2001-01-01

Based on the design features of FEB reactor blanket, the tritium breeding ratio and tritium concentrations in liquid lithium of each breeding zone have been calculated after 10 days full power operation for outboard blanket and one day operation for inboard blanket. The comparisons with the results calculated by Monte-Carlo code MORSE-CGT are made. Meanwhile the inventory in beryllium multiplier after one-year full power operation has also been estimated. An important conclusion has been drew the thermal hydraulic design should be careful to guarantee the blanket temperature should not rise as high as 680 degree C

Calculation analysis of Wims/D4-Batan-2DIFF neutron spectrum on RSG-GAS with cadmium ratio

International Nuclear Information System (INIS)

Radianti, I.B.; Zuhair; Hamzah, A.

1998-01-01

The calculation analysis of WIMS/D4-BATAN-2DIFF neutron spectrum was performed by comparison the calculation result of cadmium ratio with the experiment result on CIP, IP2, IP3 and IP4 irradiation positions of RSG GAS tenth core. The foils of Au, Mn and Co were used for determination of the measured and calculated cadmium ratios. Spectrum calculation was done in 69 energy group with 541 energy group (till 10 MeV) cross section of foil absorption reaction. The difference values between cadmium ratio calculation and experiment result for all cases were in interval of 11.0%-26.3% which are out of measurement deviation range. From these result, it concluded that the use of WIM /D4 in generating group constant is not sufficient to obtain the neutron spectrum, especially for non-fuel region

Chiral Lagrangian calculation of nucleon branching ratios in the supersymmetric SU(5) model

International Nuclear Information System (INIS)

Chadha, S.; Daniel, M.

1983-12-01

The branching ratios are calculated for the two body nucleon decay modes involving pseudoscalars in the minimal SU(5) supersymmetric model with three generations using the techniques of chiral dynamics. (author)

Wireless Information-Theoretic Security in an Outdoor Topology with Obstacles: Theoretical Analysis and Experimental Measurements

Directory of Open Access Journals (Sweden)

Dagiuklas Tasos

2011-01-01

Full Text Available This paper presents a Wireless Information-Theoretic Security (WITS scheme, which has been recently introduced as a robust physical layer-based security solution, especially for infrastructureless networks. An autonomic network of moving users was implemented via 802.11n nodes of an ad hoc network for an outdoor topology with obstacles. Obstructed-Line-of-Sight (OLOS and Non-Line-of-Sight (NLOS propagation scenarios were examined. Low-speed user movement was considered, so that Doppler spread could be discarded. A transmitter and a legitimate receiver exchanged information in the presence of a moving eavesdropper. Average Signal-to-Noise Ratio (SNR values were acquired for both the main and the wiretap channel, and the Probability of Nonzero Secrecy Capacity was calculated based on theoretical formula. Experimental results validate theoretical findings stressing the importance of user location and mobility schemes on the robustness of Wireless Information-Theoretic Security and call for further theoretical analysis.

What is the optimal value of the g-ratio for myelinated fibers in the rat CNS? A theoretical approach.

Directory of Open Access Journals (Sweden)

Taylor Chomiak

2009-11-01

Full Text Available The biological process underlying axonal myelination is complex and often prone to injury and disease. The ratio of the inner axonal diameter to the total outer diameter or g-ratio is widely utilized as a functional and structural index of optimal axonal myelination. Based on the speed of fiber conduction, Rushton was the first to derive a theoretical estimate of the optimal g-ratio of 0.6 [1]. This theoretical limit nicely explains the experimental data for myelinated axons obtained for some peripheral fibers but appears significantly lower than that found for CNS fibers. This is, however, hardly surprising given that in the CNS, axonal myelination must achieve multiple goals including reducing conduction delays, promoting conduction fidelity, lowering energy costs, and saving space.In this study we explore the notion that a balanced set-point can be achieved at a functional level as the micro-structure of individual axons becomes optimized, particularly for the central system where axons tend to be smaller and their myelin sheath thinner. We used an intuitive yet novel theoretical approach based on the fundamental biophysical properties describing axonal structure and function to show that an optimal g-ratio can be defined for the central nervous system (approximately 0.77. Furthermore, by reducing the influence of volume constraints on structural design by about 40%, this approach can also predict the g-ratio observed in some peripheral fibers (approximately 0.6.These results support the notion of optimization theory in nervous system design and construction and may also help explain why the central and peripheral systems have evolved different g-ratios as a result of volume constraints.

What is the optimal value of the g-ratio for myelinated fibers in the rat CNS? A theoretical approach.

Science.gov (United States)

Chomiak, Taylor; Hu, Bin

2009-11-13

The biological process underlying axonal myelination is complex and often prone to injury and disease. The ratio of the inner axonal diameter to the total outer diameter or g-ratio is widely utilized as a functional and structural index of optimal axonal myelination. Based on the speed of fiber conduction, Rushton was the first to derive a theoretical estimate of the optimal g-ratio of 0.6 [1]. This theoretical limit nicely explains the experimental data for myelinated axons obtained for some peripheral fibers but appears significantly lower than that found for CNS fibers. This is, however, hardly surprising given that in the CNS, axonal myelination must achieve multiple goals including reducing conduction delays, promoting conduction fidelity, lowering energy costs, and saving space. In this study we explore the notion that a balanced set-point can be achieved at a functional level as the micro-structure of individual axons becomes optimized, particularly for the central system where axons tend to be smaller and their myelin sheath thinner. We used an intuitive yet novel theoretical approach based on the fundamental biophysical properties describing axonal structure and function to show that an optimal g-ratio can be defined for the central nervous system (approximately 0.77). Furthermore, by reducing the influence of volume constraints on structural design by about 40%, this approach can also predict the g-ratio observed in some peripheral fibers (approximately 0.6). These results support the notion of optimization theory in nervous system design and construction and may also help explain why the central and peripheral systems have evolved different g-ratios as a result of volume constraints.

Technical Note: On the calculation of stopping-power ratio for stoichiometric calibration in proton therapy

International Nuclear Information System (INIS)

Ödén, Jakob; Zimmerman, Jens; Nowik, Patrik; Poludniowski, Gavin; Bujila, Robert

2015-01-01

Purpose: The quantitative effects of assumptions made in the calculation of stopping-power ratios (SPRs) are investigated, for stoichiometric CT calibration in proton therapy. The assumptions investigated include the use of the Bethe formula without correction terms, Bragg additivity, the choice of I-value for water, and the data source for elemental I-values. Methods: The predictions of the Bethe formula for SPR (no correction terms) were validated against more sophisticated calculations using the SRIM software package for 72 human tissues. A stoichiometric calibration was then performed at our hospital. SPR was calculated for the human tissues using either the assumption of simple Bragg additivity or the Seltzer-Berger rule (as used in ICRU Reports 37 and 49). In each case, the calculation was performed twice: First, by assuming the I-value of water was an experimentally based value of 78 eV (value proposed in Errata and Addenda for ICRU Report 73) and second, by recalculating the I-value theoretically. The discrepancy between predictions using ICRU elemental I-values and the commonly used tables of Janni was also investigated. Results: Errors due to neglecting the correction terms to the Bethe formula were calculated at less than 0.1% for biological tissues. Discrepancies greater than 1%, however, were estimated due to departures from simple Bragg additivity when a fixed I-value for water was imposed. When the I-value for water was calculated in a consistent manner to that for tissue, this disagreement was substantially reduced. The difference between SPR predictions when using Janni’s or ICRU tables for I-values was up to 1.6%. Experimental data used for materials of relevance to proton therapy suggest that the ICRU-derived values provide somewhat more accurate results (root-mean-square-error: 0.8% versus 1.6%). Conclusions: The conclusions from this study are that (1) the Bethe formula can be safely used for SPR calculations without correction terms; (2

Technical Note: On the calculation of stopping-power ratio for stoichiometric calibration in proton therapy

Energy Technology Data Exchange (ETDEWEB)

Ödén, Jakob [Department of Medical Physics, Karolinska University Hospital, Stockholm SE-17176, Sweden and Department of Medical Radiation Physics, Stockholm University and Karolinska Institutet, Stockholm SE-17176 (Sweden); Zimmerman, Jens; Nowik, Patrik; Poludniowski, Gavin, E-mail: gavin.poludniowski@karolinska.se [Department of Medical Physics, Karolinska University Hospital, Stockholm SE-17176 (Sweden); Bujila, Robert [Department of Medical Physics, Karolinska University Hospital, Stockholm SE-17176, Sweden and Department of Physics, Royal Institute of Technology, Stockholm SE-10691 (Sweden)

2015-09-15

Purpose: The quantitative effects of assumptions made in the calculation of stopping-power ratios (SPRs) are investigated, for stoichiometric CT calibration in proton therapy. The assumptions investigated include the use of the Bethe formula without correction terms, Bragg additivity, the choice of I-value for water, and the data source for elemental I-values. Methods: The predictions of the Bethe formula for SPR (no correction terms) were validated against more sophisticated calculations using the SRIM software package for 72 human tissues. A stoichiometric calibration was then performed at our hospital. SPR was calculated for the human tissues using either the assumption of simple Bragg additivity or the Seltzer-Berger rule (as used in ICRU Reports 37 and 49). In each case, the calculation was performed twice: First, by assuming the I-value of water was an experimentally based value of 78 eV (value proposed in Errata and Addenda for ICRU Report 73) and second, by recalculating the I-value theoretically. The discrepancy between predictions using ICRU elemental I-values and the commonly used tables of Janni was also investigated. Results: Errors due to neglecting the correction terms to the Bethe formula were calculated at less than 0.1% for biological tissues. Discrepancies greater than 1%, however, were estimated due to departures from simple Bragg additivity when a fixed I-value for water was imposed. When the I-value for water was calculated in a consistent manner to that for tissue, this disagreement was substantially reduced. The difference between SPR predictions when using Janni’s or ICRU tables for I-values was up to 1.6%. Experimental data used for materials of relevance to proton therapy suggest that the ICRU-derived values provide somewhat more accurate results (root-mean-square-error: 0.8% versus 1.6%). Conclusions: The conclusions from this study are that (1) the Bethe formula can be safely used for SPR calculations without correction terms; (2

Kill ratio calculation for in-line yield prediction

Science.gov (United States)

Lorenzo, Alfonso; Oter, David; Cruceta, Sergio; Valtuena, Juan F.; Gonzalez, Gerardo; Mata, Carlos

1999-04-01

The search for better yields in IC manufacturing calls for a smarter use of the vast amount of data that can be generated by a world class production line.In this scenario, in-line inspection processes produce thousands of wafer maps, number of defects, defect type and pictures every day. A step forward is to correlate these with the other big data- generator area: test. In this paper, we present how these data can be put together and correlated to obtain a very useful yield predicting tool. This correlation will first allow us to calculate the kill ratio, i.e. the probability for a defect of a certain size in a certain layer to kill the die. Then we will use that number to estimate the cosmetic yield that a wafer will have.

Critical Values for Lawshe's Content Validity Ratio: Revisiting the Original Methods of Calculation

Science.gov (United States)

Ayre, Colin; Scally, Andrew John

2014-01-01

The content validity ratio originally proposed by Lawshe is widely used to quantify content validity and yet methods used to calculate the original critical values were never reported. Methods for original calculation of critical values are suggested along with tables of exact binomial probabilities.

Calculational-theoretical studies of the system of local automated regulators and lateral ionization chambers

International Nuclear Information System (INIS)

Aleksakov, A.N.; Emel'yanov, I.Ya.; Nikolaev, E.V.; Panin, V.M.; Podlazov, L.N.; Rogova, V.D.

1987-01-01

Methods of engineering synthesis of the systems for nuclear reactor local automated power regulation and radial-azimuthal energy distribution stabilization operating according to lateral ionization chamber signals are described. Results of calculational-theoretical investigations into the system efficiency and peculiarities of its reaction to some perturbations typical of the RBMK type reactors are considered

Measurements and theoretical calculations of diffused radiation and atmosphere lucidity

International Nuclear Information System (INIS)

Pelece, I.; Iljins, U.; Ziemelis, I.

2009-01-01

Align with other environment friendly renewable energy sources solar energy is widely used in the world. Also in Latvia solar collectors are used. However, in Latvia because of its geographical and climatic conditions there are some specific features in comparison with traditional solar energy using countries. These features lead to the necessity to pay more attention to diffused irradiance. Another factor affecting the received irradiance of any surface is lucidity of atmosphere. This factor has not been studied in Latvia yet. This article deals with evaluation of diffused irradiance, and also of lucidity of atmosphere. The diffused irradiance can be measured directly or as a difference between the global irradiance and the beam one. The lucidity of atmosphere can be calculated from the measurements of both global and beam irradiance, if the height of the sun is known. Therefore, measurements of both global and beam irradiance have been carried out, and the diffused irradiance calculated as a difference between the global irradiance and the beam one. For measuring of the global irradiance the dome solarimeter has been used. For measuring of the direct irradiance tracking to sun pirheliometer has been used. The measurements were performed in Riga from October 2008 till March 2009. The measurements were executed automatically after every 5 minutes. The obtained results have been analyzed taking into account also the data on nebulosity from the State agency Latvian Environment, Geology and Meteorology Agency. Also efforts to calculate theoretically the diffused irradiance from the height of the sun and the data of the nebulosity have been done. These calculated values have been compared with the measured ones. Good accordance is obtained. (author)

Gyromagnetic ratios of low-lying excited states in the even 192-198Pt isotopes; experimental measurements and theoretical predictions

International Nuclear Information System (INIS)

Stuchbery, A.E.; Ryan, C.G.; Morrison, I.; Bolotin, H.H.

1981-01-01

The gyromagnetic ratios of the 2 2 + and 4 1 + states in 196 Pt were measured relative to that of its 2 1 + level. The thin-foil IMPAC technique was employed utilizing the enhanced transient hyperfine magnetic field present at the nuclei of swiftly recoiling ions traversing magnetized ferromagetic materials. The states of interest were populated by Coulomb excitation using beams of 220-MeV 58 Ni ions. For g(2 1 + ) taken as 0.326+-0.014, the present measurements yielded g(2 2 + ) = 0.30+-0.06 and g(4 1 + ) 0.30+-0.05. These results and those reported by prior workers for the g-factors of corresponding levels in 192 Pt, 194 Pt, 198 Pt are used to trace the systematics of the magnetic moments of these low-lying levels in the even 192 - 198 Pt isotopes. Interacting Boson Approximation model-based calculations of the g-factors of these states were also carried out. The experimental theoretical results are compared

Theoretical Study of the Compound Parabolic Trough Solar Collector

OpenAIRE

Dr. Subhi S. Mahammed; Dr. Hameed J. Khalaf; Tadahmun A. Yassen

2012-01-01

Theoretical design of compound parabolic trough solar collector (CPC) without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67)% at mass flow rate between (0.02-0.03) kg/s at concentration ratio of (3.8) without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

Measurement of the anisotropy ratios in MgB2 single crystals

International Nuclear Information System (INIS)

Kim, Heon-Jung; Kang, Byeongwon; Lee, Hyun-Sook; Lee, Sung-Ik

2006-01-01

We present our recent measurements on the anisotropy ratios of MgB 2 single crystals. Our measurements indicate that the anisotropy ratios of the penetration depth and of the upper critical field have different magnitudes and temperature dependences, as predicted by theoretical calculations. These results imply that the two-gap nature can strongly influence the superconducting properties of MgB 2

Correlation between experimental data of protonation of aromatic compounds at (+) atmospheric pressure photoionization and theoretically calculated enthalpies.

Science.gov (United States)

Ahmed, Arif; Lim, Dongwon; Choi, Cheol Ho; Kim, Sunghwan

2017-06-30

The theoretical enthalpy calculated from the overall protonation reaction (electron transfer plus hydrogen transfer) in positive-mode (+) atmospheric-pressure photoionization (APPI) was compared with experimental results for 49 aromatic compounds. A linear relationship was observed between the calculated ΔH and the relative abundance of the protonated peak. The parameter gives reasonable predictions for all the aromatic hydrocarbon compounds used in this study. A parameter is devised by combining experimental MS data and high-level theoretical calculations. A (+) APPI Q Exactive Orbitrap mass spectrometer was used to obtain MS data for each solution. B3LYP exchange-correlation functions with the standard 6-311+G(df,2p) basis set was used to perform density functional theory (DFT) calculations. All the molecules with ΔH toluene clusters produced protonated ions, regardless of the desolvation temperature. For molecules with ΔH >0, molecular ions were more abundant at typical APPI desolvation temperatures (300°C), while the protonated ions became comparable or dominant at higher temperatures (400°C). The toluene cluster size was an important factor when predicting the ionization behavior of aromatic hydrocarbon ions in (+) APPI. The data used in this study clearly show that the theoretically calculated reaction enthalpy (ΔH) of protonation with toluene dimers can be used to predict the protonation behavior of aromatic compounds. When compounds have a negative ΔH value, the types of ions generated for aromatic compounds could be very well predicted based on the ΔH value. The ΔH can explain overall protonation behavior of compounds with ΔH values >0. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Theoretical background and user's manual for the computer code on groundwater flow and radionuclide transport calculation in porous rock

International Nuclear Information System (INIS)

Shirakawa, Toshihiko; Hatanaka, Koichiro

2001-11-01

In order to document a basic manual about input data, output data, execution of computer code on groundwater flow and radionuclide transport calculation in heterogeneous porous rock, we investigated the theoretical background about geostatistical computer codes and the user's manual for the computer code on groundwater flow and radionuclide transport which calculates water flow in three dimension, the path of moving radionuclide, and one dimensional radionuclide migration. In this report, based on above investigation we describe the geostatistical background about simulating heterogeneous permeability field. And we describe construction of files, input and output data, a example of calculating of the programs which simulates heterogeneous permeability field, and calculates groundwater flow and radionuclide transport. Therefore, we can document a manual by investigating the theoretical background about geostatistical computer codes and the user's manual for the computer code on groundwater flow and radionuclide transport calculation. And we can model heterogeneous porous rock and analyze groundwater flow and radionuclide transport by utilizing the information from this report. (author)

Progress in theoretical calculation of transactinium isotope nuclear data

International Nuclear Information System (INIS)

Salvy, J.

1984-05-01

Considerable progress has been made in effective use of nuclear theory for evaluation purposes. During the past few years, a number of basic improvements have developed in nuclear models commonly used for data evaluation. Actinide data evaluation can also use such improvements, but in the actinide region a further complication arises from the presence of fission competition. Nevertheless, systematic prescriptions for calculating even predicting neutron cross sections within an extended actinide region are available. Many efforts in several laboratorie are currently devoted to improving nuclear codes to be used for evaluation purposes. However at the present time numerous basic parameters associated with the neutron-induced fission process as well as neutron and gamma-ray competition have to be predetermined as input. Systematic studies of the behaviour of these parameters have been initiated with the aim of finding general trends hopefully useful for extrapolation in cases where direct information is lacking. Such trends can emerge from suitable examination of a large number of coherent experimental data, coherent theoretical results, or a combination these. This seems at the present time to be the most promising means for improving the actinide data evaluation. The aim of this paper is only to review briefly some of the main improvements either achieved or under way. The concern will be theoretical aspects useful for evaluating actinide data in the restricted incident neutron energy range from 10 KeV to 20 MeV. It is intended to focus on examples of systematics and on some improvements expected from microscopic methods under development

Theoretical Study of the Compound Parabolic Trough Solar Collector

Directory of Open Access Journals (Sweden)

Dr. Subhi S. Mahammed

2012-06-01

Full Text Available Theoretical design of compound parabolic trough solar collector (CPC without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67% at mass flow rate between (0.02-0.03 kg/s at concentration ratio of (3.8 without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

New theoretical development for the calculating of physical properties of D2O

International Nuclear Information System (INIS)

Moreira, Osvaldo

2011-01-01

In this work we have developed a new method for calculating the physical properties of heavy water, D 2 O, using the Helmholtz free energy state function, A = U − T S, exclusively for this molecule. The state function has been calculated as ā = ā 0 +ā 1 (specific dimensionless values), where ā 0 is related to the properties of heavy water in gaseous state and ā 1 describes the liquid state. The canonical variables of the state function are absolute temperature and volume. To calculate the physical properties defining absolute pressure and temperature, here a variable change method was developed, based on the solution of a differential equation (function ζ) using numerical algorithms (scaling and Newton-Raphson). Physical quantities calculated are: density ϱ(specific volume υ), specific enthalpy h and entropy s. The results obtained agree completely with the values calculated by the National Institute of Standards and Technology (NIST). In this report it has also proposed an adjustment function to calculate the saturation absolute temperature of heavy water as a function of the pressure: T s (p) = exp[a·b(p)], where a is a vector of constant coefficients and b a vector function of pressure, using theoretical values and extending the wording proposed by the Oak Ridge National Laboratory. The new setting has an error less than 0.03%. (author)

Theoretical calculations of positron annihilation characteristics in inorganic solids -- Recent advances and problems

Science.gov (United States)

Sob, M.; Sormann, H.; Kuriplach, J.

Principles and applications of positron annihilation spectroscopy to electronic structure and defect studies are briefly reviewed and some recent advances and pending problems are illustrated by specific examples. In particular, it turns out that the sensitivity of calculated momentum densities of electron-positron annihilation pairs (MDAP) to the choice of electron crystal potential is higher or comparable to its sensitivity with respect to the choice of description of the electron-positron interaction. As a result, it is very hard to distinguish between various electron-positron interaction theories on the basis of the comparison of theoretical and experimental MDAPs. Furthermore, the positron affinity is determined theorttically for several systems having a band gap (semiconductors, insulators). It appears that the calculated positron affinities are significantly underestimated when compared to experimental data and, apparently, electron-positron interactions in such systems are not described satisfactorily by contemporary theoretical approaches. The above examples are related rather to electronic structure studies, but positrons are often used to investigate various open-volume defects in solids, which is dealt with in the last illustration. A non-selfconsistent computational technique suitable for the theoretical examination of configurations having large number (thousands) of non-equivalent atoms has been updated recently to treat non-periodic solids. It is based on the superposition of atomic densities in order to approximate the electronic density of the system studied. Though the charge redistribution due to selfconsistency effects is neglected, positron annihilation characteristics are determined quite reasonably. This allows for studying properties of extended defects like grain boundaries (and other interfaces), dislocations, precipitates, etc., which is very helpful when interpreting experimental positron annihilation data. Our technique is

Theoretical and simulation analysis of piezoelectric liquid resistance captor filled with pipeline

Science.gov (United States)

Zheng, Li; Zhigang, Yang; Junwu, Kan; Lisheng; Bo, Yan; Dan, Lu

2018-03-01

This paper designs a kind of Piezoelectric liquid resistance capture energy device, by using the superposition theory of the sheet deformation, the calculation model of the displacement curve of the circular piezoelectric vibrator and the power generation capacity under the concentrated load is established. The results show that the radius ratio, thickness ratio and Young’s modulus of the circular piezoelectric vibrator have greater influence on the power generation capacity. When the material of piezoelectric oscillator is determined, the best radius ratio and thickness ratio make the power generation capacity the largest. Excessive or small radius ratio and thickness ratio will reduce the generating capacity and even generate zero power. In addition, the electromechanical equivalent model is established. Equivalent analysis is made by changing the circuit impedance. The results are consistent with the theoretical simulation results, indicating that the established circuit model can truly reflect the characteristics of the theoretical model.

Theoretical calculations of hardness and metallicity for multibond hexagonal 5d transition metal diborides with ReB2 structure

International Nuclear Information System (INIS)

Yang Jun; Gao Fa-Ming; Liu Yong-Shan

2017-01-01

The hardness, electronic, and elastic properties of 5d transition metal diborides with ReB 2 structure are studied theoretically by using the first principles calculations. The calculated results are in good agreement with the previous experimental and theoretical results. Empirical formulas for estimating the hardness and partial number of effective free electrons for each bond in multibond compounds with metallicity are presented. Based on the formulas, IrB 2 has the largest hardness of 21.8 GPa, followed by OsB 2 (21.0 GPa) and ReB 2 (19.7 GPa), indicating that they are good candidates as hard materials. (paper)

Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid in a Molecularly Imprinted Polymer

Directory of Open Access Journals (Sweden)

Yujie Huang

2015-01-01

Full Text Available This paper theoretically investigates interactions between a template and functional monomer required for synthesizing an efficient molecularly imprinted polymer (MIP. We employed density functional theory (DFT to compute geometry, single-point energy, and binding energy (ΔE of an MIP system, where spermidine (SPD and methacrylic acid (MAA were selected as template and functional monomer, respectively. The geometry was calculated by using B3LYP method with 6-31+(d basis set. Furthermore, 6-311++(d, p basis set was used to compute the single-point energy of the above geometry. The optimized geometries at different template to functional monomer molar ratios, mode of bonding between template and functional monomer, changes in charge on natural bond orbital (NBO, and binding energy were analyzed. The simulation results show that SPD and MAA form a stable complex via hydrogen bonding. At 1 : 5 SPD to MAA ratio, the binding energy is minimum, while the amount of transferred charge between the molecules is maximum; SPD and MAA form a stable complex at 1 : 5 molar ratio through six hydrogen bonds. Optimizing structure of template-functional monomer complex, through computational modeling prior synthesis, significantly contributes towards choosing a suitable pair of template-functional monomer that yields an efficient MIP with high specificity and selectivity.

The theoretical tensile strength of fcc crystals predicted from shear strength calculations

International Nuclear Information System (INIS)

Cerny, M; Pokluda, J

2009-01-01

This work presents a simple way of estimating uniaxial tensile strength on the basis of theoretical shear strength calculations, taking into account its dependence on a superimposed normal stress. The presented procedure enables us to avoid complicated and time-consuming analyses of elastic stability of crystals under tensile loading. The atomistic simulations of coupled shear and tensile deformations in cubic crystals are performed using first principles computational code based on pseudo-potentials and the plane wave basis set. Six fcc crystals are subjected to shear deformations in convenient slip systems and a special relaxation procedure controls the stress tensor. The obtained dependence of the ideal shear strength on the normal tensile stress seems to be almost linearly decreasing for all investigated crystals. Taking these results into account, the uniaxial tensile strength values in three crystallographic directions were evaluated by assuming a collapse of the weakest shear system. Calculated strengths for and loading were found to be mostly lower than previously calculated stresses related to tensile instability but rather close to those obtained by means of the shear instability analysis. On the other hand, the strengths for loading almost match the stresses related to tensile instability.

Calculating the Fee-Based Services of Library Institutions: Theoretical Foundations and Practical Challenges

Directory of Open Access Journals (Sweden)

Sysіuk Svitlana V.

2017-05-01

Full Text Available The article is aimed at highlighting features of the provision of the fee-based services by library institutions, identifying problems related to the legal and regulatory framework for their calculation, and the methods to implement this. The objective of the study is to develop recommendations to improve the calculation of the fee-based library services. The theoretical foundations have been systematized, the need to develop a Provision for the procedure of the fee-based services by library institutions has been substantiated. Such a Provision would protect library institution from errors in fixing the fee for a paid service and would be an informational source of its explicability. The appropriateness of applying the market pricing law based on demand and supply has been substantiated. The development and improvement of accounting and calculation, taking into consideration both industry-specific and market-based conditions, would optimize the costs and revenues generated by the provision of the fee-based services. In addition, the complex combination of calculation leverages with development of the system of internal accounting together with use of its methodology – provides another equally efficient way of improving the efficiency of library institutions’ activity.

Self-condensation of n-(N-propyl)butanimine: NMR and mass spectral analyses and investigation by theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Manfrini, Rozangela Magalhaes; Teixeira, Flavia Rodrigues; Pilo-Veloso, Dorila; Alcantara, Antonio Flavio de Carvalho, E-mail: aalcantara@zeus.qui.ufmg.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Inst. de Ciencias Exatas. Dept. de Quimica; Nelson, David Lee [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Fac. de Farmacia. Dept. de Quimica; Siqueira, Ezequias Pessoa de [Centro de Pesquisas Rene Rachou (FIOCRUZ), Belo Horizonte, MG (Brazil)

2012-07-01

The stability of N-propylbutanimine (1) was investigated under different experimental conditions. The acid-catalyzed self-condensation that produced the E-enimine (4) and Z-inimine (5) was studied by experimental analyses and theoretical calculations. Since the calculations for the energy of 5 indicated that it had a lower energy than 4, yet 4 was the principal product, the self-condensation of 1 must be kinetically controlled. (author)

Explicit calculation of multi-fold contour integrals of certain ratios of Euler gamma functions. Pt. 1

Energy Technology Data Exchange (ETDEWEB)

Gonzalez, Ivan [Valparaiso Univ. (Chile). Inst. de Fisica y Astronomia; Kniehl, Bernd A. [Hamburg Univ. (Germany). II. Inst. fuer Theoretische Physik; Kondrashuk, Igor [Univ. del Bio-Bio, Chillan (Chile). Dept. de Ciencias Basicas; Notte-Cuello, Eduardo A. [La Serena Univ. (Chile). Dept. de Matematicas; Parra-Ferrada, Ivan [Talca Univ. (Chile). Inst. de Matematica y Fisica; Rojas-Medar, Marko A. [Univ. de Tarapaca, Arica (Chile). Inst. de Alta Investigacion

2016-12-15

In this paper we proceed to study properties of Mellin-Barnes (MB) transforms of Usyukina-Davydychev (UD) functions. In our previous papers [Nuclear Physics B 870 (2013) 243], [Nuclear Physics B 876 (2013) 322] we showed that multi-fold Mellin-Barnes (MB) transforms of Usyukina-Davydychev (UD) functions may be reduced to two-fold MB transforms and that the higher-order UD functions were obtained in terms of a differential operator by applying it to a slightly modified first UD function. The result is valid in d=4 dimensions and its analog in d=4-2ε dimensions exits too [Theoretical and Mathematical Physics 177 (2013) 1515]. In [Nuclear Physics B 870 (2013) 243] the chain of recurrent relations for analytically regularized UD functions was obtained implicitly by comparing the left hand side and the right hand side of the diagrammatic relations between the diagrams with different loop orders. In turn, these diagrammatic relations were obtained due to the method of loop reductions for the triangle ladder diagrams proposed in 1983 by Belokurov and Usyukina. Here we reproduce these recurrent relations by calculating explicitly via Barnes lemmas the contour integrals produced by the left hand sides of the diagrammatic relations. In such a way we explicitly calculate a family of multi-fold contour integrals of certain ratios of Euler gamma functions. We make a conjecture that similar results for the contour integrals are valid for a wider family of smooth functions which includes the MB transforms of UD functions.

Accurate thermodynamic relations of the melting temperature of nanocrystals with different shapes and pure theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Jinhua; Fu, Qingshan; Xue, Yongqiang, E-mail: xyqlw@126.com; Cui, Zixiang

2017-05-01

Based on the surface pre-melting model, accurate thermodynamic relations of the melting temperature of nanocrystals with different shapes (tetrahedron, cube, octahedron, dodecahedron, icosahedron, nanowire) were derived. The theoretically calculated melting temperatures are in relative good agreements with experimental, molecular dynamic simulation and other theoretical results for nanometer Au, Ag, Al, In and Pb. It is found that the particle size and shape have notable effects on the melting temperature of nanocrystals, and the smaller the particle size, the greater the effect of shape. Furthermore, at the same equivalent radius, the more the shape deviates from sphere, the lower the melting temperature is. The value of melting temperature depression of cylindrical nanowire is just half of that of spherical nanoparticle with an identical radius. The theoretical relations enable one to quantitatively describe the influence regularities of size and shape on the melting temperature and to provide an effective way to predict and interpret the melting temperature of nanocrystals with different sizes and shapes. - Highlights: • Accurate relations of T{sub m} of nanocrystals with various shapes are derived. • Calculated T{sub m} agree with literature results for nano Au, Ag, Al, In and Pb. • ΔT{sub m} (nanowire) = 0.5ΔT{sub m} (spherical nanocrystal). • The relations apply to predict and interpret the melting behaviors of nanocrystals.

Collective gyromagnetic ratio and moment of inertia from density-dependent Hartree-Fock calculations

International Nuclear Information System (INIS)

Sprung, D.W.L.; Lie, S.G.; Vallieres, M.; Quentin, P.

1979-01-01

The collective gyromagnetic ratio and moment of inertia of deformed even-even axially symmetric nuclei are calculated in the cranking approximation using wave functions obtained with the Skyrme force S-III. Good agreement is found for gsub(R), while the moment of inertia is about 20% too small. The cranking formula leads to better agreement than the projection method. (Auth.)

DIST: a computer code system for calculation of distribution ratios of solutes in the purex system

Energy Technology Data Exchange (ETDEWEB)

Tachimori, Shoichi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

1996-05-01

Purex is a solvent extraction process for reprocessing the spent nuclear fuel using tri n-butylphosphate (TBP). A computer code system DIST has been developed to calculate distribution ratios for the major solutes in the Purex process. The DIST system is composed of database storing experimental distribution data of U(IV), U(VI), Pu(III), Pu(IV), Pu(VI), Np(IV), Np(VI), HNO{sub 3} and HNO{sub 2}: DISTEX and of Zr(IV), Tc(VII): DISTEXFP and calculation programs to calculate distribution ratios of U(IV), U(VI), Pu(III), Pu(IV), Pu(VI), Np(IV), Np(VI), HNO{sub 3} and HNO{sub 2}(DIST1), and Zr(IV), Tc(VII)(DITS2). The DIST1 and DIST2 determine, by the best-fit procedures, the most appropriate values of many parameters put on empirical equations by using the DISTEX data which fulfill the assigned conditions and are applied to calculate distribution ratios of the respective solutes. Approximately 5,000 data were stored in the DISTEX and DISTEXFP. In the present report, the following items are described, 1) specific features of DIST1 and DIST2 codes and the examples of calculation 2) explanation of databases, DISTEX, DISTEXFP and a program DISTIN, which manages the data in the DISTEX and DISTEXFP by functions as input, search, correction and delete. and at the annex, 3) programs of DIST1, DIST2, and figure-drawing programs DIST1G and DIST2G 4) user manual for DISTIN. 5) source programs of DIST1 and DIST2. 6) the experimental data stored in the DISTEX and DISTEXFP. (author). 122 refs.

Temperature diagnostic line ratios of Fe XVII

International Nuclear Information System (INIS)

Raymond, J.C.; Smith, B.W.; Los Alamos National Lab., NM)

1986-01-01

Based on extensive calculations of the excitation rates of Fe XVII, four temperature-sensitive line ratios are investigated, paying special attention to the contribution of resonances to the excitation rates and to the contributions of dielectronic recombination satellites to the observed line intensities. The predictions are compared to FPCS observations of Puppis A and to Solar Maximum Mission (SMM) and SOLEX observations of the sun. Temperature-sensitive line ratios are also computed for emitting gas covering a broad temperature range. It is found that each ratio yields a differently weighted average for the temperature and that this accounts for some apparent discrepancies between the theoretical ratios and solar observations. The effects of this weighting on the Fe XVII temperature diagnostics and on the analogous Fe XXIV/Fe XXV satellite line temperature diagnostics are discussed. 27 references

Theoretical calculations of the reaction cross-sections for proton-induced reactions on natural copper using ALICE-IPPE code

International Nuclear Information System (INIS)

Alharbi, A.A.; Azzam, A.

2012-01-01

A theoretical study of the nuclear-reaction cross sections for proton-induced reactions on 63 Cu and 65 Cu was performed in the proton energy range from threshold values up to 50 MeV. The produced nuclei were different isotopes of Zn, Cu, Ni, Co and Mn, some of which have important applications. The reaction cross-section calculations were performed using the ALICE-IPPE code, which depends on the pre-equilibrium compound nucleus model. This code is suitable for the studied energy and isotopic mass ranges. Approximately 14 excitation functions for the different reactions have been constructed from the calculated cross-section values. The excitation function curves for the proton reactions with natural copper targets have been constructed from those for enriched targets using the natural abundance of the copper isotopes. Comparisons between the calculated excitation functions with those previously experimentally measured are given whenever the experimental values were available. Some statistical parameters were introduced to control the quality of the fitting between both the experimental and the theoretical calculated cross-section values. - Highlights: ► We performed reaction cross section calculations using ALICE-IPPE code. ► We constructed 14 excitation functions for nat Cu(p,xn)Zn,Cu,Ni,Co,Mn reactions. ► The available experimental data were fitted to the performed ALICE-IPPE calculations. ► Statistical parameters were introduced to control the quality of the fitting. ► The code failed to fit the experimental data for reactions with large nucleon emissions.

Measurement of relative L X-ray intensity ratio following radioactive decay and photoionization

Energy Technology Data Exchange (ETDEWEB)

Yalcin, P. [Department of Science Education, Faculty of Education, Erzincan University, 24030 Erzincan (Turkey)], E-mail: pasayalcin@hotmail.com; Porikli, S.; Kurucu, Y.; Sahin, Y. [Department of Physics, Faculty of Sciences, Atatuerk University, 25240 Erzurum (Turkey)

2008-05-22

The measurements of the L X-ray intensity ratio I(L{alpha})/I(L{beta}), I(L{alpha})/I(L{gamma}), I(L{alpha})/I(L{iota}), I(L{beta})/I(L{gamma}) and I(L{iota})/I(L{gamma}) for elements Dy, Ho, Yb, W, Hg, Tl and Pb were experimentally determined both by photon excitation, in which 59.5 keV {gamma}-rays from a filtered radioisotope {sup 241}Am was used, and by the radioactive decay of {sup 160}Tb, {sup 160}Er, {sup 173}Lu, {sup 182}Re, {sup 201}Tl, {sup 203}Pb and {sup 207}Bi. L X-rays emitted by samples were counted by a Si(Li) detector with resolution 160 eV at 5.9 keV. Obtained values were compared with the calculated theoretical values. Theoretical values of the I(L{alpha}/L{beta}), I(L{alpha}/L{gamma}), I(L{alpha}/L{iota}), I(L{beta}/L{gamma}) and I(L{iota}/L{gamma}) intensity ratios were calculated using theoretically tabulated values of subshell photoionization cross-section, fluorescence yield, fractional X-ray emission rates, Coster-Kronig transition probabilities. It was observed that present values agree with previous theoretical and other available experimental results.

Theoretical Rocket Performance of Liquid Methane with Several Fluorine-Oxygen Mixtures Assuming Frozen Composition

Science.gov (United States)

Gordon, Sanford; Kastner, Michael E

1958-01-01

Theoretical rocket performance for frozen composition during expansion was calculated for liquid methane with several fluorine-oxygen mixtures for a range of pressure ratios and oxidant-fuel ratios. The parameters included are specific impulse, combustion-chamber temperature, nozzle-exit temperature molecular weight, characteristic velocity, coefficient of thrust, ratio of nozzle-exit area to throat area, specific heat at constant pressure, isentropic exponent, viscosity, and thermal conductivity. The maximum calculated value of specific impulse for a chamber pressure of 600 pounds per square inch absolute (40.827atm) and an exit pressure of 1 atmosphere is 315.3 for 79.67 percent fluorine in the oxidant.

Real-time fluorescence target/background (T/B) ratio calculation in multimodal endoscopy for detecting GI tract cancer

Science.gov (United States)

Jiang, Yang; Gong, Yuanzheng; Wang, Thomas D.; Seibel, Eric J.

2017-02-01

Multimodal endoscopy, with fluorescence-labeled probes binding to overexpressed molecular targets, is a promising technology to visualize early-stage cancer. T/B ratio is the quantitative analysis used to correlate fluorescence regions to cancer. Currently, T/B ratio calculation is post-processing and does not provide real-time feedback to the endoscopist. To achieve real-time computer assisted diagnosis (CAD), we establish image processing protocols for calculating T/B ratio and locating high-risk fluorescence regions for guiding biopsy and therapy in Barrett's esophagus (BE) patients. Methods: Chan-Vese algorithm, an active contour model, is used to segment high-risk regions in fluorescence videos. A semi-implicit gradient descent method was applied to minimize the energy function of this algorithm and evolve the segmentation. The surrounding background was then identified using morphology operation. The average T/B ratio was computed and regions of interest were highlighted based on user-selected thresholding. Evaluation was conducted on 50 fluorescence videos acquired from clinical video recordings using a custom multimodal endoscope. Results: With a processing speed of 2 fps on a laptop computer, we obtained accurate segmentation of high-risk regions examined by experts. For each case, the clinical user could optimize target boundary by changing the penalty on area inside the contour. Conclusion: Automatic and real-time procedure of calculating T/B ratio and identifying high-risk regions of early esophageal cancer was developed. Future work will increase processing speed to <5 fps, refine the clinical interface, and apply to additional GI cancers and fluorescence peptides.

A large-scale R-matrix calculation for electron-impact excitation of the Ne2 +, O-like ion

OpenAIRE

McLaughlin , B M; Lee , Teck-Ghee; Ludlow , J A; Landi , E; Loch , S D; Pindzola , M S; Ballance , C P

2011-01-01

Abstract The five J? levels within a np2 or np4 ground state complex provide an excellent testing ground for the comparison of theoretical line ratios with astrophysically observed values, in addition to providing valuable electron temperature and density diagnostics. The low temperature nature of the line ratios ensure that the theoretically derived values are sensitive to the underlying atomic structure and electron-impact excitation rates. Previous R- matrix calculations for the O-like ...

Approximated neutronic calculation for the tritium breeding ratio in fusion reactor blankets

International Nuclear Information System (INIS)

Santos, Raul dos

1983-01-01

An approximated model for the calculation of the tritium breeding ratio in conceptual thermonuclear fusion reactor blankets is presented. This model makes use of the exponential absorption concept due to the Li 6 (n, He 4 )T and Li 7 (n, n'He 4 )T reactions. The results of this approximated method are compared with reference benchmarks which were generated by the nuclear codes ANISN (discrete ordinates) and MORSE (Monte Carlo method). The maximum deviation among the results have been around 10%. (Author) [pt

Theoretical Evaluation of Crosslink Density of Chain Extended Polyurethane Networks Based on Hydroxyl Terminated Polybutadiene and Butanediol and Comparison with Experimental Data

Science.gov (United States)

Sekkar, Venkataraman; Alex, Ancy Smitha; Kumar, Vijendra; Bandyopadhyay, G. G.

2018-01-01

Polyurethane networks between hydroxyl terminated polybutadiene (HTPB) and butanediol (BD) were prepared using toluene diisocyanate (TDI) as the curative. HTPB and BD were taken at equivalent ratios viz.: 1:0, 1:1, 1:2, 1:4, and 1:8. Crosslink density (CLD) was theoretically calculated using α-model equations developed by Marsh. CLD for the polyurethane networks was experimentally evaluated from equilibrium swell and stress-strain data. Young's modulus and Mooney-Rivlin approaches were adopted to calculate CLD from stress-strain data. Experimentally obtained CLD values were enormously higher than theoretical values especially at higher BD/HTPB equivalent ratios. The difference in the theoretical and experimental values for CLD was explained in terms of local crystallization due to the formation of hard segments and hydrogen bonded interactions.

Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations

International Nuclear Information System (INIS)

Pan, Wenxiao; Zhang, Dongju; Zhan, Jinhua

2011-01-01

Highlights: → We study the inclusion mechanism of TCDD with β-CD by theoretical methods. → Clearly, the formation of inclusion complex is an energetically driven process. → The inclusion complex can be detected by IR and Raman techniques. → The results imply that β-CD may be used as a host molecule to enrich TCDD molecules. - Abstract: The rapid enrichment and detection of trace polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are currently challenging issues in the field of environmental science. In this paper, by performing quantum chemistry (QM) calculations and molecular dynamics (MD) simulations, we studied the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), a representative PCDD molecule, with β-cyclodextrin (β-CD), one of the widely used compounds in supramolecular chemistry. The calculated results reveal that the stable inclusion complex can be formed in both the gas phase and solvent, which proposes that β-CD may serve as a potential substrate enriching TCDD. The calculated vibrational spectra indicate that the infrared (IR) and Raman spectroscopy may be suitable for the detection of β-CD-modified TCDD. The present theoretical results may be informative to environmental scientists who are devoting themselves to developing effective methods for detection and treatment of POPs.

Optimal design of an activated sludge plant: theoretical analysis

Science.gov (United States)

Islam, M. A.; Amin, M. S. A.; Hoinkis, J.

2013-06-01

The design procedure of an activated sludge plant consisting of an activated sludge reactor and settling tank has been theoretically analyzed assuming that (1) the Monod equation completely describes the growth kinetics of microorganisms causing the degradation of biodegradable pollutants and (2) the settling characteristics are fully described by a power law. For a given reactor height, the design parameter of the reactor (reactor volume) is reduced to the reactor area. Then the sum total area of the reactor and the settling tank is expressed as a function of activated sludge concentration X and the recycled ratio α. A procedure has been developed to calculate X opt, for which the total required area of the plant is minimum for given microbiological system and recycled ratio. Mathematical relations have been derived to calculate the α-range in which X opt meets the requirements of F/ M ratio. Results of the analysis have been illustrated for varying X and α. Mathematical formulae have been proposed to recalculate the recycled ratio in the events, when the influent parameters differ from those assumed in the design.

Aqueous photodegradation of 4-tert-butylphenol: By-products, degradation pathway and theoretical calculation assessment

Energy Technology Data Exchange (ETDEWEB)

Wu, Yanlin [State Key Laboratory of Pollution Control and Resources Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China); Shi, Jin; Chen, Hongche [Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention, Department of Environmental Science & Engineering, Fudan University, Shanghai 200433 (China); Zhao, Jianfu [State Key Laboratory of Pollution Control and Resources Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China); Dong, Wenbo, E-mail: wbdong@fudan.edu.cn [Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention, Department of Environmental Science & Engineering, Fudan University, Shanghai 200433 (China)

2016-10-01

4-tert-butylphenol (4-t-BP), an endocrine disrupting chemical, is widely distributed in natural bodies of water but is difficult to biodegrade. In this study, we focused on the transformation of 4-t-BP in photo-initiated degradation processes. The steady-state photolysis and laser flash photolysis (LFP) experiments were conducted in order to elucidate its degradation mechanism. Identification of products was performed using the GC–MS, LC-MS and theoretical calculation techniques. The oxidation pathway of 4-t-BP by hydroxyl radical (HO·) was also studied and H{sub 2}O{sub 2} was added to produce HO·. 4-tert-butylcatechol and 4-tert-butylphenol dimer were produced in 4-t-BP direct photolysis. 4-tert-butylcatechol and hydroquinone were produced by the oxidation of HO·. But the formation mechanism of 4-tert-butylcatechol in the two processes was different. The benzene ring was fractured in 4-t-BP oxidation process and 29% of TOC was degraded after 16 h irradiation. - Highlights: • Photodegradation of 4-t-BP, an endocrine disrupting chemical, has been investigated. • 3 stable byproducts were identified from photolysis and oxidation processes. • 5 transient by-products were concluded from LFP experiments. • The theoretical calculation was performed to confirm the byproducts. • 4-t-BP was degraded with increasing efficiency: 254 nm < H{sub 2}O{sub 2}/313 nm < H{sub 2}O{sub 2}/254 nm.

Characteristic Determination Of Self Shielding Factor And Cadmium Ratio Of Cylindrical Probe

International Nuclear Information System (INIS)

Hamzah, Amir; Budi R, Ita; Pinem, Suriam

1996-01-01

Determination of thermal, epithermal and total self shielding factor and cadmium ratio of cylindrical probe has been done by measurement and calculation. Self shielding factor can be determined by dividing probe activity to Al-alloy probe activity. Due to the lack of cylindrical probe made of Al-alloy, self shielding factor can be determined by parabolic extrapolation of measured activities to 0 cm radius to divide those activities. Theoretically, self shielding factor can be determined by making numerical solution of two dimensional integral equations using Romberg method. To simplify, the calculation is based on single collision theory with the assumption of monoenergetic neutron and isotropic distribution. For gold cylindrical probe, the calculation results are quite close to the measurement one with the relative discrepancy for activities, cadmium ratio and self shielding factor of bare probe are less then 11.5%, 3,5% and 1.5% respectively. The program can be used for the calculation of other kinds of cylindrical probes. Due to dependency to radius, cylindrical probe made of copper has the best characteristic of self shielding factor and cadmium ratio

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

Science.gov (United States)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Equivalence ratio and constriction effects on RBCC thrust augmentation

Science.gov (United States)

Koupriyanov, M.; Etele, J.

2011-06-01

A theoretical analysis of a variable area rocket based combined cycle engine with and without simultaneous mixing and combustion is presented. The flowfield is solved using a steady, quasi-one-dimensional, inviscid control volume formulation with combustion effects included via a generalized equilibrium calculation. Compression augmentation is shown to be sensitive to the equivalence ratio within the primary rocket chamber, where ejector section performance is greatest at both low and high equivalence ratios but near a minimum at stoichiometric conditions. The thrust generated by the RBCC engine compared to that generated by the same rocket in isolation can be increased by as much as 12% at constriction ratios of between 45% and 50%. Thrust augmentation is also shown to vary with equivalence ratio, where for a fixed geometry the maximum thrust is generated at equivalence ratios slightly below unity.

Stress Calculation of a TRISO Coated Particle Fuel by Using a Poisson's Ratio in Creep Condition

International Nuclear Information System (INIS)

Cho, Moon-Sung; Kim, Y. M.; Lee, Y. W.; Jeong, K. C.; Kim, Y. K.; Oh, S. C.; Kim, W. K.

2007-01-01

KAERI, which has been carrying out the Korean VHTR (Very High Temperature modular gas cooled Reactor) project since 2004, has been developing a performance analysis code for the TRISO coated particle fuel named COPA (COated Particle fuel Analysis). COPA predicts temperatures, stresses, a fission gas release and failure probabilities of a coated particle fuel in normal operating conditions. KAERI, on the other hand, is developing an ABAQUS based finite element(FE) model to cover the non-linear behaviors of a coated particle fuel such as cracking or debonding of the TRISO coating layers. Using the ABAQUS based FE model, verification calculations were carried out for the IAEA CRP-6 benchmark problems involving creep, swelling, and pressure. However, in this model the Poisson's ratio for elastic solution was used for creep strain calculation. In this study, an improvement is made for the ABAQUS based finite element model by using the Poisson's ratio in creep condition for the calculation of the creep strain rate. As a direct input of the coefficient in a creep condition is impossible, a user subroutine for the ABAQUS solution is prepared in FORTRAN for use in the calculations of the creep strain of the coating layers in the radial and hoop directions of the spherical fuel. This paper shows the calculation results of a TRISO coated particle fuel subject to an irradiation condition assumed as in the Miller's publication in comparison with the results obtained from the old FE model used in the CRP-6 benchmark calculations

Gyromagnetic ratios of excited states in 198Pt; measurements and interacting boson approximation model calculations

Science.gov (United States)

Stuchbery, A. E.; Ryan, C. G.; Bolotin, H. H.; Morrison, I.; Sie, S. H.

1981-07-01

The enhanced transient hyperfine field manifest at the nuclei of swiftly recoiling ions traversing magnetized ferromagnetic materials was utilized to measure the gyromagnetic ratios of the 2 +1, 2 +2 and 4 +1 states in 198Pt by the thin-foil technique. The states of interest were populated by Coulomb excitation using a beam of 220 MeV 58Ni ions. The results obtained were: g(2 +1) = 0.324 ± 0.026; g(2 +2) = 0.34 ± 0.06; g(4 +1) = 0.34 ± 0.06. In addition, these measurements served to discriminate between the otherwise essentially equally probable values previously reported for the E2/M1 ratio of the 2 +2 → 2 +1 transition in 198Pt. We also performed interacting boson approximation (IBA) model-based calculations in the O(6) limit symmetry, with and without inclusion of a small degree of symmetry breaking, and employed the M1 operator in both first- and second-order to obtain M1 selection rules and to calculate gyromagnetic ratios of levels. When O(6) symmetry is broken, there is a predicted departure from constancy of the g-factors which provides a good test of the nuclear wave function. Evaluative comparisons are made between these experimental and predicted g-factors.

The likelihood ratio as a random variable for linked markers in kinship analysis.

Science.gov (United States)

Egeland, Thore; Slooten, Klaas

2016-11-01

The likelihood ratio is the fundamental quantity that summarizes the evidence in forensic cases. Therefore, it is important to understand the theoretical properties of this statistic. This paper is the last in a series of three, and the first to study linked markers. We show that for all non-inbred pairwise kinship comparisons, the expected likelihood ratio in favor of a type of relatedness depends on the allele frequencies only via the number of alleles, also for linked markers, and also if the true relationship is another one than is tested for by the likelihood ratio. Exact expressions for the expectation and variance are derived for all these cases. Furthermore, we show that the expected likelihood ratio is a non-increasing function if the recombination rate increases between 0 and 0.5 when the actual relationship is the one investigated by the LR. Besides being of theoretical interest, exact expressions such as obtained here can be used for software validation as they allow to verify the correctness up to arbitrary precision. The paper also presents results and advice of practical importance. For example, we argue that the logarithm of the likelihood ratio behaves in a fundamentally different way than the likelihood ratio itself in terms of expectation and variance, in agreement with its interpretation as weight of evidence. Equipped with the results presented and freely available software, one may check calculations and software and also do power calculations.

Ratio of thyroid radioiodine uptake calculated via the physic decay rate of the standard radioactive source: a preliminary study

International Nuclear Information System (INIS)

Zeng Yu; Zhou Luyi

2010-01-01

Objectives: To compare the difference of the ratio of thyroid radioiodine ( 131 I) uptake calculated by actually measuring counts of the standard radioactive source(method 1) and by computing counts of the standard radioactive source via physic half life of 131 I (method 2). Methods: Two hundred and nine consecutive patients with Graves' Disease were prospectively recruited. The ratio of thyroid 131 I uptake was calculated by two methods at 4 h and 24 h after administration of 1.48 MBq 131 I, respectively. Paired t-test was used to compare the difference between the two methods. Results: The ratio of thyroid 131 I uptake at 4h was (32±16)% and ( 35±10)% (t=1.98, P=0.20), at 24h (72±19)% and (69±24)% ( t=1.49, P=0.23), respectively, by the two methods. Conclusion: To calculate the ratio of thyroid 131 I uptake via the physic half life of the standard radioactive resource is feasible, and can both reduce the risk of ionizing radiation to technical staff and act as verifying method for quality control of thyroid function equipment. (authors)

Ratios of differential cross sections of heavy-flavour hadron production with ALICE

Energy Technology Data Exchange (ETDEWEB)

Hornung, Sebastian [Physikalisches Institut, Heidelberg (Germany); Collaboration: ALICE-Collaboration

2016-07-01

Measurements of heavy-flavour hadrons in pp collisions are important to test pertubative Quantum ChromoDynamics and as a reference for measurements in heavy-ion collisions. ALICE has measured several observables in this sector, e.g. p{sub T}-differential cross-sections of prompt D mesons and semi-electronic decays of beauty and charm hadrons at different energies. These measurements are compared to theoretical calculations, like General-Mass Variable Flavour Number Scheme (GM-VFNS) and Fixed-Order plus Next-to-Leading-Logarithms (FONLL), which are affected by large uncertainties caused by renormalisation scale, factorization scale and the heavy quark mass. Because of low statistics, the pp reference spectra for PbPb data are often obtained by extrapolation of data taken at different centre-of-mass energies. This procedure is guided by theory and also affected by large systematic uncertainties. The FONLL authors proposed to consider ratios of cross-sections at different centre-of-mass energies for a substantial reduction of the systematic uncertainties. Therefore, ratios of p{sub T}-differential cross-sections were studied to investigate the possibility to reduce theoretical uncertainties. Such ratios could benefit from the possibility to cancel some systematic errors on the measured data. Simulations with POWHEG are performed to provide an additional theory-based reference. By comparing calculated and measured ratios, sensitivity to the gluon distribution function may be obtained.

Theoretical calculation and evaluation of complete neutron data for natural niobium

International Nuclear Information System (INIS)

Ma Gonggui; Zou Yiming; Wang Shiming

1990-07-01

An evaluation of a complete neutron nuclear data for natural niobium has been finished on the data measured by experiments up to 1989 and theoretical calculations with program MUP2 and AUJP. The purpose of present work is to build CENDL-2 databank (Chinese Evaluation Nuclear Data Library, second version) which replaces the CENDL-1 (first version of CENDL). The neutron energy for niobium is in the range of 10 -5 eV to 20 MeV. Data of cross section include total, elastic, nonelastic, total elastic, inelastic cross section to 13 discrete levels, inelastic continuum, (n,2n), (n,3n), (n,n ' α) + (n,αn ' ), (n,n ' p) + (n,pn ' ), (n,n ' d) + (n,dn ' ), (n,p), (n,d), (n,t), (n,α) and capture cross sections. Data for MT 251,252 and 253 as well as angular distributions and energy spectra of secondary neutrons are also given

Integral parameters for the Godiva benchmark calculated by using theoretical and adjusted fission spectra of 235U

International Nuclear Information System (INIS)

Caldeira, A.D.

1987-05-01

The theoretical and adjusted Watt spectrum representations for 235 U are used as weighting functions to calculate K eff and θ f 28 /θ f 25 for the benchmark Godiva. The results obtained show that the values of K eff and θ f 28 /θ f 25 are not affected by spectrum form change. (author) [pt

Calculational tools for the evaluation of nuclear cross-section and spectra data

International Nuclear Information System (INIS)

Gardner, M.A.

1985-01-01

A technique based on discrete energy levels rather than energy level densities is presented for nuclear reaction calculations. The validity of the technique is demonstrated via theoretical and experimental agreement for cross sections, isomer-ratios and gamma-ray strength functions. 50 refs., 7 figs

Field-theoretic calculation of kinetic helicity flux

Indian Academy of Sciences (India)

Given all these practical aspects, kinetic helicity is an important quantity to study in fluid turbulence. Turbulence involves millions of interacting modes. It is very difficult to analyze these modes theoretically as well as numerically. In recent times, a new numeri- cal procedure called 'large eddy simulations' (LES) has become ...

Calculation of stress intensity factors for circumferential semi-elliptical cracks with high aspect ratio in pipes

International Nuclear Information System (INIS)

Zareei, A.; Nabavi, S.M.

2016-01-01

In this paper, stress intensity factors are calculated at the deepest point of an internal circumferential semi-elliptical crack in a pipe subjected to any arbitrary load. Based on the three dimensional finite element analysis, a weight function is proposed for high aspect ratio semi-elliptical cracks in pipes. An effective expression is developed analytically to evaluate the stress intensity factor using the weight function method. For several crack face stress fields and welding residual stress distributions, the weight function is validated against finite element data and those in the literature. Based on the comparison results, it can be concluded that the solution proposed in this paper is effective in engineering applications. - Highlights: • Analysis of internal circumferential semi-elliptical cracks with high aspect ratio in pipes. • A weight function is proposed for the calculation of the stress intensity factors for the deepest point of the crack. • An effective closed form expression is proposed to evaluate the stress intensity factors. • Prediction of stress intensity factors for any applied stress gradients through the wall thickness without any limitations. • A three-dimensional finite element modeling employs to calculate the stress intensity factors for different geometries.

Something new: a new approach to correcting theoretical emitted intensities for absorption effects

International Nuclear Information System (INIS)

Willis, J.P.; Lachance, G.R.

2002-01-01

Full text: For monochromatic incident radiation of wavelength λ, absorption only (no enhancement), and ignoring such effects as the absorption edge jump ratio, the fluorescence yield, and the probability that a Kα line will be emitted instead of a Kβ line, a simplified view of the theoretical emitted intensity of a characteristic line of element >i= from a layer in a specimen is given by a familiar equation which involves mass absorption coefficients. While this equation allows for the calculation of the theoretical emitted intensity, it is cumbersome to use when trying to explain X-ray excitation in a step-wise manner. It is therefore proposed that the mass attenuation coefficients (μ iλ , and the sum of μ sλ ' + μ sλi '' , in the numerator and denominator of this equation be replaced by the product of two coefficients correcting for absorption, namely aN H aO. The advantages of using the proposed equation in the stepwise calculation of theoretical intensities (in a similar manner to Monte Carlo calculations) will be discussed. Copyright (2002) Australian X-ray Analytical Association Inc

Noninvasive method using multidetector CT for calculating the relative blood supply ratio of duplicated renal arteries in renal donors

International Nuclear Information System (INIS)

Kuwabara, Masatomo; Kim, Tonsok; Nakamura, Hironobu; Narumi, Yoshifumi; Takahashi, Satoru; Sato, Yoshinobu; Murakami, Takamichi

2006-01-01

The aim of this study was to evaluate the correlation between the renal artery cross-sectional area measured by multidetector computed tomography (MDCT) and the nephrogram area calculated by renal arteriography in potential living renal donors with duplicated renal arteries. Medical records of 18 patients with duplicated renal arteries who underwent both MDCT angiography and renal arteriography between 2001 and 2003 were retrospectively reviewed. All 20 kidneys were evaluated. Renal artery cross-sectional areas were measured using the workstation to which the CT data were transferred; the nephrogram areas on the digitized angiographic images were calculated using public domain software. Bland-Altman analysis was performed to compare the cross-sectional area ratio of the accessory arteries to the main renal arteries, with the ratios obtained from the nephrogram areas calculated from the arteriograms. The mean cross-sectional areas of the accessory and main renal arteries were 6.78 and 20.9 mm 2 , respectively. The ratio of the nephrogram areas calculated from the arteriograms ranged from 0.094 to 0.809. Bland-Altman analysis showed no significant difference. It is possible to predict the supply volume of accessory renal arteries by measuring the cross-sectional area of the accessory and main renal arteries in potential living renal donors. (author)

Theoretical and experimental determination of mechanical properties of superconducting composite wire

International Nuclear Information System (INIS)

Gray, W.H.; Sun, C.T.

1976-07-01

The mechanical properties of a composite superconducting (NbTi/Cu) wire are characterized in terms of the mechanical properties of each constituent material. For a particular composite superconducting wire, five elastic material constants were experimentally determined and theoretically calculated. Since the Poisson's ratios for the fiber and the matrix material were very close, there was essentially no (less than 1 percent) difference among all the theoretical predictions for any individual mechanical constant. Because of the expense and difficulty of producing elastic constant data of 0.1 percent accuracy, and therefore conclusively determining which theory is best, no further experiments were performed

M1-E2 mixing ratios and B(E2) values for transitions in 131Xe

International Nuclear Information System (INIS)

Vijay Sai, K.; Deepa, S.; Ashish, T.; Venkataramaniah, K.; Madhusudan, K.

2012-01-01

The accuracies of M1-E2 mixing ratios calculated from the experimental conversion coefficients α i depend upon the accuracy with which the conversion coefficients are determined and also on the accuracy of the theoretical values. Recently a new calculation of ICCs by Band et al, BRICC has been published. The calculations are based on the relativistic DF method in which the exchange interactions between bound electrons and free electrons receding to infinity during the conversion process are treated exactly. Gerl et al showed that BRICC values are more closer to experimental values when compared to earlier theoretical values of Hager and Seltzer and Rosel. The availability of the BRICC values is expected to increase the accuracy with which the estimated quadrupole contents can be obtained

CDW-EIS theoretical calculations of projectile deflection for single ionization in highly charged ion-atom collisions

International Nuclear Information System (INIS)

Rodriguez, V.D.

2003-01-01

We present continuum distorted wave-eikonal initial state (CDW-EIS) theoretical calculations for the projectile deflection in single ionization of helium by heavy-ion impact as a function of ionized electron energies. These calculations account for the helium passive electron shielding in the internuclear interaction improving standard CDW-EIS theory. The results are compared with recent experimental results by impact of 100 MeV/amu C 6+ and 3.6 MeV/amu Au 53+ . For highly charged projectiles there is a poor quantitative agreement between theory and experiment. However, this refined calculation does share some qualitative features with the data. In particular the variation of the effective charge of the residual He + ion from Z eff =1 to Z eff =2 when going from small to large projectile scattering angles is able to represent a shoulder observed in the double differential cross sections. Important qualitative differences are observed at the level of triple differential cross sections

Application of Higher Order Fission Matrix for Real Variance Estimation in McCARD Monte Carlo Eigenvalue Calculation

Energy Technology Data Exchange (ETDEWEB)

Park, Ho Jin [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Shim, Hyung Jin [Seoul National University, Seoul (Korea, Republic of)

2015-05-15

In a Monte Carlo (MC) eigenvalue calculation, it is well known that the apparent variance of a local tally such as pin power differs from the real variance considerably. The MC method in eigenvalue calculations uses a power iteration method. In the power iteration method, the fission matrix (FM) and fission source density (FSD) are used as the operator and the solution. The FM is useful to estimate a variance and covariance because the FM can be calculated by a few cycle calculations even at inactive cycle. Recently, S. Carney have implemented the higher order fission matrix (HOFM) capabilities into the MCNP6 MC code in order to apply to extend the perturbation theory to second order. In this study, the HOFM capability by the Hotelling deflation method was implemented into McCARD and used to predict the behavior of a real and apparent SD ratio. In the simple 1D slab problems, the Endo's theoretical model predicts well the real to apparent SD ratio. It was noted that the Endo's theoretical model with the McCARD higher mode FS solutions by the HOFM yields much better the real to apparent SD ratio than that with the analytic solutions. In the near future, the application for a high dominance ratio problem such as BEAVRS benchmark will be conducted.

Theoretical storage capacity for solar air pretreatment liquid collector/regenerator

Energy Technology Data Exchange (ETDEWEB)

Peng, Donggen; Zhang, Xiaosong; Yin, Yonggao [School of Energy and Environment, Southeast University, Nanjing 210096 (China)

2008-08-15

A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. At T{sub r} = 60{sup o}C and X{sub in} 2.33 kg/kg, theoretical calculation discovers when Y{sub in} drops from 29 to 14 g/kg, the SC{sub max} increase 50% compared with ASMR{sup *} being around 26-27. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str.sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (author)

Theoretical calculation of G-value

International Nuclear Information System (INIS)

Sato, Shin

1979-01-01

The slowing down spectra of secondary electrons seem to be the most important concept in the case of considering the initial process of radiation chemistry. This paper is described on the consideration for it and the approximation method used. G-value can be determined by the result of integration of the product of the whole slowing down spectrum and the total production cross section of a product to be determined over electron energy. After the relation of G-value to electron beam irradiation and γ-ray decomposition are described, the calculated and experimental values are compared, unexpected agreement is obtained. The reason why the plausible G-values were obtained to such extent by rough calculation is not known. From these G-values, the production of O 3 from O 2 , the radiolysis of NO, the chemical ionization of excited acetylene and others were estimated. The most interesting object in radiation chemistry is the condensing phase. A simple but important problem in radiation chemistry is the definition of the ionization in condensing phase. That is, it is of problem that what distance electrons have to come away from their original molecule to regard as the ionization. The considerations on the size of spur produced in water by γ-irradiation, the distribution of ion pairs in a spur, and Jesse effect are also made. (Wakatsuki, Y.)

Measurement of K-shell absorption jump factors and jump ratios in some lanthanide elements using EDXRF technique

International Nuclear Information System (INIS)

Polat, Recep; İçelli, Orhan; Yalçın, Zeynel; Pesen, Erhan; Orak, Salim

2013-01-01

Highlights: ► Mass attenuation coefficients, jump factor and jump ratio for lanthanide elements are obtained. ► The method used in this experiment is combined both transmission and scattering geometry. ► Secondary gamma rays energy is 59.5 keV. ► Experimental values of jump factor and jump ratio for K shell are new. ► The experimental values are in good agreement with those calculated theoretically. - Abstract: 59.5 keV gamma rays scattered by an aluminum foil have been used as a radiation source to measure the absorption jump factor and jump ratios for absorbers Ce, Pr, Nd, Sm, Eu and Tb. The theoretical and experimental values are compared with the corresponding ones in the literature

PREFACE: Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2-4 July 2008) Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2-4 July 2008)

Science.gov (United States)

Tanaka, Isao; Mizoguchi, Teruyasu; Yamamoto, Tomoyuki

2009-03-01

Both electron energy loss near edge structure (ELNES) spectroscopy and x-ray absorption near edge structure (XANES) spectroscopy provide information on the local structural and chemical environments of selected elements of interest. Recent technological progress in scanning transmission electron microscopy has enabled ELNES measurements with atomic column spatial resolution. Very dilute concentrations (nanograms per milliliter or ppb level) of dopants can be observed using third-generation synchrotron facilities when x-ray fluorescence is measured with highly efficient detectors. With such technical developments, ELNES and XANES have become established as essential tools in a large number of fields of natural science, including condensed matter physics, chemistry, mineralogy and materials science. In addition to these developments in experimental methodology, notable progress in reproducing spectra using theoretical methods has recently been made. Using first-principles methods, one can analyze and interpret spectra without reference to experiment. This is quite important since we are often interested in the analysis of exotic materials or specific atoms located at lattice discontinuities such as surfaces and interfaces, where appropriate experimental data are difficult to obtain. Using the structures predicted by reliable first-principles calculations, one can calculate theoretical ELNES and XANES spectra without too much difficulty even in such cases. Despite the fact that ELNES and XANES probe the same phenomenon—essentially the electric dipole transition from a core orbital to an unoccupied band—there have not been many opportunities for researchers in the two areas to meet and discuss. Theoretical calculations of ELNES spectra have been mainly confined to the electron microscopy community. On the other hand, the theory of XANES has been developed principally by researchers in the x-ray community. Publications describing the methods have been written more

Kβ/ Kα intensity ratios for X-ray production in 3d metals by gamma-rays and protons

Science.gov (United States)

Bhuinya, C. R.; Padhi, H. C.

1994-04-01

Systematic measurements of Kβ/ Kα intensity ratios for X-ray production in 3d metals have been carried out using γ-ray and fast proton ionization methods. The measured ratios from proton ionization experiments indicate production of multivacancies in the L shell giving rise to higher Kβ/ Kα ratios compared to the present γRF results and 2 MeV proton ionization results of Perujo et al. [Perujo A., Maxwell J. A., Teesdale W. J. and Cambell J. L. (1987) J. Phys. B: Atom. Molec. Phys.20, 4973]. This is consistent with the SCA model calculation which gives increased simultaneous K- and L-shell ionization at 4 MeV. The present results from γRF experiments are in close agreement with the 2 MeV proton ionization results of Perujo et al. (1987) and also with the theoretical calculation of jankowski and Polasik [Jankowski K. and Polasik M. (1989) J. Phys. B: Atom. Molec. Optic. Phys. 22, 2369] but the theoretical results of Scofield [Scofield J. H. (1974a) Atom. Data Nucl. Data Tables14, 12] are somewhat higher.

Convergence and approximate calculation of average degree under different network sizes for decreasing random birth-and-death networks

Science.gov (United States)

Long, Yin; Zhang, Xiao-Jun; Wang, Kui

2018-05-01

In this paper, convergence and approximate calculation of average degree under different network sizes for decreasing random birth-and-death networks (RBDNs) are studied. First, we find and demonstrate that the average degree is convergent in the form of power law. Meanwhile, we discover that the ratios of the back items to front items of convergent reminder are independent of network link number for large network size, and we theoretically prove that the limit of the ratio is a constant. Moreover, since it is difficult to calculate the analytical solution of the average degree for large network sizes, we adopt numerical method to obtain approximate expression of the average degree to approximate its analytical solution. Finally, simulations are presented to verify our theoretical results.

Theoretical analysis of the dose dependence of the oxygen enhancement ratio and its relevance for clinical applications

International Nuclear Information System (INIS)

Wenzl, Tatiana; Wilkens, Jan J

2011-01-01

The increased resistance of hypoxic cells to ionizing radiation is usually believed to be the primary reason for treatment failure in tumors with oxygen-deficient areas. This oxygen effect can be expressed quantitatively by the oxygen enhancement ratio (OER). Here we investigate theoretically the dependence of the OER on the applied local dose for different types of ionizing irradiation and discuss its importance for clinical applications in radiotherapy for two scenarios: small dose variations during hypoxia-based dose painting and larger dose changes introduced by altered fractionation schemes. Using the widespread Alper-Howard-Flanders and standard linear-quadratic (LQ) models, OER calculations are performed for T1 human kidney and V79 Chinese hamster cells for various dose levels and various hypoxic oxygen partial pressures (pO2) between 0.01 and 20 mmHg as present in clinical situations in vivo. Our work comprises the analysis for both low linear energy transfer (LET) treatment with photons or protons and high-LET treatment with heavy ions. A detailed analysis of experimental data from the literature with respect to the dose dependence of the oxygen effect is performed, revealing controversial opinions whether the OER increases, decreases or stays constant with dose. The behavior of the OER with dose per fraction depends primarily on the ratios of the LQ parameters alpha and beta under hypoxic and aerobic conditions, which themselves depend on LET, pO2 and the cell or tissue type. According to our calculations, the OER variations with dose in vivo for low-LET treatments are moderate, with changes in the OER up to 11% for dose painting (1 or 3 Gy per fraction compared to 2 Gy) and up to 22% in hyper-/hypofractionation (0.5 or 20 Gy per fraction compared to 2 Gy) for oxygen tensions between 0.2 and 20 mmHg typically measured clinically in hypoxic tumors. For extremely hypoxic cells (0.01 mmHg), the dose dependence of the OER becomes more pronounced (up to 36

Theoretical and experimental estimates of the Peierls stress

CSIR Research Space (South Africa)

Nabarro, FRN

1997-03-01

Full Text Available - sidered in its original derivation. It is argued that the conditions of each type of experiment determine whether the P-N or the H formula is appropriate. ? 2. THEORETICAL Peierls's original estimate was based on a simple cubic lattice... with elastic isotropy and Poisson's ratio v. The result was (T z 20p exp [-47r/( 1 - v)]. (1) This value is so small that a detailed discussion of its accuracy would be point- Nabarro (1947) corrected an algebraic error in Peierls's calculation...

Theoretical study for solar air pretreatment collector/regenerator

Energy Technology Data Exchange (ETDEWEB)

Peng Donggen; Zhang Xiaosong; Yin Yonggao [School of Energy and Environment, Southeast Univ., Nanjing (China)

2008-07-01

A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/ regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str} {sub sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (orig.)

Averages of ratios of the Riemann zeta-function and correlations of divisor sums

Science.gov (United States)

Conrey, Brian; Keating, Jonathan P.

2017-10-01

Nonlinearity has published articles containing a significant number-theoretic component since the journal was first established. We examine one thread, concerning the statistics of the zeros of the Riemann zeta function. We extend this by establishing a connection between the ratios conjecture for the Riemann zeta-function and a conjecture concerning correlations of convolutions of Möbius and divisor functions. Specifically, we prove that the ratios conjecture and an arithmetic correlations conjecture imply the same result. This provides new support for the ratios conjecture, which previously had been motivated by analogy with formulae in random matrix theory and by a heuristic recipe. Our main theorem generalises a recent calculation pertaining to the special case of two-over-two ratios.

Disturbance rejection performance analyses of closed loop control systems by reference to disturbance ratio.

Science.gov (United States)

Alagoz, Baris Baykant; Deniz, Furkan Nur; Keles, Cemal; Tan, Nusret

2015-03-01

This study investigates disturbance rejection capacity of closed loop control systems by means of reference to disturbance ratio (RDR). The RDR analysis calculates the ratio of reference signal energy to disturbance signal energy at the system output and provides a quantitative evaluation of disturbance rejection performance of control systems on the bases of communication channel limitations. Essentially, RDR provides a straightforward analytical method for the comparison and improvement of implicit disturbance rejection capacity of closed loop control systems. Theoretical analyses demonstrate us that RDR of the negative feedback closed loop control systems are determined by energy spectral density of controller transfer function. In this manner, authors derived design criteria for specifications of disturbance rejection performances of PID and fractional order PID (FOPID) controller structures. RDR spectra are calculated for investigation of frequency dependence of disturbance rejection capacity and spectral RDR analyses are carried out for PID and FOPID controllers. For the validation of theoretical results, simulation examples are presented. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

Determination of curie content and 134/137cesium ratios by gamma spectroscopy of high burnup plutonium-aluminum fuel assemblies

International Nuclear Information System (INIS)

Haggard, D.L.; Tanner, J.E.

1997-06-01

Nondestructive assay (NDA) gamma spectroscopy techniques were used to measure 134/137 Cs ratios on nine PuAl Mark 42 fuel assemblies. The purpose of the ratio measurement was to confirm theoretical burnup calculations. 134/137 Cs ratios were determined from the measured activity based on corrected net peak area counts for the 605 keV peak from 134 Cs and the 662 keV peak from 137 Cs/ 137m Ba. Assembly No. 2 134/137 Cs ratio measured on 4-15-92 was 0.19. The measured 134/137 Cs ratio was decay corrected to be 2.11 on 8-1-84 based on the half lives of 134 Cs and 137 Cs. The measured 134/137 Cs ratio range was 1.90--2.14 for all nine assemblies. These measured values compare to a theoretical ratio of 1.7 on 8-1-84 determined by burnup calculations. Total cesium curie content was also requested and determined using the NDA direct measurements. Gamma spectral data were measured on the nine sectioned Mark 42 fuel assemblies. Measured cesium curie content, decay corrected to 8-1-84, ranged from 18170--24480 curies of 134 Cs and 8620--11646 curies of 137 Cs. Theoretical cesium curie content of 8-1-84 was 15200 curies 134 Cs and 8973 curies 137 Cs. Direct assay cesium ratio is 12% to 26% higher than the predicted ratio of 1.7. The measured 134 Cs data indicate between 20%--61% more activity than that predicted by the burnup code, whereas the measured 137 Cs activity is between 4% less to 30% more than the predicted activity. This information may be used to address issues concerning criticality safety, storage, and shipping of this type of material

Deferred tax analysis and impact on firm's economic efficiency ratios

Directory of Open Access Journals (Sweden)

Hana Bohušová

2005-01-01

Full Text Available Category of deferred income tax is a complex topic including the whole accounting system and the income tax. Calculation method can be time-consuming and demanding a high quality system of analytical evidence and a system of valuation and demanding the high level of accountants' knowledge. The aim in the theoretical level was to analyze process of calculation and recording of deferred tax. Importance of recording of deferred tax and the impact on financial analysis ratios was analyzed. Fourteen business entities were examined. Deferred tax recording is a legal way to reduce retained earnings a to protect of its careless alocation.

Calculation of ex-core detector responses

Energy Technology Data Exchange (ETDEWEB)

Wouters, R. de; Haedens, M. [Tractebel Engineering, Brussels (Belgium); Baenst, H. de [Electrabel, Brussels (Belgium)

2005-07-01

The purpose of this work carried out by Tractebel Engineering, is to develop and validate a method for predicting the ex-core detector responses in the NPPs operated by Electrabel. Practical applications are: prediction of ex-core calibration coefficients for startup power ascension, replacement of xenon transients by theoretical predictions, and analysis of a Rod Drop Accident. The neutron diffusion program PANTHER calculates node-integrated fission sources which are combined with nodal importance representing the contribution of a neutron born in that node to the ex-core response. These importance are computed with the Monte Carlo program MCBEND in adjoint mode, with a model of the whole core at full power. Other core conditions are treated using sensitivities of the ex-core responses to water densities, computed with forward Monte Carlo. The Scaling Factors (SF), or ratios of the measured currents to the calculated response, have been established on a total of 550 in-core flux maps taken in four NPPs. The method has been applied to 15 startup transients, using the average SF obtained from previous cycles, and to 28 xenon transients, using the SF obtained from the in-core map immediately preceding the transient. The values of power (P) and axial offset (AOi) reconstructed with the theoretical calibration agree well with the measured values. The ex-core responses calculated during a rod drop transient have been successfully compared with available measurements, and with theoretical data obtained by alternative methods. In conclusion, the method is adequate for the practical applications previously listed. (authors)

Electron-capture ratios in radio-active decay

International Nuclear Information System (INIS)

Pelt, J. van.

1978-01-01

A review of the theory of electron capture is given and expressions for the electron-capture ratios derived. Attention is paid to the calculations of exchange and overlap correction factors. The theoretical results are then compared with experimental values on the basis of two recently published compilations. The experimental set-up used in this investigation is described and the analysis of the scintillation spectra discussed. Measurements on 131 Ba, 106 Agsup(m) and 196 Au are described and values derived for the exchange and overlap corrections and for the atomic electron-capture transition energy Qsub(EC). (Auth.)

Model-based calculations of off-axis ratio of conic beams for a dedicated 6 MV radiosurgery unit

Energy Technology Data Exchange (ETDEWEB)

Yang, J. N.; Ding, X.; Du, W.; Pino, R. [Department of Radiation Physics, University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States); Department of Radiation Oncology, Methodist Hospital, Houston, Texas 77030 (United States)

2010-10-15

Purpose: Because the small-radius photon beams shaped by cones in stereotactic radiosurgery (SRS) lack lateral electronic equilibrium and a detector's finite cross section, direct experimental measurement of dosimetric data for these beams can be subject to large uncertainties. As the dose calculation accuracy of a treatment planning system largely depends on how well the dosimetric data are measured during the machine's commissioning, there is a critical need for an independent method to validate measured results. Therefore, the authors studied the model-based calculation as an approach to validate measured off-axis ratios (OARs). Methods: The authors previously used a two-component analytical model to calculate central axis dose and associated dosimetric data (e.g., scatter factors and tissue-maximum ratio) in a water phantom and found excellent agreement between the calculated and the measured central axis doses for small 6 MV SRS conic beams. The model was based on that of Nizin and Mooij [''An approximation of central-axis absorbed dose in narrow photon beams,'' Med. Phys. 24, 1775-1780 (1997)] but was extended to account for apparent attenuation, spectral differences between broad and narrow beams, and the need for stricter scatter dose calculations for clinical beams. In this study, the authors applied Clarkson integration to this model to calculate OARs for conic beams. OARs were calculated for selected cones with radii from 0.2 to 1.0 cm. To allow comparisons, the authors also directly measured OARs using stereotactic diode (SFD), microchamber, and film dosimetry techniques. The calculated results were machine-specific and independent of direct measurement data for these beams. Results: For these conic beams, the calculated OARs were in excellent agreement with the data measured using an SFD. The discrepancies in radii and in 80%-20% penumbra were within 0.01 cm, respectively. Using SFD-measured OARs as the reference data, the

A theoretical study of perovskite CsXCl3 (X=Pb, Cd) within first principles calculations

Energy Technology Data Exchange (ETDEWEB)

Ilyas, Bahaa M., E-mail: bahaastring@gmail.com [Department of Physics, University Of Dohuk (Iraq); Elias, Badal H. [Laboratory of Theoretical Physics, Department of Physics, Faculty of Sciences, University of Dohuk (Iraq)

2017-04-01

The structural, elastic, electronic, optical acoustic and thermodynamic properties of the cubic perovskite CsPbCl{sub 3} and CsCdCl{sub 3} unit cell, were studied using an ultra-soft pseudopotential plane wave, the Trouiller-Martins-Functional was utilized to perform these calculations. The study was implemented within both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). the Generalized Gradient Approximation (GGA) scheme proposed by van Leeuwen-Baerends which is the same as the Perdew-Wang 92 functional have been carried out to preform our calculations. As for the Local Density Approximation (LDA) the Teter-Pade parametrization (4/93) was implemented which is the same as Perdew-Wang that in its turn reproduces the Ceperley-Alder-Functional. The computed GGA/LDA-lattice parameter for both CsCdCl{sub 3} and CsPbCl{sub 3} is in an exquisite agreement with the experimental and theoretical results. The energy band structure shows that CsCdCl{sub 3} is Γ–R indirect band gap insulator, while CsPbCl{sub 3} is an insulator with a direct band gap Γ–Γ separating the valence bands from the conduction bands, which shows metallic nature after pressure 30 GPa. A hybridization exists between Pb-p states and Cl-p states for CsPbCl{sub 3}, and Cd-p states and Cs-p states for the CsCdCl{sub 3} in the valence bonding region. Optimization of both cell shape (geometry) volume were investigated as pressure of 0–20 GPa and 0–40 GPa for the CsCdCl{sub 3} and CsPbCl{sub 3} respectively. The Pressure dependence of cubic perovskite elastic constants, Young modulus, bulk and shear moduli, Lame’s constants, elastic anisotropy factor, elastic wave velocities, phonon dispersion, Debye temperature and the density of states of CsXCl{sub 3} (X=Pb, Cd) were theoretically calculated and compared with the other available theoretical results. The above elastic constants reveal the fact that both compounds are stable and show nature of ductility. For

A theoretical and practical clarification on the calculation of reflection loss for microwave absorbing materials

Science.gov (United States)

Liu, Ying; Zhao, Kun; Drew, Michael G. B.; Liu, Yue

2018-01-01

Reflection loss is usually calculated and reported as a function of the thickness of microwave absorption material. However, misleading results are often obtained since the principles imbedded in the popular methods contradict the fundamental facts that electromagnetic waves cannot be reflected in a uniform material except when there is an interface and that there are important differences between the concepts of characteristic impedance and input impedance. In this paper, these inconsistencies have been analyzed theoretically and corrections provided. The problems with the calculations indicate a gap between the background knowledge of material scientists and microwave engineers and for that reason a concise review of transmission line theory is provided along with the mathematical background needed for a deeper understanding of the theory of reflection loss. The expressions of gradient, divergence, Laplacian, and curl operators in a general orthogonal coordinate system have been presented including the concept of reciprocal vectors. Gauss's and Stokes's theorems have been related to Green's theorem in a novel way.

Power and Sample Size Calculations for Logistic Regression Tests for Differential Item Functioning

Science.gov (United States)

Li, Zhushan

2014-01-01

Logistic regression is a popular method for detecting uniform and nonuniform differential item functioning (DIF) effects. Theoretical formulas for the power and sample size calculations are derived for likelihood ratio tests and Wald tests based on the asymptotic distribution of the maximum likelihood estimators for the logistic regression model.…

Sandia Strehl Calculator Version 1.0

Energy Technology Data Exchange (ETDEWEB)

2017-12-05

The Sandia Strehl Calculator is designed to calculate the Gibson and Lanni point spread function (PSF), Strehl ratio, and ensquared energy, allowing non-design immersion, coverslip, and sample layers. It also uses Abbe number calculations to determine the refractive index at specific wavelengths when given the refractive index at a different wavelength and the dispersion. The primary application of Sandia Strehl Calculator is to determine the theoretical impacts of using an optical microscope beyond its normal design parameters. Examples of non-design microscope usage include: a) using coverslips of non-design material b) coverslips of different thicknesses c) imaging deep into an aqueous sample with an immersion objective d) imaging a sample at 37 degrees. All of these changes can affect the imaging quality, sometimes profoundly, but are at the same time non-design conditions employed not infrequently. Rather than having to experimentally determine whether the changes will result in unacceptable image quality, Sandia Strehl Calculator uses existing optical theory to determine the approximate effect of the change, saving the need to perform experiments.

Determination of curie content and {sup 134/137}cesium ratios by gamma spectroscopy of high burnup plutonium-aluminum fuel assemblies

Energy Technology Data Exchange (ETDEWEB)

Haggard, D.L.; Tanner, J.E.

1997-06-01

Nondestructive assay (NDA) gamma spectroscopy techniques were used to measure {sup 134/137}Cs ratios on nine PuAl Mark 42 fuel assemblies. The purpose of the ratio measurement was to confirm theoretical burnup calculations. {sup 134/137}Cs ratios were determined from the measured activity based on corrected net peak area counts for the 605 keV peak from {sup 134}Cs and the 662 keV peak from {sup 137}Cs/{sup 137m}Ba. Assembly No. 2 {sup 134/137}Cs ratio measured on 4-15-92 was 0.19. The measured {sup 134/137}Cs ratio was decay corrected to be 2.11 on 8-1-84 based on the half lives of {sup 134}Cs and {sup 137}Cs. The measured {sup 134/137}Cs ratio range was 1.90--2.14 for all nine assemblies. These measured values compare to a theoretical ratio of 1.7 on 8-1-84 determined by burnup calculations. Total cesium curie content was also requested and determined using the NDA direct measurements. Gamma spectral data were measured on the nine sectioned Mark 42 fuel assemblies. Measured cesium curie content, decay corrected to 8-1-84, ranged from 18170--24480 curies of {sup 134}Cs and 8620--11646 curies of {sup 137}Cs. Theoretical cesium curie content of 8-1-84 was 15200 curies {sup 134}Cs and 8973 curies {sup 137}Cs. Direct assay cesium ratio is 12% to 26% higher than the predicted ratio of 1.7. The measured {sup 134}Cs data indicate between 20%--61% more activity than that predicted by the burnup code, whereas the measured {sup 137}Cs activity is between 4% less to 30% more than the predicted activity. This information may be used to address issues concerning criticality safety, storage, and shipping of this type of material.

Effects of substrate to inoculum ratio on the biochemical methane potential of piggery slaughterhouse wastes.

Science.gov (United States)

Yoon, Young-Man; Kim, Seung-Hwan; Shin, Kook-Sik; Kim, Chang-Hyun

2014-04-01

The aim of this study was to assess the effect of substrate to inoculum ratio (S/I ratio) on the biochemical methane potential (BMP) and anaerobic biodegradability (Ddeg) of different piggery slaughterhouse wastes, such as piggery blood, intestine residue, and digestive tract content. These wastes were sampled from a piggery slaughterhouse located in Kimje, South Korea. Cumulative methane production curves for the wastes were obtained from the anaerobic batch fermentation having different S/I ratios of 0.1, 0.5, 1.0, and 1.5. BMP and anaerobic biodegradabilities (Ddeg) of the wastes were calculated from cumulative methane production data for the tested conditions. At the lowest S/I ration of 0.1, BMPs of piggery blood, intestine residue, and digestive tract content were determined to be 0.799, 0.848, and 1.076 Nm(3) kg(-1)-VSadded, respectively, which were above the theoretical methane potentials of 0.539, 0.644, and 0.517 Nm(3) kg(-1)-VSadded for blood, intestine residue, and digestive tract content, respectively. However, BMPs obtained from the higher S/I ratios of 0.5, 1.0, and 1.5 were within the theoretical range for all three types of waste and were not significantly different for the different S/I ratios tested. Anaerobic biodegradabilities calculated from BMP data showed a similar tendency. These results imply that, for BMP assay in an anaerobic reactor, the S/I ratio of anaerobic reactor should be above 0.1 and the inoculum should be sufficiently stabilized to avoid further degradation during the assay.

Effects of Substrate to Inoculum Ratio on the Biochemical Methane Potential of Piggery Slaughterhouse Wastes

Directory of Open Access Journals (Sweden)

Young-Man Yoon

2014-04-01

Full Text Available The aim of this study was to assess the effect of substrate to inoculum ratio (S/I ratio on the biochemical methane potential (BMP and anaerobic biodegradability (Ddeg of different piggery slaughterhouse wastes, such as piggery blood, intestine residue, and digestive tract content. These wastes were sampled from a piggery slaughterhouse located in Kimje, South Korea. Cumulative methane production curves for the wastes were obtained from the anaerobic batch fermentation having different S/I ratios of 0.1, 0.5, 1.0, and 1.5. BMP and anaerobic biodegradabilities (Ddeg of the wastes were calculated from cumulative methane production data for the tested conditions. At the lowest S/I ration of 0.1, BMPs of piggery blood, intestine residue, and digestive tract content were determined to be 0.799, 0.848, and 1.076 Nm3 kg−1-VSadded, respectively, which were above the theoretical methane potentials of 0.539, 0.644, and 0.517 Nm3 kg−1-VSadded for blood, intestine residue, and digestive tract content, respectively. However, BMPs obtained from the higher S/I ratios of 0.5, 1.0, and 1.5 were within the theoretical range for all three types of waste and were not significantly different for the different S/I ratios tested. Anaerobic biodegradabilities calculated from BMP data showed a similar tendency. These results imply that, for BMP assay in an anaerobic reactor, the S/I ratio of anaerobic reactor should be above 0.1 and the inoculum should be sufficiently stabilized to avoid further degradation during the assay.

Theoretical statistics of zero-age cataclysmic variables

International Nuclear Information System (INIS)

Politano, M.J.

1988-01-01

The distribution of the white dwarf masses, the distribution of the mass ratios and the distribution of the orbital periods in cataclysmic variables which are forming at the present time are calculated. These systems are referred to as zero-age cataclysmic variables. The results show that 60% of the systems being formed contain helium white dwarfs and 40% contain carbon-oxygen white dwarfs. The mean dwarf mass in those systems containing helium white dwarfs is 0.34. The mean white dwarf mass in those systems containing carbon-oxygen white dwarfs is 0.75. The orbital period distribution identifies four main classes of zero-age cataclysmic variables: (1) short-period systems containing helium white dwarfs, (2) systems containing carbon-oxygen white dwarfs whose secondaries are convectively stable against rapid mass transfer to the white dwarf, (3) systems containing carbon-oxygen white dwarfs whose secondaries are radiatively stable against rapid mass transfer to the white dwarf and (4) long period systems with evolved secondaries. The white dwarf mass distribution in zero-age cataclysmic variables has direct application to the calculation of the frequency of outburst in classical novae as a function of the mass of the white dwarf. The method developed in this thesis to calculate the distributions of the orbital parameters in zero-age cataclysmic variables can be used to calculate theoretical statistics of any class of binary systems. This method provides a theoretical framework from which to investigate the statistical properties and the evolution of the orbital parameters of binary systems

Measurements of K shell absorption jump factors and jump ratios using EDXRF technique

Science.gov (United States)

Kacal, Mustafa Recep; Han, İbrahim; Akman, Ferdi

2015-04-01

In the present work, the K-shell absorption jump factors and jump ratios for 30 elements between Ti ( Z = 22) and Er ( Z = 68) were measured by energy dispersive X-ray fluorescence (EDXRF) technique. The jump factors and jump ratios for these elements were determined by measuring the K shell fluorescence parameters such as the Kα X-ray production cross-sections, K shell fluorescence yields, Kβ-to- Kα X-rays intensity ratios, total atomic absorption cross sections and mass attenuation coefficients. The measurements were performed using an Am-241 radioactive point source and a Si (Li) detector in direct excitation and transmission experimental geometry. The results for jump factors and jump ratios were compared with theoretically calculated and the ones available in the literature.

Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand. Theoretical calculations

International Nuclear Information System (INIS)

Takayama, T.; Sekine, T.; Kudo, H.

2003-01-01

Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex. (author)

Mathematical model and computer programme for theoretical calculation of calibration curves of neutron soil moisture probes with highly effective counters

International Nuclear Information System (INIS)

Kolev, N.A.

1981-07-01

A mathematical model based on the three group theory for theoretical calculation by means of computer of the calibration curves of neutron soil moisture probes with highly effective counters, is described. Methods for experimental correction of the mathematical model are discussed and proposed. The computer programme described allows the calibration of neutron probes with high or low effective counters, and central or end geometry, with or without linearizing of the calibration curve. The use of two calculation variants and printing of output data gives the possibility not only for calibration, but also for other researches. The separate data inputs for soil and probe temperature allow the temperature influence analysis. The computer programme and calculation examples are given. (author)

Evaluation of group theoretical characteristics using the symbolic manipulation language MAPLE

International Nuclear Information System (INIS)

Taneri, U.; Paldus, J.

1994-01-01

Relying on theoretical developments exploiting quasispin and the pseudo-orthogonal group in the Hubbard model of cyclic polyenes, the general expressions for generating polynomials, providing the dimensional information for relevant irreducible representations, were derived. These generating polynomials result from 1-dimensional formulas through rather tedious algebraic manipulations involving ratios of polynomials with fractional powers. It is shown that these expressions may be efficiently handled using the symbolic manipulation language MAPLE and the dimensional information for an arbitrary spin, isospin, and quasimomentum obtained. Exploitation of symbolic computation for other group theoretical problems that are relevant in quantum chemical calculations and their relationship with Guassian polynomial based combinatorial approaches is also briefly addressed and various possible applications outlined

A theoretical and practical clarification on the calculation of reflection loss for microwave absorbing materials

Directory of Open Access Journals (Sweden)

Ying Liu

2018-01-01

Full Text Available Reflection loss is usually calculated and reported as a function of the thickness of microwave absorption material. However, misleading results are often obtained since the principles imbedded in the popular methods contradict the fundamental facts that electromagnetic waves cannot be reflected in a uniform material except when there is an interface and that there are important differences between the concepts of characteristic impedance and input impedance. In this paper, these inconsistencies have been analyzed theoretically and corrections provided. The problems with the calculations indicate a gap between the background knowledge of material scientists and microwave engineers and for that reason a concise review of transmission line theory is provided along with the mathematical background needed for a deeper understanding of the theory of reflection loss. The expressions of gradient, divergence, Laplacian, and curl operators in a general orthogonal coordinate system have been presented including the concept of reciprocal vectors. Gauss’s and Stokes’s theorems have been related to Green’s theorem in a novel way.

Effect of Collector Aspect Ratio on the Thermal Performance of Wavy Finned Absorber Solar Air Heater

OpenAIRE

Abhishek Priyam; Prabha Chand

2016-01-01

A theoretical investigation on the effect of collector aspect ratio on the thermal performance of wavy finned absorber solar air heaters has been performed. For the constant collector area, the various performance parameters have been calculated for plane and wavy finned solar air heaters. It has been found that the performance of wavy finned solar air heater improved with the increase in the collector aspect ratio. The performance of wavy finned solar air heater has been found 30 percent hig...

Theoretical calculations of primary particle condensation for cadmium and caesium iodide vapours

Energy Technology Data Exchange (ETDEWEB)

Buckle, E.R. [Division of Metallurgy, School of Materials, The University, Mappin Street, Sheffield S1 3JD (United Kingdom); Bowsher, B.R. [Chemistry Division, Atomic Energy Establishment, Winfrith, Dorchester, Dorset (United Kingdom)

1988-10-15

A theoretical approach to modelling aerosol nucleation from the vapour phase has been developed by Buckle. In this theory, the condensing vapour species are assumed to be transported from an evaporating source across a one-dimensional stagnant boundary layer into an unreactive vapour-free atmosphere. A slip-flow model for interfacial energy and mass flow is combined with this stagnant boundary layer model to yield a set of parameters that uniquely characterise the evaporative flow process (i.e. pressure, source and sink temperatures, sink concentration, and the flux density of heat or mass from the source). To obtain the initial conditions for nucleation the vapour saturation ratio p/p deg is plotted against temperature and compared with the minimum saturation ratio defined by homogeneous nucleation theory. The co-education be represented by a nucleation threshold (or F) diagram. The mass and energy equations of the flow are solved by introducing the Becker-Doering formula for the nucleation rate, and the Stefan diffusion model for particle growth. This gives the rise and fall of supersaturation and the evolution of the particle size distribution along the flow coordinate. In the present studies, the applicability of the model has been tested by considering the condensation of caesium iodide and cadmium vapours under a wide variety of pre-mixed flow conditions of interest to PWR severe accident studies. The model has been used to predict the onset of nucleation and the particle size distribution for single vapour species. Preliminary studies have demonstrated that conditions exist whereby both heterogeneous and homogeneous nucleation can occur simultaneously. This process could account for experimental observations of chemically-different aerosols being formed under severe reactor accident conditions. (author)

Effective Giromagnetic Ratios in Artifical Nuclear Magnetization Pumping of the Noble Gases Mix

Directory of Open Access Journals (Sweden)

Popov E.N.

2015-01-01

Full Text Available Dynamic of the nuclear magnetization of the two noble gases mix was studied in this research. Nuclear magnetization pumped along the induction of external magnetic field. Vector of nuclear magnetization is given a tilt by the week rotational magnetic field, which makes NMR for noble gases. Interaction between the nuclear magnetic moments of the different noble gases adducted to shifts at the frequency of nuclear moments precession in external magnetic field. Effective gyromagnetic ratios of the nuclear of noble gases is defined and it different from the tabulated value. There is theoretical calculation of effective gyromagnetic ratios in this research.

Kind of approximate theoretical calculating formula of heat-exchange area for the vertical U-bend tube natural-circuit steam generator

International Nuclear Information System (INIS)

Luo Mingkun; Wang Fei; Huang Wei; Zhang Wenqi; Zhao Shan; Lu Lianghong

2001-01-01

A kind of approximate theoretical calculating formula of the vertical U-bend tube natural-circuit steam generator is deduced by using an approximate method, the results of this formula is compared with the heat exchanging areas of the real vertical U-bend tube natural-circuit steam generators, the absolute errors of them are below 8%

A theoretical reappraisal of branching ratios and CP asymmetries in the decays B → (Xd, Xs)l+l- and determination of the CKM parameters

International Nuclear Information System (INIS)

Ali, A.; Hiller, G.

1998-01-01

A theoretical reappraisal of the branching ratios and CP asymmetries for the decays B → X q l +l-, with q equal to d,s, taking into account current theoretical uncertainties in the description of the inclusive decay amplitudes from the long-distance contributions, an improved treatment of the renormalization scale dependence, and other parametric dependencies. The dependence of (ΔΒ d ) and ΔR on the CKM parameters is worked out and the resulting constraints on the unitary triangle from an eventual measurement of ΔR are illustrated

Gibbs energies of protonation and complexation of platinum and vanadate metal ions with naringenin and phenolic acids: Theoretical calculations associated with experimental values

International Nuclear Information System (INIS)

Fazary, Ahmed E.; Alshihri, Ayed S.; Alfaifi, Mohammad Y.; Saleh, Kamel A.; Elbehairi, Serag Eldin I.; Fawy, Khaled F.; Abd-Rabboh, Hisham S.M.

2016-01-01

Highlights: • The experimental thermodynamic equilibrium and stability constants of vanadium and platinum complexes involving naringin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined. • The theoretical calculations of the free energy changes associated with the ligand protonation, and metal ion–ligand complex formation equilibria using density function theory calculations, providing a complete picture of the microscopic equilibria of the studied complex systems. - Abstract: The Experimental thermodynamic equilibrium (pK_a values) and stability (log β) constants of vanadium and platinum binary and mixed ligand complexes involving naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined at 310.15 K in 0.16 mol·dm"−"3 KCl aqueous solutions using pH-potentiometric technique and by means of two estimation models (HYPERQUAD 2008 and Bjerrum–Calvin). The theoretical calculations of overall protonation and stability constants of the metal complex species in solution were predicted as the free energy change associated with the ligand protonation, and metal ion–ligand complex formation equilibria (species solvation/de-solvation) using ab initio and density function theory (DFT) calculations. The usage of the experimental potentiometry technique and theoretical predictions provides a complete picture of the microscopic equilibria of the studied systems (vanadium/platinum–naringenin–phenolic acid). Specifically, this theoretically DFT predications would be useful to determine the most real protonation constants of the studied bioligands in which the binding sites changes due to the ligand protonation/deprotonation equilibria. Also, the complexing capacities of vanadium and platinum towards naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid in solutions were evaluated and discussed. From the

Effect of aspect ratio on the laminar-to-turbulent transition in rectangular channel

International Nuclear Information System (INIS)

Wang Chang; Gao Puzhen; Tan Sichao; Xu Chao

2012-01-01

Highlights: ► Effect of aspect ratio on the transition Reynolds number in rectangular channel is studied. ► Prediction correlation for transition Reynolds number is proposed. ► The initiation location of flow transition is studied. - Abstract: The critical Reynolds number of the laminar-to-turbulent transition in the rectangular channel is investigated based on the energy gradient method. The results show that the critical Reynolds number decreases with the increasing aspect ratio. However, the relative location of laminar breakdown does not migrate significantly with the variation of the aspect ratio. In addition, a theoretical correlation as a function of the aspect ratio is proposed to calculate the transition Reynolds number, and the predicted values are in good agreement with the experimental data obtained in the published literatures.

Comparison of measured and calculated 238U capture self-indication ratios from 4 to 10 keV

International Nuclear Information System (INIS)

Perez, R.B.; de Saussure, G.; Yang, J.T.; Munoz-Cobos, J.L.; Todd, J.H.

1983-01-01

From 4 keV to 149 keV the 238 U cross sections are represented in ENDF/B-V by unresolved-resonance parameters (URP). The purpose of this representation is to enable the calculation of resonance self-protection as a function of temperature and dilution. Since the URPs are not defined unambiguously by the cross-section data, it is important that the unresolved representation be tested with appropriate experiments, such as capture self-indication ratio (SIR) measurements. In this paper we compare 238 U capture SIR measurements in the 4- to 10-keV energy range with calculations done with ENDF/B-V and with recently published resolved resonance parameters

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl.

Science.gov (United States)

Wang, Li; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung

2005-01-30

The mechanisms of the SH (SD) radicals with Cl2 (R1), Br2 (R2), and BrCl (R3) are investigated theoretically, and the rate constants are calculated using a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the MP2/6-311G(d,p) and MPW1K/6-311G(d,p) levels. Higher-level energies are obtained at the approximate QCISD(T)/6-311++G(3df, 2pd) level using the MP2 geometries as well as by the multicoefficient correlation method based on QCISD (MC-QCISD) using the MPW1K geometries. Complexes with energies less than those of the reactants or products are located at the entrance or the exit channels of these reactions, which indicate that the reactions may proceed via an indirect mechanism. The enthalpies of formation for the species XSH/XSD (X = Cl and Br) are evaluated using hydrogenation working reactions method. By canonical variational transition-state theory (CVT), the rate constants of SH and SD radicals with Cl2, Br2, and BrCl are calculated over a wide temperature range of 200-2000 K at the a-QCISD(T)/6-311++G(3df, 2pd)//MP2/6-311G(d, p) level. Good agreement between the calculated and experimental rate constants is obtained in the measured temperature range. Our calculations show that for SH (SD) + BrCl reaction bromine abstraction (R3a or R3a') leading to the formation of BrSH (BrSD) + Cl in a barrierless process dominants the reaction with the branching ratios for channels 3a and 3a' of 99% at 298 K, which is quite different from the experimental result of k3a'/k3' = 54 +/- 10%. Negative activation energies are found at the higher level for the SH + Br2 and SH + BrCl (Br-abstraction) reactions; as a result, the rate constants show a slightly negative temperature dependence, which is consistent with the determination in the literature. The kinetic isotope effects for the three reactions are "inverse". The values of kH/kD are 0.88, 0.91, and 0.69 at room temperature, respectively, and they increase

Modal Damping Ratio and Optimal Elastic Moduli of Human Body Segments for Anthropometric Vibratory Model of Standing Subjects.

Science.gov (United States)

Gupta, Manoj; Gupta, T C

2017-10-01

The present study aims to accurately estimate inertial, physical, and dynamic parameters of human body vibratory model consistent with physical structure of the human body that also replicates its dynamic response. A 13 degree-of-freedom (DOF) lumped parameter model for standing person subjected to support excitation is established. Model parameters are determined from anthropometric measurements, uniform mass density, elastic modulus of individual body segments, and modal damping ratios. Elastic moduli of ellipsoidal body segments are initially estimated by comparing stiffness of spring elements, calculated from a detailed scheme, and values available in literature for same. These values are further optimized by minimizing difference between theoretically calculated platform-to-head transmissibility ratio (TR) and experimental measurements. Modal damping ratios are estimated from experimental transmissibility response using two dominant peaks in the frequency range of 0-25 Hz. From comparison between dynamic response determined form modal analysis and experimental results, a set of elastic moduli for different segments of human body and a novel scheme to determine modal damping ratios from TR plots, are established. Acceptable match between transmissibility values calculated from the vibratory model and experimental measurements for 50th percentile U.S. male, except at very low frequencies, establishes the human body model developed. Also, reasonable agreement obtained between theoretical response curve and experimental response envelop for average Indian male, affirms the technique used for constructing vibratory model of a standing person. Present work attempts to develop effective technique for constructing subject specific damped vibratory model based on its physical measurements.

Neutron capture cross section measurements and theoretical calculation for the {sup 186}W(n,γ){sup 187}W reaction

Energy Technology Data Exchange (ETDEWEB)

Al-abyad, Mogahed; Mohamed, Gehan Y. [Atomic Energy Authority, Cairo (Egypt). Experimental Nuclear Physics Dept.

2017-08-01

Neutron capture cross section (σ{sub 0}) and resonance integral (I{sub 0}) of the reaction {sup 186}W(n,γ){sup 187}W were measured experimentally using the research reactor (ETRR-2) and an Am-Be neutron source, also calculated using TALYS-1.6 code. The present results of σ{sub 0} are (39.08±2.6, 38.75±0.98 and 38.33 barn) and I{sub 0} are (418.5±74, 439.3±36 and 445.5 barn) by using the reactor, neutron source and TALYS-1.6, respectively. The present results are in acceptable agreement with most of the previous experimental and evaluated data as well as the theoretical calculations.

Calculations and measurements of the scintillator-to-water stopping power ratio of liquid scintillators for use in proton radiotherapy

International Nuclear Information System (INIS)

Scott Ingram, W.; Robertson, Daniel; Beddar, Sam

2015-01-01

Liquid scintillators are a promising detector for high-resolution three-dimensional proton therapy dosimetry. Because the scintillator comprises both the active volume of the detector and the phantom material, an ideal scintillator will exhibit water equivalence in its radiological properties. One of the most fundamental of these is the scintillator’s stopping power. The objective of this study was to compare calculations and measurements of scintillator-to-water stopping power ratios to evaluate the suitability of the liquid scintillators BC-531 and OptiPhase HiSafe 3 for proton dosimetry. We also measured the relative scintillation output of the two scintillators. Both calculations and measurements show that the linear stopping power of OptiPhase is significantly closer to water than that of BC-531. BC-531 has a somewhat higher scintillation output. OptiPhase can be mixed with water at high concentrations, which further improves its scintillator-to-water stopping power ratio. However, this causes the solution to become cloudy, which has a negative impact on the scintillation output and spatial resolution of the detector. OptiPhase is preferred over BC-531 for proton dosimetry because its density and scintillator-to-water stopping power ratio are more water equivalent

Log-Likelihood Ratio Calculation for Iterative Decoding on Rayleigh Fading Channels Using Padé Approximation

Directory of Open Access Journals (Sweden)

Gou Hosoya

2013-01-01

Full Text Available Approximate calculation of channel log-likelihood ratio (LLR for wireless channels using Padé approximation is presented. LLR is used as an input of iterative decoding for powerful error-correcting codes such as low-density parity-check (LDPC codes or turbo codes. Due to the lack of knowledge of the channel state information of a wireless fading channel, such as uncorrelated fiat Rayleigh fading channels, calculations of exact LLR for these channels are quite complicated for a practical implementation. The previous work, an LLR calculation using the Taylor approximation, quickly becomes inaccurate as the channel output leaves some derivative point. This becomes a big problem when higher order modulation scheme is employed. To overcome this problem, a new LLR approximation using Padé approximation, which expresses the original function by a rational form of two polynomials with the same total number of coefficients of the Taylor series and can accelerate the Taylor approximation, is devised. By applying the proposed approximation to the iterative decoding and the LDPC codes with some modulation schemes, we show the effectiveness of the proposed methods by simulation results and analysis based on the density evolution.

Theoretical calculations of the thermodynamic stability of ionic substitutions in hydroxyapatite under an aqueous solution environment

International Nuclear Information System (INIS)

Matsunaga, Katsuyuki; Murata, Hidenobu; Shitara, Kazuki

2010-01-01

Defect formation energies in materials generally depend on chemical potentials determined by a chemical equilibrium condition. In particular, an aqueous solution environment is important for biomaterials such as hydroxyapatite studied here. Therefore, a methodology to obtain ionic chemical potentials under chemical equilibrium between solid and aqueous solution was introduced, and was applied to substitutional divalent cations formed via ion exchange with Ca 2+ in hydroxyapatite. The calculated ranking of the stability of substitutional cations in HAp was in good agreement with the experimentally observed trend. The present theoretical approach would be useful to explore the thermodynamic stability of defects in materials subjected to an aqueous solution environment.

Theoretical Calculations of the Effect on Lattice Parameters of Emptying the Coolant Channels in a D{sub 2}O- Moderated and Cooled Natural Uranium Reactor

Energy Technology Data Exchange (ETDEWEB)

Weissglas, P [The Swedish State Power Board, Stockholm (Sweden)

1960-11-15

The purpose of the present study was to evaluate theoretically the effect of coolant boiling and subsequent void formation in a pressurized D{sub 2}O moderated and cooled reactor. The fuel rods were arranged in a cluster geometry and clad in Zr-2. The coolant was separated from the moderator by a Zr-2 shroud. In this geometry the following problems have been given special attention: l) calculation of the effective resonance integral, 2) thermal disadvantage factors, 3) fast fission effects, 4) leakage effects, 5) changes in epithermal absorption. No account has up to now been taken of the variation of these effects with position in the reactor and burnup. Some comparisons of the theoretical methods and measurements have been attempted. It is concluded that at the present time it is not possible to calculate the void coefficient with any accuracy but it may be possible to give an upper limit from theoretical consideration.

Isomeric cross section ratios in 55Mn(α, n)58m,gCo reaction

International Nuclear Information System (INIS)

Long Xianguan; He Fuqing; Peng Xiufen; Liu Mantian

1989-01-01

The isomeric cross section ratios in 55 Mn(α, n) 58m,g Co reaction are measured for incident alpha-particle energies ranging from 10.4 to 26.5 MeV by using activation method and stacked-foil technique. The measured values are compared with theoretical calculations performed by using Huizenga and Vandenbosch method and the values of spin cutoff factor are obtained for product nucleus 58 Co

Calculation of Beta Decay Half-Lives and Delayed Neutron Branching Ratio of Fission Fragments with Skyrme-QRPA

Directory of Open Access Journals (Sweden)

Minato Futoshi

2016-01-01

Full Text Available Nuclear β-decay and delayed neutron (DN emission is important for the r-process nucleosynthesis after the freeze-out, and stable and safe operation of nuclear reactors. Even though radioactive beam facilities have enabled us to measure β-decay and branching ratio of neutron-rich nuclei apart from the stability line in the nuclear chart, there are still a lot of nuclei which one cannot investigate experimentally. In particular, information on DN is rather scarce than that of T1/2. To predict T1/2 and the branching ratios of DN for next JENDL decay data, we have developed a method which comprises the quasiparticle-random-phase-approximation (QRPA and the Hauser-Feshbach statistical model (HFSM. In this work, we calculate fission fragments with T1/2 ≤ 50 sec. We obtain the rms deviation from experimental half-life of 3:71. Although the result is still worse than GT2 which has been adopted in JENDL decay data, DN spectra are newly calculated. We also discuss further subjects to be done in future for improving the present approach and making next generation of JENDL decay data.

Theoretical model for calculation of molecular stopping power

International Nuclear Information System (INIS)

Xu, Y.J.

1984-01-01

A modified local plasma model based on the work of Linhard-Winther, Bethe, Brown, and Walske is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H 2 and He gas was calculated for incident proton energy ranging from 100 KeV to 2.5 MeV. The stopping power of O 2 , N 2 , and water vapor was also calculated for incident proton energy ranging from 40 keV to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to departure from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed in the appendix. The calculation procedure presented hopefully can easily be extended to include the most useful organic systems such as the molecules composed of carbon, nitrogen, hydrogen and oxygen which are useful in radiation protection field

Theoretical White Dwarf Spectra on Demand: TheoSSA

Science.gov (United States)

Ringat, E.; Rauch, T.

2010-11-01

In the last decades, a lot of progress was made in spectral analysis. The quality (e.g. resolution, S/N ratio) of observed spectra has improved much and several model-atmosphere codes were developed. One of these is the ``Tübingen NLTE Model-Atmosphere Package'' (TMAP), that is a highly developed program for the calculation of model atmospheres of hot, compact objects. In the framework of the German Astrophysical Virtual Observatory (GAVO), theoretical spectral energy distributions (SEDs) can be downloaded via TheoSSA. In a pilot phase, TheoSSA is based on TMAP model atmospheres. We present the current state of this VO service.

Calculations of long-lived isomer production in neutron reactions

International Nuclear Information System (INIS)

Chadwick, M.B.; Young, P.G.

1992-01-01

We present theoretical calculations for the production of the long-lived isomers 93m Nb (1/2-, 16 yr), 121m Sn (11/2-, 55 yr), 166m Ho (7-, 1200 yr), 184m Re (8+, 165 d), 186m Re (8+, 2x10 5 yr), 178 Hf (16+, 31 yr), 179m Hf (25/2-, 25 d), and 192m Ir (9+, 241 yr), all of which pose potential radiation activation problems in nuclear fusion reactors if produced in 14-MeV neutron-induced reactions. We consider (n,2n), (n,n'), and (n,γ) production modes and compare our results both with experimental data (where available) and systematics. We also investigate the dependence of the isomeric cross section ratio on incident neutron energy for the isomers under consideration. The statistical Hauser-Feshbach plus preequilibrium code GNASH was used for the calculations. Where discrete state experimental information was lacking, rotational band members above the isomeric state, which can be justified theoretically but have not been experimentally resolved, were reconstructed. (author). 16 refs, 10 figs, 4 tabs

Assessment of theoretical and experimental results in the calculation of atmospheric dilution factors in the Atucha I nuclear power plant

International Nuclear Information System (INIS)

Quintana, E.E.; Tossi, M.H.; Telleria, D.M.

1990-01-01

Collective doses produced during the normal working of the Atucha I Nuclear Power Plant are calculated using annual atmospheric factors. This work studies the behaviour of the dilution factors in different periods of the year in order to fit the calculated dose model applying factors from seasonal, monthly or weekly periods. The Radiation Protection Group of the C.N.E.A. have carried out continuous environmental monitoring in the surroundings of the Atucha I Nuclear Power Plant. These studies include the measurement of air tritium concentration, radionuclide that is found principally as tritiated water vapour. This isotope, normally released by the nuclear power plant was used as a tracer to assess the atmospheric dilution factors. Factors were calculated by two methods: an experimental one, based on environmental measurements of the tritium concentration in the surroundings of the nuclear power plant and another one by applying a theoretical model based on information from the micrometeorological tower located in the mentioned place. To carry out the environmental monitoring, four monitoring stations in the surroundings of the power plant were chosen. Three of them are approximately one kilometer from the plant and the fourth is 7.5 km away, near the city of Lima. To condense and collect the atmospheric water vapour, an overcooling system was used. The measurement was performed by liquid scintillation counting, previous alkaline electrolytical enrichment of the samples. The theoretical model uses hourly values of direction and wind intensity, as well as the atmospheric dispersive properties. Values obtained during the period 1976 to 1988 allowed, applying statistical tests, to validate the theoretical model and to observe seasonal variation of the dilution factors throughout the same year and between different years. Finally, results and graphics are presented showing that the behaviour of the dilution factors in different periods of the year. It is recommended to

Experimental-theoretical approach to carbon monoxide density calculation at the incipient stage of the fire indoors

Science.gov (United States)

Puzach, S. V.; Suleykin, E. V.; Akperov, R. G.; Nguyen, T. D.

2017-11-01

A new experimental-theoretical approach to the toxic gases concentrations assessment in case of fire indoors is offered. The analytical formulas for calculation of CO average volume density are received. These formulas do not contain the geometrical sizes of the room and surfaces dimensions of combustible materials and, therefore, are valid under conditions of as a small-scale fire as a large-scale fire. A small-scale experimental installation for modeling fire thermal and gas dynamics in the closed or open thermodynamic system has been designed. The results of the experiments on determining dependencies of CO average volume density from average volume temperature and oxygen average volume density as well as dependencies of specific coefficients of CO emission and specific mass rates of the combustible material gasification from the time of tests during the burning of wood, transformer oil and PVC cables shield are presented. The results of numerical experiments on CO density calculation in small and large scale rooms using the proposed analytical solutions, integral, zone and field models for calculation of fire thermal and gas dynamics are presented. The comparison with the experimental data obtained by the authors and given in the literature has been performed. It is shown that CO density calculation in the full-scale room at the incipient stage of the fire can be carried out taking into account only the experimental dependences of CO from temperature or O2 density, that have been obtained from small-scale experiments. Therefore the solution of the equation of carbon monoxide mass conservation law is not necessary.

Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

Directory of Open Access Journals (Sweden)

Bidai K.

2017-06-01

Full Text Available First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE that are based on the optimization of total energy. The elastic constants, Young’s and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

Theoretical calculation of saturated absorption for multilevel atoms

International Nuclear Information System (INIS)

O'Kane, T.J.; Scholten, R.E.; Farrell, P.M.

1998-01-01

We present the first theoretical saturated absorption spectra for general multi-level atoms, using a model based on extensions of the optical Bloch equations, and using Monte Carlo averaging of the absorption of individual atoms with random trajectories through a standing wave. We are for the first time able to accurately predict the merging of hyperfine and cross-over resonances due to intensity dependent phenomena such as power broadening. Results for 20-level sodium and 24-level rubidium models are presented and compared to experiment, demonstrating excellent agreement

Assessment of the Nucleus-to-Cytoplasmic Ratio in MCF-7 Cells Using Ultra-high Frequency Ultrasound and Photoacoustics

Science.gov (United States)

Moore, M. J.; Strohm, E. M.; Kolios, M. C.

2016-12-01

The nucleus-to-cytoplasmic (N:C) ratio of a cell is often used when assessing histology for the presence of malignant disease. In this proof of concept study, we present a new, non-optical method for determination of the N:C ratio using ultra-high Frequency ultrasound (US) and photoacoustics (PA). When using transducers in the 100 MHz-500 MHz range, backscattered US pulses and emitted PA waves are encoded with information pertaining to the dimension and morphology of micron-sized objects. If biological cells are interrogated, the diameter of the scattering or absorbing structure can be assessed by fitting the power spectra of the measured US or PA signals to theoretical models for US backscatter and PA emission from a fluid sphere. In this study, the cell and nucleus diameters of 9 MCF-7 breast cancer cells were determined using a new simplified model that calculates the theoretical values of the location of the power spectra minima for both US and PA signals. These diameters were then used to calculate the N:C ratio of the measured cells. The average cell diameter determined by US pulses from a transducer with a central frequency of 375 MHz was found to be 15.5 μ m± 1.8 μ m. The PA waves emitted by the cell nuclei were used to determine an average nuclear diameter of 12.0 μ m± 1.3 μ m. The N:C ratio for these cells was calculated to be 1.9± 1.0, which agrees well with previously reported N:C values for this cell type.

Evaluation of covariance in theoretical calculation of nuclear data

International Nuclear Information System (INIS)

Kikuchi, Yasuyuki

1981-01-01

Covariances of the cross sections are discussed on the statistical model calculations. Two categories of covariance are discussed: One is caused by the model approximation and the other by the errors in the model parameters. As an example, the covariances are calculated for 100 Ru. (author)

Improvement in decay ratio calculation in LAPUR5 methodology for BWR instability

International Nuclear Information System (INIS)

Li Hsuannien; Yang Tzungshiue; Shih Chunkuan; Wang Jongrong; Lin Haotzu

2009-01-01

LAPUR5, based on frequency domain approach, is a computer code that analyzes the core stability and calculates decay ratios (DRs) of boiling water nuclear reactors. In current methodology, one set of parameters (three friction multipliers and one density reactivity coefficient multiplier) is chosen for LAPUR5 input files, LAPURX and LAPURW. The calculation stops and DR for this particular set of parameters is obtained when the convergence criteria (pressure, mass flow rate) are first met. However, there are other sets of parameters which could also meet the same convergence criteria without being identified. In order to cover these ranges of parameters, we developed an improved procedure to calculate DR in LAPUR5. First, we define the ranges and increments of those dominant input parameters in the input files for DR loop search. After LAPUR5 program execution, we can obtain all DRs for every set of parameters which satisfy the converge criteria in one single operation. The part for loop search procedure covers those steps in preparing LAPURX and LAPURW input files. As a demonstration, we looked into the reload design of Kuosheng Unit 2 Cycle 22. We found that the global DR has a maximum at exposure of 9070 MWd/t and the regional DR has a maximum at exposure of 5770 MWd/t. It should be noted that the regional DR turns out to be larger than the global ones for exposures less than 5770 MWd/t. Furthermore, we see that either global or regional DR by the loop search method is greater than the corresponding values from our previous approach. It is concluded that the loop search method can reduce human error and save human labor as compared with the previous version of LAPUR5 methodology. Now the maximum DR can be effectively obtained for a given plant operating conditions and a more precise stability boundary, with less uncertainty, can be plotted on plant power/flow map. (author)

VVER-1000 dominance ratio

International Nuclear Information System (INIS)

Gorodkov, S.

2009-01-01

Dominance ratio, or more precisely, its closeness to unity, is important characteristic of large reactor. It allows evaluate beforehand the number of source iterations required in deterministic calculations of power spatial distribution. Or the minimal number of histories to be modeled for achievement of statistical error level desired in large core Monte Carlo calculations. In this work relatively simple approach for dominance ratio evaluation is proposed. It essentially uses core symmetry. Dependence of dominance ratio on neutron flux spatial distribution is demonstrated. (author)

WWER-1000 dominance ratio

International Nuclear Information System (INIS)

Gorodkov, S.S.

2009-01-01

Dominance ratio, or more precisely, its closeness to unity, is important characteristic of large reactor. It allows evaluate beforehand the number of source iterations required in deterministic calculations of power spatial distribution. Or the minimal number of histories to be modeled for achievement of statistical error level desired in large core Monte Carlo calculations. In this work relatively simple approach for dominance ratio evaluation is proposed. It essentially uses core symmetry. Dependence of dominance ratio on neutron flux spatial distribution is demonstrated. (Authors)

The ratio of ICRP103 to ICRP60 calculated effective doses from CT: Monte Carlo calculations with the ADELAIDE voxel paediatric model and comparisons with published values

International Nuclear Information System (INIS)

Caon, Martin

2013-01-01

The ADELAIDE voxel model of paediatric anatomy was used with the EGSnrc Monte Carlo code to compare effective dose from computed tomography (CT) calculated with both the ICRP103 and ICRP60 definitions which are different in their tissue weighting factors and in the included tissues. The new tissue weighting factors resulted in a lower effective dose for pelvis CT (than if calculated using ICRP60 tissue weighting factors), by 6.5 % but higher effective doses for all other examinations. ICRP103 calculated effective dose for CT abdomen + pelvis was higher by 4.6 %, for CT abdomen (by 9.5 %), for CT chest + abdomen + pelvis (by 6 %), for CT chest + abdomen (by 9.6 %), for CT chest (by 10.1 %) and for cardiac CT (by 11.5 %). These values, along with published values of effective dose from CT that were calculated for both sets of tissue weighting factors were used to determine single values for the ratio ICRP103:ICRP60 calculated effective doses from CT, for seven CT examinations. The following values for ICRP103:ICRP60 are suggested for use to convert ICRP60 calculated effective dose to ICRP103 calculated effective dose for the following CT examinations: Pelvis CT, 0.75; for abdomen CT, abdomen + pelvis CT, chest + abdomen + pelvis CT, 1.00; for chest + abdomen CT, and for chest CT. 1.15; for cardiac CT 1.25.

Thermally induced diffraction losses for a Gaussian pump beam and optimization of the mode-to-pump ratio in an end-pumped Nd:GdVO4 laser

International Nuclear Information System (INIS)

Wang, Y T; Li, W J; Pan, L L; Yu, J T; Zhang, R H

2013-01-01

The analytical model of thermally induced diffraction losses for a Gaussian pump beam are derived as functions of the mode-to-pump ratio and pump power in end-pumped Nd-doped lasers considering the energy transfer upconversion effects. The mode-to-pump ratio is optimized based on it. The results show that the optimum mode-to-pump ratio with the thermally induced diffraction losses is less than 0.65, and it is less than the results in which the thermally induced diffraction losses are neglected. The theoretical model is applied to a diode-end-pumped Nd:GdVO 4 laser operating at 1342 nm, and the theoretical calculations are in good agreement with the experimental results. (paper)

Measurement of L3 subshell absorption jump ratios and jump factors for high Z elements using EDXRF technique

International Nuclear Information System (INIS)

Kaçal, M.R.

2014-01-01

Energy dispersive X-ray fluorescence technique (EDXRF) has been employed for measuring L 3 -subshell absorption jump ratios, r L 3 and jump factors, J L 3 for high Z elements. Jump factors and jump ratios for these elements have been determined by measuring L 3 subshell fluorescence parameters such as L 3 subshell X-ray production cross section σ L 3 , L 3 subshell fluorescence yield, ω L 3 , total L 3 subshell and higher subshells photoionization cross section σ L T . Measurements were performed using a Cd-109 radioactive point source and an Si(Li) detector in direct excitation experimental geometry. Measured values for jump factors and jump ratios have been compared with theoretically calculated and other experimental values. - Highlights: • This paper regards L 3 subshell absorption jump ratios and jump factors using the EDXRF method. • These parameters were measured using a new method. • This method is more useful than other methods which require much effort. • Results are in good agreement with theoretical and experimental values

Implications of Fast Reactor Transuranic Conversion Ratio

International Nuclear Information System (INIS)

Piet, Steven J.; Hoffman, Edward A.; Bays, Samuel E.

2010-01-01

Theoretically, the transuranic conversion ratio (CR), i.e. the transuranic production divided by transuranic destruction, in a fast reactor can range from near zero to about 1.9, which is the average neutron yield from Pu239 minus 1. In practice, the possible range will be somewhat less. We have studied the implications of transuranic conversion ratio of 0.0 to 1.7 using the fresh and discharge fuel compositions calculated elsewhere. The corresponding fissile breeding ratio ranges from 0.2 to 1.6. The cases below CR=1 ('burners') do not have blankets; the cases above CR=1 ('breeders') have breeding blankets. The burnup was allowed to float while holding the maximum fluence to the cladding constant. We graph the fuel burnup and composition change. As a function of transuranic conversion ratio, we calculate and graph the heat, gamma, and neutron emission of fresh fuel; whether the material is 'attractive' for direct weapon use using published criteria; the uranium utilization and rate of consumption of natural uranium; and the long-term radiotoxicity after fuel discharge. For context, other cases and analyses are included, primarily once-through light water reactor (LWR) uranium oxide fuel at 51 MWth-day/kg-iHM burnup (UOX-51). For CR 1, heat, gamma, and neutron emission decrease with recycling. The uranium utilization exceeds 1%, especially as all the transuranic elements are recycled. exceeds 1%, especially as all the transuranic elements are recycled. At the system equilibrium, heat and gamma vary by somewhat over an order of magnitude as a function of CR. Isotopes that dominate heat and gamma emission are scattered throughout the actinide chain, so the modest impact of CR is unsurprising. Neutron emitters are preferentially found among the higher actinides, so the neutron emission varies much stronger with CR, about three orders of magnitude.

Carbon isotope ratios in field Population II giant stars

International Nuclear Information System (INIS)

Sneden, C.; Pilachowski, C.A.; Vandenberg, D.A.; Kitt Peak National Observatory, Tucson, AZ; Victoria Univ., Canada)

1986-01-01

Carbon isotope ratios have been derived from high-resolution spectra of the CH G-band in 15 very metal-poor Population II giant stars and two similar dwarf stars. Many of the giants possess very low C-12/C-13 ratios, some approaching the CN cycle equilibrium value. The metal-poor dwarfs do not have detectable CH-13 features; thus the low carbon isotope ratios in the giants probably are due to their internal evolutions. These results strongly support the idea that at least part of the anomalously low C/N values in Population II giants arises from very efficient mixing of their envelopes into the CN cycle burning layers. Detailed calculations of the expected CNO surface abundances in Population II giants in different evolutionary states have been performed. These computations demonstrate that the observed carbon isotope ratios cannot be produced during the first dredge-up mixing phases in low-mass, low metal abundance stars. Numerical experiments show that theoretical and observational results can be brought into agreement with artificially induced extra mixing. An agent to provoke this additional mixing has not been identified with certainty yet, although internal stellar rotation is a promising candidate. 63 references

Theoretical calculation of the spectra, the EPR g-factors and the magnetic susceptibilities of Cu2+ ion in Cs2CuCl4

International Nuclear Information System (INIS)

Shuen Wei Li.

1991-08-01

The crystal-field and spin-orbit matrix for d 1 or d 9 configuration with D 2 symmetry has been derived. By diagonalizing the matrix, the energy level of C 2+ u in Cs 2 CuCl 4 and its eigenfunctions have been obtained with the aid of the approximate SCF d-orbit. Furthermore, by suing the eigenfunctions, the EPR g-factors and the magnetic susceptibilities at different temperatures have been calculated. The calculated results are in good agreement with the experimental findings. The calculation only needs two adjustable parameters and can give more theoretical results than those of previous work which introduced 11 adjustable parameters. (author). 16 refs, 3 tabs

Theoretical modeling of zircon's crystal morphology according to data of atomistic calculations

Science.gov (United States)

Gromalova, Natalia; Nikishaeva, Nadezhda; Eremin, Nikolay

2017-04-01

Zircon is an essential mineral that is used in the U-Pb dating. Moreover, zircon is highly resistant to radioactive exposure. It is of great interest in solving both fundamental and applied problems associated with the isolation of high-level radioactive waste. There is significant progress in forecasting of the most energetically favorable crystal structures at the present time. Unfortunately, the theoretical forecast of crystal morphology at high technological level is under-explored nowadays, though the estimation of crystal equilibrium habit is extremely important in studying the physical and chemical properties of new materials. For the first time, the thesis about relation of the equilibrium shape of a crystal with its crystal structure was put forward in the works by O.Brave. According to it, the idealized habit is determined in the simplest case by a correspondence with the reticular densities Rhkl of individual faces. This approach, along with all subsequent corrections, does not take into account the nature of atoms and the specific features of the chemical bond in crystals. The atomistic calculations of crystal surfaces are commonly performed using the energetic characteristics of faces, namely, the surface energy (Esurf), which is a measure of the thermodynamic stability of the crystal face. The stable crystal faces are characterized by small positive values of Esurf. As we know from our previous research (Gromalova et al.,2015) one of the constitutive factors affecting the value of the surface energy in calculations is a choice of potentials model. In this regard, we studied several sets of parameters of atomistic interatomic potentials optimized previously. As the first test model («Zircon 1») were used sets of interatomic potentials of interaction Zr-O, Si-O and O-O in the form of Buckingham potentials. To improve playback properties of zircon additionally used Morse potential for a couple of Zr-Si, as well as the three-particle angular harmonic

Theoretical calculation of shakeup intensities using Xa--SW wave functions

International Nuclear Information System (INIS)

Tse, J.S.; Loubriel, G.

1981-01-01

The ground and 1s core hole state molecular wave functions of CH 4 , NH 3 , H 2 O, and HF obtained from Xa--SW calculations using the touching spheres (TS) and overlapping spheres (OS) approximations are used to calculate the intensity of shakeup satellites observed in their ls core level photoelectron spectra. The sudden approximation was assumed in the calculation. In case of TS Xa--SW wave functions, the one electron overlap integral inside the intersphere was calculated via Green's theorem. For OS Xa--SW wave functions, the integration over the awkwardly shaped intersphere region was circumvented by distributing the intersphere charge into the atomic spheres according to the charge partition scheme suggested by Case and Karplus. Our results show that there are no significant differences between the shakeup energies calculated from the TS and OS approximations. However, shakeup intensities calculated from TS Xa--SW wave functions are more reliable and in better numerical agreement with experiment

Theoretical relation between halo current-plasma energy displacement/deformation in EAST

Science.gov (United States)

Khan, Shahab Ud-Din; Khan, Salah Ud-Din; Song, Yuntao; Dalong, Chen

2018-04-01

In this paper, theoretical model for calculating halo current has been developed. This work attained novelty as no theoretical calculations for halo current has been reported so far. This is the first time to use theoretical approach. The research started by calculating points for plasma energy in terms of poloidal and toroidal magnetic field orientations. While calculating these points, it was extended to calculate halo current and to developed theoretical model. Two cases were considered for analyzing the plasma energy when flows down/upward to the diverter. Poloidal as well as toroidal movement of plasma energy was investigated and mathematical formulations were designed as well. Two conducting points with respect to (R, Z) were calculated for halo current calculations and derivations. However, at first, halo current was established on the outer plate in clockwise direction. The maximum generation of halo current was estimated to be about 0.4 times of the plasma current. A Matlab program has been developed to calculate halo current and plasma energy calculation points. The main objective of the research was to establish theoretical relation with experimental results so as to precautionary evaluate the plasma behavior in any Tokamak.

Internal jugular vein: Peripheral vein adrenocorticotropic hormone ratio in patients with adrenocorticotropic hormone-dependent Cushing′s syndrome: Ratio calculated from one adrenocorticotropic hormone sample each from right and left internal jugular vein during corticotrophin releasing hormone stimulation test

Directory of Open Access Journals (Sweden)

Sachin Chittawar

2013-01-01

Full Text Available Background: Demonstration of central: Peripheral adrenocorticotropic hormone (ACTH gradient is important for diagnosis of Cushing′s disease. Aim: The aim was to assess the utility of internal jugular vein (IJV: Peripheral vein ACTH ratio for diagnosis of Cushing′s disease. Materials and Methods: Patients with ACTH-dependent Cushing′s syndrome (CS patients were the subjects for this study. One blood sample each was collected from right and left IJV following intravenous hCRH at 3 and 5 min, respectively. A simultaneous peripheral vein sample was also collected with each IJV sample for calculation of IJV: Peripheral vein ACTH ratio. IJV sample collection was done under ultrasound guidance. ACTH was assayed using electrochemiluminescence immunoassay (ECLIA. Results: Thirty-two patients participated in this study. The IJV: Peripheral vein ACTH ratio ranged from 1.07 to 6.99 ( n = 32. It was more than 1.6 in 23 patients. Cushing′s disease could be confirmed in 20 of the 23 cases with IJV: Peripheral vein ratio more than 1.6. Four patients with Cushing′s disease and 2 patients with ectopic ACTH syndrome had IJV: Peripheral vein ACTH ratio less than 1.6. Six cases with unknown ACTH source were excluded for calculation of sensitivity and specificity of the test. Conclusion: IJV: Peripheral vein ACTH ratio calculated from a single sample from each IJV obtained after hCRH had 83% sensitivity and 100% specificity for diagnosis of CD.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

Science.gov (United States)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Validation of calculated tissue maximum ratio obtained from measured percentage depth dose (PPD) data for high energy photon beam ( 6 MV and 15 MV)

International Nuclear Information System (INIS)

Osei, J.E.

2014-07-01

During external beam radiotherapy treatments, high doses are delivered to the cancerous cell. Accuracy and precision of dose delivery are primary requirements for effective and efficiency in treatment. This leads to the consideration of treatment parameters such as percentage depth dose (PDD), tissue air ratio (TAR) and tissue phantom ratio (TPR), which show the dose distribution in the patient. Nevertheless, tissue air ratio (TAR) for treatment time calculation, calls for the need to measure in-air-dose rate. For lower energies, measurement is not a problem but for higher energies, in-air measurement is not attainable due to the large build-up material required for the measurement. Tissue maximum ratio (TMR) is the quantity required to replace tissue air ratio (TAR) for high energy photon beam. It is known that tissue maximum ratio (TMR) is an important dosimetric function in radiotherapy treatment. As the calculation methods used to determine tissue maximum ratio (TMR) from percentage depth dose (PDD) were derived by considering the differences between TMR and PDD such as geometry and field size, where phantom scatter or peak scatter factors are used to correct dosimetric variation due to field size difference. The purpose of this study is to examine the accuracy of calculated tissue maximum ratio (TMR) data with measured TMR values for 6 MV and 15 MV photon beam at Sweden Ghana Medical Centre. With the help of the Blue motorize water phantom and the Omni pro-Accept software, Pdd values from which TMRs are calculated were measured at 100 cm source-to-surface distance (SSD) for various square field sizes from 5x5 cm to 40x40 cm and depth of 1.5 cm to 25 cm for 6 MV and 15 MV x-ray beam. With the same field sizes, depths and energies, the TMR values were measured. The validity of the calculated data was determined by making a comparison with values measured experimentally at some selected field sizes and depths. The results show that; the reference depth of maximum

Relativistic calculation of Kβ hypersatellite energies and transition probabilities for selected atoms with 13 ≤ Z ≤ 80

International Nuclear Information System (INIS)

Costa, A M; Martins, M C; Santos, J P; Indelicato, P; Parente, F

2006-01-01

Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac-Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβ h 1 /Kβ h 3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations

Theoretical study of elastic, mechanical and thermodynamic properties of MgRh intermetallic compound

Directory of Open Access Journals (Sweden)

S. Boucetta

2014-03-01

Full Text Available In the last years, Magnesium alloys are known to be of great technological importance and high scientific interest. In this work, density functional theory plane-wave pseudo potential method, with local density approximation (LDA and generalized gradient approximation (GGA are used to perform first-principles quantum mechanics calculations in order to investigate the structural, elastic and mechanical properties of the intermetallic compound MgRh with a CsCl-type structure. Comparison of the calculated equilibrium lattice constant and experimental data shows good agreement. The elastic constants were determined from a linear fit of the calculated stress–strain function according to Hooke's law. From the elastic constants, the bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio σ, anisotropy factor A and the ratio B/G for MgRh compound are obtained. The sound velocities and Debye temperature are also predicted from elastic constants. Finally, the linear response method has been used to calculate the thermodynamic properties. The temperature dependence of the enthalpy H, free energy F, entropy S, and heat capacity at constant volume Cv of MgRh crystal in a quasi-harmonic approximation have been obtained from phonon density of states and discussed for the first report. This is the first quantitative theoretical prediction of these properties.

Study of gamma radiation induced damages and variation of oxygen enhancement ratio with radiation dose using Saccharomyces cerevisiae

International Nuclear Information System (INIS)

Nairy, R.K.; Yerol Narayana; Bhat, N.N.; Anjaria, K.B.; Sreedevi, B.; Sapra, B.K.

2014-01-01

In the present study, an attempt has been made to quantify Oxygen Enhancement Ratio (OER) and variation of OER as a function of dose with experimental and theoretical formulations using Saccharomyces cerevisiae D7, X2180 and rad 52. The study confirms that, the variation of OER with dose depends upon type of cell and repair proficiency of cells. A theoretical model has been formulated to estimate OER values. With the help of this model, OER value for any dose can be calculated in the exponential region of the survival curve without actually extending the experiment in that dose region. (author)

Practical ambiguities during calculation of energy ratios and their impacts on life cycle assessment calculations

International Nuclear Information System (INIS)

Zhang, Yongli; Colosi, Lisa M.

2013-01-01

The energy ratio metrics are increasingly important means of assessing the efficiency of energy production for emerging biofuels platforms, making comparisons among multiple alternatives, and formulating policies to foster commercialization of sustainable energy systems. However, these metrics are susceptible to inadvertent or meaningful mathematical manipulation, whereby the same dataset can be used to compute dramatically different values of energy return on investment (EROI). In this study, previously published life cycle assessment (LCA) data for algal biofuels, corn ethanol, and switchgrass ethanol are used to demonstrate how seven seemingly reasonable EROI formulations give rise to a wide range of output values. It is then demonstrated that production of bioelectricity, and to a lesser extent, other co-products, significantly increases EROI ambiguity. Overall, the EROI results are used to illustrate how EROI ambiguity makes it difficult to properly assess the energetic favorability of a particular energy system or to make accurate comparisons among multiple systems. It is then recommended that all future biofuels studies restrict themselves to usage of “EROI 1 ”, which documents all input and outputs as explicit terms, to mitigate EROI ambiguity and improve policy decision-making. - Highlights: ► Energy ratios are appealing but potentially ambiguous sustainability metrics. ► Various ratio formulations can give different metrics for the same dataset. ► Production of electricity or other co-products exacerbates ratio ambiguity

Retrieval of water vapor mixing ratios from a laser-based sensor

Science.gov (United States)

Tucker, George F.

1995-01-01

Langley Research Center has developed a novel external path sensor which monitors water vapor along an optical path between an airplane window and reflective material on the plane's engine. An infrared tunable diode laser is wavelength modulated across a water vapor absorption line at a frequency f. The 2f and DC signals are measured by a detector mounted adjacent to the laser. The 2f/DC ratio depends on the amount of wavelength modulation, the water vapor absorption line being observed, and the temperature, pressure, and water vapor content of the atmosphere. The present work concerns efforts to quantify the contributions of these factors and to derive a method for extracting the water vapor mixing ratio from the measurements. A 3 m cell was fabricated in order to perform laboratory tests of the sensor. Measurements of 2f/DC were made for a series of pressures and modulation amplitudes. During my 1994 faculty fellowship, a computer program was created which allowed 2f/DC to be calculated for any combination of the variables which effect it. This code was used to generate 2f/DC values for the conditions measured in the laboratory. The experimental and theoretical values agreed to within a few percent. As a result, the laser modulation amplitude can now be set in the field by comparing the response of the instrument to the calculated response as a function of modulation amplitude. Once the validity of the computer code was established, it was used to investigate possible candidate absorption lines. 2f/DC values were calculated for pressures, temperatures, and water vapor mixing ratios expected to be encountered in future missions. The results have been incorporated into a database which will be used to select the best line for a particular mission. The database will also be used to select a retrieval technique. For examples under some circumstances there is little temperature dependence in 2f/DC so temperature can be neglected. In other cases, there is a dependence

The puzzle of the CNO isotope ratios in asymptotic giant branch carbon stars

Science.gov (United States)

Abia, C.; Hedrosa, R. P.; Domínguez, I.; Straniero, O.

2017-03-01

Context. The abundance ratios of the main isotopes of carbon, nitrogen and oxygen are modified by the CNO-cycle in the stellar interiors. When the different dredge-up events mix the burning material with the envelope, valuable information on the nucleosynthesis and mixing processes can be extracted by measuring these isotope ratios. Aims: Previous determinations of the oxygen isotopic ratios in asymptotic giant branch (AGB) carbon stars were at odds with the existing theoretical predictions. We aim to redetermine the oxygen ratios in these stars using new spectral analysis tools and further develop discussions on the carbon and nitrogen isotopic ratios in order to elucidate this problem. Methods: Oxygen isotopic ratios were derived from spectra in the K-band in a sample of galactic AGB carbon stars of different spectral types and near solar metallicity. Synthetic spectra calculated in local thermodynamic equillibrium (LTE) with spherical carbon-rich atmosphere models and updated molecular line lists were used. The CNO isotope ratios derived in a homogeneous way, were compared with theoretical predictions for low-mass (1.5-3 M⊙) AGB stars computed with the FUNS code assuming extra mixing both during the RGB and AGB phases. Results: For most of the stars the 16O/17O/18O ratios derived are in good agreement with theoretical predictions confirming that, for AGB stars, are established using the values reached after the first dredge-up (FDU) according to the initial stellar mass. This fact, as far as the oxygen isotopic ratios are concerned, leaves little space for the operation of any extra mixing mechanism during the AGB phase. Nevertheless, for a few stars with large 16O/17O/18O, the operation of such a mechanism might be required, although their observed 12C/13C and 14N/15N ratios would be difficult to reconcile within this scenario. Furthermore, J-type stars tend to have lower 16O/17O ratios than the normal carbon stars, as already indicated in previous studies

Analysis of dynamic capacity of low-contact-ratio spur gears using Lundberg-Palmgren theory

Science.gov (United States)

Coy, J. J.

1975-01-01

A concise mathematical model is developed for surface fatigue life of low-contact-ratio spur gears. The expected fatigue life of the pinion, gear, or gear sets may be calculated from the model. An equation for the dynamic capacity of the gear set was also derived in terms of the transmitted tangential tooth load which will give a 10-percent fatigue life of one million pinion revolutions. The theoretical life was compared with experimental data for a set of VAR AISI 9310 gears operating at a Hertz stress of 1.71X10 to the 9th power newtons per square meter (248,000 psi) and 10 000 revolutions per minute. Good agreement was obtained between the experimental and theoretical surface fatigue life of the gears.

Theoretical, physical and experimental study of fissile aqueous media; Etudes theorique, physique et experimentale des milieux fissiles aqueux

Energy Technology Data Exchange (ETDEWEB)

Caizergues, R. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1969-04-01

This thesis consists of a set of theoretical and experimental studies. a) Theoretical calculation methods used for cross-sections and the critical parameters; b) Comparison of the theoretical and experimental results: it is shown that the agreement between these results cannot be improved above a certain limit because of the accuracy with which are known the composition and the dimensions of the media and the microscopic cross-sections; c) Determination of the ratios {eta}{sup 9}-bar / {eta}{sup 5}-bar, {eta}{sup 3}-bar / {eta}{sup 5}-bar for fissile aqueous media ({eta}-bar: number of neutrons emitted per neutron absorbed, averaged over the reactor neutron spectrum). Evaluation of the accuracy to which these ratios are known; d) Effect of {sup 240}Pu: the measurements are carried out on Pu with a {sup 240}Pu content of 1.5 per cent, 3.11 per cent and 9.95 per cent; Calculation of the resonance integral I240 using the experimental results gives values in reasonable agreement with the results obtained by other more conventional methods. e) Measurement of the spectrum indices for aqueous media containing Pu, U5 and U3. With these latter it is possible to obtain mean fission cross-section ratios {sigma}f239-bar / {sigma}f235-bar for these different spectra. A calculation-experiment comparison is carried out using various theoretical methods. (author) [French] Cette these groupe un ensemble d'etudes theoriques et experimentales. a) Methodes theoriques de calcul utilisees pour les sections efficaces et les parametres critiques; b) Comparaisons des resultats theoriques et experimentaux: on montre que l'accord entre ces resultats ne peut etre ameliore au-dela de certaines limites vu la precision avec laquelle sont connues la composition et les dimensions des milieux et les sections efficaces macroscopiques; c) Determination des rapports {eta}{sup 9}-bar / {eta}{sup 5}-bar, {eta}{sup 3}-bar / {eta}{sup 5}-bar pour les milieux fissiles aqueux ({eta}: nombre de

Theoretical, physical and experimental study of fissile aqueous media; Etudes theorique, physique et experimentale des milieux fissiles aqueux

Energy Technology Data Exchange (ETDEWEB)

Caizergues, R [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1969-04-01

This thesis consists of a set of theoretical and experimental studies. a) Theoretical calculation methods used for cross-sections and the critical parameters; b) Comparison of the theoretical and experimental results: it is shown that the agreement between these results cannot be improved above a certain limit because of the accuracy with which are known the composition and the dimensions of the media and the microscopic cross-sections; c) Determination of the ratios {eta}{sup 9}-bar / {eta}{sup 5}-bar, {eta}{sup 3}-bar / {eta}{sup 5}-bar for fissile aqueous media ({eta}-bar: number of neutrons emitted per neutron absorbed, averaged over the reactor neutron spectrum). Evaluation of the accuracy to which these ratios are known; d) Effect of {sup 240}Pu: the measurements are carried out on Pu with a {sup 240}Pu content of 1.5 per cent, 3.11 per cent and 9.95 per cent; Calculation of the resonance integral I240 using the experimental results gives values in reasonable agreement with the results obtained by other more conventional methods. e) Measurement of the spectrum indices for aqueous media containing Pu, U5 and U3. With these latter it is possible to obtain mean fission cross-section ratios {sigma}f239-bar / {sigma}f235-bar for these different spectra. A calculation-experiment comparison is carried out using various theoretical methods. (author) [French] Cette these groupe un ensemble d'etudes theoriques et experimentales. a) Methodes theoriques de calcul utilisees pour les sections efficaces et les parametres critiques; b) Comparaisons des resultats theoriques et experimentaux: on montre que l'accord entre ces resultats ne peut etre ameliore au-dela de certaines limites vu la precision avec laquelle sont connues la composition et les dimensions des milieux et les sections efficaces macroscopiques; c) Determination des rapports {eta}{sup 9}-bar / {eta}{sup 5}-bar, {eta}{sup 3}-bar / {eta}{sup 5}-bar pour les milieux fissiles aqueux ({eta}: nombre de neutrons emis

Analysis of radially heterogeneous ZPPR-13A benchmark for investigating the spatial dependence of the calculated-to-experiment ratio for control rod worths

International Nuclear Information System (INIS)

Mahalakshmi, B.; Mohanakrishnan, P.

1993-01-01

Investigation were performed on the ZPPR-13A critical assembly to determine the cause of the radial variation of the calculated-to-experimental (C/E) ratio for control rod worth in large heterogeneous cores. The effects of errors in cross section, mesh size, group condensation, transport, and modeling were studied by studied by using two- and three-dimensional diffusion calculations and three-dimensional transport calculations. In that process, the cross-section set and the calculation scheme that are being used for fast reactor design in India have been revalidated. The cross-section set was found to yield satisfactory results. Three-dimensional calculations with adjusted and unadjusted cross sections confirmed that the error in cross sections was largely responsible for the radial dependence of the C/E ratios. The contributions from group condensation and mesh size errors were < 2%, and from modeling errors and transport correction, < 1%. The effect of these errors is insignificant when compared with the effect of the cross-section error. The analysis also showed that even without the adjustment in diffusion coefficient suggested in earlier studies, a satisfactory prediction is found, at least for this benchmark. The diffusion-to-transport correction for control rod worth was found to be -7%

A simple analytical model for dynamics of time-varying target leverage ratios

Science.gov (United States)

Lo, C. F.; Hui, C. H.

2012-03-01

In this paper we have formulated a simple theoretical model for the dynamics of the time-varying target leverage ratio of a firm under some assumptions based upon empirical observations. In our theoretical model the time evolution of the target leverage ratio of a firm can be derived self-consistently from a set of coupled Ito's stochastic differential equations governing the leverage ratios of an ensemble of firms by the nonlinear Fokker-Planck equation approach. The theoretically derived time paths of the target leverage ratio bear great resemblance to those used in the time-dependent stationary-leverage (TDSL) model [Hui et al., Int. Rev. Financ. Analy. 15, 220 (2006)]. Thus, our simple model is able to provide a theoretical foundation for the selected time paths of the target leverage ratio in the TDSL model. We also examine how the pace of the adjustment of a firm's target ratio, the volatility of the leverage ratio and the current leverage ratio affect the dynamics of the time-varying target leverage ratio. Hence, with the proposed dynamics of the time-dependent target leverage ratio, the TDSL model can be readily applied to generate the default probabilities of individual firms and to assess the default risk of the firms.

Postseismic viscoelastic surface deformation and stress. Part 1: Theoretical considerations, displacement and strain calculations

Science.gov (United States)

Cohen, S. C.

1979-01-01

A model of viscoelastic deformations associated with earthquakes is presented. A strike-slip fault is represented by a rectangular dislocation in a viscoelastic layer (lithosphere) lying over a viscoelastic half-space (asthenosphere). Deformations occur on three time scales. The initial response is governed by the instantaneous elastic properties of the earth. A slower response is associated with viscoelastic relaxation of the lithosphere and a yet slower response is due to viscoelastic relaxation of the asthenosphere. The major conceptual contribution is the inclusion of lithospheric viscoelastic properties into a dislocation model of earthquake related deformations and stresses. Numerical calculations using typical fault parameters reveal that the postseismic displacements and strains are small compared to the coseismic ones near the fault, but become significant further away. Moreover, the directional sense of the deformations attributable to the elastic response, the lithospheric viscoelastic softening, and the asthenospheric viscoelastic flow may differ and depend on location and model details. The results and theoretical arguments suggest that the stress changes accompanying lithospheric relaxation may also be in a different sense than and be larger than the strain changes.

Theoretical modeling of yields for proton-induced reactions on natural and enriched molybdenum targets

Energy Technology Data Exchange (ETDEWEB)

Celler, A; Hou, X [University of British Columbia, Vancouver, BC, Canada, (Canada); Benard, F; Ruth, T, E-mail: aceller@physics.ubc.ca, E-mail: xinchi@phas.ubc.ca, E-mail: fbenard@bccrc.ca, E-mail: truth@triumf.ca [BC Cancer Agency, Vancouver, BC (Canada)

2011-09-07

Recent acute shortage of medical radioisotopes prompted investigations into alternative methods of production and the use of a cyclotron and {sup 100}Mo(p,2n){sup 99m}Tc reaction has been considered. In this context, the production yields of {sup 99m}Tc and various other radioactive and stable isotopes which will be created in the process have to be investigated, as these may affect the diagnostic outcome and radiation dosimetry in human studies. Reaction conditions (beam and target characteristics, and irradiation and cooling times) need to be optimized in order to maximize the amount of {sup 99m}Tc and minimize impurities. Although ultimately careful experimental verification of these conditions must be performed, theoretical calculations can provide the initial guidance allowing for extensive investigations at little cost. We report the results of theoretically determined reaction yields for {sup 99m}Tc and other radioactive isotopes created when natural and enriched molybdenum targets are irradiated by protons. The cross-section calculations were performed using a computer program EMPIRE for the proton energy range 6-30 MeV. A computer graphical user interface for automatic calculation of production yields taking into account various reaction channels leading to the same final product has been created. The proposed approach allows us to theoretically estimate the amount of {sup 99m}Tc and its ratio relative to {sup 99g}Tc and other radioisotopes which must be considered reaction contaminants, potentially contributing to additional patient dose in diagnostic studies.

Theoretical modeling of yields for proton-induced reactions on natural and enriched molybdenum targets.

Science.gov (United States)

Celler, A; Hou, X; Bénard, F; Ruth, T

2011-09-07

Recent acute shortage of medical radioisotopes prompted investigations into alternative methods of production and the use of a cyclotron and ¹⁰⁰Mo(p,2n)(99m)Tc reaction has been considered. In this context, the production yields of (99m)Tc and various other radioactive and stable isotopes which will be created in the process have to be investigated, as these may affect the diagnostic outcome and radiation dosimetry in human studies. Reaction conditions (beam and target characteristics, and irradiation and cooling times) need to be optimized in order to maximize the amount of (99m)Tc and minimize impurities. Although ultimately careful experimental verification of these conditions must be performed, theoretical calculations can provide the initial guidance allowing for extensive investigations at little cost. We report the results of theoretically determined reaction yields for (99m)Tc and other radioactive isotopes created when natural and enriched molybdenum targets are irradiated by protons. The cross-section calculations were performed using a computer program EMPIRE for the proton energy range 6-30 MeV. A computer graphical user interface for automatic calculation of production yields taking into account various reaction channels leading to the same final product has been created. The proposed approach allows us to theoretically estimate the amount of (99m)Tc and its ratio relative to (99g)Tc and other radioisotopes which must be considered reaction contaminants, potentially contributing to additional patient dose in diagnostic studies.

Crystallographic and theoretical studies of an inclusion complex of β-cyclodextrin with fentanyl.

Science.gov (United States)

Ogawa, Noriko; Nagase, Hiromasa; Loftsson, Thorsteinn; Endo, Tomohiro; Takahashi, Chisato; Kawashima, Yoshiaki; Ueda, Haruhisa; Yamamoto, Hiromitsu

2017-10-15

The crystal structure of an inclusion complex of β-cyclodextrin (β-CD) with fentanyl was determined by single crystal X-ray diffraction analysis. The crystal belongs to the triclinic space group P1 and the complex comprises one fentanyl, two β-CD, and several water molecules. β-CD and fentanyl form a host-guest inclusion complex at a ratio of 2:1 and the asymmetric unit of the complex contains two host molecules (β-CDs) in a head-to-head arrangement that form dimers through hydrogen bonds between the secondary hydroxyl groups of β-CD and one guest molecule. Fentanyl is totally contained within the β-CD cavity and the structure of the phenylethyl part of fentanyl inside the dimeric cavity of the complex is disordered. Furthermore, theoretical molecular conformational calculations were conducted to clarify the mobility of the guest molecule in the β-CD cavity using CONFLEX software. Crystal optimization and crystal energy calculations were also conducted. The results of the theoretical calculations confirmed that the conformation of disorder part 1, which was high in occupancy by crystal structure analysis, was more stable. The phenylethyl part of fentanyl existed in several stable conformations. Copyright © 2017 Elsevier B.V. All rights reserved.

Branching ratios of α-decay to ground and excited states of Fm, Cf, Cm and Pu

Science.gov (United States)

Hassanabadi, H.; Hosseini, S. S.

2018-06-01

We use the well-known Wentzel-Kramers-Brillouin (WKB) barrier penetration probability to calculate α-decay branching ratios for ground and excited states of heavy even-even nuclei of Fermium (248-254Fm), Californium (244-252Cf), Curium (238-248Cm) and Plutonium (234-244Pu) with 94 ≤Zp ≤100. We obtained the branching ratios for the excited states of daughter nucleus by the α-decay energy (Qα), the angular momentum of α-particle (ℓα), and the excitation probability of the daughter nucleus with the excitation energy of state ℓ in the daughter nucleus (i.e. Eℓ*). α-Decay half-lives have been evaluated by using the proximity potential model for the heavy even-even nuclei. We have reported the half-lives and compared the results with the experimental data. The theoretical branching ratios of α-transitions in our calculation are found to agree with the available experimental data well for 0+→ 0+, 0+→ 2+, 0+→ 4+, 0+→ 6+ and 0+ → 8+α-transitions.

Large-scale theoretical calculations in molecular science - design of a large computer system for molecular science and necessary conditions for future computers

Energy Technology Data Exchange (ETDEWEB)

Kashiwagi, H [Institute for Molecular Science, Okazaki, Aichi (Japan)

1982-06-01

A large computer system was designed and established for molecular science under the leadership of molecular scientists. Features of the computer system are an automated operation system and an open self-service system. Large-scale theoretical calculations have been performed to solve many problems in molecular science, using the computer system. Necessary conditions for future computers are discussed on the basis of this experience.

Large-scale theoretical calculations in molecular science - design of a large computer system for molecular science and necessary conditions for future computers

International Nuclear Information System (INIS)

Kashiwagi, H.

1982-01-01

A large computer system was designed and established for molecular science under the leadership of molecular scientists. Features of the computer system are an automated operation system and an open self-service system. Large-scale theoretical calculations have been performed to solve many problems in molecular science, using the computer system. Necessary conditions for future computers are discussed on the basis of this experience. (orig.)

THE HCN/HNC ABUNDANCE RATIO TOWARD DIFFERENT EVOLUTIONARY PHASES OF MASSIVE STAR FORMATION

Energy Technology Data Exchange (ETDEWEB)

Jin, Mihwa; Lee, Jeong-Eun [School of Space Research, Kyung Hee University, Yongin-Si, Gyeonggi-Do 446-701 (Korea, Republic of); Kim, Kee-Tae, E-mail: mihwajin.sf@gmail.com, E-mail: jeongeun.lee@khu.ac.kr, E-mail: ktkim@kasi.re.kr [Korea Astronomy and Space Science Institute, 776 Daedeokdae-ro, Yuseong-gu, Daejeon 305-348 (Korea, Republic of)

2015-07-20

Using the H{sup 13}CN and HN{sup 13}C J = 1–0 line observations, the abundance ratio of HCN/HNC has been estimated for different evolutionary stages of massive star formation: infrared dark clouds (IRDCs), high-mass protostellar objects (HMPOs), and ultracompact H ii regions (UCH iis). IRDCs were divided into “quiescent IRDC cores (qIRDCc)” and “active IRDC cores (aIRDCc),” depending on star formation activity. The HCN/HNC ratio is known to be higher at active and high temperature regions related to ongoing star formation, compared to cold and quiescent regions. Our observations toward 8 qIRDCc, 16 aIRDCc, 23 HMPOs, and 31 UCH iis show consistent results; the ratio is 0.97 (±0.10), 2.65 (±0.88), 4.17 (±1.03), and 8.96 (±3.32) in these respective evolutionary stages, increasing from qIRDCc to UCH iis. The change of the HCN/HNC abundance ratio, therefore, seems directly associated with the evolutionary stages of star formation, which have different temperatures. One suggested explanation for this trend is the conversion of HNC to HCN, which occurs effectively at higher temperatures. To test the explanation, we performed a simple chemical model calculation. In order to fit the observed results, the energy barrier of the conversion must be much lower than the value provided by theoretical calculations.

Sibutramine characterization and solubility, a theoretical study

Science.gov (United States)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

A theoretical study of the spheroidal droplet evaporation in forced convection

Energy Technology Data Exchange (ETDEWEB)

Li, Jie, E-mail: leejay1986@163.com; Zhang, Jian

2014-11-07

In many applications, the shape of a droplet may be assumed to be an oblate spheroid. A theoretical study is conducted on the evaporation of an oblate spheroidal droplet under forced convection conditions. Closed-form analytical expressions of the mass evaporation rate for an oblate spheroid are derived, in the regime of controlled mass-transfer and heat-transfer, respectively. The variation of droplet size during the evaporation process is presented in the regime of shrinking dynamic model. Comparing with the droplets having the same surface area, an increase in the aspect ratio enhances the mass evaporation rate and prolongs the burnout time. - Highlights: • Fully algebraic solutions for the spheroidal droplet evaporation rate is obtained. • We examine the effect of aspect ratio on the droplet evaporation. • We propose a calculation method of Nusselt number for spheroidal droplet.

A theoretical study of the spheroidal droplet evaporation in forced convection

International Nuclear Information System (INIS)

Li, Jie; Zhang, Jian

2014-01-01

In many applications, the shape of a droplet may be assumed to be an oblate spheroid. A theoretical study is conducted on the evaporation of an oblate spheroidal droplet under forced convection conditions. Closed-form analytical expressions of the mass evaporation rate for an oblate spheroid are derived, in the regime of controlled mass-transfer and heat-transfer, respectively. The variation of droplet size during the evaporation process is presented in the regime of shrinking dynamic model. Comparing with the droplets having the same surface area, an increase in the aspect ratio enhances the mass evaporation rate and prolongs the burnout time. - Highlights: • Fully algebraic solutions for the spheroidal droplet evaporation rate is obtained. • We examine the effect of aspect ratio on the droplet evaporation. • We propose a calculation method of Nusselt number for spheroidal droplet

Theoretical models of neutron emission in fission

International Nuclear Information System (INIS)

Madland, D.G.

1992-01-01

A brief survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity bar v p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the new models. In particular, the dependencies of N(E) and bar v p upon the fissioning nucleus and its excitation energy are treated. Recent work in the calculation of the prompt fission neutron spectrum matrix N(E,E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of our ability to calculate these observables with confidence, the direction of future theoretical efforts, and limititations to current and future calculations. Finally, recommendations are presented as to which model should be used currently and which model should be pursued in future efforts

Theoretical calculations of electron-impact and radiative processes in atoms

International Nuclear Information System (INIS)

Pindzola, M.S.

1975-01-01

Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated

Theoretical derivation of a simplified form of the OTOR/GOT differential equation

International Nuclear Information System (INIS)

Lovedy Singh, L.; Gartia, R.K.

2013-01-01

A simplified form of the OTOR/GOT differential equation has been derived, which may be employed in the evaluation of TL curves for saturated (N = n o ) and non-saturated cases (N > n o ). The present eqn. is found to be theoretically correct and physically sound in comparison with empirical general order kinetics. It has been found that the TL curve evaluated using the present eqn. matches the TL curves evaluated using differential eqn. formalism, and spans the region from α = n o /(100N) to α = 0.999 (where α is the ratio of the retrapping probability to the recombination probability). The simulated curve resembles a first order kinetics curve when α = n o /(100N) and a second order kinetics curve when α = 0.999. However, comparison with general order kinetics for the intermediate range is not possible as a one- to-one correspondence between α and b cannot be made. Also, calculation in the saturated case is made simpler since only three unknown parameters (E, s and α) are required. -- Highlights: • Theoretically and physically sound general order equation has been derived. • Can be employed in the calculation of saturated and non-saturated cases. • It is found to match with those evaluated using differential equation formalism. • Calculation in the saturated case requires only three unknown parameter

Theoretical modeling of combustion characteristics and performance parameters of biodiesel in DI diesel engine with variable compression ratio

Energy Technology Data Exchange (ETDEWEB)

Al-Dawody, Mohamed F.; Bhatti, S.K. [Department of Mechanical Engineering, Andhra University (India)

2013-07-01

Increasing of costly and depleting fossil fuels are prompting researchers to use edible as well as non-edible vegetable oils as a promising alternative to petro-diesel fuels. A comprehensive computer code using ''Quick basic'' language was developed for the diesel engine cycle to study the combustion and performance characteristics of a single cylinder, four stroke, direct injection diesel engine with variable compression ratio. The engine operates on diesel fuel and 20% (mass basis) of biodiesel (derived from soybean oil) blended with diesel. Combustion characteristics such as cylinder pressure, heat release fraction, heat transfer and performance characteristics such as brake power; and brake specific fuel consumption (BSFC) were analyzed. On the basis of the first law of thermodynamics the properties at each degree crank angle was calculated. Wiebe function is used to calculate the instantaneous heat release rate. The computed results are validated through the results obtained in the simulation Diesel-rk software.

A Flexible Power Control Method of VSC-HVDC Link for the Enhancement of Effective Short-Circuit Ratio in a Hybrid Multi-Infeed HVDC System

DEFF Research Database (Denmark)

Liu, Yan; Chen, Zhe

2013-01-01

. To evaluate the contribution of the VSC-HVDC link on the voltage stability of HMIDC system, this paper proposes an effective short circuit ratio (ESCR) calculation method. Through the calculation, the voltage support capability of the VSC-HVDC link can be quantitatively represented by the ESCR. Furthermore......, based on the calculation results, a flexible power control strategy for the VSC-HVDC link is developed to provide maximum reactive power support under grid faults. The theoretical analysis of the HMIDC system is based on the Danish transmission grid, evaluated through PSCAD simulations under different...

The B(E2;4^+1->2^+1) / B(E2;2^+1->0^+1) Ratio in Even-Even Nuclei

Science.gov (United States)

Loelius, C.; Sharon, Y. Y.; Zamick, L.; G"Urdal, G.

2009-10-01

We considered 207 even-even nuclei throughout the chart of nuclides for which the NNDC Tables had data on the energies and lifetimes of the 2^+1 and 4^+1 states. Using these data we calculated for each nucleus the electric quadrupole transition strengths B(E2;4^+1->2^+1) and B(E2;2^+1->0^+1), as well as their ratio. The internal conversion coefficients were obtained by using the NNDC HSICC calculator. For each nucleus we plotted the B(E2) ratio against A, N, and Z. We found that for close to 90% of the nuclei considered the ratio had values between 0.5 and 2.5. Most of the outliers had magic numbers of protons or neutrons. Our ratio results were compared with the theoretical predictions for this ratio by different models--10/7 in the rotational model and 2 in the simplest vibrational model. In the rotational regions (for 150 220) the ratios were indeed close to 10/7. For the few nuclei thought to be vibrational the ratios were usually less than 2. Otherwise, we got a wide scatter of ratio values. Hence other models, including the NpNn scheme, must be considered in interpreting these results.

Determination of K shell absorption jump factors and jump ratios of 3d transition metals by measuring K shell fluorescence parameters

International Nuclear Information System (INIS)

Kaçal, Mustafa Recep; Han, İbrahim; Akman, Ferdi

2015-01-01

Energy dispersive X-ray fluorescence technique (EDXRF) has been employed for measuring K-shell absorption jump factors and jump ratios for Ti, Cr, Fe, Co, Ni and Cu elements. The jump factors and jump ratios for these elements were determined by measuring K shell fluorescence parameters such as the Kα X-ray production cross-sections, K shell fluorescence yields, Kβ-to-Kα X-rays intensity ratios, total atomic absorption cross sections and mass attenuation coefficients. The measurements were performed using a Cd-109 radioactive point source and an Si(Li) detector in direct excitation and transmission experimental geometry. The measured values for jump factors and jump ratios were compared with theoretically calculated and the ones available in the literature. - Highlights: • This work regard the K shell absorption jump ratios and jump factors of Ti, Cr, Fe, Co, Ni and Cu. • This paper presents the first measurement of these parameters using the experimental K shell fluorescence parameters. • A good agreement was found between experimental and theoretical values. • The EDXRF technique was suitable, precise and reliable for the measurement of these atomic parameters

Montecarlo calculation of the isomeric cross sections ratio for the reaction 237Np(n,2n)236Np

International Nuclear Information System (INIS)

Cleri, F.

1988-01-01

A Montecarlo calculation of the isomeric cross section ratio for the (n,2n) reaction on 237 Np has been carried out based on the Hauser-Feshbach formulation. A standard energy-dependent optical model potential was used, with zero deformation parameters and no spin-orbit coupling. Investigation was made about the role of the energy cut-off value, of the higher multipole (E2) transition, of the gamma-ray versus second neutron emission, of the value of the spin cutt-off parameter. The results give the correct qualitative energy dependence of the branching ratio, with the assumption that the 1 - level is the ground state. The spin cut-off value obtained indicates a less pronounced deviation of the nuclear moment of inertia from the rigid-body value, with respect to older evaluations for high-mass nuclei. (author)

fp shell spectroscopy: numerical calculations and theoretical aspects

International Nuclear Information System (INIS)

Pasquini, E.A.

1976-01-01

The fp shell spectroscopy is reviewed and the fsup(n) model is introduced. It is shown that the two-body Hamiltonian monopolar terms play a very important part in the behavior of these spectra, and that realistic interactions do not reproduce them. The detailed study of the following nuclei was undertaken: 47 Ca, 48 Ca, 49 Ca, 56 Ni, 48 Sc, 50 Sc, 50 Ti, 46 Ti, 50 Cr, 47 V and 49 Cr. It is shown that very precise values of the few parameters defining the monopolar contributions could be extracted from the comparison between calculations and experimental data. The study of the binding energies of all the nuclei from 40 Ca to 56 Ni shows that it is necessary to introduce three-body forces. The results also reveal the effect of nondiagonal multipoles which are well reproduced by realistic interactions. A better understanding of the electromagnetic behavior of the fsup(n) nuclei of their conjugaison properties and of the relation between 42 Sc and 48 Sc was obtained. Several calculations of two-body transfer amplitudes were proposed [fr

Hydrogen storage in lithium hydride: A theoretical approach

Science.gov (United States)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

Elastic and thermal properties of silicon compounds from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Hou, Haijun; Zhu, H.J. [Yancheng Institute of Technology (China). School of Materials Engineering; Cheng, W.H. [Yancheng Institute of Technology (China). Dept. of Light Chemical Engineering; Xie, L.H. [Sichuan Normal Univ., Chengdu (China). Inst. of Solid State Physics and School of Physics and Electronic Engineering

2016-11-01

The structural and elastic properties of V-Si (V{sub 3}Si, VSi{sub 2}, V{sub 5}Si{sub 3}, and V{sub 6}Si{sub 5}) compounds are studied by using first-principles method. The calculated equilibrium lattice parameters and formation enthalpy are in good agreement with the available experimental data and other theoretical results. The calculated results indicate that the V-Si compounds are mechanically stable. Elastic properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also obtained. The elastic anisotropies of V-Si compounds are investigated via the three-dimensional (3D) figures of directional dependences of reciprocals of Young's modulus. Finally, based on the quasi-harmonic Debye model, the internal energy, Helmholtz free energy, entropy, heat capacity, thermal expansion coefficient, Grueneisen parameter, and Debye temperature of V-Si compounds have been calculated.

Investigation of attractive and repulsive interactions associated with ketones in supercritical CO2, based on Raman spectroscopy and theoretical calculations.

Science.gov (United States)

Kajiya, Daisuke; Saitow, Ken-ichi

2013-08-07

Carbonyl compounds are solutes that are highly soluble in supercritical CO2 (scCO2). Their solubility governs the efficiency of chemical reactions, and is significantly increased by changing a chromophore. To effectively use scCO2 as solvent, it is crucial to understand the high solubility of carbonyl compounds, the solvation structure, and the solute-solvent intermolecular interactions. We report Raman spectroscopic data, for three prototypical ketones dissolved in scCO2, and four theoretical analyses. The vibrational Raman spectra of the C=O stretching modes of ketones (acetone, acetophenone, and benzophenone) were measured in scCO2 along the reduced temperature Tr = T∕Tc = 1.02 isotherm as a function of the reduced density ρr = ρ∕ρc in the range 0.05-1.5. The peak frequencies of the C=O stretching modes shifted toward lower energies as the fluid density increased. The density dependence was analyzed by using perturbed hard-sphere theory, and the shift was decomposed into attractive and repulsive energy components. The attractive energy between the ketones and CO2 was up to nine times higher than the repulsive energy, and its magnitude increased in the following order: acetone attractive energy and optimized the relative configuration between each solute and CO2. According to theoretical calculations for the dispersion energy, the dipole-induced-dipole interaction energy, and the frequency shift due to their interactions, the experimentally determined attractive energy differences in the three solutes were attributed to the dispersion energies that depended on a chromophore attached to the carbonyl groups. It was found that the major intermolecular interaction with the attractive shift varied from dipole-induced dipole to dispersion depending on the chromophore in the ketones in scCO2. As the common conclusion for the Raman spectral measurements and the four theoretical calculations, solute polarizability, modified by the chromophore, was at the core of

PENGARUH PERUBAHAN RETURN ON ASSETS, PERUBAHAN DEBT TO EQUITY RATIO DAN PERUBAHAN CASH RATIO TERHADAP PERUBAHAN DIVIDEND PAYOUT RATIO

Directory of Open Access Journals (Sweden)

Yuli Soesetio

2008-02-01

Full Text Available Dividend Payout Ratio used to calculate all of revenue that will be accepted by stockholders as cash dividend, usually explained as percentage. This research was conducted to know several factors that affected change of Dividend Payout Ratio and to know the significance level and the correlation between dependent and independent variable. Analysis instrument used was parametric statistic. Based on the result of statistic test,  The Change of Return on Asset (X1, The Change of Debt to Equity Ratio (X2,  were able to explain dependent variable of the change Dividend Payout Ratio, and The Change of CashRatio can’t explain dependent variable of the change Dividend Payout Ratio

Influence of La/W ratio on electrical conductivity of lanthanum tungstate with high La/W ratio

International Nuclear Information System (INIS)

Kojo, Gen; Shono, Yohei; Ushiyama, Hiroshi; Oshima, Yoshito; Otomo, Junichiro

2017-01-01

The proton-conducting properties of lanthanum tungstates (LWOs) with high La/W ratios were investigated using electrochemical measurements and quantum chemical calculations. Single phases of LWOs with high La/W ratios (6.3≤La/W≤6.7) were synthesized by high-temperature sintering at around 1700 °C. The electrical conductivity of LWO increased with increasing La/W ratio in the single-phase region. The LWO synthesized at the optimum sintering temperature and time, and with the optimum La/W ratio gave the maximum conductivity, i.e., 2.7×10 −3 S cm −1 with La/W=6.7 at 500 °C. Density functional theory calculations, using the nudged elastic band method, were performed to investigate the proton diffusion barrier. The results suggest that the proton diffusion paths around La sites have the lowest proton diffusion barrier. These findings improve our understanding of LWO synthesis and the proton-conducting mechanism and provide a strategy for improving proton conduction in LWOs. - Graphical abstract: The LWOs with high La/W ratios were synthesized for the first time. The optimum La/W ratio gave the maximum conductivity with La/W=6.7 at 500 °C. The proton diffusion paths were also considered with density functional theory calculations. - Highlights: • The proton-conducting properties of lanthanum tungstates (LWOs) were investigated. • Single phase LWOs with high La/W ratios (6.3≤La/W≤6.7) were synthesized successfully. • LWOs with the high La/W ratios showed high proton conductivity. • The DFT calculation suggested the lowest proton diffusion barrier in the path around La sites.

Theoretical calculation of rapid x-ray transients and radius expansion

International Nuclear Information System (INIS)

Starrfield, S.; Sparks, W.; Truran, J.; Kenyon, S.

1984-01-01

We present the results of a calculation of a thermonuclear runaway on a 10 km neutron star which produced a precursor, radius expansion, and after the envelope had begun to shrink, a seconds x-ray burst about 2500 second later. Although such an event has not yet been observed, decreasing the initial envelope mass should bring the calculations into better agreement with the observations

Blade tip, finite aspect ratio, and dynamic stall effects on the Darrieus rotor

Science.gov (United States)

Paraschivoiu, I.; Desy, P.; Masson, C.

1988-02-01

The objective of the work described in this paper was to apply the Boeing-Vertol dynamic stall model in an asymmetric manner to account for the asymmetry of the flow between the left and right sides of the rotor. This phenomenon has been observed by the flow visualization of a two-straight-bladed Darrieus rotor in the IMST water tunnel. Also introduced into the aerodynamic model are the effects of the blade tip and finite aspect ratio on the aerodynamic performance of the Darrieus wind turbine. These improvements are compatible with the double-multiple-streamtube model and have been included in the CARDAAV computer code for predicting the aerodynamic performance. Very good agreement has been observed between the test data (Sandia 17 m) and theoretical predictions; a significant improvement over the previous dynamic stall model was obtained for the rotor power at low tip speed ratios, while the inclusion of the finite aspect ratio effects enhances the prediction of the rotor power for high tip speed ratios. The tip losses and finite aspect ratio effects were also calculated for a small-scale vertical-axis wind turbine, with a two-straight-bladed (NACA 0015) rotor.

Removing the Influence of Shimmer in the Calculation of Harmonics-To-Noise Ratios Using Ensemble-Averages in Voice Signals

Directory of Open Access Journals (Sweden)

Carlos Ferrer

2009-01-01

Full Text Available Harmonics-to-noise ratios (HNRs are affected by general aperiodicity in voiced speech signals. To specifically reflect a signal-to-additive-noise ratio, the measurement should be insensitive to other periodicity perturbations, like jitter, shimmer, and waveform variability. The ensemble averaging technique is a time-domain method which has been gradually refined in terms of its sensitivity to jitter and waveform variability and required number of pulses. In this paper, shimmer is introduced in the model of the ensemble average, and a formula is derived which allows the reduction of shimmer effects in HNR calculation. The validity of the technique is evaluated using synthetically shimmered signals, and the prerequisites (glottal pulse positions and amplitudes are obtained by means of fully automated methods. The results demonstrate the feasibility and usefulness of the correction.

Supercomputer requirements for theoretical chemistry

International Nuclear Information System (INIS)

Walker, R.B.; Hay, P.J.; Galbraith, H.W.

1980-01-01

Many problems important to the theoretical chemist would, if implemented in their full complexity, strain the capabilities of today's most powerful computers. Several such problems are now being implemented on the CRAY-1 computer at Los Alamos. Examples of these problems are taken from the fields of molecular electronic structure calculations, quantum reactive scattering calculations, and quantum optics. 12 figures

Loss of life expectancy derived from a standardized mortality ratio in Denmark, Finland, Norway and Sweden.

Science.gov (United States)

Skriver, Mette Vinther; Væth, Michael; Støvring, Henrik

2018-01-01

The standardized mortality ratio (SMR) is a widely used measure. A recent methodological study provided an accurate approximate relationship between an SMR and difference in lifetime expectancies. This study examines the usefulness of the theoretical relationship, when comparing historic mortality data in four Scandinavian populations. For Denmark, Finland, Norway and Sweden, data on mortality every fifth year in the period 1950 to 2010 were obtained. Using 1980 as the reference year, SMRs and difference in life expectancy were calculated. The assumptions behind the theoretical relationship were examined graphically. The theoretical relationship predicts a linear association with a slope, [Formula: see text], between log(SMR) and difference in life expectancies, and the theoretical prediction and calculated differences in lifetime expectancies were compared. We examined the linear association both for life expectancy at birth and at age 30. All analyses were done for females, males and the total population. The approximate relationship provided accurate predictions of actual differences in lifetime expectancies. The accuracy of the predictions was better when age was restricted to above 30, and improved if the changes in mortality rate were close to a proportional change. Slopes of the linear relationship were generally around 9 for females and 10 for males. The theoretically derived relationship between SMR and difference in life expectancies provides an accurate prediction for comparing populations with approximately proportional differences in mortality, and was relatively robust. The relationship may provide a useful prediction of differences in lifetime expectancies, which can be more readily communicated and understood.

Determination of K shell absorption jump factors and jump ratios of 3d transition metals by measuring K shell fluorescence parameters.

Science.gov (United States)

Kaçal, Mustafa Recep; Han, İbrahim; Akman, Ferdi

2015-01-01

Energy dispersive X-ray fluorescence technique (EDXRF) has been employed for measuring K-shell absorption jump factors and jump ratios for Ti, Cr, Fe, Co, Ni and Cu elements. The jump factors and jump ratios for these elements were determined by measuring K shell fluorescence parameters such as the Kα X-ray production cross-sections, K shell fluorescence yields, Kβ-to-Kα X-rays intensity ratios, total atomic absorption cross sections and mass attenuation coefficients. The measurements were performed using a Cd-109 radioactive point source and an Si(Li) detector in direct excitation and transmission experimental geometry. The measured values for jump factors and jump ratios were compared with theoretically calculated and the ones available in the literature. Copyright © 2014 Elsevier Ltd. All rights reserved.

Accuracy of signal-to-noise ratio measurement method for magnetic resonance images

International Nuclear Information System (INIS)

Ogura, Akio; Miyai, Akira; Maeda, Fumie; Fukutake, Hiroyuki; Kikumoto, Rikiya

2003-01-01

The signal-to-noise ratio (SNR) of a magnetic resonance image is a common measure of imager performance. However, evaluations for the calculation of the SNR use various methods. A problem with measuring SNR is caused by the distortion of noise statistics in commonly used magnitude images. In this study, measurement accuracy was compared among four methods of evaluating SNR according to the size and position of regions of interest (ROIs). The results indicated that the method that used the difference between two images showed the best agreement with the theoretical value. In the method that used a single image, the SNR calculated by using a small size of ROI showed better agreement with the theoretical value because of noise bias and image artifacts. However, in the method that used the difference between two images, a large size of ROI was better in reducing statistical errors. In the same way, the methods that used air noise and air signal were better when applied to a large ROI. In addition, the image subtraction process used to calculate pixel-by-pixel differences in images may reach zero on a minus pixel value when using an image processor with the MRI system and apparatuses associated with it. A revised equation is presented for this case. It is important to understand the characteristics of each method and to choose a suitable method carefully according to the purpose of the study. (author)

On calculation of difference in specific heats at constant pressure and constant volume using an empiric Nernst-Lindeman equation

International Nuclear Information System (INIS)

Leont'ev, K.L.

1981-01-01

Known theoretical and empirical formulae are considered for the difference in specific heats at constant pressure and volume. On the basis of the Grunaiser law on the ratio of specific heat to thermal expansion and on the basis of the correlation proposed by the author, between this ratio and average velocity of elastic waves obtained in a new expression for the difference in specific heats and determined are conditions at which empiric Nernst-Lindeman equation can be considered to be strict. Results of calculations for metals with fcc lattice are presented

Theoretical investigations on the α-LiAlO{sub 2} properties via first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Ma, Sheng-Gui [Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu (China); Gao, Tao, E-mail: gaotao@scu.edu.cn [Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 (China); Li, Shi-Chang; Ma, Xi-Jun; Shen, Yan-Hong [Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu (China); Lu, Tie-Cheng, E-mail: lutiecheng@scu.edu.cn [Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 (China); College of Physical Science and Technology, Sichuan University, Chengdu 610065 (China)

2016-12-15

Highlights: • Our calculation indicates that the α-LiAlO{sub 2} is an indirect band gap insulator of 6.319 eV. • The mechanical properties of α-LiAlO{sub 2} are predicted. • The complete phonon frequencies of α-LiAlO{sub 2} at gamma point for the infrared and Raman modes are assigned which to distinguish the α-LiAlO{sub 2} and γ-LiAlO{sub 2} in ITER and in MCFC. - Abstract: The physical properties including the structural, electronic, mechanical, lattice dynamical and thermodynamic properties of α-LiAlO{sub 2} are investigated using first-principles calculation. It is found that α-LiAlO{sub 2} is an insulator with an indirect gap of 6.319 eV according to band structure and density of states. The elastic constants are obtained and the results indicate that α-LiAlO{sub 2} is mechanically stable. The mechanical properties including bulk modulus (B), shear modulus (G), Young’s modulus (E), Poisson’s ratio (υ) are predicted with the value of 147.0 GPa, 105.2 GPa, 254.8 GPa and 0.211, respectively. The phonon dispersion curves and the phonon density of states are also calculated. The calculated phonon frequencies for the Raman-active and the infrared-active modes considering the LO-TO splitting are assigned. The two Raman active frequencies are 407.0 cm{sup −1} of E{sub g} mode and 628.8 cm{sup −1} of A{sub 1g} mode, and show satisfactory agreement with experiment. The thermodynamic functions such as ΔF, ΔE, C{sub V} and S is predicted by using the phonon density of states. These results provide valuable information for further insight into the properties of α-LiAlO{sub 2} in atomic scales, which is strategically important in ITER and in molten carbonate fuel cells (MCFC).

Theoretical calculation of pKa reveals an important role of Arg205 in the activity and stability of Streptomyces sp. N174 chitosanase.

Science.gov (United States)

Fukamizo, T; Juffer, A H; Vogel, H J; Honda, Y; Tremblay, H; Boucher, I; Neugebauer, W A; Brzezinski, R

2000-08-18

Based on the crystal structure of chitosanase from Streptomyces sp. N174, we have calculated theoretical pK(a) values of the ionizable groups of this protein using a combination of the boundary element method and continuum electrostatics. The pK(a) value obtained for Arg(205), which is located in the catalytic cleft, was abnormally high (>20.0), indicating that the guanidyl group may interact strongly with nearby charges. Chitosanases possessing mutations in this position (R205A, R205H, and R205Y), produced by Streptomyces lividans expression system, were found to have less than 0.3% of the activity of the wild type enzyme and to possess thermal stabilities 4-5 kcal/mol lower than that of the wild type protein. In the crystal structure, the Arg(205) side chain is in close proximity to the Asp(145) side chain (theoretical pK(a), -1.6), which is in turn close to the Arg(190) side chain (theoretical pK(a), 17.7). These theoretical pK(a) values are abnormal, suggesting that both of these residues may participate in the Arg(205) interaction network. Activity and stability experiments using Asp(145)- and Arg(190)-mutated chitosanases (D145A and R190A) provide experimental data supporting the hypothesis derived from the theoretical pK(a) data and prompt the conclusion that Arg(205) forms a strong interaction network with Asp(145) and Arg(190) that stabilizes the catalytic cleft.

Corporate prediction models, ratios or regression analysis?

NARCIS (Netherlands)

Bijnen, E.J.; Wijn, M.F.C.M.

1994-01-01

The models developed in the literature with respect to the prediction of a company s failure are based on ratios. It has been shown before that these models should be rejected on theoretical grounds. Our study of industrial companies in the Netherlands shows that the ratios which are used in

Non-equilibrium Modeling of the Fe XVII 3C/3D Line Ratio in an Intense X-Ray Free-Electron Laser Excited Plasma

Science.gov (United States)

Loch, S. D.; Ballance, C. P.; Li, Y.; Fogle, M.; Fontes, C. J.

2015-03-01

Recent measurements using an X-ray Free Electron Laser (XFEL) and an Electron Beam Ion Trap at the Linac Coherent Light Source facility highlighted large discrepancies between the observed and theoretical values for the Fe xvii 3C/3D line intensity ratio. This result raised the question of whether the theoretical oscillator strengths may be significantly in error, due to insufficiencies in the atomic structure calculations. We present time-dependent spectral modeling of this experiment and show that non-equilibrium effects can dramatically reduce the predicted 3C/3D line intensity ratio, compared with that obtained by simply taking the ratio of oscillator strengths. Once these non-equilibrium effects are accounted for, the measured line intensity ratio can be used to determine a revised value for the 3C/3D oscillator strength ratio, giving a range from 3.0 to 3.5. We also provide a framework to narrow this range further, if more precise information about the pulse parameters can be determined. We discuss the implications of the new results for the use of Fe xvii spectral features as astrophysical diagnostics and investigate the importance of time-dependent effects in interpreting XFEL-excited plasmas.

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

Science.gov (United States)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

Science.gov (United States)

Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.

2018-04-01

Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.

Semileptonic Form Factor ratio Bs → Ds/B → D and Its Application to BR(Bs0 → μ+μ-)

International Nuclear Information System (INIS)

Du, Daping; DeTar, Carleton; Kronfeld, Andreas; Laiho, Jack; Meurice, Yannick; Qiu, Si-wei

2011-01-01

We present a (2+1)-flavor lattice QCD calculation of the form factor ratio between the semileptonic decays (bar B) s 0 → D s + l - (bar ν) and (bar B) 0 → D + l - (bar ν). This ratio is an important theoretical input to the hadronic determination of the B meson fragmentation fraction ratio f s /f d which enters in the measurement of BR(B s 0 → μ + μ - ). Small lattice spacings and high statistics enable us to simulate the decays with a dynamic final D meson of small momentum and reliably extract the hadronic matrix elements at nonzero recoil. We report our preliminary result for the form factor ratio at the corresponding momentum transfer of the two decays f 0 (s) (M π 2 )/f 0 (d) (M K 2 ).

Theoretical investigations on the elastic and thermodynamic properties of Ti2AlC0.5N0.5 solid solution

International Nuclear Information System (INIS)

Du, Y.L.; Sun, Z.M.; Hashimoto, H.; Barsoum, M.W.

2009-01-01

We have performed theoretical studies on the elastic and thermodynamic properties of the solid solution: Ti 2 AlC 0.5 N 0.5 . The lattice parameters, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and Debye temperature were calculated and compared with those of the end members, Ti 2 AlC and Ti 2 AlN. The temperature dependence of the bulk moduli, thermal expansion coefficient and specific heats of Ti 2 AlC 0.5 N 0.5 were obtained from the quasi-harmonic Debye model. The calculated elastic and thermodynamic properties were compared with experimental data.

Adhesion strength of Ni film on Ti substrate characterized by three-point bend test, peel test and theoretic calculation

International Nuclear Information System (INIS)

Ren, F.Z.; Liu, P.; Jia, S.G.; Tian, B.H.; Su, J.H.

2006-01-01

Electroplating was employed to fabricate the Ni film on the Ti substrate. Adhesion strength of Ni film on Ti substrate was determined using the three-point bend technique that was proposed in standard mechanics test. The experimental results demonstrate that the interface fracture energies obviously increase with the roughness of Ti substrates, and are independence with the thickness of Ni films. Moreover, the adhesion strength of Ni film on Ti substrate was also measured by peel test, and was evaluated by Miedema model of experiential electron theory. The intrinsic interface fracture energy measured by three-point bend test is reasonable agreement with that obtained by theoretical calculation of Miedema model, and is roughly comparable to that by peel test

Theoretical Issues

Energy Technology Data Exchange (ETDEWEB)

Marc Vanderhaeghen

2007-04-01

The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

Production of medical radioisotope 153Sm in the Tehran Research Reactor (TRR) through theoretical calculations and practical tests

International Nuclear Information System (INIS)

Forughi, Sh.; Hamidi, S.; Khalafi, H.; Sheibani, Sh.; Shahidi, A.

2013-01-01

Highlights: ► Production of 153 Sm isotope by neutron activation in a nuclear reactor was studied. ► Optimal parameters for weight and irradiation time were found. ► This study led to an empirical correction factor (kf). ► Kf enhanced the production procedure of the 153 Sm radioisotope. ► The results led to nearly 60% decrease in the amount of material used in the production process. - Abstract: The feasibility of producing 2000–3000 mCi 153 Sm by irradiation of 152 Sm in 5 MW TRR was studied via TRR core simulation. In this study the cross-section of 152 Sm (n,γ) 153 Sm reaction from ENDF/B library was used. The effective activation cross section for production of 153 Sm is obtained using the neutron spectra in different irradiation channel of the core. The activity of the simulated samples is calculated using the obtained fluxes and cross sections. Then samples were prepared and irradiated under different conditions and fluxes. The final production’s specific activity was measured by the standard dose calibrator ISOMED 1010. By comparison of the theoretical calculations and actual measurements, an empirical correction factor (K f ) was obtained, which is helpful in production procedure of the 153 Sm radioisotope. The optimal weight of the samples and irradiation time was studied according to the flux calculations based on the location of the sample and saturated activity calculation. In order to test the proposed conditions, samples were prepared and were irradiated under the proposed conditions. According to the compared results with the initial irradiation condition, the new proposed sample which weighed 4 mg of Sm 2 O 3 is acceptable for the labeling, therefore this study led to nearly 60% decrease in the amount of material used in the production process

A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

Science.gov (United States)

Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

2018-04-01

The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

Science.gov (United States)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Measurement of transparency ratios for protons from short-range correlated pairs

Science.gov (United States)

Hen, O.; Hakobyan, H.; Shneor, R.; Piasetzky, E.; Weinstein, L. B.; Brooks, W. K.; May-Tal Beck, S.; Gilad, S.; Korover, I.; Beck, A.; Adhikari, K. P.; Aghasyan, M.; Amaryan, M. J.; Anefalos Pereira, S.; Arrington, J. R.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Biselli, A. S.; Bono, J.; Boiarinov, S.; Briscoe, W. J.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fleming, J. A.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guo, L.; Hafidi, K.; Harrison, N.; Heddle, D.; Hicks, K.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, A.; Klein, F. J.; Koirala, S.; Kubarovsky, A.; Kubarovsky, V.; Kuhn, S. E.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Martinez, D.; Mayer, M.; McKinnon, B.; Mineeva, T.; Mokeev, V.; Montgomery, R. A.; Moutarde, H.; Munevar, E.; Munoz Camacho, C.; Mustapha, B.; Nadel-Turonski, P.; Nasseripour, R.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Park, S.; Pasyuk, E.; Phelps, E.; Phillips, J. J.; Pisano, S.; Pivnyuk, N.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Puckett, A. J. R.; Raue, B. A.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Strauch, S.; Taiuti, M.; Tang, W.; Taylor, C. E.; Tian, Ye; Tkachenko, S.; Ungaro, M.; Vernarsky, B.; Vlassov, A.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D. P.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhang, J.; Zheng, X.; Zonta, I.

2013-05-01

Nuclear transparency, Tp (A), is a measure of the average probability for a struck proton to escape the nucleus without significant re-interaction. Previously, nuclear transparencies were extracted for quasi-elastic A (e ,e‧ p) knockout of protons with momentum below the Fermi momentum, where the spectral functions are well known. In this Letter we extract a novel observable, the transparency ratio, Tp (A) /Tp(12 C), for knockout of high-missing-momentum protons from the breakup of short-range correlated pairs (2N-SRC) in Al, Fe and Pb nuclei relative to C. The ratios were measured at momentum transfer Q2 ⩾ 1.5(GeV /c) 2 and xB ⩾ 1.2 where the reaction is expected to be dominated by electron scattering from 2N-SRC. The transparency ratios of the knocked-out protons coming from 2N-SRC breakup are 20-30% lower than those of previous results for low missing momentum. They agree with Glauber calculations and agree with renormalization of the previously published transparencies as proposed by recent theoretical investigations. The new transparencies scale as A - 1 / 3, which is consistent with dominance of scattering from nucleons at the nuclear surface.

Branching ratios of radiative transitions in O VI

International Nuclear Information System (INIS)

Sur, Chiranjib; Chaudhuri, Rajat K

2007-01-01

We study the branching ratios of the allowed and forbidden radiative transitions among the first few (9) fine structure levels of O VI using relativistic coupled-cluster theory. We find irregular patterns for a number of transitions within n-complexes with n ≤ 4. We have used the existing values of the allowed electric dipole (E1) transition as a benchmark of our theory. Good agreement with the existing values establish accuracies of not only the theoretical method but the basis function as well. In general, the electric quadrupole (E2) transition probabilities are greater in magnitude than magnetic dipole (M1) transition probabilities, whereas for medium atomic transition frequencies they are of the same order of magnitude. On the other hand, if the transitions involved are in between two fine-structure components of the same term, then the M1 transition probability is more probable than that of E2. The results presented here in tabular and graphical form are compared with the available theoretical and observed data. Graphical analysis helps to understand the trends of electric and magnetic transitions for the decay channels presented here. Our calculated values of the lifetimes of the excited states are in very good agreement with the available results

Practical versus theoretical domestic energy consumption for space heating

International Nuclear Information System (INIS)

Audenaert, A.; Briffaerts, K.; Engels, L.

2011-01-01

Methods to calculate the theoretical energy consumption consider several things: the number of degree days per year that need to be compensated by heating, the characteristics of the dwelling, the number of occupants and the characteristics of the installation for space heating and sanitary hot water. However, these methods do not take into account consumer behaviour, which may affect the actual consumption. The theoretical calculation methods are based on assumptions and use a number of standardized parameters. The difference between the actual and the theoretical energy consumption, and the impact of the residents' behaviour on energy consumption, is analysed by means of a literature study and a practical research. An energy advice procedure (EAP) audit is executed in five dwellings, as well as a survey regarding the energy related behaviour of the households. The theoretically calculated consumption is compared with the billed actual energy consumption of the families. The results show some problems with the current procedure and give some options to improve it. Some research needs are identified to gain more insights in the influence of different behavioural factors on the actual energy use for heating. - Highlights: → The energy advice procedure (EAP) calculates the energy use for heating in dwellings. → Calculations are compared with the real energy use for 5 dwellings. → A survey on the occupants' behaviour is used to interpret the observed differences. → Default values used in the EAP can be very different from the observed behaviour.

Practical versus theoretical domestic energy consumption for space heating

Energy Technology Data Exchange (ETDEWEB)

Audenaert, A., E-mail: amaryllis.audenaert@artesis.be [Department of Applied Engineering: Construction, Artesis University College of Antwerp, Paardenmarkt 92, B-2000 Antwerp (Belgium); Department of Environment, Technology and Technology Management, University of Antwerp, Prinsstraat 13, B-2000 Antwerp (Belgium); Briffaerts, K. [Unit Transition Energy and Environment, VITO NV, Boeretang 200, B-2400 Mol (Belgium); Engels, L. [Department of Applied Engineering: Construction, Artesis University College of Antwerp, Paardenmarkt 92, B-2000 Antwerp (Belgium)

2011-09-15

Methods to calculate the theoretical energy consumption consider several things: the number of degree days per year that need to be compensated by heating, the characteristics of the dwelling, the number of occupants and the characteristics of the installation for space heating and sanitary hot water. However, these methods do not take into account consumer behaviour, which may affect the actual consumption. The theoretical calculation methods are based on assumptions and use a number of standardized parameters. The difference between the actual and the theoretical energy consumption, and the impact of the residents' behaviour on energy consumption, is analysed by means of a literature study and a practical research. An energy advice procedure (EAP) audit is executed in five dwellings, as well as a survey regarding the energy related behaviour of the households. The theoretically calculated consumption is compared with the billed actual energy consumption of the families. The results show some problems with the current procedure and give some options to improve it. Some research needs are identified to gain more insights in the influence of different behavioural factors on the actual energy use for heating. - Highlights: > The energy advice procedure (EAP) calculates the energy use for heating in dwellings. > Calculations are compared with the real energy use for 5 dwellings. > A survey on the occupants' behaviour is used to interpret the observed differences. > Default values used in the EAP can be very different from the observed behaviour.

Theoretical Consolidation of Acoustic Dissipation

Science.gov (United States)

Casiano, M. J.; Zoladz, T. F.

2012-01-01

In many engineering problems, the effects of dissipation can be extremely important. Dissipation can be represented by several parameters depending on the context and the models that are used. Some examples of dissipation-related parameters are damping ratio, viscosity, resistance, absorption coefficients, pressure drop, or damping rate. This Technical Memorandum (TM) describes the theoretical consolidation of the classic absorption coefficients with several other dissipation parameters including linearized resistance. The primary goal of this TM is to theoretically consolidate the linearized resistance with the absorption coefficient. As a secondary goal, other dissipation relationships are presented.

On/off ratio enhancement in single-walled carbon nanotube field-effect transistor by controlling network density via sonication

Science.gov (United States)

Jang, Ho-Kyun; Choi, Jun Hee; Kim, Do-Hyun; Kim, Gyu Tae

2018-06-01

Single-walled carbon nanotube (SWCNT) is generally used as a networked structure in the fabrication of a field-effect transistor (FET) since it is known that one-third of SWCNT is electrically metallic and the remains are semiconducting. In this case, the presence of metallic paths by metallic SWCNT (m-SWCNT) becomes a significant technical barrier which hinders the networks from achieving a semiconducting behavior, resulting in a low on/off ratio. Here, we report on an easy method of controlling the on/off ratio of a FET where semiconducting SWCNT (s-SWCNT) and m-SWCNT constitute networks between source and drain electrodes. A FET with SWCNT networks was simply sonicated under water to control the on/off ratio and network density. As a result, the FET having an almost metallic behavior due to the metallic paths by m-SWCNT exhibited a p-type semiconducting behavior. The on/off ratio ranged from 1 to 9.0 × 104 along sonication time. In addition, theoretical calculations based on Monte-Carlo method and circuit simulation were performed to understand and explain the phenomenon of a change in the on/off ratio and network density by sonication. On the basis of experimental and theoretical results, we found that metallic paths contributed to a high off-state current which leads to a low on/off ratio and that sonication formed sparse SWCNT networks where metallic paths of m-SWCNT were removed, resulting in a high on/off ratio. This method can open a chance to save the device which has been considered as a failed one due to a metallic behavior by a high network density leading to a low on/off ratio.

Shock tube measurements of the branching ratios of propene + OH -> products

KAUST Repository

Khaled, Fathi

2014-07-25

Absolute rate coefficients for the reaction of OH radical with propene (C3H6) and five deutrated isotopes, propene-1-d1 (CDHCHCH3), propene-1,1-d2 (CD2CHCH3), propene-2-d1 (CH2CDCH3), propene-3,3,3-d3 (CH2CHCD3), and propene-d6 (C3D6), were measured in a shock tube behind reflected shock conditions over the temperature range of 812 K – 1460 K and pressures near 1 atm. The reaction progress was followed by monitoring OH radical near 306.7 nm using UV laser absorption. The first experimental measurements for the branching ratio of the title reaction are reported and compared with theoretical calculations. The allylic H atom abstraction of propene by OH radicals was found to be the most dominant reaction pathway followed by propen-1-yl and propen-2-yl channels over the entire temperature range of this study which is in line with theoretical predictions. Arrhenius parameters for various site-specific rate coefficients are provided for kinetic modeling.

Influence of skew rays on the sensitivity and signal-to-noise ratio of a fiber-optic surface-plasmon-resonance sensor: a theoretical study

International Nuclear Information System (INIS)

Dwivedi, Yogendra S.; Sharma, Anuj K.; Gupta, Banshi D.

2007-01-01

We have theoretically analyzed the influence of skew rays on the performance of a fiber-optic sensor based on surface plasmon resonance. The performance of the sensor has been evaluated in terms of its sensitivity and signal-to-noise ratio (SNR). The theoretical model for skewness dependence includes the material dispersion in fiber cores and metal layers, simultaneous excitation of skew rays, and meridional rays in the fiber core along with all guided rays launching from a collimated light source. The effect of skew rays on the SNR and the sensitivity of the sensor with two different metals has been compared. The same comparison is carried out for the different values of design parameters such as numerical aperture, fiber core diameter, and the length of the surface-plasmon-resonance (SPR)active sensing region. This detailed analysis for the effect of skewness on the SNR and the sensitivity of the sensor leads us to achieve the best possible performance from a fiber-optic SPR sensor against the skewness in the optical fiber

Concerning the problem of polygraphic wire calculation: theoretical aspects, software, practical implementation

Directory of Open Access Journals (Sweden)

Selkina A. V.

2016-05-01

Full Text Available the article analyzes the problems arising while organizing the workflow in printing companies. We suggest to address these problems by means of implementing computer-based accounting systems. Online and offline calculators used by printing enterprises for accounting are discussed. The author outlined the functional and specified requirements to such software. They were considered in the calculation module of accounting polygraphic wire used for block bonding. The software allows to increase the calculation process speed, to reduce the amount of errors in calculation and to decrease the labour intensity of the accounting process.

Experimental Investigation and Theoretical Modeling of Nanosilica Activity in Concrete

Directory of Open Access Journals (Sweden)

Han-Seung Lee

2014-01-01

Full Text Available This paper presents experimental investigations and theoretical modeling of the hydration reaction of nanosilica blended concrete with different water-to-binder ratios and different nanosilica replacement ratios. The developments of chemically bound water contents, calcium hydroxide contents, and compressive strength of Portland cement control specimens and nanosilica blended specimens were measured at different ages: 1 day, 3 days, 7 days, 14 days, and 28 days. Due to the pozzolanic reaction of nanosilica, the contents of calcium hydroxide in nanosilica blended pastes are considerably lower than those in the control specimens. Compared with the control specimens, the extent of compressive strength enhancement in the nanosilica blended specimens is much higher at early ages. Additionally, a blended cement hydration model that considers both the hydration reaction of cement and the pozzolanic reaction of nanosilica is proposed. The properties of nanosilica blended concrete during hardening were evaluated using the degree of hydration of cement and the reaction degree of nanosilica. The calculated chemically bound water contents, calcium hydroxide contents, and compressive strength were generally consistent with the experimental results.

A novel lattice energy calculation technique for simple inorganic crystals

Energy Technology Data Exchange (ETDEWEB)

Kaya, Cemal [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Banerjee, Priyabrata [Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Durgapur 713209 (India)

2017-01-01

In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.

Theoretical Calculation and Validation of the Water Vapor Continuum Absorption

Science.gov (United States)

Ma, Qiancheng; Tipping, Richard H.

1998-01-01

The primary objective of this investigation is the development of an improved parameterization of the water vapor continuum absorption through the refinement and validation of our existing theoretical formalism. The chief advantage of our approach is the self-consistent, first principles, basis of the formalism which allows us to predict the frequency, temperature and pressure dependence of the continuum absorption as well as provide insights into the physical mechanisms responsible for the continuum absorption. Moreover, our approach is such that the calculated continuum absorption can be easily incorporated into satellite retrieval algorithms and climate models. Accurate determination of the water vapor continuum is essential for the next generation of retrieval algorithms which propose to use the combined constraints of multi-spectral measurements such as those under development for EOS data analysis (e.g., retrieval algorithms based on MODIS and AIRS measurements); current Pathfinder activities which seek to use the combined constraints of infrared and microwave (e.g., HIRS and MSU) measurements to improve temperature and water profile retrievals, and field campaigns which seek to reconcile spectrally-resolved and broad-band measurements such as those obtained as part of FIRE. Current widely used continuum treatments have been shown to produce spectrally dependent errors, with the magnitude of the error dependent on temperature and abundance which produces errors with a seasonal and latitude dependence. Translated into flux, current water vapor continuum parameterizations produce flux errors of order 10 W/ml, which compared to the 4 W/m' magnitude of the greenhouse gas forcing and the 1-2 W/m' estimated aerosol forcing is certainly climatologically significant and unacceptably large. While it is possible to tune the empirical formalisms, the paucity of laboratory measurements, especially at temperatures of interest for atmospheric applications, preclude tuning

Feeding biomechanics and theoretical calculations of bite force in bull sharks (Carcharhinus leucas) during ontogeny.

Science.gov (United States)

Habegger, Maria L; Motta, Philip J; Huber, Daniel R; Dean, Mason N

2012-12-01

Evaluations of bite force, either measured directly or calculated theoretically, have been used to investigate the maximum feeding performance of a wide variety of vertebrates. However, bite force studies of fishes have focused primarily on small species due to the intractable nature of large apex predators. More massive muscles can generate higher forces and many of these fishes attain immense sizes; it is unclear how much of their biting performance is driven purely by dramatic ontogenetic increases in body size versus size-specific selection for enhanced feeding performance. In this study, we investigated biting performance and feeding biomechanics of immature and mature individuals from an ontogenetic series of an apex predator, the bull shark, Carcharhinus leucas (73-285cm total length). Theoretical bite force ranged from 36 to 2128N at the most anterior bite point, and 170 to 5914N at the most posterior bite point over the ontogenetic series. Scaling patterns differed among the two age groups investigated; immature bull shark bite force scaled with positive allometry, whereas adult bite force scaled isometrically. When the bite force of C. leucas was compared to those of 12 other cartilaginous fishes, bull sharks presented the highest mass-specific bite force, greater than that of the white shark or the great hammerhead shark. A phylogenetic independent contrast analysis of anatomical and dietary variables as determinants of bite force in these 13 species indicated that the evolution of large adult bite forces in cartilaginous fishes is linked predominantly to the evolution of large body size. Multiple regressions based on mass-specific standardized contrasts suggest that the evolution of high bite forces in Chondrichthyes is further correlated with hypertrophication of the jaw adductors, increased leverage for anterior biting, and widening of the head. Lastly, we discuss the ecological significance of positive allometry in bite force as a possible

Moderating ratio parameter evaluation for different materials by means of Monte Carlo calculations and reactivity direct measurements

International Nuclear Information System (INIS)

Borio, A.; Cagnazzo, M.; Marchetti, F.; Pappalardo, P.; Salvini, A.

2004-01-01

The aim of this work is to determine moderating properties of different materials (water, graphite, perfluoropolyethers), in particular the slowing down power (SDP) and the moderating ratio (MR), defined as SDP =ξΣ S and MR=ξΣ S /Σ A , where Σ S and Σ A represent the macroscopic scattering and absorption cross section, respectively, and ξ is the average logarithmic energy loss per collision. Slowing-down power indicates how rapidly a neutron will slow down in the material, but it does not fully explain the effectiveness of the material as a moderator. In fact, a material can slow down neutrons with high efficiency because of its big Σ S , but it can be a poor moderator because with high probability it also absorbs neutrons. Thus, the most complete measure of the effectiveness of a moderator is the moderating ratio parameter which takes into account also the absorption effects: the bigger is the moderating ratio values, the more effectively the material performs as a moderator. The first part of the work consisted in the comparison between the SDP and MR parameter evaluated for different materials by means of Monte Carlo simulations and by means of calculations based on their definition formula (they are developed from knowledge of material composition and of microscopic cross section σ i (derived from literature)). It was found that this comparison showed a good agreement with errors less than 10 %. Thus the Monte Carlo code seems to be a good support for the calculation of the moderating parameters, particularly useful when the materials are compounds of many elements. The second part of the work was dedicated to correlate the materials' MR values with the measured variation of reactivity induced by the insertion of the materials in the core of TRIGA Mark II reactor of the University of Pavia. This is possible by definition of a new parameter for the measure. This parameter, named S, depends on the total weight of the sample inserted in the reactor core

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Directory of Open Access Journals (Sweden)

Fuda Guo

2016-01-01

Full Text Available The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT. The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G validate that InZr3 has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness of α-In3Zr is higher than the other In-Zr compounds.

Ab initio calculation of the interaction potentials of helium, neon, and methane as well as theoretical studies on their thermophysical properties and those of water vapor

International Nuclear Information System (INIS)

Hellmann, Robert

2009-01-01

Thermophysical properties of the pure gases helium, neon, methane and water vapor were calculated for low densities over wide temperature ranges. Statistical thermodynamics was used for the determination of the pressure virial coefficients. The kinetic theory of gases was utilized for the calculation of the transport and relaxation properties. So far kinetic theory was limited to linear molecules and has now been extended to molecules of arbitrary geometry to enable calculations on methane and water vapor. The interaction potentials, which are needed for all computations, were determined for helium, neon and methane from the supermolecular approach using quantum chemical ab initio methods. For water the interaction potentials were taken from the literature. The calculated values of the thermophysical properties for the four gases show very good agreement with the best experimental data. At very low and very high temperatures the theoretical values are more accurate than experimental data. (orig.)

Revision of standard molar enthalpies of formation of glycine and L-alanine in the gaseous phase on the basis of theoretical calculations

International Nuclear Information System (INIS)

Dorofeeva, Olga V.; Ryzhova, Oxana N.

2009-01-01

The standard molar enthalpies of formation of urea, glycine, and L-alanine in the gaseous phase at 298.15 K were calculated by the high-level Gaussian-3X method. The agreement with the available experimental data is very good for urea and glycine and, thus, supports the high accuracy of calculated values. A significant discrepancy between theoretical and experimental enthalpy of formation values for L-alanine provides a reason to reconsider the experimental data previously used to derive the standard molar enthalpy of formation of L-alanine in the gaseous phase at 298.15 K. To obtain a more reliable value of enthalpy of sublimation at 298.15 K, the heat capacity values of gaseous L-alanine were calculated by standard statistical thermodynamics formulae using molecular parameters determined from B3LYP/cc-pVTZ calculations. With the obtained value of C p,m 0 (L-alanine, g, 298.15 K) = 112.6 ± 4.0 J . K -1 . mol -1 the original published experimental values of enthalpy of sublimation of L-alanine were readjusted to the reference temperature: Δ cr g H m (L-alanine, 298.15 K) = 135.2 ± 2.0 kJ . mol -1 . This value, together with the experimental enthalpy of formation of solid L-alanine, Δ f H m 0 (L-alanine, cr, 298.15 K) = -560.0 ± 1.0 kJ . mol -1 [S.N. Ngauv, R. Sabbah, M. Laffitte, Thermochim. Acta 20 (1977) 371-380; I. Contineanu, D.I. Marchidan, Rev. Roum. Chim. 29 (1984) 43-48], gives a new value for the enthalpy of formation of L-alanine in the gaseous phase, Δ f H m 0 (L-alanine, g, 298.15 K) = -424.8 ± 2.0 kJ . mol -1 , which is in good agreement with our theoretical G3X result, -427.6 ± 4.0 kJ . mol -1 . The same procedure for glycine allowed us to improve the literature value of the enthalpy of formation for this compound, Δ f H m 0 (glycine, g, 298.15 K) = -393.7 ± 1.5 kJ . mol -1 . As a result a set of self-consistent thermochemical data for glycine and L-alanine is proposed

THEORETICAL AND PRACTICAL CONSIDERATIONS REGARDING THE COST CALCULATION USING DIRECT COSTING

Directory of Open Access Journals (Sweden)

Cristina Aurora, Bunea-Bontaş

2012-01-01

Full Text Available The definition of the cost of production as applied to inventories refers to the acquisition and production cost, and its determination involves many considerations. This article emphasizes a comparative approach of the calculation of production cost under direct costing and absorption costing, and examines the impact of using these calculation systems on the financial performance of the companies presented in the income statement.

Combined slope ratio analysis and linear-subtraction: An extension of the Pearce ratio method

Science.gov (United States)

De Waal, Sybrand A.

1996-07-01

A new technique, called combined slope ratio analysis, has been developed by extending the Pearce element ratio or conserved-denominator method (Pearce, 1968) to its logical conclusions. If two stoichiometric substances are mixed and certain chemical components are uniquely contained in either one of the two mixing substances, then by treating these unique components as conserved, the composition of the substance not containing the relevant component can be accurately calculated within the limits allowed by analytical and geological error. The calculated composition can then be subjected to rigorous statistical testing using the linear-subtraction method recently advanced by Woronow (1994). Application of combined slope ratio analysis to the rocks of the Uwekahuna Laccolith, Hawaii, USA, and the lavas of the 1959-summit eruption of Kilauea Volcano, Hawaii, USA, yields results that are consistent with field observations.

Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint

Science.gov (United States)

Karabulut, Sedat; Namli, Hilmi; Leszczynski, Jerzy

2013-08-01

Molecular structures of stable tautomers of dimedone [5,5-dimethyl-cyclohexane-1,3-dione ( 1) and 3-hydroxy-5,5-dimethylcyclohex-2-enone ( 2)] were optimized and vibrational frequencies were calculated in five different organic solvents (dimethylsulfoxide, methanol, acetonitrile, dichloromethane and chloroform). Geometry optimizations and harmonic vibrational frequency calculations were performed at DFT 6-31+G(d,p), DFT 6-311++G(2d,2p), MP2 6-311++G (2d,2p) and MP2 aug-cc-pVDZ levels for both stable forms of dimedone. Experimental FT-IR spectra of dimedone have also been recorded in the same solvents. A new approach was developed in order to determine tautomers' ratio using both experimental and theoretical data in Lambert-Beer equation. Obtained results were compared with experimental results published in literature. It has been concluded that while DFT 6-31+G(d,p) method provides accurate enol ratio in DMSO, MeOH, and DCM, in order to obtain accurate results for the other solvents the MP2 aug-cc-pVDZ level calculations should be used for CH3CN and CHCl3 solutions.

NMR investigation and theoretical calculations of the solvent effect on the conformation of valsartan

Science.gov (United States)

Chashmniam, Saeed; Tafazzoli, Mohsen

2017-11-01

Structure and conformational properties of valsartan were studied by advanced NMR techniques and quantum calculation methods. Potential energy scanning using B3LYP/6-311++g** and B3LYP-D3/6-311++g** methods were performed and four conformers (V1-V4) at minimum points of PES diagram were observed. According to the NMR spectra in acetone-d6, there are two conformers (M and m) with m/M = 0.52 ratio simultaneously and energy barriers of the two conformers were predicted from chemical shifts and multiplicities. While, intramolecular hydrogen bond at tetrazole ring and carboxylic groups prevent the free rotation on N6sbnd C11 bond in M-conformer, this bond rotates freely in m-conformer. On the other hand, intramolecular hydrogen bond at carbonyl and carboxylic acid can be observed at m-conformer. So, different intramolecular hydrogen bond is the reason for the stability of both M and m structures. Quite interestingly, 1H NMR spectra in CDCl3 show two distinct conformers (N and n) with unequal ratio which are differ from M-m conformers. Also, intramolecular hydrogen bond seven-member ring involving five-membered tetrazole ring and carboxylic acid group observed in both N and n-conformers Solvent effect, by using a set of polar and non-polar solvents including DMSO-d6, methanol-d4, benzene-d6, THF-d8, nitromethane-d3, methylene chloride-d2 and acetonitrile-d3 were investigated. NMR parameters include chemical shifts and spin-spin coupling constants were obtained from a set of 2D NMR spectra (H-H COSY, HMQC and HMBC). For this purpose, several DFT functionals from LDA, GGA and hybrid categories were used which the hybrid method showed better agreement with experiment values.

A theoretical model of air and steam co-injection to prevent the downward migration of DNAPLs during steam-enhanced extraction

Science.gov (United States)

Kaslusky, Scott F.; Udell, Kent S.

2002-04-01

When steam is injected into soil containing a dense volatile non-aqueous phase liquid contaminant the DNAPL vaporized within the heated soil region condenses and accumulates ahead of the steam condensation front. If enough DNAPL accumulates, gravitational forces can overcome trapping forces allowing the liquid contaminant to flow downward. By injecting air with steam, a portion of the DNAPL vapor remains suspended in equilibrium with the air, decreasing liquid contaminant accumulation ahead of the steam condensation front, and thus reducing the possibility of downward migration. In this work, a one-dimensional theoretical model is developed to predict the injection ratio of air to steam that will prevent the accumulation of volatile DNAPLs. The contaminated region is modeled as a one-dimensional homogeneous porous medium with an initially uniform distribution of a single component contaminant. Mass and energy balances are combined to determine the injection ratio of air to steam that eliminates accumulation of the contaminant ahead of the steam condensation front, and hence reduces the possibility of downward migration. The minimum injection ratio that eliminates accumulation is defined as the optimum injection ratio. Example calculations are presented for three DNAPLs, carbon tetrachloride (CCl 4), trichloroethylene (TCE), and perchloroethylene (PCE). The optimum injection ratio of air to steam is shown to depend on the initial saturation and the volatility of the liquid contaminant. Numerical simulation results are presented to validate the model, and to illustrate downward migration for ratios less than optimum. Optimum injection ratios determined from numerical simulations are shown to be in good agreement with the theoretical model.

Neutron-proton matrix element ratios of 21+ states in 58,60,62,64Ni

International Nuclear Information System (INIS)

Antalik, R.

1989-01-01

The neutron-proton matrix element ratios (η) for 2 1 + states of even Ni isotopes are investigated within the framework of the shell model quasiparticle random-phase approximation. The special attention is devoted to the dependence of η ratios on the radial neutron and proton ground-state density-distribution differences (Δ np ). This dependence is found to be about 0.5Δ np . The theoretical η ratios are 14-23% greater than the hydrodynamical limit. The theoretical Δ np dependence of η ratios enable us to understand the empirical η ratio results. 20 refs.; 2 figs.; 2 tabs

Calculated Low-Speed Steady and Time-Dependent Aerodynamic Derivatives for Some Airfoils Using a Discrete Vortex Method

Science.gov (United States)

Riley, Donald R.

2015-01-01

This paper contains a collection of some results of four individual studies presenting calculated numerical values for airfoil aerodynamic stability derivatives in unseparated inviscid incompressible flow due separately to angle-of-attack, pitch rate, flap deflection, and airfoil camber using a discrete vortex method. Both steady conditions and oscillatory motion were considered. Variables include the number of vortices representing the airfoil, the pitch axis / moment center chordwise location, flap chord to airfoil chord ratio, and circular or parabolic arc camber. Comparisons with some experimental and other theoretical information are included. The calculated aerodynamic numerical results obtained using a limited number of vortices provided in each study compared favorably with thin airfoil theory predictions. Of particular interest are those aerodynamic results calculated herein (such as induced drag) that are not readily available elsewhere.

Theoretical Calculations on Sediment Transport on Titan, and the Possible Production of Streamlined Forms

Science.gov (United States)

Burr, D. M.; Emery, J. P.; Lorenz, R. D.

2005-01-01

The Cassini Imaging Science System (ISS) has been returning images of Titan, along with other Saturnian satellites. Images taken through the 938 nm methane window see down to Titan's surface. One of the purposes of the Cassini mission is to investigate possible fluid cycling on Titan. Lemniscate features shown recently and radar evidence of surface flow prompted us to consider theoretically the creation by methane fluid flow of streamlined forms on Titan. This follows work by other groups in theoretical consideration of fluid motion on Titan's surface.

Theoretical analysis and numerical simulation of electromagnetic parameters of Fe-C coaxial single fiber

Energy Technology Data Exchange (ETDEWEB)

Xie, Wei, E-mail: cslggncl@163.com [Key Laboratory of Safety Design and Reliability Technology for Engineering Vehicle, Hunan Province, Changsha University of Science and Technology, Changsha 410114 (China); Hunan Province Higher Education Key Laboratory of Modeling and Monitoring on the Near-Earth Electromagnetic Environments, Changsha University of Science & Technology, Changsha 410114 (China); College of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073 (China); Chemical and Biomolecular Engineering Department, University of Tennessee, Knoxville, TN 37996 (United States); Zhu, Xukun; Kuang, Jiacai [Key Laboratory of Safety Design and Reliability Technology for Engineering Vehicle, Hunan Province, Changsha University of Science and Technology, Changsha 410114 (China); Hunan Province Higher Education Key Laboratory of Modeling and Monitoring on the Near-Earth Electromagnetic Environments, Changsha University of Science & Technology, Changsha 410114 (China); Yi, Shihe; Cheng, Haifeng [College of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073 (China); Guo, Zhanhu; He, Qingliang [Chemical and Biomolecular Engineering Department, University of Tennessee, Knoxville, TN 37996 (United States)

2017-06-15

Highlights: • Theoretical formula and calculation results of effective permeability and effective permittivity of the Fe-C coaxial fiber are obtained based on the Maxwell equation. • The coaxial fiber has stronger anisotropy and better electromagnetic dissipation performance than the hollow carbon fiber and solid iron fiber with the same volume content. • Greater conductivity, larger aspect ratio, thin iron shell play important roles to improve the electromagnetic matching ability and microwave attenuation for the Fe-C coaxial fibers. - Abstract: Based on the Maxwell equation, the electromagnetic model in the coaxial fiber was described. The interaction with electromagnetic wave was analysed and the theoretical formula of axial permeability (μ{sub ∥}), axial permittivity (ε{sub ∥}), radial permeability (μ{sub ⊥}) and radial permittivity (ε{sub ⊥}) of Fe-C coaxial fiber were derived, and the demagnetization factor (N) of fibrous material was revised. Calculation results indicate that the composite fiber has stronger anisotropy and better EM dissipation performance than the hollow carbon fiber and solid iron fiber with the same volume content. These properties can be enhanced through increasing aspect ratio and carbon content. The μ{sub ‖} is 5.18-4.46i, μ{sub ⊥} is 2.58-0.50i, ε{sub ∥} is 7.63-6.97i, and ε{sub ⊥} is 1.98-0.15i when the electromagnetic wave frequency is 5 GHz with the outer diameter of 0.866 μm, inner diameter of 0.500 μm, and length of 20 μm. The maximum of the imaginary part of μ{sub ∥} and ε{sub ∥} are much larger than that of μ{sub ⊥} and ε{sub ⊥} when the structural parameters change, and the maximum of μ{sub ∥} and ε{sub ∥} can reach 6.429 and 23.59. Simulation results show that greater conductivity, larger aspect ratio, thin iron shell play important roles to improve the electromagnetic matching ability and microwave attenuation for the Fe-C coaxial fibers.

Investigation of L X-ray intensity ratios in Pt induced by proton collisions

International Nuclear Information System (INIS)

Kaur, Manpuneet; Kaur, Mandeep; Mohan, Harsh; Jain, Arvind Kumar; Singh, Parjit S.; Vohra, Neelam; Sharma, Sunita

2015-01-01

A survey of literature on L X-ray parameters inspires us for taking up the present investigation. These parameters are useful to study atomic properties. In view of this, we report L X-ray intensity ratios for Pt, namely, L ℓ / L α , L β / L α and L γ / L α with proton collisions over the energy range 260 - 400 keV with an interval of 20 keV. The intention of research presented in this paper is to explore their energy dependence and comparison with theoretical calculations. These analyses will yield a data in the low energy region which assist in better clarity of proton induced X-ray emission phenomenon

A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin

DEFF Research Database (Denmark)

Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger

2013-01-01

. In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...... for the calculation of IR spectra. Conformational analysis confirmed that the optimized structures were suitable for the theoretical prediction of the spectra. Vibrational modes from the calculation could be matched with experimentally observed spectra for crystalline and amorphous NAP and IND, and it could be shown...... that both drugs exist as homodimers in their respective individual amorphous form. With the results from the experimental single amorphous drugs and theoretical homodimers, a detailed analysis of the experimental co-amorphous and theoretical heterodimer spectra was performed and evaluated. It is suggested...

Torsional energy levels of CH3OH+/CH3OD+/CD3OD+ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations

International Nuclear Information System (INIS)

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-01-01

The torsional energy levels of CH 3 OH + , CH 3 OD + , and CD 3 OD + have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH 3 OH, CH 3 OD, and CD 3 OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm −1 , which is about half of that of the neutral (340 cm −1 ). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C–O stretch vibrational energy level for CD 3 OD + has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C–O stretch vibration indicate a strong torsion-vibration coupling

Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

Science.gov (United States)

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-10-14

The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.

Research in theoretical nuclear physics

International Nuclear Information System (INIS)

Udagawa, T.

1993-11-01

This report describes the accomplishments in basic research in nuclear physics carried out by the theoretical nuclear physics group in the Department of Physics at the University of Texas at Austin, during the period of November 1, 1992 to October 31, 1993. The work done covers three separate areas, low-energy nuclear reactions, intermediate energy physics, and nuclear structure studies. Although the subjects are thus spread among different areas, they are based on two techniques developed in previous years. These techniques are a powerful method for continuum-random-phase-approximation (CRPA) calculations of nuclear response and the breakup-fusion (BF) approach to incomplete fusion reactions, which calculation on a single footing of various incomplete fusion reaction cross sections within the framework of direct reaction theories. The approach was developed as a part of a more general program for establishing an approach to describing all different types of nuclear reactions, i.e., complete fusion, incomplete fusion and direct reactions, in a systematic way based on single theoretical framework

Mechanical properties of layered oxysulfide CaZnOS from first principle calculations

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zhi-Jun [Department of Physics, Dongguk University, Pildong-ro, Choong-gu, Seoul, 100-715 (Korea, Republic of); Feng, Ang [Key Laboratory of Transparent Opto-Functional Inorganic Materials of Chinese Academy of Sciences, Shanghai Institute of Ceramics, Shanghai, 200050 (China); Zhang, Shao-Lin; Zhang, Wei-Bin [Department of Physics, Dongguk University, Pildong-ro, Choong-gu, Seoul, 100-715 (Korea, Republic of); Yang, Woochul, E-mail: wyang@dongguk.edu [Department of Physics, Dongguk University, Pildong-ro, Choong-gu, Seoul, 100-715 (Korea, Republic of)

2016-06-15

Elastic and tensile properties of mixed-anion oxysulfide CaZnOS have been theoretically investigated by first principle method of density functional theory (DFT). Elastic constants were obtained by stress–strain relationships, and bulk structure parameters including bulk modulus, shear modulus, as well as Poisson's ratio were then calculated using Voigt-Reuses-Hill (VRH) approximation. The results of shear anisotropic factors, compressibility anisotropic factor and directional Young's modulus showed that CaZnOS is almost elastically isotropic in {001} planes and maintains elastic anisotropy in {100} or {010} planes. Chemical bond anisotropy shown by Mulliken atomic charges and bond overlap populations is responsible for the elastic anisotropy behavior aforementioned. Moreover, theoretical uniaxial and biaxial tensile results showed the crystal collapsed at strain more than 12%, except in the biaxial extension where CaZnOS collapsed at strain of 7%. - Highlights: • Elastic and theoretical tensile properties of CaZnOS have been investigated by first principle method. • CaZnOS is elastically isotropic in {001} planes and maintains elastic anisotropy in {100} or {010} planes. • Mulliken atomic charges and bond overlap populations are responsible for the elastic anisotropy behavior.

Measurement of the form factor ratios in semileptonic decays of charm mesons

International Nuclear Information System (INIS)

R. Zaliznyak

1999-01-01

I have measured the form factor ratios r 2 = A 2 (0)/A 1 (0) and r V = V (0)/A 1 (0) in the semileptonic charm meson decay D + → (anti K) *0 e + ν e from data collected by the Fermilab E791 collaboration. Form factors are introduced in the calculation of the hadronic current in semileptonic decays of strange, charm, or bottom mesons, such as D + → (anti K) *0 e + ν e . Semileptonic decays provide insight into quark coupling to the W boson since the leptonic and hadronic amplitudes in the Feynman diagram for the decay are completely separate. There are no strong interactions between the final state leptons and quarks. A number of theoretical models predict the values of the form factors for D + → (anti K) *0 e + ν e , though there is a large range of predictions. E791 is a hadroproduction experiment that recorded over 20 billion interactions with a 500 GeV π - beam incident on five thin targets during the 1991-92 Fermilab fixed-target run. Approximately 3000 D + → (anti K) *0 e + ν e decays are fully reconstructed. In order to extract the form factor ratios from the data, I implement a multidimensional unbinned maximum likelihood fit with a large sample of simulated (Monte Carlo) D + → (anti K) *0 e + ν e events. The large E791 data sample provides the most precise measurement of the form factor ratios to date. The measured values for the form factor ratios are r 2 = 0.71 ± 0.08 ± 0.09 and r V = 1.84 ± 0.11 ± 0.08. These results are in good agreement with some Lattice Gauge calculations. However the agreement with quark model predictions is not as good

NMR investigation and theoretical calculations of the effect of solvent on the conformational analysis of 4',7-di-hydroxy-8-prenylflavan

Directory of Open Access Journals (Sweden)

Alcântara Antônio Flávio de Carvalho

2004-01-01

Full Text Available The NMR conformational study of 4',7-di-hydroxy-8-prenylflavan 1 was carried out in acetone-d6, DMSO-d6 and CDCl3 which enabled the proposition of three conformations, namely 1a, 1b and 1c, differing in the position of the prenyl group. Geometry optimizations performed using AM1 method showed that 1a (deltaHf = -86.2 kcal/mol is as stable as 1b (deltaHf = -85.1 kcal/mol and 1c (deltaHf = -85.4 kcal/mol. When the solvent was included, the calculations showed that the solute-solvent interactions could be explained either in the light of the electronic intermolecular delocalization or the electrostatic character between solute and solvent. Theoretical calculations (HF/6-31G*, deltaFT/BLYP/6-31G*, and deltaFT/B3LYP/6-31G* showed that the combination of these types of interactions present in each solute-solvent system, dependent on the chemical properties of the solvent, lead to different spatial arrangements of the prenyl group, which in turn determined the conformation of 1.

Calculations on seismic coupling of underground explosions in salt

International Nuclear Information System (INIS)

Heusinkveld, M.E.

1981-01-01

This report details the results of a theoretical study of seismic coupling and decoupling of underground explosions in a salt medium. A series of chemical and nuclear explosions was carried out years ago in salt domes for the Cowboy and the Dribble programs to provide experimental data on seismic coupling for both tamped explosions and explosions in cavities. The Cowboy program consisted of a series of chemical explosions, and the Dribble program consisted of the tamped nuclear Salmon event, the Sterling nuclear event in the Salmon cavity, and an associated site calibration effort. This report presents the results of extensive computer calculations, which are in satisfactory agreement with the experimental data. The calculations were extended to give general results on seismic coupling in salt. The measure of seismic coupling for most of this work was the residual reduced displacement potential (residual RDP). The decoupling associated with a shot in a cavity was expressed as the ratio of the resulting residual RDP to that of an equal-sized tamped shot

Numerical calculation of the Fresnel transform.

Science.gov (United States)

Kelly, Damien P

2014-04-01

In this paper, we address the problem of calculating Fresnel diffraction integrals using a finite number of uniformly spaced samples. General and simple sampling rules of thumb are derived that allow the user to calculate the distribution for any propagation distance. It is shown how these rules can be extended to fast-Fourier-transform-based algorithms to increase calculation efficiency. A comparison with other theoretical approaches is made.

The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations

DEFF Research Database (Denmark)

Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi

2018-01-01

We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction...... to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been...... calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site....

Supplier Contribution to Profit Calculation and Supplier’s Expense Levels

Directory of Open Access Journals (Sweden)

Danilo Dorović

2015-05-01

Full Text Available Suppliers of goods present a very important cost object for trading companiessuch as retail. There is, however, no theoretical explanation as to how to calculate a contribution to profits generated from an individual supplier. This calculation is the subject of the paper. There is no calculation that shows how goods, provided from the supplier, create profit through gross margin and how the supplier`s behavior influences the costs (like delivery terms, costs of keeping specific goods fresh…. The final costs further decrease the profit generated by suppliers. As they have long found it illogical to calculate contribution to profit from suppliers in a production company, trading companies have long ignored it, as well. The Activity Based Costing (ABC, as the up-to-date system, still does not possess the cost hierarchy for suppliers as the cost object. The aim of the paper is to present a proposal for creating the cost hierarchy for suppliers in a trade company through creating a theoretical financial model as a method. The model also offers a theoretical explanation of how to calculate the contribution from a supplier or a group of suppliers. It is based on empirically evident activities in any supermarket or hypermarket, which makes it possible to create explanatory theoretical research.

RAHAB calculation of lattice parameters for CANDU-type lattices using Monte Carlo calculations for resolved resonance capture

International Nuclear Information System (INIS)

Craig, D.S.; Festarini, G.L.

1986-07-01

The Monte Carlo code, REPC, has been used to calculate resonance reaction rates for the thermal test lattices TRX-1 and MIT-4, and for the CRNL lattices ZEEP-1, 19 UO 2 and 37 UO 2 . These reaction rates were used in the RAHAB cell code to calculate k eff , conversion ratios, and fast fission ratios, for comparison with experimental values. The calculations used the cluster geometry for the 19-, 28-, and 37-element clusters. Calculations were also made using annular representations of the cluster for comparison of the rates with those obtained using the discrete ordinate code OZMA

The role of nuclear corrections on the structure function and the EMC-ratio of deuteron

Energy Technology Data Exchange (ETDEWEB)

Nematollahi, H.; Yazdanpannah, M.M. [Shahid Bahonar University of Kerman, Faculty of Physics, Kerman (Iran, Islamic Republic of)

2017-11-15

We investigate the EMC effect in the deuteron nucleus using the quark exchange formalism and the harmonic-oscillator shell model. We first calculate the parton distribution functions (PDFs) of deuteron applying the chiral quark exchange model and also considering the shell model effect, at low Q{sup 2} scale. Then we obtain the deuteron structure function (SF) and the EMC-ratio of this nucleus. We compare the results with the available experimental data and the results of some parametrization models. It is found that the results of our completely theoretical model are in good agreement with the corresponding experimental data and the parametrized results. (orig.)

Signal-to-noise ratio measurement in parallel MRI with subtraction mapping and consecutive methods

International Nuclear Information System (INIS)

Imai, Hiroshi; Miyati, Tosiaki; Ogura, Akio; Doi, Tsukasa; Tsuchihashi, Toshio; Machida, Yoshio; Kobayashi, Masato; Shimizu, Kouzou; Kitou, Yoshihiro

2008-01-01

When measuring the signal-to-noise ratio (SNR) of an image the used parallel magnetic resonance imaging, it was confirmed that there was a problem in the application of past SNR measurement. With the method of measuring the noise from the background signal, SNR with parallel imaging was higher than that without parallel imaging. In the subtraction method (NEMA standard), which sets a wide region of interest, the white noise was not evaluated correctly although SNR was close to the theoretical value. We proposed two techniques because SNR in parallel imaging was not uniform according to inhomogeneity of the coil sensitivity distribution and geometry factor. Using the first method (subtraction mapping), two images were scanned with identical parameters. The SNR in each pixel divided the running mean (7 by 7 pixels in neighborhood) by standard deviation/√2 in the same region of interest. Using the second (consecutive) method, more than fifty consecutive scans of the uniform phantom were obtained with identical scan parameters. Then the SNR was calculated from the ratio of mean signal intensity to the standard deviation in each pixel on a series of images. Moreover, geometry factors were calculated from SNRs with and without parallel imaging. The SNR and geometry factor using parallel imaging in the subtraction mapping method agreed with those of the consecutive method. Both methods make it possible to obtain a more detailed determination of SNR in parallel imaging and to calculate the geometry factor. (author)

Half-lives for proton emission, alpha decay, cluster radioactivity, and cold fission processes calculated in a unified theoretical framework

International Nuclear Information System (INIS)

Duarte, S.B.; Tavares, O.A.P.; Guzman, F.; Dimarco, A.; Garcia, F.; Goncalves, M.

2002-01-01

Half-life values of spontaneous nuclear decay processes are presented in the framework of the Effective Liquid Drop Model (ELDM) using the combination of varying mass asymmetry shape description for the mass transfer with Werner-Wheeler's inertia coefficient V MAS /WW. The calculated half-lives of ground-state to ground-state transitions for the proton emission, alpha decay, cluster radioactivity, and cold fission processes are compared with experimental data. Results have shown that the ELDM is a very efficient model to describe these different decay processes in a same, unified theoretical framework. A Table listing the predicted half-life values, τ c is presented for all possible cases of spontaneous nuclear break-up such that -7.30 10 τ c [S] 10 (τ/τ c ) > -17.0, where τ is the total half-life of the parent nucleus. (author)

Mechanical properties of jennite: A theoretical and experimental study

Energy Technology Data Exchange (ETDEWEB)

Moon, Juhyuk, E-mail: juhyuk.moon@stonybrook.edu [Civil Engineering Program, Department of Mechanical Engineering, Stony Brook University, NY 11794 (United States); Yoon, Seyoon [School of Engineering, Kings College, University of Aberdeen, Aberdeen AB24 3UE (United Kingdom); Monteiro, Paulo J.M. [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

2015-05-15

The objective of this study is to determine the mechanical properties of jennite. To date, several hypotheses have been proposed to predict the structural properties of jennite. For the first time as reported herein, the isothermal bulk modulus of jennite was measured experimentally. Synchrotron-based high-pressure x-ray diffraction experiments were performed to observe the variation of lattice parameters under pressure. First-principles calculations were applied to compare with the experimental results and predict additional structural properties. Accurately measured isothermal bulk modulus herein (K{sub 0} = 64(2) GPa) and the statistical assessment on experimental and theoretical results suggest reliable mechanical properties of shear and Young's modulus, Poisson's ratio, and elastic tensor coefficients. Determination of these fundamental structural properties is the first step toward greater understanding of calcium–silicate–hydrate, as well as provides a sound foundation for forthcoming atomic level simulations.

A new theoretical approach to adsorption desorption behavior of Ga on GaAs surfaces

Science.gov (United States)

Kangawa, Y.; Ito, T.; Taguchi, A.; Shiraishi, K.; Ohachi, T.

2001-11-01

We propose a new theoretical approach for studying adsorption-desorption behavior of atoms on semiconductor surfaces. The new theoretical approach based on the ab initio calculations incorporates the free energy of gas phase; therefore we can calculate how adsorption and desorption depends on growth temperature and beam equivalent pressure (BEP). The versatility of the new theoretical approach was confirmed by the calculation of Ga adsorption-desorption transition temperatures and transition BEPs on the GaAs(0 0 1)-(4×2)β2 Ga-rich surface. This new approach is feasible to predict how adsorption and desorption depend on the growth conditions.

The synthesis, characterization, crystal structure and theoretical calculations of a new meso-BOBIPY substituted phthalonitrile

International Nuclear Information System (INIS)

Sen, Pinar; Yildiz, S. Zeki; Atalay, Yusuf; Dege, Necmi; Demirtas, Günes

2014-01-01

A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile (6) derivative has been synthesized starting from BF 3 –OEt 2 complex and 4-(2-meso-dipyrromethene-phenoxy)phthalonitrile (5) which was prepared by the oxidation of 4-(2-meso-dipyrromethane-phenoxy)phthalonitrile (4). The final product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. The original compounds prepared in the reaction pathway were characterized by the combination of FT-IR, 1 H and 13 C NMR, UV–vis, MS and HRMS spectral data. The final product (6) was obtained as single crystal which crystallized in the triclinic space group P-1 with a=7.9411 (6) Å, b=9.0150 (6) Å, c=14.419 (1) Å, α=74.917 (5)°, β=86.824 (6)°, γ=84.109 (5)° and Z=2. The crystal structure has intermolecular C–H···F–B and C–H···N interactions. These interactions construct bifurcated hydrogen bonds in the crystal structure. In this study, It has been calculated; molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound by using B3LYP method with 6–311++G(dp) basis set, and the electronic spectral characterization was investigated for the target product, as well. - Highlights: • A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile derivative has been synthesized. • The title product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. • The final product (6) was obtained as single crystal which crystallized in the triclinic space group. • Molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound were calculated theoretically. • The electronic spectral characterization was investigated, as well. • The title compound is also open to prepare further BODIPY substituted oligomeric molecules via on it

Theoretical development and first-principles analysis of strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Liu, Chen [Iowa State Univ., Ames, IA (United States)

2016-12-17

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

Theoretical study of n-alkane adsorption on metal surfaces

DEFF Research Database (Denmark)

Morikawa, Yoshitada; Ishii, Hisao; Seki, Kazuhiko

2004-01-01

The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the e...

Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Pinto, Rui M., E-mail: ruipinto@fct.unl.pt [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Dias, Antonio A.; Costa, Maria L. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

2011-03-18

Graphical abstract: Gas-phase UV photoelectron spectrum of the thermal decomposition of 5-aminotetrazole (5ATZ), obtained at 245 {sup o}C, and mechanism underlying the thermal dissociation of 2H-5ATZ. Research highlights: {yields} Electronic structure of 5ATZ studied by photoelectron spectroscopy. {yields} Gas-phase 5-ATZ exists mainly as the 2H-tautomer. {yields} Thermal decomposition of 5ATZ gives N{sub 2}, NH{sub 2}CN, HN{sub 3} and HCN, at 245 {sup o}C. {yields} HCN can be originated from a carbene intermediate. - Abstract: The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 {+-} 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N{sub 2}, HN{sub 3} and NH{sub 2}CN as the primary products, and HCN from the decomposition of a intermediate CH{sub 3}N{sub 3} compound. The reaction barriers for the formation of HN{sub 3} and N{sub 2} from 2H-5ATZ are predicted to be {approx}228 and {approx}150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH{sub 3}N{sub 3} carbene intermediate is also investigated.

Theoretical Calculation and Experimental Verification Demonstrated the Impossibility of Finding Haptens Identifying Triphenylmethane Dyes and Their Leuco Metabolites Simultaneously

Directory of Open Access Journals (Sweden)

De-Xin Kong

2018-03-01

Full Text Available Detection of triphenylmethane dyes (TDs, especially the widely used malachite green (MG and crystal violet (CV, plays an important role in safety control of aquatic products. There are two chromatic forms of TDs: oxidized or reduced. Usually, only one form can be detected by reported ELISA antibodies. In this article, molecular shape superimposing and quantum mechanics calculation were employed to elucidate the differences between MG, CV, and their reduced chromatic forms (leucomalachite green, LMG and leucocrystal violet, LCV. A potential hapten was rationally designed and synthesized. Polyclonal antibodies were raised through immunizing New Zealand white rabbits and BALB/C mice. We tested the cross-reactivity ratios between the hapten and TDs. The cross-reactivity ratios were correlated with the difference in surface electrostatic potential. The determination coefficients (r2 of the correlations are 0.901 and 0.813 for the rabbit and mouse antibody, respectively. According to this linear model, the significant difference in the atomic charge seemed to make it impossible to find a hapten that can produce antibodies with good cross-reactivities with both reduced and oxidized TDs.

Theoretical Approaches to Lignin Chemistry

OpenAIRE

Shevchenko, Sergey M.

1994-01-01

A critical review is presented of the applications of theoretical methods to the studies of the structure and chemical reactivity of lignin, including simulation of macromolecular properties, conformational calculations, quantum chemical analyses of electronic structure, spectra and chemical reactivity. Modern concepts of spatial organization and chemical reactivity of lignins are discussed.

There Is No Further Gain from Calculating Disease Activity Score in 28 Joints with High Sensitivity Assays of C-Reactive Protein Because of High Intraindividual Variability of CRP: A Cross Sectional Study and Theoretical Consideration

DEFF Research Database (Denmark)

Jensen Hansen, Inger Marie; Asmussen Andreasen, Rikke; Antonsen, Steen

Background/Purpose: The threshold for reporting of C-reactive protein (CRP) differs from laboratory to laboratory. Moreover, CRP values are affected by the intra individual biological variability.[1] With respect to disease activity score in 28 joints (DAS28) and Rheumatoid Arthritis (RA), precise...... threshold for reporting CRP is important due to the direct effects of CRP on calculating DAS28, patient classification and subsequent treatment decisions[2] Methods: This study consists of two sections: a theoretical consideration discussing the performance of CRP in calculating DAS28 with regard...... to the biological variation and reporting limit for CRP and a cross sectional study of all RA patients from our department (n=876) applying our theoretical results. In the second section, we calculate DAS28 twice with actual CRP and CRP=9, the latter to elucidate the positive consequences of changing the lower...

Difference of Horizontal-to-Vertical (H/V) Spectral Ratios of Microtremors and Earthquake Motions: Theory and Observation

Science.gov (United States)

Kawase, H.; Nagashima, F.; Matsushima, S.; Sanchez-Sesma, F. J.

2013-05-01

Horizontal-to-vertical spectral ratios (HVRs) of microtremors have been traditionally interpreted theoretically as representing the Rayleigh wave ellipticity or just utilized a convenient tool to extract predominant periods of ground. However, based on the diffuse field theory (Sánchez-Sesma et al., 2011) the microtremor H/V spectral ratios (MHVRs) correspond to the square root of the ratio of the imaginary part of horizontal displacement for a horizontally applied unit harmonic load and the imaginary part of vertical displacement for a vertically applied unit load. The same diffuse field concept leads us to derive a simple formula for earthquake HVRs (EHVRs), that is, the ratio of the horizontal motion on the surface for a vertical incidence of S wave divided by the vertical motion on the surface for a vertical incidence of P wave with a fixed coefficient (Kawase et al., 2011). The difference for EHVRs comes from the fact that primary contribution of earthquake motions would be of plane body waves. Traditionally EHVRs are interpreted as the responses of inclined SV wave incidence only for their S wave portions. Without these compact theoretical solutions, EHVRs and MHVRs are either considered to be very similar/equivalent, or totally different in the previous studies. With these theoretical solutions we need to re-focus our attention on the difference of HVRs. Thus we have compared here HVRs at several dozens of strong motion stations in Japan. When we compared observed HVRs we found that EHVRs tend to be higher in general than the MHVRs, especially around their peaks. As previously reported, their general shapes share the common features. Especially their fundamental peak and trough frequencies show quite a good match to each other. However, peaks in EHVRs in the higher frequency range would not show up in MHVRs. When we calculated theoretical HVRs separately at these target sites, their basic characteristics correspond to these observed differences. At this

Absorption coefficients of silicon: A theoretical treatment

Science.gov (United States)

Tsai, Chin-Yi

2018-05-01

A theoretical model with explicit formulas for calculating the optical absorption and gain coefficients of silicon is presented. It incorporates direct and indirect interband transitions and considers the effects of occupied/unoccupied carrier states. The indirect interband transition is calculated from the second-order time-independent perturbation theory of quantum mechanics by incorporating all eight possible routes of absorption or emission of photons and phonons. Absorption coefficients of silicon are calculated from these formulas. The agreements and discrepancies among the calculated results, the Rajkanan-Singh-Shewchun (RSS) formula, and Green's data are investigated and discussed. For example, the RSS formula tends to overestimate the contributions of indirect transitions for cases with high photon energy. The results show that the state occupied/unoccupied effect is almost negligible for silicon absorption coefficients up to the onset of the optical gain condition where the energy separation of Quasi-Femi levels between electrons and holes is larger than the band-gap energy. The usefulness of using the physics-based formulas, rather than semi-empirical fitting ones, for absorption coefficients in theoretical studies of photovoltaic devices is also discussed.

Application of a simplified calculation for full-wave microtremor H/ V spectral ratio based on the diffuse field approximation to identify underground velocity structures

Science.gov (United States)

Wu, Hao; Masaki, Kazuaki; Irikura, Kojiro; Sánchez-Sesma, Francisco José

2017-12-01

Under the diffuse field approximation, the full-wave (FW) microtremor H/ V spectral ratio ( H/ V) is modeled as the square root of the ratio of the sum of imaginary parts of the Green's function of the horizontal components to that of the vertical one. For a given layered medium, the FW H/ V can be well approximated with only surface waves (SW) H/ V of the "cap-layered" medium which consists of the given layered medium and a new larger velocity half-space (cap layer) at large depth. Because the contribution of surface waves can be simply obtained by the residue theorem, the computation of SW H/ V of cap-layered medium is faster than that of FW H/ V evaluated by discrete wavenumber method and contour integration method. The simplified computation of SW H/ V was then applied to identify the underground velocity structures at six KiK-net strong-motion stations. The inverted underground velocity structures were used to evaluate FW H/ Vs which were consistent with the SW H/ Vs of corresponding cap-layered media. The previous study on surface waves H/ Vs proposed with the distributed surface sources assumption and a fixed Rayleigh-to-Love waves amplitude ratio for horizontal motions showed a good agreement with the SW H/ Vs of our study. The consistency between observed and theoretical spectral ratios, such as the earthquake motions of H/ V spectral ratio and spectral ratio of horizontal motions between surface and bottom of borehole, indicated that the underground velocity structures identified from SW H/ V of cap-layered medium were well resolved by the new method.[Figure not available: see fulltext.

TMX tandem-mirror experiments and thermal-barrier theoretical studies

International Nuclear Information System (INIS)

Simonen, T.C.; Baldwin, D.E.; Allen, S.L.

1982-01-01

This paper describes recent analysis of energy confinement in the Tandem Mirror Experiment (TMX). TMX data also indicates that warm plasma limits the amplitude of the anisotropy driven Alfven ion cyclotron (AIC) mode. Theoretical calculations show strong AIC stabilization with off-normal beam injection as planned in TMX-U and MFTF-B. This paper reports results of theoretical analysis of hot electrons in thermal barriers including electron heating calculations by Monte Carlo and Fokker-Planck codes and analysis of hot electron MHD and microinstability. Initial results from the TMX-U experiment are presented which show the presence of sloshing ions

Distillation Calculation for the Separation of {sup 13}CH{sub 4} from LNG

Energy Technology Data Exchange (ETDEWEB)

Song, K.M.; Son, S.H.; Kim, K.S.; Lee, S.K. [Korea Electric Power Research Institute, Taejon (Korea)

2002-07-01

For the purpose of {sup 13}CH{sub 4} production from LNG, the theoretical number of stages and the number of distillation column required for the separation of {sup 13}CH{sub 4} from {sup 12}CH{sub 4}/{sup 13}CH{sub 4} mixture of containing 1%-{sup 13}CH{sub 4} are calculated. Assuming the ideal liquid mixture of containing 1%-{sup 13}CH{sub 4} are calculated. Assuming the ideal liquid mixture of {sup 12}CH{sub 4} and {sup 13}CH{sub 4}, the theoretical number of stages are calculated by smoker equation and FUG method. Using the correlation between the minimum theoretical number of stages and the optimum theoretical number of stages, the number of distillation groups is calculated. From this calculation, we know that 6 groups of distillation tower with 600 stages per one column are needed for the production of 90%-{sup 13}CH{sub 4}. (author). 5 refs., 5 figs., 4 tabs.

Effective case/infection ratio of poliomyelitis in vaccinated populations.

Science.gov (United States)

Bencskó, G; Ferenci, T

2016-07-01

Recent polio outbreaks in Syria and Ukraine, and isolation of poliovirus from asymptomatic carriers in Israel have raised concerns that polio might endanger Europe. We devised a model to calculate the time needed to detect the first case should the disease be imported into Europe, taking the effect of vaccine coverage - both from inactivated and oral polio vaccines, also considering their differences - on the length of silent transmission into account by deriving an 'effective' case/infection ratio that is applicable for vaccinated populations. Using vaccine coverage data and the newly developed model, the relationship between this ratio and vaccine coverage is derived theoretically and is also numerically determined for European countries. This shows that unnoticed transmission is longer for countries with higher vaccine coverage and a higher proportion of IPV-vaccinated individuals among those vaccinated. Assuming borderline transmission (R = 1·1), the expected time to detect the first case is between 326 days and 512 days in different countries, with the number of infected individuals between 235 and 1439. Imperfect surveillance further increases these numbers, especially the number of infected until detection. While longer silent transmission does not increase the number of clinical diseases, it can make the application of traditional outbreak response methods more complicated, among others.

Influence of conservative corrections on parameter estimation for extreme-mass-ratio inspirals

International Nuclear Information System (INIS)

Huerta, E. A.; Gair, Jonathan R.

2009-01-01

We present an improved numerical kludge waveform model for circular, equatorial extreme-mass-ratio inspirals (EMRIs). The model is based on true Kerr geodesics, augmented by radiative self-force corrections derived from perturbative calculations, and in this paper for the first time we include conservative self-force corrections that we derive by comparison to post-Newtonian results. We present results of a Monte Carlo simulation of parameter estimation errors computed using the Fisher matrix and also assess the theoretical errors that would arise from omitting the conservative correction terms we include here. We present results for three different types of system, namely, the inspirals of black holes, neutron stars, or white dwarfs into a supermassive black hole (SMBH). The analysis shows that for a typical source (a 10M · compact object captured by a 10 6 M · SMBH at a signal to noise ratio of 30) we expect to determine the two masses to within a fractional error of ∼10 -4 , measure the spin parameter q to ∼10 -4.5 , and determine the location of the source on the sky and the spin orientation to within 10 -3 steradians. We show that, for this kludge model, omitting the conservative corrections leads to a small error over much of the parameter space, i.e., the ratio R of the theoretical model error to the Fisher matrix error is R<1 for all ten parameters in the model. For the few systems with larger errors typically R<3 and hence the conservative corrections can be marginally ignored. In addition, we use our model and first-order self-force results for Schwarzschild black holes to estimate the error that arises from omitting the second-order radiative piece of the self-force. This indicates that it may not be necessary to go beyond first order to recover accurate parameter estimates.

A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

Science.gov (United States)

Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

2015-03-01

The CN + C2H4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice-Ramsperger-Kassel-Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH2CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C2H3NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

Theoretical high energy physics

International Nuclear Information System (INIS)

Lee, T.D.

1990-05-01

This report discusses progress on theoretical high energy physics at Columbia University in New York City. Some of the topics covered are: Chern-Simons gauge field theories; dynamical fermion QCD calculations; lattice gauge theory; the standard model of weak and electromagnetic interactions; Boson-fermion model of cuprate superconductors; S-channel theory of superconductivity and axial anomaly and its relation to spin in the parton model

Ab initio theory and calculations of X-ray spectra

International Nuclear Information System (INIS)

Rehr, J.J.; Kas, J.J.; Prange, M.P.; Sorini, A.P.; Takimoto, Y.; Vila, F.

2009-01-01

There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multielectron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye-Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes. (authors)

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

Science.gov (United States)

König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

2012-10-09

One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.

Theoretical Simulations of Materials for Nuclear Energy Applications

International Nuclear Information System (INIS)

Abrikosov, A.; Ponomareva, A.V.; Nikonov, A.Y.; Barannikova, S.A.; Dmitriev, A.I.

2014-01-01

We have demonstrated that state-of-the art theoretical calculations have a capability to predict thermodynamic and mechanical properties of materials with very high accuracy, comparable to the experimental accuracy. Considering Fe-Cr alloys, we have investigated the effect of multicomponent alloying on their phase stability, and we have shown that alloying elements Ni, Mn, and Mo, present in RPV steels, reduce the stability of low-Cr steels against binodal, as well as spinodal decomposition. Considering Zr-Nb alloys, we have demonstrated a possibility of obtaining their elastic moduli from ab initio electronic structure calculations. We argue that theoretical simulations represent valuable tool for a design of new materials for nuclear energy applications

Calculating zeros: Non-equilibrium free energy calculations

International Nuclear Information System (INIS)

Oostenbrink, Chris; Gunsteren, Wilfred F. van

2006-01-01

Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

Monte Carlo simulation for theoretical calculations of damage and sputtering processes

International Nuclear Information System (INIS)

Yamamura, Yasunori

1984-01-01

The radiation damage accompanying ion irradiation and the various problems caused with it should be determined in principle by resolving Boltzmann's equations. However, in reality, those for a semi-infinite system cannot be generally resolved. Moreover, the effect of crystals, oblique incidence and so on make the situation more difficult. The analysis of the complicated phenomena of the collision in solids and the problems of radiation damage and sputtering accompanying them is possible in most cases only by computer simulation. At present, the methods of simulating the atomic collision phenomena in solids are roughly classified into molecular dynamics method and Monte Carlo method. In the molecular dynamics, Newton's equations are numerically calculated time-dependently as they are, and it has large merits that many body effect and nonlinear effect can be taken in consideration, but much computing time is required. The features and problems of the Monte Carlo simulation and nonlinear Monte Carlo simulation are described. The comparison of the Monte Carlo simulation codes calculating on the basis of two-body collision approximation, MARLOWE, TRIM and ACAT, was carried out through the calculation of the backscattering spectra of light ions. (Kako, I.)

Dilution Ratios for HB Line Phase I Eductor System

International Nuclear Information System (INIS)

Steimke, J.L.

2002-01-01

HB Line Phase I product transfer includes an eductor which transfers liquid from Product Hold Tank (PHT) RT-33 or RT-34 to Tank 11.1. The eductor also dilutes the liquid from the PHT with eductant. Dilution must be reliably controlled because of criticality concerns with H Canyon Tanks. The eductor system, which contains a 1 inch Model 264 Schutte and Koerting eductor, was previously modeled [1] in 1998 and dilution ratios were calculated for different flow restrictors, eductant pressures and densities for the eductant and the contents of the PHT. The previous calculation was performed using spreadsheet software no longer supported at SRS. For the previous work dilution ratio was defined as the volume of eductant consumed divided by volume of PHT contents transferred. Since 1998 HB Line Engineering has changed the definition of dilution ratio to the total volume of liquid, eductant consumed plus the volume of PHT liquid transferred, divided by the volume of PHT liquid transferred. The 1998 base case calculation was for a restrictor diameter of 0.334 inches, an eductant supply pressure of 15 psig, full PHT, an eductant specific gravity of 1.385 and a PHT density of 1.015. The base case dilution ratio calculated in 1998 using the current definition was 3.52. After accounting for uncertainty the minimum dilution ratio decreased to 3.23. In 2001 HB Line Engineering requested that the calculation be repeated for a manganous nitrate solution eductant and also a process water eductant. The other conditions were the same as for the 1998 calculation. The objective of this report is to document the calculations and the results

42 CFR 403.253 - Calculation of benefits.

Science.gov (United States)

2010-10-01

... the gross premiums are computed to provide coverage. (iv) Reserve for future contingent benefits means... the loss ratio calculation period. (iii) Net premium means the level portion of the gross premium used... period, to— (B) The total policy reserve at the last day of the loss ratio calculation period: and (ii...

IN SEARCH OF IDEAL FORM- RATIO OF TRIANGULAR CHANNEL

Directory of Open Access Journals (Sweden)

B. C. DAS

2014-11-01

Full Text Available In Search of Ideal Form-Ratio of Triangular Channel. Cross-sectional form of a natural channel is a two dimensional variable which is thoroughly studied by scholars from different fields on natural sciences like hydrology, geology, geomorphology, etc. Average river channels tend to develop their channel-cross sectional form in a way to produce an approximate equilibrium between the channel and the water and sediment it transport. But how far it is deviated from the ideal cross-sectional form can only be determined by knowing the ideal form which was calculated by Hickin for rectangular channel. This ideal cross-sectional form of ‘maximum efficiency’ is virtually a theoretical one and attaining of which the river transports its water and load with least friction with its bed. ‘Ideal form ratio’ provides numerical tools for triangular channel to determine the degree of deviation of a cross-sectional form from that of an ideal one.

Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

Science.gov (United States)

Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

2018-06-01

The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

Effects of lattice parameters on piezoelectric constants in wurtzite materials: A theoretical study using first-principles and statistical-learning methods

Science.gov (United States)

Momida, Hiroyoshi; Oguchi, Tamio

2018-04-01

Longitudinal piezoelectric constant (e 33) values of wurtzite materials, which are listed in a structure database, are calculated and analyzed by using first-principles and statistical learning methods. It is theoretically shown that wurtzite materials with high e 33 generally have small lattice constant ratios (c/a) almost independent of constituent elements, and approximately expressed as e 33 ∝ c/a - (c/a)0 with ideal lattice constant ratio (c/a)0. This relation also holds for highly-piezoelectric ternary materials such as Sc x Al1- x N. We conducted a search for high-piezoelectric wurtzite materials by identifying materials with smaller c/a values. It is proposed that the piezoelectricity of ZnO can be significantly enhanced by substitutions of Zn with Ca.

K-shell jump ratios and jump factors for molybdenum and silver by using 2D-geometrical configuration and a weak gamma source

International Nuclear Information System (INIS)

Francis Maria Anand, L.; Gudennavar, S.B.; Bubbly, S.G.; Joseph, Daisy

2013-01-01

The article presents a simple method of measuring K-shell absorption jump ratios and jump factors for elements in the field of X-ray spectroscopy. The K-shell jump ratios and jump factors for Molybdenum and Silver are measured by adopting 2ŏ-geometrical configuration and a weak gamma source. The characteristic K X-ray photons are excited in the targets using 32.8 keV barium X-ray photons from a weak 137 Cs radioactive source that is produced due to the internal conversion of cesium nucleus (IC). The fluorescent K X-ray photons are detected using low energy Si(Li) detector coupled to a 8k multichannel analyser. The K X-ray intensity ratios from X-ray fluorescent spectrum are measured experimentally, the total atomic attenuation cross section and the total atomic scattering cross sections are calculated using WinXcom software. The K-shell jump factor and jump ratio are computed using the measured K X-ray intensity ratios and the calculated K a , X-ray production cross section. The computed values of K-shell jump factor and jump ratio for molybdenum and silver are compared with the theoretical values and others' experimental data and are presented. The amount of uncertainty in the experimental measurement of K X-ray intensity ratios is less than 5%. Thus the 2ŏ-geometrical configuration method with weak gamma source can be an alternative simple method to measure the jump factors and the jump ratios of pure elements in the field of X-ray spectroscopy. (author)

Output factors and scatter ratios

Energy Technology Data Exchange (ETDEWEB)

Shrivastava, P N; Summers, R E; Samulski, T V; Baird, L C [Allegheny General Hospital, Pittsburgh, PA (USA); Ahuja, A S; Dubuque, G L; Hendee, W R; Chhabra, A S

1979-07-01

Reference is made to a previous publication on output factors and scatter ratios for radiotherapy units in which it was suggested that the output factor should be included in the definitions of scatter-air ratio and tissue-maximum ratio. In the present correspondence from other authors and from the authors of the previous publication, the original definitions and the proposed changes are discussed. Radiation scatter from source and collimator degradation of beam energy and calculation of dose in tissue are considered in relation to the objective of accurate dosimetry.

Systematic model calculations of the hyperfine structure in light and heavy ions

CERN Document Server

Tomaselli, M; Nörtershäuser, W; Ewald, G; Sánchez, R; Fritzsche, S; Karshenboim, S G

2003-01-01

Systematic model calculations are performed for the magnetization distributions and the hyperfine structure (HFS) of light and heavy ions with a mass close to A ~ 6 208 235 to test the interplay of nuclear and atomic structure. A high-precision measurement of lithium-isotope shifts (IS) for suitable transition, combined with an accurate theoretical evaluation of the mass-shift contribution in the respective transition, can be used to determine the root-mean-square (rms) nuclear-charge radius of Li isotopes, particularly of the halo nucleus /sup 11/Li. An experiment of this type is currently underway at GSI in Darmstadt and ISOLDE at CERN. However, the field-shift contributions between the different isotopes can be evaluated using the results obtained for the charge radii, thus casting, with knowledge of the ratio of the HFS constants to the magnetic moments, new light on the IS theory. For heavy charged ions the calculated n- body magnetization distributions reproduce the HFS of hydrogen-like ions well if QED...

Theoretical Work for the Fast Zero-Power Reactor FR-0

Energy Technology Data Exchange (ETDEWEB)

Haeggblom, H

1965-08-15

The theoretical part of the fast reactor physics work in Sweden, has mainly been connected with the FR-0 reactor. The report describes the principal features of this reactor, evaluation of cross sections, calculations of critical masses, reactivity of the air gap and of control rods and calculations of neutron generation time and effective beta values. Carlson codes in spherical and in cylindrical geometry are used to evaluate critical masses and fluxes. In cases when reactivity changes are calculated, complementary methods are perturbation theory and variational calculus. The agreement with experiments is in some cases good, especially the determination of critical mass, but in other cases discrepancies are observed, e.g. the activation of U-238 in the reflector is much larger than the theoretical spectrum predicts.

High beta plasma confinement and neoclassical effects in a small aspect ratio reversed field pinch

International Nuclear Information System (INIS)

Hayase, K.; Sugimoto, H.; Ashida, H.

2003-01-01

The high β equilibrium and stability of a reversed field pinch (RFP) configuration with a small aspect ratio are theoretically studied. The equilibrium profile, high beta limit and the bootstrap current effect on those are calculated. The Mercier stable critical β decreases with 1/A, but β∼0.2 is permissible at A=2 with help of edge current profile modification. The effect of bootstrap current is evaluated for various pressure and current profiles and cross-sectional shapes of plasma by a self-consistent neoclassical PRSM equilibrium formulation. The high bootstrap current fraction (F bs ) increases the shear stabilization effect in the core region, which enhances significantly the stability β limit compared with that for the classical equilibrium. These features of small aspect ratio RFP, high β and high F bs , and a possibly easier access to the quasi-single helicity state beside the intrinsic compact structure are attractive for the feasible economical RFP reactor concept. (author)

A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges.

Science.gov (United States)

Rintoul, Llew; Harper, Shannon R; Arnold, Dennis P

2013-11-21

Theoretical calculations of the geometries, electronic structures and electronic absorption spectra of a series of covalently-linked porphyrin dimers are reported. The diporphyrins comprise 5,10,15-triphenylporphyrinatozinc(II) (ZnTriPP) units linked through the meso carbons by two-atom bridges, namely 1,2-ethanediyl (1), trans-1,2-ethenediyl (2), ethynediyl (3), 1,2-iminomethenediyl (4), and transdiazenediyl (5). The structures were optimised in toluene solvent by Density Functional Theory (DFT), using the integral equation formalism variant of the polarizable continuum model. The calculations were performed using the B3LYP functional and the 6-31G(d,p) basis set. The complete molecules were modelled, with no substitution of smaller groups on the periphery. In parallel, the compounds 2–5 were prepared by known or novel synthetic routes, to enable comparisons of experimental electronic absorption spectra with those calculated using time dependent-DFT at the same level of theory. As the ethane dimer 1 is not yet synthetically accessible, the model monomer meso-2-phenylethylZnTriPP was used for comparisons with the theoretical predictions. The results form a self-consistent set, enabling for the first time legitimate comparisons of the electronic structures of the series, especially regarding the degree to which the porphyrin p-systems interact by conjugation across the bridges. The theoretical calculations of the electronic transitions match the observed spectra in toluene to a remarkable degree, especially with respect to the peak maximum of the Q band, which represents to a large degree the energy of the HOMO–LUMO transition. The imine 4 is intrinsically polar due to the asymmetric bridge, and the HOMO is located almost exclusively on the ZnTriPP unit attached to the nitrogen of the imine, and the LUMO on the C-attached ring. Thus the Q-band transition is mapped as a comprehensive charge-transfer from the former ring to the latter. This may have consequences

Positron lifetime calculation for the elements of the periodic table.

Science.gov (United States)

Campillo Robles, J M; Ogando, E; Plazaola, F

2007-04-30

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes.

Positron lifetime calculation for the elements of the periodic table

International Nuclear Information System (INIS)

Robles, J M Campillo; Ogando, E; Plazaola, F

2007-01-01

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes

Theoretical studies of hadronic calorimetry for high luminosity, high energy colliders

Energy Technology Data Exchange (ETDEWEB)

Brau, J.E.; Gabriel, T.A.

1989-01-01

Experiments at the high luminosity, high energy colliders of the future are going to demand optimization of the state of the art of calorimetry design and construction. During the past few years, the understanding of the basic phenomenology of hadron calorimeters has advanced through paralleled theoretical and experimental investigations. The important underlying processes are reviewed to set the framework for the presentation of recent calculations of the expected performance of silicon detector based hadron calorimeters. Such devices employing uranium are expected to achieve the compensation condition (that is, e/h approx. 1.0) based on the understanding that has been derived from the uranium-liquid argon and uranium-plastic scintillator systems. In fact, even lead-silicon calorimeters are found to achieve the attractive value for the e/h ratio of 1.16 at 10 GeV. 62 refs., 22 figs., 3 tabs.

Theoretical studies of hadronic calorimetry for high luminosity, high energy colliders

International Nuclear Information System (INIS)

Brau, J.E.; Gabriel, T.A.

1989-01-01

Experiments at the high luminosity, high energy colliders of the future are going to demand optimization of the state of the art of calorimetry design and construction. During the past few years, the understanding of the basic phenomenology of hadron calorimeters has advanced through paralleled theoretical and experimental investigations. The important underlying processes are reviewed to set the framework for the presentation of recent calculations of the expected performance of silicon detector based hadron calorimeters. Such devices employing uranium are expected to achieve the compensation condition (that is, e/h ∼ 1.0) based on the understanding that has been derived from the uranium-liquid argon and uranium-plastic scintillator systems. In fact, even lead-silicon calorimeters are found to achieve the attractive value for the e/h ratio of 1.16 at 10 GeV. 62 refs., 22 figs., 3 tabs

Effect of terrestrial radiation on brightness temperature at lunar nearside: Based on theoretical calculation and data analysis

Science.gov (United States)

Wei, Guangfei; Li, Xiongyao; Wang, Shijie

2015-02-01

Terrestrial radiation is another possible source of heat in lunar thermal environment at its nearside besides the solar illumination. On the basis of Clouds and the Earth's Radiant Energy System (CERES) data products, the effect of terrestrial radiation on the brightness temperature (TBe) of the lunar nearside has been theoretically calculated. It shows that the mafic lunar mare with high TBe is more sensitive to terrestrial radiation than the feldspathic highland with low TBe value. According to the synchronous rotation of the Moon, we extract TBe on lunar nearside using the microwave radiometer data from the first Chinese lunar probe Chang'E-1 (CE-1). Consistently, the average TBe at Mare Serenitatis is about 1.2 K while the highland around the Geber crater (19.4°S, 13.9°E) is relatively small at ∼0.4 K. Our results indicate that there is no significant effect of terrestrial radiation on TBe at the lunar nearside. However, to extract TBe accurately, effects of heat flow, rock abundance and subsurface rock fragments which are more significant should be considered in the future work.

Theoretically palatable flavor combinations of astrophysical neutrinos

International Nuclear Information System (INIS)

Bustamante, Mauricio

2015-07-01

The flavor composition of high-energy astrophysical neutrinos can reveal the physics governing their production, propagation, and interaction. The IceCube Collaboration has published the first experimental determination of the ratio of the flux in each flavor to the total. We present, as a theoretical counterpart, new results for the allowed ranges of flavor ratios at Earth for arbitrary flavor ratios in the sources. Our results will allow IceCube to more quickly identify when their data imply standard physics, a general class of new physics with arbitrary (incoherent) combinations of mass eigenstates, or new physics that goes beyond that, e.g., with terms that dominate the Hamiltonian at high energy.

Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning

Directory of Open Access Journals (Sweden)

Panthip Tue-ngeun

2013-01-01

Full Text Available Computational approaches have been used to evaluate and define important residues for protein-protein interactions, especially antigen-antibody complexes. In our previous study, pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants has indicated the key specific residues in the complementary determining regions (CDRs of scFv anti-p17. In this present investigation in order to determine whether a specific side chain group of residue in CDRs plays an important role in bioactivity, computational alanine scanning has been applied. Molecular dynamics simulations were done with several complexes of original scFv anti-p17 and scFv anti-p17mutants with HIV-1 p17 epitope variants with a production run up to 10 ns. With the combination of pairwise decomposition residue interaction and alanine scanning calculations, the point mutation has been initially selected at the position MET100 to improve the residue binding affinity. The calculated docking interaction energy between a single mutation from methionine to either arginine or glycine has shown the improved binding affinity, contributed from the electrostatic interaction with the negative favorably interaction energy, compared to the wild type. Theoretical calculations agreed well with the results from the peptide ELISA results.

Impact of P/In flux ratio and epilayer thickness on faceting for nanoscale selective area growth of InP by molecular beam epitaxy.

Science.gov (United States)

Fahed, M; Desplanque, L; Coinon, C; Troadec, D; Wallart, X

2015-07-24

The impact of the P/In flux ratio and the deposited thickness on the faceting of InP nanostructures selectively grown by molecular beam epitaxy (MBE) is reported. Homoepitaxial growth of InP is performed inside 200 nm wide stripe openings oriented either along a [110] or [1-10] azimuth in a 10 nm thick SiO2 film deposited on an InP(001) substrate. When varying the P/In flux ratio, no major shape differences are observed for [1-10]-oriented apertures. On the other hand, the InP nanostructure cross sections strongly evolve for [110]-oriented apertures for which (111)B facets are more prominent and (001) ones shrink for large P/In flux ratio values. These results show that the growth conditions allow tailoring the nanocrystal shape. They are discussed in the framework of the equilibrium crystal shape model using existing theoretical calculations of the surface energies of different low-index InP surfaces as a function of the phosphorus chemical potential, directly related to the P/In ratio. Experimental observations strongly suggest that the relative (111)A surface energy is probably smaller than the calculated value. We also discuss the evolution of the nanostructure shape with the InP-deposited thickness.

Calculation of charge-state ratios for satellite Tor I

Science.gov (United States)

Summers, D.; Siscoe, G. L.

1985-01-01

The diffusion of ions in a satellite plasma torus is presently modeled in terms of a one-dimensional random walk in which the particle source is at 0, the particle sink is at an N value that is an integer greater than 2, and the scale size of the diffusion cell is unity. The probability distribution function of the number of steps to exit for an ion is obtained and used in a model which incorporates ionization by electron impact to derive steady state expressions for the ratio of doubly to singly ionized ions, as well as the total number of ions in the torus. The results thus obtained are applied to the torus of the Jovian satellite Io, in order to predict mean residence times for sulfur and oxygen ions.

Half-lives for proton emission, alpha decay, cluster radioactivity, and cold fission processes calculated in a unified theoretical framework

Energy Technology Data Exchange (ETDEWEB)

Duarte, S.B.; Tavares, O.A.P.; Guzman, F.; Dimarco, A. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Garcia, F. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Universidade Estadual de Santa Cruz, Ilheus, BA (Brazil). Dept. de Ciencias Exatas e Tecnologicas; Rodriguez, O. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Instituto Superior de Ciencias e Tecnologia Nucleares, La Habana (Cuba); Goncalves, M. [Instituto de Radioprotecao e Dosimetria (IRD), Rio de Janeiro, RJ (Brazil)

2002-01-01

Half-life values of spontaneous nuclear decay processes are presented in the framework of the Effective Liquid Drop Model (ELDM) using the combination of varying mass asymmetry shape description for the mass transfer with Werner-Wheeler's inertia coefficient V{sub MAS}/WW. The calculated half-lives of ground-state to ground-state transitions for the proton emission, alpha decay, cluster radioactivity, and cold fission processes are compared with experimental data. Results have shown that the ELDM is a very efficient model to describe these different decay processes in a same, unified theoretical framework. A Table listing the predicted half-life values, {tau}{sub c} is presented for all possible cases of spontaneous nuclear break-up such that -7.30 <{approx_equal} log{sub 10} {tau}{sub c} [S] <{approx_equal} 27.50 and log {sub 10}({tau}/{tau}{sub c}) > -17.0, where {tau} is the total half-life of the parent nucleus. (author)

A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

International Nuclear Information System (INIS)

Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

2015-01-01

Highlights: • The CN + C 2 H 4 reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C 2 H 3 NC yield. - Abstract: The CN + C 2 H 4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH 2 CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C 2 H 3 NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments

Theoretical calculations of the surface tension of Ag(1-x)-Cu(x) liquid alloys

International Nuclear Information System (INIS)

Aqra, Fathi; Ayyad, Ahmed

2011-01-01

Highlights: → A thermodynamic model for calculating the surface tension, and its temperature and composition dependences, of liquid binary alloys is described. → The model does not require the prior knowledge of the surface concentration and Gibbs energy. → The surface tension of the liquid Ag-Cu binary alloys has been calculated as a function of temperature and concentration. → The calculated values agree well with existing experimental data. - Abstract: The surface tension of silver-copper binary liquid alloys is calculated, in the frame work of Eyring theory. The calculations were made for different compositions (mole fraction, x Cu = 0, 0.2, 0.4, 0.6, 0.8 and 1), in the temperature range 1100-1800 K. The surface tension decreases with temperature increase, at a fixed copper fraction x Cu , and increases with increasing copper content. The calculated results are appropriately compared with existing literature data.

A drainage data-based calculation method for coalbed permeability

International Nuclear Information System (INIS)

Lai, Feng-peng; Li, Zhi-ping; Fu, Ying-kun; Yang, Zhi-hao

2013-01-01

This paper establishes a drainage data-based calculation method for coalbed permeability. The method combines material balance and production equations. We use a material balance equation to derive the average pressure of the coalbed in the production process. The dimensionless water production index is introduced into the production equation for the water production stage. In the subsequent stage, which uses both gas and water, the gas and water production ratio is introduced to eliminate the effect of flush-flow radius, skin factor, and other uncertain factors in the calculation of coalbed methane permeability. The relationship between permeability and surface cumulative liquid production can be described as a single-variable cubic equation by derivation. The trend shows that the permeability initially declines and then increases after ten wells in the southern Qinshui coalbed methane field. The results show an exponential relationship between permeability and cumulative water production. The relationship between permeability and cumulative gas production is represented by a linear curve and that between permeability and surface cumulative liquid production is represented by a cubic polynomial curve. The regression result of the permeability and surface cumulative liquid production agrees with the theoretical mathematical relationship. (paper)

Theoretical aspects of the optical model

International Nuclear Information System (INIS)

Mahaux, C.

1980-01-01

We first recall the definition of the optical-model potential for nucleons and the physical interpretation of the main related quantities. We then survey the recent theoretical progress towards a reliable calculation of this potential. The present limitations of the theory and some prospects for future developments are outlined. (author)

Mathematica for Theoretical Physics Classical Mechanics and Nonlinear Dynamics

CERN Document Server

Baumann, Gerd

2005-01-01

Mathematica for Theoretical Physics: Classical Mechanics and Nonlinear Dynamics This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by students and researchers alike. A...

Theoretical studies of combustion dynamics

International Nuclear Information System (INIS)

Bowman, J.M.

1986-01-01

The reactions of O( 3 P)+H 2 , D 2 , and HD are the focus of this research. Their approximate three-dimensional quantum calculations of the rate constant for both the ground and first excited vibrational states of the above reactions were completed last year. Comparisons of the calculated rate constants, isotope effects and branching ratios have been made with available experimental work and also with the variational transition state theory calculations. The main conclusion of that paper is that tunneling plays a major role in the reaction dynamics at room temperature and below

Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

Energy Technology Data Exchange (ETDEWEB)

Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

2013-02-15

In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

Amplitude ratios in ρ0 leptoproductions and GPDs

Directory of Open Access Journals (Sweden)

Goloskokov S.V.

2017-01-01

Using the model results we calculate the ratio of different helicity amplitudes for a transversely polarized proton target to the leading twist longitudinal amplitude. Our results are close to the amplitude ratios measured by HERMES.

Disaggregating reserve-to-production ratios: An algorithm for United States oil and gas reserve development

Science.gov (United States)

Williams, Charles William

the theoretical model developed by this research may be used to provide a predictive equation for each major oil and gas state so that a net present value to undiscounted net cash flow ratio might be calculated in order to establish an investment signal for profit maximizers. This equation inferred how production decisions were influenced by exogenous factors, such as price, and how policies performed which lead to recommendations regarding effective policies and prudent planning.

Scientific and technical conference Thermophysical experimental and calculating and theoretical studies to justify characteristics and safety of fast reactors. Thermophysics-2012. Book of abstracts

International Nuclear Information System (INIS)

Kalyakin, S.G.; Kukharchuk, O.F.; Sorokin, A.P.

2012-01-01

The collection includes abstracts of reports of scientific and technical conference Thermophysics-2012 which has taken place on October 24-26, 2012 in Obninsk. In abstracts the following questions are considered: experimental and calculating and theoretical studies of thermal hydraulics of liquid-metal cooled fast reactors to justify their characteristics and safety; physico-chemical processes in the systems with liquid-metal coolants (LMC); physico-chemical characteristics and thermophysical properties of LMC; development of models, computational methods and calculational codes for simulating processes of of hydrodynamics, heat and mass transfer, including impurities mass transfer in the systems with LMC; methods and means for control of composition and condition of LMC in fast reactor circuits on impurities and purification from them; apparatuses, equipment and technological processes at the work with LMC taking into account the ecology, including fast reactors decommissioning; measuring techniques, sensors and devices for experimental studies of heat and mass transfer in the systems with LMC [ru

Measurements of output factors with different detector types and Monte Carlo calculations of stopping-power ratios for degraded electron beams

International Nuclear Information System (INIS)

Bjoerk, Peter; Knoeoes, Tommy; Nilsson, Per

2004-01-01

The aim of the present study was to investigate three different detector types (a parallel-plate ionization chamber, a p-type silicon diode and a diamond detector) with regard to output factor measurements in degraded electron beams, such as those encountered in small-electron-field radiotherapy and intraoperative radiation therapy (IORT). The Monte Carlo method was used to calculate mass collision stopping-power ratios between water and the different detector materials for these complex electron beams (nominal energies of 6, 12 and 20 MeV). The diamond detector was shown to exhibit excellent properties for output factor measurements in degraded beams and was therefore used as a reference. The diode detector was found to be well suited for practical measurements of output factors, although the water-to-silicon stopping-power ratio was shown to vary slightly with treatment set-up and irradiation depth (especially for lower electron energies). Application of ionization-chamber-based dosimetry, according to international dosimetry protocols, will introduce uncertainties smaller than 0.3% into the output factor determination for conventional IORT beams if the variation of the water-to-air stopping-power ratio is not taken into account. The IORT system at our department includes a 0.3 cm thin plastic scatterer inside the therapeutic beam, which furthermore increases the energy degradation of the electrons. By ignoring the change in the water-to-air stopping-power ratio due to this scatterer, the output factor could be underestimated by up to 1.3%. This was verified by the measurements. In small-electron-beam dosimetry, the water-to-air stopping-power ratio variation with field size could mostly be ignored. For fields with flat lateral dose profiles (>3 x 3 cm 2 ), output factors determined with the ionization chamber were found to be in close agreement with the results of the diamond detector. For smaller field sizes the lateral extension of the ionization chamber

Measurements of output factors with different detector types and Monte Carlo calculations of stopping-power ratios for degraded electron beams.

Science.gov (United States)

Björk, Peter; Knöös, Tommy; Nilsson, Per

2004-10-07

The aim of the present study was to investigate three different detector types (a parallel-plate ionization chamber, a p-type silicon diode and a diamond detector) with regard to output factor measurements in degraded electron beams, such as those encountered in small-electron-field radiotherapy and intraoperative radiation therapy (IORT). The Monte Carlo method was used to calculate mass collision stopping-power ratios between water and the different detector materials for these complex electron beams (nominal energies of 6, 12 and 20 MeV). The diamond detector was shown to exhibit excellent properties for output factor measurements in degraded beams and was therefore used as a reference. The diode detector was found to be well suited for practical measurements of output factors, although the water-to-silicon stopping-power ratio was shown to vary slightly with treatment set-up and irradiation depth (especially for lower electron energies). Application of ionization-chamber-based dosimetry, according to international dosimetry protocols, will introduce uncertainties smaller than 0.3% into the output factor determination for conventional IORT beams if the variation of the water-to-air stopping-power ratio is not taken into account. The IORT system at our department includes a 0.3 cm thin plastic scatterer inside the therapeutic beam, which furthermore increases the energy degradation of the electrons. By ignoring the change in the water-to-air stopping-power ratio due to this scatterer, the output factor could be underestimated by up to 1.3%. This was verified by the measurements. In small-electron-beam dosimetry, the water-to-air stopping-power ratio variation with field size could mostly be ignored. For fields with flat lateral dose profiles (>3 x 3 cm2), output factors determined with the ionization chamber were found to be in close agreement with the results of the diamond detector. For smaller field sizes the lateral extension of the ionization chamber hampers

Detection limit calculations for different total reflection techniques

International Nuclear Information System (INIS)

Sanchez, H.J.

2000-01-01

In this work, theoretical calculations of detection limits for different total-reflection techniques are presented.. Calculations include grazing incidence (TXRF) and gracing exit (GEXRF) conditions. These calculations are compared with detection limits obtained for conventional x-ray fluorescence (XRF). In order to compute detection limits the Shiraiwa and Fujino's model to calculate x-ray fluorescence intensities was used. This model made certain assumptions and approximations to achieve the calculations, specially in the case of the geometrical conditions of the sample, and the incident and takeoff beams. Nevertheless the calculated data of detection limits for conventional XRF and total-reflection XRF show a good agreement with previous results. The model proposed here allows to analyze the different sources of background and the influence of the excitation geometry, which contribute to the understanding of the physical processes involved in the XRF analysis by total reflection. Finally, a comparison between detection limits in total-reflection analysis at grazing incidence and at grazing exit is carried out. Here a good agreement with the theoretical predictions of the reversibility principle is found, showing that detection limits are similar for both techniques. (author)

The role of ab initio electronic structure calculations in studies of the strength of materials

International Nuclear Information System (INIS)

Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.

2004-01-01

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed

Report of AAPM Therapy Physics Committee Task Group 74: In-air output ratio, S{sub c}, for megavoltage photon beams

Energy Technology Data Exchange (ETDEWEB)

Zhu, Timothy C.; Ahnesjoe, Anders; Lam, Kwok Leung; Li, X. Allen; Ma, Chang-Ming Charlie; Palta, Jatinder R.; Sharpe, Michael B.; Thomadsen, Bruce; Tailor, Ramesh C. [University of Pennsylvania, Philadelphia, Pennsylvania 19104 (United States); Uppsala University, 751 85 Uppsala (Sweden) and Nucletron AB, Box 1704, 751 47 Uppsala (Sweden); University of Michigan, Ann Arbor, Michigan 48109 (United States); Medical College of Wisconsin, Milwaukee, Wisconsin 53226 (United States); Fox Chase Cancer Center, Philadelphia, Pennsylvania 19111 (United States); University of Florida, Gainesville, Florida 32610 (United States); Princess Margaret Hospital, Toronto, ON M5G 2M9 (Canada); University of Wisconsin, Madison, Wisconsin 53705 (United States); RPC, UT MD Anderson Cancer Center, Houston, Texas 77030 (United States)

2009-11-15

The concept of in-air output ratio (S{sub c}) was introduced to characterize how the incident photon fluence per monitor unit (or unit time for a Co-60 unit) varies with collimator settings. However, there has been much confusion regarding the measurement technique to be used that has prevented the accurate and consistent determination of S{sub c}. The main thrust of the report is to devise a theoretical and measurement formalism that ensures interinstitutional consistency of S{sub c}. The in-air output ratio, S{sub c}, is defined as the ratio of primary collision water kerma in free-space, K{sub p}, per monitor unit between an arbitrary collimator setting and the reference collimator setting at the same location. Miniphantoms with sufficient lateral and longitudinal thicknesses to eliminate electron contamination and maintain transient electron equilibrium are recommended for the measurement of S{sub c}. The authors present a correction formalism to extrapolate the correct S{sub c} from the measured values using high-Z miniphantom. Miniphantoms made of high-Z material are used to measure S{sub c} for small fields (e.g., IMRT or stereotactic radiosurgery). This report presents a review of the components of S{sub c}, including headscatter, source-obscuring, and monitor-backscattering effects. A review of calculation methods (Monte Carlo and empirical) used to calculate S{sub c} for arbitrary shaped fields is presented. The authors discussed the use of S{sub c} in photon dose calculation algorithms, in particular, monitor unit calculation. Finally, a summary of S{sub c} data (from RPC and other institutions) is included for QA purposes.

Calculation of the surface energy of hcp-metals with the empirical electron theory

International Nuclear Information System (INIS)

Fu Baoqin; Liu Wei; Li Zhilin

2009-01-01

A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

The Reference Return Ratio

DEFF Research Database (Denmark)

Nicolaisen, Jeppe; Faber Frandsen, Tove

2008-01-01

The paper introduces a new journal impact measure called The Reference Return Ratio (3R). Unlike the traditional Journal Impact Factor (JIF), which is based on calculations of publications and citations, the new measure is based on calculations of bibliographic investments (references) and returns...... (citations). A comparative study of the two measures shows a strong relationship between the 3R and the JIF. Yet, the 3R appears to correct for citation habits, citation dynamics, and composition of document types - problems that typically are raised against the JIF. In addition, contrary to traditional...

Ab-initio theoretical predictions of structural properties of semiconductors

International Nuclear Information System (INIS)

Rodriguez, C.O.; Peltzer y Blanca, E.L.; Cappannini, O.M.

1983-01-01

Calculations of the total energies of Si, GaP and C together with related structural properties are presented. The results show good agreement with experimental values (differences of less than 6%). They also agree with other recent theoretical results. Calculations for Si and GaP have already been reported and are given here as a reference. (L.C.) [pt

Behavior of partial cross sections and branching ratios in the neighborhood of a resonance

International Nuclear Information System (INIS)

Starace, A.F.

1977-01-01

Starting from the treatment of Fano for the behavior of the total cross section in a photoionization (or electron-ion scattering) experiment in the vicinity of a resonance, we present a theoretical formula for the behavior of an individual final-state channel in the neighborhood of a resonance. This result is then used to derive another theoretical formula for the behavior of the ratio of two partial cross sections (i.e., the branching ratio) in the vicinity of a resonance. This branching-ratio formula depends on the profile parameters q, GAMMA, and rho 2 for the resonance, on the branching ratio outside the resonance, and on two new parameters which are explicitly related to scattering-matrix elements and phase shifts

Critical thickness ratio for buckled and wrinkled fruits and vegetables

Science.gov (United States)

Dai, Hui-Hui; Liu, Yang

2014-11-01

This work aims at establishing the geometrical constraint for buckled and wrinkled shapes by modeling a fruit/vegetable with exocarp and sarcocarp as a hyperelastic layer-substrate structure subjected to uniaxial compression. A careful analysis on the derived bifurcation condition leads to the finding of a critical thickness ratio which separates the buckling and wrinkling modes, and remarkably, which is independent of the material stiffnesses. More specifically, it is found that if the thickness ratio is smaller than this critical value a fruit/vegetable should be in a buckled shape (under a sufficient stress); if a fruit/vegetable is in a wrinkled shape the thickness ratio is always larger than this critical value. To verify the theoretical prediction, we consider four types of buckled fruits/vegetables and four types of wrinkled fruits/vegetables with three samples in each type. The geometrical parameters for the 24 samples are measured and it is found that indeed all the data fall into the theoretically predicted buckling or wrinkling domains.

Modeling of finite aspect ratio effects on current drive

International Nuclear Information System (INIS)

Wright, J.C.; Phillips, C.K.

1996-01-01

Most 2D RF modeling codes use a parameterization of current drive efficiencies to calculate fast wave driven currents. This parameterization assumes a uniform diffusion coefficient and requires a priori knowledge of the wave polarizations. These difficulties may be avoided by a direct calculation of the quasilinear diffusion coefficient from the Kennel-Englemann form with the field polarizations calculated by a full wave code. This eliminates the need to use the approximation inherent in the parameterization. Current profiles are then calculated using the adjoint formulation. This approach has been implemented in the FISIC code. The accuracy of the parameterization of the current drive efficiency, η, is judged by a comparison with a direct calculation: where χ is the adjoint function, ε is the kinetic energy, and rvec Γ is the quasilinear flux. It is shown that for large aspect ratio devices (ε → 0), the parameterization is nearly identical to the direct calculation. As the aspect ratio approaches unity, visible differences between the two calculations appear

Experimental and theoretical investigation of bezafibrate binding to serum albumins

Energy Technology Data Exchange (ETDEWEB)

Gałęcki, Krystian, E-mail: kgalecki87@gmail.com [Technical University of Lodz, Lodz (Poland); Hunter, Kelsey [Glasgow Caledonian University, Glasgow, Scotland (United Kingdom); Daňková, Gabriela [Masarykova Univerzita, Brno (Czech Republic); Rivera, Elsy [University of Houston-Downtown, Houston (United States); Tung, Lo Wing [The Hong Kong Polytechnic University (Hong Kong); Mc Sherry, Kenneth [Trinity College Dublin, Dublin (Ireland)

2016-09-15

The purpose of this investigation was to provide insight into the possible mechanism of the intermolecular interactions between antilipemic agent bezafibrate and serum albumins (SAs) including human (HSA) and bovine (BSA). The aim was to indicate the most probable sight of these interactions. Both experimental (spectroscopic) and theoretical methods were applied. It was determined that bezafibrate binds to SAs in one specific binding site, the fatty acid binding site 6. The results obtained from the steady-state and time-resolved fluorescence experiments suggested that existing two distinct stable conformations of the proteins with different exposure to the quencher. The dominate conformer of HSA and BSA characterized by the Stern–Volmer quenching constant (from ratio F{sub 0}/F) equal to 1.24·10{sup 4} and 8.48·10{sup 3} M{sup −1} at 298 K, respectively. The docking results and calculated thermodynamics parameters may be suggested that the binding process is spontaneous and might involve van der Waals and hydrogen bonding forces.

Augmented wave ab initio EFG calculations: some methodological warnings

International Nuclear Information System (INIS)

Errico, Leonardo A.; Renteria, Mario; Petrilli, Helena M.

2007-01-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO 2 . The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects

Augmented wave ab initio EFG calculations: some methodological warnings

Energy Technology Data Exchange (ETDEWEB)

Errico, Leonardo A. [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Renteria, Mario [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Petrilli, Helena M. [Instituto de Fisica-DFMT, Universidade de Sao Paulo, C.P. 66318, 05315-970 Sao Paulo, SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br

2007-02-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO{sub 2}. The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects.

Theoretical study of a melting curve for tin

International Nuclear Information System (INIS)

Feng, Xi; Ling-Cang, Cai

2009-01-01

The melting curve of Sn has been calculated using the dislocation-mediated melting model with the 'zone-linking method'. The results are in good agreement with the experimental data. According to our calculation, the melting temperature of γ-Sn at zero pressure is about 436 K obtained by the extrapolation of the method from the triple point of Sn. The results show that this calculation method is better than other theoretical methods for predicting the melting curve of polymorphic material Sn. (condensed matter: structure, thermal and mechanical properties)

Ratio of νe/νμ in atmospheric neutrinos

International Nuclear Information System (INIS)

Barr, S.; Gaisser, T.K.; Tilav, S.

1988-01-01

When the effect of muon polarization is included, the calculated ratio ν e /ν μ for atmospheric neutrinos with energies above ≅ 200 MeV is increased by 10-20% compared to the result when polarization is neglected. We give an analytic derivation of this ratio for the artificial case of a power law differential spectrum of parent pions propagating in an atmosphere in which all pions and muons decay. This is sufficient to estimate the effect on the calculated ratio of electron-like to muon-like events induced by neutrino interactions in large underground detectors. (orig.)

Tesla Coil Theoretical Model and its Experimental Verification

Directory of Open Access Journals (Sweden)

Voitkans Janis

2014-12-01

Full Text Available In this paper a theoretical model of Tesla coil operation is proposed. Tesla coil is described as a long line with distributed parameters in a single-wire form, where the line voltage is measured across electrically neutral space. By applying the principle of equivalence of single-wire and two-wire schemes an equivalent two-wire scheme can be found for a single-wire scheme and the already known long line theory can be applied to the Tesla coil. A new method of multiple reflections is developed to characterize a signal in a long line. Formulas for calculation of voltage in Tesla coil by coordinate and calculation of resonance frequencies are proposed. The theoretical calculations are verified experimentally. Resonance frequencies of Tesla coil are measured and voltage standing wave characteristics are obtained for different output capacities in the single-wire mode. Wave resistance and phase coefficient of Tesla coil is obtained. Experimental measurements show good compliance with the proposed theory. The formulas obtained in this paper are also usable for a regular two-wire long line with distributed parameters.

Panels with low-Q-factor resonators with theoretically infinite sound-proofing ability at a single frequency

Science.gov (United States)

Lazarev, L. A.

2015-07-01

An infinite panel with two types of resonators regularly installed on it is theoretically considered. Each resonator is an air-filled cavity hermetically closed by a plate, which executes piston vibrations. The plate and air inside the cavity play the roles of mass and elasticity, respectively. Every other resonator is reversed. At a certain ratio between the parameters of the resonators at the tuning frequency of the entire system, the acoustic-pressure force that directly affects the panel can be fully compensated by the action forces of the resonators. In this case, the sound-proofing ability (transmission loss) tends to infinity. The presented calculations show that a complete transmission-loss effect can be achieved even with low- Q resonators.

A field theoretic model for static friction

OpenAIRE

Mahyaeh, I.; Rouhani, S.

2013-01-01

We present a field theoretic model for friction, where the friction coefficient between two surfaces may be calculated based on elastic properties of the surfaces. We assume that the geometry of contact surface is not unusual. We verify Amonton's laws to hold that friction force is proportional to the normal load.This model gives the opportunity to calculate the static coefficient of friction for a few cases, and show that it is in agreement with observed values. Furthermore we show that the ...

Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

Science.gov (United States)

Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

2007-06-01

The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.

Dosimetry and prescription in liver radioembolization with 90Y microspheres: 3D calculation of tumor-to-liver ratio from global 99mTc-MAA SPECT information

Science.gov (United States)

Mañeru, Fernando; Abós, Dolores; Bragado, Laura; Fuentemilla, Naiara; Caudepón, Fernando; Pellejero, Santiago; Miquelez, Santiago; Rubio, Anastasio; Goñi, Elena; Hernández-Vitoria, Araceli

2017-12-01

Dosimetry in liver radioembolization with 90Y microspheres is a fundamental tool, both for the optimization of each treatment and for improving knowledge of the treatment effects in the tissues. Different options are available for estimating the administered activity and the tumor/organ dose, among them the so-called partition method. The key factor in the partition method is the tumor/normal tissue activity uptake ratio (T/N), which is obtained by a single-photon emission computed tomography (SPECT) scan during a pre-treatment simulation. The less clear the distinction between healthy and tumor parenchyma within the liver, the more difficult it becomes to estimate the T/N ratio; therefore the use of the method is limited. This study presents a methodology to calculate the T/N ratio using global information from the SPECT. The T/N ratio is estimated by establishing uptake thresholds consistent with previously performed volumetry. This dose calculation method was validated against 3D voxel dosimetry, and was also compared with the standard partition method based on freehand regions of interest (ROI) outlining on SPECT slices. Both comparisons were done on a sample of 20 actual cases of hepatocellular carcinoma treated with resin microspheres. The proposed method and the voxel dosimetry method yield similar results, while the ROI-based method tends to over-estimate the dose to normal tissues. In addition, the variability associated with the ROI-based method is more extreme than the other methods. The proposed method is simpler than either the ROI or voxel dosimetry approaches and avoids the subjectivity associated with the manual selection of regions.

Nanoscale thermal transport: Theoretical method and application

Science.gov (United States)

Zeng, Yu-Jia; Liu, Yue-Yang; Zhou, Wu-Xing; Chen, Ke-Qiu

2018-03-01

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property. Project supported by the Nation Key Research and Development Program of China (Grant No. 2017YFB0701602) and the National Natural Science Foundation of China (Grant No. 11674092).

Theoretical and experimental study of image formation in scanning transmission electron microscopy

International Nuclear Information System (INIS)

Prunier epouse Mory, Claudie

1985-01-01

This thesis contains a theoretical and experimental study of image formation in a dedicated scanning transmission electron microscope (STEM). Using a detailed description of the different optical elements between the field emission source and the specimen, one calculates the shape and size of the primary probe of electrons impinging on the sample. This modelization enables to estimate the spatial resolution in the different imaging or microanalytical modes. The influence of the specimen and the role of the various detectors are taken into account to calculate the point spread function of the instrument in STEM imaging modes. An experimental study of the characteristic properties of phase contrast bright field micrographs and incoherent dark field ones is performed by comparison of digitally recorded images in similar conditions. Spatial resolution, contrast and signal/noise ratio are assessed by correlation methods, Fourier analysis and statistical considerations; one can deduce the optimum focusing conditions. Limits such as the point resolution on quasi-atomic metallic clusters are determined and an analysis of the capabilities of signal mixing concludes this work. Applications are offered in various domains such as the visualisation of small metallic particles, biomolecules and unstained biological sections. (author) [fr

Gel/Space Ratio Evolution in Ternary Composite System Consisting of Portland Cement, Silica Fume, and Fly Ash.

Science.gov (United States)

Wu, Mengxue; Li, Chen; Yao, Wu

2017-01-11

In cement-based pastes, the relationship between the complex phase assemblage and mechanical properties is usually described by the "gel/space ratio" descriptor. The gel/space ratio is defined as the volume ratio of the gel to the available space in the composite system, and it has been widely studied in the cement unary system. This work determines the gel/space ratio in the cement-silica fume-fly ash ternary system (C-SF-FA system) by measuring the reaction degrees of the cement, SF, and FA. The effects that the supplementary cementitious material (SCM) replacements exert on the evolution of the gel/space ratio are discussed both theoretically and practically. The relationship between the gel/space ratio and compressive strength is then explored, and the relationship disparities for different mix proportions are analyzed in detail. The results demonstrate that the SCM replacements promote the gel/space ratio evolution only when the SCM reaction degree is higher than a certain value, which is calculated and defined as the critical reaction degree (CRD). The effects of the SCM replacements can be predicted based on the CRD, and the theological predictions agree with the test results quite well. At low gel/space ratios, disparities in the relationship between the gel/space ratio and the compressive strength are caused by porosity, which has also been studied in cement unary systems. The ratio of cement-produced gel to SCM-produced gel ( G C to G S C M ratio) is introduced for use in analyzing high gel/space ratios, in which it plays a major role in creating relationship disparities.

Theoretical predictions for vehicular headways and their clusters

Science.gov (United States)

Krbálek, Milan

2013-11-01

This paper presents a derivation of analytical predictions for steady-state distributions of netto time gaps among clusters of vehicles moving inside a traffic stream. Using the thermodynamic socio-physical traffic model with short-ranged repulsion between particles (originally introduced in Krbálek and Helbing 2004 Physica A 333 370) we first derive the time-clearance distribution in the model and confront it with relation to the theoretical criteria for the acceptability of analytical clearance distributions. Consecutively, the approximating statistical distributions for the so-called time multi-clearances are calculated by means of the theory of functional convolutions. Moreover, all the theoretical surmises used during the above-mentioned calculations are evaluated by the statistical analysis of traffic data. The mathematical predictions acquired in this paper are thoroughly compared with relevant empirical quantities and discussed in the context of traffic theory.

High-throughput theoretical design of lithium battery materials

International Nuclear Information System (INIS)

Ling Shi-Gang; Gao Jian; Xiao Rui-Juan; Chen Li-Quan

2016-01-01

The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed. (topical review)

Temperature and air-fuel ratio dependent specific heat ratio functions for lean burned and unburned mixture

International Nuclear Information System (INIS)

Ceviz, M.A.; Kaymaz, I.

2005-01-01

The most important thermodynamic property used in heat release calculations for engines is the specific heat ratio. The functions proposed in the literature for the specific heat ratio are temperature dependent and apply at or near stoichiometric air-fuel ratios. However, the specific heat ratio is also influenced by the gas composition in the engine cylinder and especially becomes important for lean combustion engines. In this study, temperature and air-fuel ratio dependent specific heat ratio functions were derived to minimize the error by using an equilibrium combustion model for burned and unburned mixtures separately. After the error analysis between the equilibrium combustion model and the derived functions is presented, the results of the global specific heat ratio function, as varying with mass fraction burned, were compared with the proposed functions in the literature. The results of the study showed that the derived functions are more feasible at lean operating conditions of a spark ignition engine

Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

Energy Technology Data Exchange (ETDEWEB)

Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)

2014-09-15

In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.

The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations

Science.gov (United States)

Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi; Salaris, Maurizio; Mucciarelli, Alessio; Savino, Alessandro; Aparicio, Antonio; Silva Aguirre, Victor; Verma, Kuldeep

2018-04-01

We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction opacities, a few nuclear reaction rates, bolometric corrections, and the treatment of the overshooting efficiency for shrinking convective cores. The new model calculations cover a mass range between 0.1 and 15 M ⊙, 22 initial chemical compositions between [Fe/H] = ‑3.20 and +0.45, with helium to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site.

Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations.

Science.gov (United States)

Neto, Brenno A D; Viana, Barbara F L; Rodrigues, Thyago S; Lalli, Priscila M; Eberlin, Marcos N; da Silva, Wender A; de Oliveira, Heibbe C B; Gatto, Claudia C

2013-08-28

We describe the synthesis of novel mononuclear and dinuclear copper complexes and an investigation of their behaviour in solution using mass spectrometry (ESI-MS and ESI-MS/MS) and in the solid state using X-ray crystallography. The complexes were synthesized from two widely used diacetylpryridine (dap) ligands, i.e. 2,6-diacetylpyridinebis(benzoic acid hydrazone) and 2,6-diacetylpyridinebis(2-aminobenzoic acid hydrazone). Theoretical calculations (DFT) were used to predict the complex geometries of these new structures, their equilibrium in solution and energies associated with the transformations.

Ratio of a strange quark mass ms to up or down quark mass mu,d predicted by a quark propagator in the framework of the chiral perturbation theory

International Nuclear Information System (INIS)

Peng Jinsong; Meng Chengju; Pan Jihuan; Yuan Tongquan; Zhou Lijuan; Ma Weixing

2013-01-01

Based on the fully dressed quark propagator and chiral perturbation theory, we study the ratio of the strange quark mass m s to up or down quark mass m u,d . The ratio is related to the determination of quark masses which are fundamental input parameters of QCD Lagrangian in the Standard Model of particle physics and can not be directly measured since the quark is confined within a hadron. An accurate determination of these QCD free parameters is extremely important for both phenomenological and theoretical applications. We begin with a brief introduction to the non-perturbation QCD theory, and then study the mass ratio in the framework of the chiral perturbation theory (χPT) with a parameterized fully dressed quark propagator which describes confining fully dressed quark propagation and is analytic everywhere in the finite complex p 2 -plane and has no Lehmann representation so there are no quark production thresholds in any theoretical calculations of observable data. Our prediction for the ratio m s /m u,d is consistent with other model predictions such as Lattice QCD, instanton model, QCD sum rules and the empirical values used widely in the literature. As a by-product of this study, our theoretical results, together with other predictions of physical quantities that used this quark propagator in our previous publications, clearly show that the parameterized form of the fully dressed quark propagator is an applicable and reliable approximation to the solution of the Dyson-Schwinger Equation of quark propagator in the QCD. (authors)

Tesla coil theoretical model and experimental verification

OpenAIRE

Voitkans, Janis; Voitkans, Arnis

2014-01-01

Abstract – In this paper a theoretical model of a Tesla coil operation is proposed. Tesla coil is described as a long line with distributed parameters in a single-wired format, where the line voltage is measured against electrically neutral space. It is shown that equivalent two-wired scheme can be found for a single-wired scheme and already known long line theory can be applied to a Tesla coil. Formulas for calculation of voltage in a Tesla coil by coordinate and calculation of resonance fre...

K X-ray production cross sections, Kβ/Kα ratios, and radiative Auger ratios for protons impacting low-Z elements

International Nuclear Information System (INIS)

Cipolla, Sam J.

1999-01-01

A Cockcroft-Walton accelerator was used to produce 50-300 keV protons to excite characteristic X-rays from thick targets of elements from Z=21 to 32, using an efficiency-calibrated Si(Li) detector equipped with an ultra-thin window. X-ray production cross sections were determined and compared with prevailing theories. Special attention was paid to accounting for the radiative Auger effects (RAE) in the analysis of the X-ray energy spectra. Ratios of RAE to K α and K β intensities, as well as K β /K α ratios, will be compared to theoretical values

Non-perturbative background field calculations

International Nuclear Information System (INIS)

Stephens, C.R.; Department of Physics, University of Utah, Salt Lake City, Utah 84112)

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation: perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation. copyright 1988 Academic Press, Inc

Gel/Space Ratio Evolution in Ternary Composite System Consisting of Portland Cement, Silica Fume, and Fly Ash

Directory of Open Access Journals (Sweden)

Mengxue Wu

2017-01-01

Full Text Available In cement-based pastes, the relationship between the complex phase assemblage and mechanical properties is usually described by the “gel/space ratio” descriptor. The gel/space ratio is defined as the volume ratio of the gel to the available space in the composite system, and it has been widely studied in the cement unary system. This work determines the gel/space ratio in the cement-silica fume-fly ash ternary system (C-SF-FA system by measuring the reaction degrees of the cement, SF, and FA. The effects that the supplementary cementitious material (SCM replacements exert on the evolution of the gel/space ratio are discussed both theoretically and practically. The relationship between the gel/space ratio and compressive strength is then explored, and the relationship disparities for different mix proportions are analyzed in detail. The results demonstrate that the SCM replacements promote the gel/space ratio evolution only when the SCM reaction degree is higher than a certain value, which is calculated and defined as the critical reaction degree (CRD. The effects of the SCM replacements can be predicted based on the CRD, and the theological predictions agree with the test results quite well. At low gel/space ratios, disparities in the relationship between the gel/space ratio and the compressive strength are caused by porosity, which has also been studied in cement unary systems. The ratio of cement-produced gel to SCM-produced gel ( G C to G S C M ratio is introduced for use in analyzing high gel/space ratios, in which it plays a major role in creating relationship disparities.

Theoretical Provision of Tax Transformation

Directory of Open Access Journals (Sweden)

Feofanova Iryna V.

2016-05-01

Full Text Available The article is aimed at defining the questions, giving answers to which is necessary for scientific substantiation of the tax transformation in Ukraine. The article analyzes the structural-logical relationships of the theories, providing substantiation of tax systems and transformation of them. Various views on the level of both the tax burden and the distribution of the tax burden between big and small business have been systematized. The issues that require theoretical substantiation when choosing a model of tax system have been identified. It is determined that shares of both indirect and direct taxes and their rates can be substantiated by calculations on the basis of statistical data. The results of the presented research can be used to develop the algorithm for theoretical substantiation of tax transformation

Friction and wear calculation methods

CERN Document Server

Kragelsky, I V; Kombalov, V S

1981-01-01

Friction and Wear: Calculation Methods provides an introduction to the main theories of a new branch of mechanics known as """"contact interaction of solids in relative motion."""" This branch is closely bound up with other sciences, especially physics and chemistry. The book analyzes the nature of friction and wear, and some theoretical relationships that link the characteristics of the processes and the properties of the contacting bodies essential for practical application of the theories in calculating friction forces and wear values. The effect of the environment on friction and wear is a

Theoretical Evaluation of the Maximum Work of Free-Piston Engine Generators

Science.gov (United States)

Kojima, Shinji

2017-01-01

Utilizing the adjoint equations that originate from the calculus of variations, we have calculated the maximum thermal efficiency that is theoretically attainable by free-piston engine generators considering the work loss due to friction and Joule heat. Based on the adjoint equations with seven dimensionless parameters, the trajectory of the piston, the histories of the electric current, the work done, and the two kinds of losses have been derived in analytic forms. Using these we have conducted parametric studies for the optimized Otto and Brayton cycles. The smallness of the pressure ratio of the Brayton cycle makes the net work done negative even when the duration of heat addition is optimized to give the maximum amount of heat addition. For the Otto cycle, the net work done is positive, and both types of losses relative to the gross work done become smaller with the larger compression ratio. Another remarkable feature of the optimized Brayton cycle is that the piston trajectory of the heat addition/disposal process is expressed by the same equation as that of an adiabatic process. The maximum thermal efficiency of any combination of isochoric and isobaric heat addition/disposal processes, such as the Sabathe cycle, may be deduced by applying the methods described here.

Experimental and theoretical electron-scattering cross-section data for dichloromethane

Science.gov (United States)

Krupa, K.; Lange, E.; Blanco, F.; Barbosa, A. S.; Pastega, D. F.; Sanchez, S. d'A.; Bettega, M. H. F.; García, G.; Limão-Vieira, P.; Ferreira da Silva, F.

2018-04-01

We report on a combination of experimental and theoretical investigations into the elastic differential cross sections (DCSs) and integral cross sections for electron interactions with dichloromethane, C H2C l2 , in the incident electron energy over the 7.0-30 eV range. Elastic electron-scattering cross-section calculations have been performed within the framework of the Schwinger multichannel method implemented with pseudopotentials (SMCPP), and the independent-atom model with screening-corrected additivity rule including interference-effects correction (IAM-SCAR+I). The present elastic DCSs have been found to agree reasonably well with the results of IAM-SCAR+I calculations above 20 eV and also with the SMC calculations below 30 eV. Although some discrepancies were found for 7 eV, the agreement between the two theoretical methodologies is remarkable as the electron-impact energy increases. Calculated elastic DCSs are also reported up to 10000 eV for scattering angles from 0° to 180° together with total cross section within the IAM-SCAR+I framework.

The heat of formation of the acetyl cation: a theoretical evaluation

Science.gov (United States)

Smith, Brian J.; Radom, Leo

1990-12-01

Ab initio molecular orbital calculations have been used to obtain the heat of formation of the acetyl cation. In one set of calculations, the reverse activation barrier for the production of acetyl cation from acetaldehyde has been shown to be significantly different zero and the value obtained (9.8 kJ mol-1 at 298 K) has been used to correct the [Delta]Hof298 (CH3CO+) value derived from appearance energy measurements. In a second set of calculations, [Delta]H°f298 (CH3CO+) has been obtained from the calculated heats of a number of reactions involving the acetyl cation together with experimental heats of formation for the species involved. The best theoretical estimate for [Delta]H°f298 (CH3CO+), obtained as a mean of results from the two approaches, is 658 kJ mol-1. The best theoretical estimate for [Delta]H°f0(CH3CO+), obtained in a similar manner, is 665 kJ mol-1.

Calculation of drop course of control rod assembly in PWR

International Nuclear Information System (INIS)

Zhou Xiaojia; Mao Fei; Min Peng; Lin Shaoxuan

2013-01-01

The validation of control rod drop performance is an important part of safety analysis of nuclear power plant. Development of computer code for calculating control rod drop course will be useful for validating and improving the design of control rod drive line. Based on structural features of the drive line, the driving force on moving assembly was analyzed and decomposed, the transient value of each component of the driving force was calculated by choosing either theoretical method or numerical method, and the simulation code for calculating rod cluster control assembly (RCCA) drop course by time step increase was achieved. The analysis results of control rod assembly drop course calculated by theoretical model and numerical method were validated by comparing with RCCA drop test data of Qinshan Phase Ⅱ 600 MW PWR. It is shown that the developed RCCA drop course calculation code is suitable for RCCA in PWR and can correctly simulate the drop course and the stress of RCCA. (authors)

Improved theoretical model of InN optical properties

International Nuclear Information System (INIS)

Ferreira da Silva, A.; Chubaci, J.F.D.; Matsuoka, M.; Freitas, J.A. Jr.; Tischler, J.G.; Baldissera, G.; Persson, C.

2014-01-01

The optical properties of InN are investigated theoretically by employing the projector augmented wave (PAW) method within Green's function and the screened Coulomb interaction approximation (GW o ). The calculated results are compared to previously reported calculations which use local density approximation combined with the scissors-operator approximation. The results of the present calculation are compared with reported values of the InN bandgap and with low temperature near infrared luminescence measurements of InN films deposited by a modified Ion Beam Assisted Deposition technique. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

A note on Youden's J and its cost ratio

Directory of Open Access Journals (Sweden)

Smits Niels

2010-09-01

Full Text Available Abstract Background The Youden index, the sum of sensitivity and specificity minus one, is an index used for setting optimal thresholds on medical tests. Discussion When using this index, one implicitly uses decision theory with a ratio of misclassification costs which is equal to one minus the prevalence proportion of the disease. It is doubtful whether this cost ratio truly represents the decision maker's preferences. Moreover, in populations with a different prevalence, a selected threshold is optimal with reference to a different cost ratio. Summary The Youden index is not a truly optimal decision rule for setting thresholds because its cost ratio varies with prevalence. Researchers should look into their cost ratio and employ it in a decision theoretic framework to obtain genuinely optimal thresholds.

The role of B/D ratio and A/D ratio to defferentiate malignancy from benignancy in distal extrahepatic bile duct obstruction

International Nuclear Information System (INIS)

Rhim, Hyun Chul; Baek, JUng Hwan; Jeon, Eui Yong; Koh, Byung Hee; Cho, On Koo; Kim, Young Hwan

1994-01-01

To determine wheter bilirubin/extrahepatic bile duct diameter ratio(B/D ratio) or alkalinephosphatase/extrahepatic bile duct diameter ratio (A/D ratio) can be used to differentiate malignant from benigndisease in distal extrahepatic bile duct obstruction during ultrasonographic examination. We retrospectively reviewed the sonograms and laboratory data of 100 patients with obstructive jaundice (benign : n=50, malignant: : n=50). The diagnosis was confirmed either surgically (n=66) or clinically (n=34). The B/D ratio and A/D radio were calculated by means of dividing total bilirubin (mg/dl) and alkaline phosphatase (I.U.)respectively by maximum extrahepatic bile duct diameter(mm) on ultrasonogram. Significant difference in B/D ratio was found between the benignancy (0.28+0.25) and malignancy (0.98+0.84) groups (P<0.001). Significant difference in A/D ratio was also found between the benignancy (15.00+10.22) and malignancy (32.44+30.28) groups(P<0.001) Accuracies to predict malignancy according to criteria of B/D and A/D ratios were less than 75% and 65%respectively. On the other hand, the positive predictive value and specificity were relatively high. The B/D ratio and A/D ratio calculated from ultrasonograms can be used as a valuable screening index todifferentiate malignancy from benignacy in patients with distal extrahepatic bile duct obstruction, especially when the sonography is difficult because of the interposition of bowel gas or obesity

Sex Ratios, Economic Power, and Women's Roles: A Theoretical Extension and Empirical Test.

Science.gov (United States)

South, Scott J.

1988-01-01

Tested hypotheses concerning sex ratios, women's roles, and economic power with data from 111 countries. Found undersupply of women positively associated with proportion of women who marry and fertility rate; inversely associated with women's average age at marriage, literacy rate, and divorce rate. Suggests women's economic power may counteract…

Kβ/Kα X-ray intensity ratios for some elements in the atomic number range 28≤Z≤39 at 16.896 keV

Directory of Open Access Journals (Sweden)

R. Yılmaz

2017-07-01

Full Text Available The K shell intensity ratios (Kβ/Kα have been experimentally determined for some elements in the atomic number range 28 ≤ Z ≤ 39 by using secondary excitation method. K X-rays emitted by samples have been counted by a Si (Li detector with 160 eV resolutions at 5.9 keV. The measured values were compared with the theoretical and experimental values. In general, the values obtained are in good agreement with the calculated values.

Poisson's ratio and Young's modulus of lipid bilayers in different phases

Directory of Open Access Journals (Sweden)

Tayebeh eJadidi

2014-04-01

Full Text Available A general computational method is introduced to estimate the Poisson's ratio for membranes with small thickness.In this method, the Poisson's ratio is calculated by utilizing a rescaling of inter-particle distancesin one lateral direction under periodic boundary conditions. As an example for the coarse grained lipid model introduced by Lenz and Schmid, we calculate the Poisson's ratio in the gel, fluid, and interdigitated phases. Having the Poisson's ratio, enable us to obtain the Young's modulus for the membranes in different phases. The approach may be applied to other membranes such as graphene and tethered membranes in orderto predict the temperature dependence of its Poisson's ratio and Young's modulus.

Precise measurements and theoretical calculations of He-like ion resonance line satellites radiated from Be-, B-, C-, N-, O-, and F-like ions

International Nuclear Information System (INIS)

Faenov, A.Ya.; Pikuz, S.A.; Shlyaptseva, A.S.

1994-01-01

Spectra with spectral resolution λ/Δλ∼ =3000-7000 in the vicinity of the He-like ion resonance lines Mg, Al, Si, P, S were obtained in CO 2 laser-produced plasma. The wavelengths of these satellites were measured and compared with numerical calculations. Identification of lines or a group of overlapping lines was performed. Twenty-two transitions of dielectronic satellites for Be-like ions, 41 transitions for B-like, 40 transitions for C-like, 22 transitions for N-like, 12 transitions for O-like ions and 2 transitions for F-like ions were identified. The average between theoretical and experimental wavelengths was ±(0.0005-0.001) A, but in some cases it was ±(0.002-0.003) A. (orig.)

Precise measurements and theoretical calculations of He-like ion resonance line satellites radiated from Be-, B-, C-, N-, O-, and F-like ions

Energy Technology Data Exchange (ETDEWEB)

Faenov, A.Ya. [MISDC, NPO `VNIIFTRI`, Mendeleevo (Russian Federation); Pikuz, S.A. [P.N. Lebedev Physical Inst., Russian Academy of Sciences, Moscow (Russian Federation); Shlyaptseva, A.S. [Inst. of Technical Glasses, Moscow (Russian Federation)

1994-01-01

Spectra with spectral resolution {lambda}/{Delta}{lambda}{approx} =3000-7000 in the vicinity of the He-like ion resonance lines Mg, Al, Si, P, S were obtained in CO{sub 2} laser-produced plasma. The wavelengths of these satellites were measured and compared with numerical calculations. Identification of lines or a group of overlapping lines was performed. Twenty-two transitions of dielectronic satellites for Be-like ions, 41 transitions for B-like, 40 transitions for C-like, 22 transitions for N-like, 12 transitions for O-like ions and 2 transitions for F-like ions were identified. The average between theoretical and experimental wavelengths was {+-}(0.0005-0.001) A, but in some cases it was {+-}(0.002-0.003) A. (orig.).

Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

International Nuclear Information System (INIS)

Taher, F.; Kabbani, A.; Ani-El Houte, W.

2004-01-01

Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

MCNP calculation for calibration curve of X-ray fluorescence analysis

International Nuclear Information System (INIS)

Tan Chunming; Wu Zhifang; Guo Xiaojing; Xing Guilai; Wang Zhentao

2011-01-01

Due to the compositional variation of the sample, linear relationship between the element concentration and fluorescent intensity will not be well maintained in most X-ray fluorescence analysis. To overcome this, we use MCNP program to simulate fluorescent intensity of Fe (0∼100% concentration range) within binary mixture of Cr and O which represent typical strong absorption and weak absorption conditions respectively. The theoretic calculation shows that the relationship can be described as a curve determined by parameter p and value of p can be obtained with given absorption coefficient of substrate elements and element under detection. MCNP simulation results are consistent with theoretic calculation. Our research reveals that MCNP program can calculate the Calibration Curve of X-ray fluorescence very well. (authors)

Determination of Ca/P molar ratio in hydroxyapatite (HA) by X-ray fluorescence technique

International Nuclear Information System (INIS)

Scapin, Marcos A.; Guilhen, Sabine N.; Cotrim, Marycel E.B.; Pires, Maria Ap. F.

2015-01-01

Hydroxyapatite (HA) is a mineral composed of calcium phosphate employed for endodontics, restorative dentistry and other applications in orthopedics and prosthesis. Additionally, this biomaterial is an inexpensive but efficient adsorbent for the removal of heavy metals and other unwanted species of contaminated liquid effluents. This is especially interesting when low-cost effective remediation is required. A Ca / P molar ratio of 1.667 is consistent with the theoretical Ca / P ratio for calcium hydroxyapatite with a compositional formula of Ca 10 (PO 4 ) 6 (OH) 2 , which properties are well discussed in the literature. The aim of this work was to implement and validate a methodology for simultaneous determination of major and minor constituents in the hydroxyapatite (HA) as well as providing the Ca / P molar ratio. To accomplish these achievements, wavelength dispersive X-ray fluorescence spectroscopy (WDXRF) was applied. This is a non-destructive technique that requires no chemical treatment, enabling fast chemical analysis in a wide variety of samples, with no hazardous waste being generated as a result of the process of determination. A standard reference material from NIST (SRM 1400 – Bone Ash) was used to validate the methodology for the determination of magnesium, phosphorus, potassium, calcium, iron, zinc, strontium and the Ca / P ratio in HA samples by WDXRF. The Z-score test was applied as a statistical tool and showed that the calculated values were of less than 1.8 for all the measured analytes. (author)

Determination of Ca/P molar ratio in hydroxyapatite (HA) by X-ray fluorescence technique

Energy Technology Data Exchange (ETDEWEB)

Scapin, Marcos A.; Guilhen, Sabine N.; Cotrim, Marycel E.B.; Pires, Maria Ap. F., E-mail: mascapin@usp.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

2015-07-01

Hydroxyapatite (HA) is a mineral composed of calcium phosphate employed for endodontics, restorative dentistry and other applications in orthopedics and prosthesis. Additionally, this biomaterial is an inexpensive but efficient adsorbent for the removal of heavy metals and other unwanted species of contaminated liquid effluents. This is especially interesting when low-cost effective remediation is required. A Ca / P molar ratio of 1.667 is consistent with the theoretical Ca / P ratio for calcium hydroxyapatite with a compositional formula of Ca{sub 10}(PO{sub 4}){sub 6}(OH){sub 2}, which properties are well discussed in the literature. The aim of this work was to implement and validate a methodology for simultaneous determination of major and minor constituents in the hydroxyapatite (HA) as well as providing the Ca / P molar ratio. To accomplish these achievements, wavelength dispersive X-ray fluorescence spectroscopy (WDXRF) was applied. This is a non-destructive technique that requires no chemical treatment, enabling fast chemical analysis in a wide variety of samples, with no hazardous waste being generated as a result of the process of determination. A standard reference material from NIST (SRM 1400 – Bone Ash) was used to validate the methodology for the determination of magnesium, phosphorus, potassium, calcium, iron, zinc, strontium and the Ca / P ratio in HA samples by WDXRF. The Z-score test was applied as a statistical tool and showed that the calculated values were of less than 1.8 for all the measured analytes. (author)

Tautomers and Acid Dissociation Constants of 6-Selenoguanine from Density Functional Theoretical Calculations

International Nuclear Information System (INIS)

Kim, Yong Seong; Jang, Yun Hee; Cho, Hyun; Hwang, Sun Gu

2010-01-01

The relative stabilities of the tautomers of SeG were calculated. In the aqueous phase, amino-seleno form was the major tautomer of neutral SeG with a minor contribution from the other amino-seleno form. The presence of the selenolic form was negligible from the calculations. The microscopic and macroscopic pKa values in the aqueous phase were calculated from this scheme. The calculated pKa value was in good agreement with the experimental data. These results demonstrated that this method could predict and explain the acid-base properties of SeG and could be used to understand the behavior of the species. A number of analogues of nucleic acid bases have been the target of extensive studies because of their importance in many biological studies. The oxygen of both purine and pyrimidine bases is substituted with sulfur or selenium to produce an important class of analogues. 6-Selenoguanine (SeG) has a significant activity against L5178Y lymphoma cells. However, the detailed mechanism of the antiplastic action is not known yet. Information on the acid dissociation constants and the tautomerism of the molecules is required to provide a molecular level understanding of biological processes. Proton-transfer in the nucleic acid pairs and the presence of the tautomeric equilibrium play an important role in the mispair formation during the DNA replication

Theoretical calculations of oxygen relaxation in YBa2Cu3O6+x ceramics

Science.gov (United States)

Mi, Y.; Schaller, R.; Sathish, S.; Benoit, W.

1991-12-01

A two-dimensional theoretical model of stress-induced point-defect relaxation in a layered structure is presented, with a detailed discussion of the special case of YBa2Cu3O6+x. The experimental results of oxygen relaxation in YBa2Cu3O6+x can be explained qualitatively by this model.

Model calculation of the characteristic mass for convective and diffusive vapor transport in graphite furnace atomic absorption spectrometry

Energy Technology Data Exchange (ETDEWEB)

Bencs, László, E-mail: bencs.laszlo@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Laczai, Nikoletta [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Ajtony, Zsolt [Institute of Food Science, University of West Hungary, H-9200 Mosonmagyaróvár, Lucsony utca 15–17 (Hungary)

2015-07-01

A combination of former convective–diffusive vapor-transport models is described to extend the calculation scheme for sensitivity (characteristic mass — m{sub 0}) in graphite furnace atomic absorption spectrometry (GFAAS). This approach encompasses the influence of forced convection of the internal furnace gas (mini-flow) combined with concentration diffusion of the analyte atoms on the residence time in a spatially isothermal furnace, i.e., the standard design of the transversely heated graphite atomizer (THGA). A couple of relationships for the diffusional and convectional residence times were studied and compared, including in factors accounting for the effects of the sample/platform dimension and the dosing hole. These model approaches were subsequently applied for the particular cases of Ag, As, Cd, Co, Cr, Cu, Fe, Hg, Mg, Mn, Mo, Ni, Pb, Sb, Se, Sn, V and Zn analytes. For the verification of the accuracy of the calculations, the experimental m{sub 0} values were determined with the application of a standard THGA furnace, operating either under stopped, or mini-flow (50 cm{sup 3} min{sup −1}) of the internal sheath gas during atomization. The theoretical and experimental ratios of m{sub 0}(mini-flow)-to-m{sub 0}(stop-flow) were closely similar for each study analyte. Likewise, the calculated m{sub 0} data gave a fairly good agreement with the corresponding experimental m{sub 0} values for stopped and mini-flow conditions, i.e., it ranged between 0.62 and 1.8 with an average of 1.05 ± 0.27. This indicates the usability of the current model calculations for checking the operation of a given GFAAS instrument and the applied methodology. - Highlights: • A calculation scheme for convective–diffusive vapor loss in GFAAS is described. • Residence time (τ) formulas were compared for sensitivity (m{sub 0}) in a THGA furnace. • Effects of the sample/platform dimension and dosing hole on τ were assessed. • Theoretical m{sub 0} of 18 analytes were

Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.

Science.gov (United States)

Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P

2017-12-01

The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.

Theoretical and experimental study of resonant inelastic X-ray scattering for NiO

International Nuclear Information System (INIS)

Kotani, A.; Matsubara, M.; Uozumi, T.; Ghiringhelli, G.; Fracassi, F.; Dallera, C.; Tagliaferri, A.; Brookes, N.B.; Braicovich, L.

2006-01-01

Resonant inelastic X-ray scattering (RIXS) spectra for Ni 2p to 3d excitation and 3d to 2p de-excitation of NiO are studied both theoretically and experimentally. Theoretical calculations with a single impurity Anderson model (SIAM) describe the charge transfer (CT) and d-d excitations in RIXS, and detailed study is made for the CT energy. High resolution RIXS measurements reveal the precise d-d excitation structure and its polarization dependence, and they are well reproduced by the SIAM calculation

Theoretical study of nuclear physics with strangeness at Nankai University

International Nuclear Information System (INIS)

Ning Pingzhi

2007-01-01

Theoretical study of nuclear physics with strangeness from the nuclear physics group at Nankai university is briefly introduced. Theoretical calculations on hyperon mean free paths in nuclear medium have been done. The other 4 topics in the area of strangeness nuclear physics are the effect of different baryon impurities in nucleus, the heavy flavored baryon hypernuclei, the eta-mesons in nuclear matter and the properties of kaonic nuclei. (authors)

Correlation Between Cometary Gas/Dust Ratios and Heliocentric Distance

Science.gov (United States)

Harrington, Olga; Womack, Maria; Lastra, Nathan

2017-10-01

We compiled CO-based gas/dust ratios for several comets out to heliocentric distances, rh, of 8 au to probe whether there is a noticeable change in comet behavior over the range that water-ice sublimation starts. Previously, gas/dust ratios were calculated for an ensemble of comets using Q(CO2)/efp values derived from infrared measurements, which showed that the gas/dust ratio follows a rh-2 within 4 AU, but is flat at greater distances (Bauer et al. 2015). Our project focuses on gas/dust ratios for which CO is assumed to be the dominant gas, in order to test whether similar breaks in slope occur for CO. The gas/dust ratios were calculated from measurements of CO production rates (mostly from millimeter-wavelength spectroscopy) and reflected sunlight of comets (mostly via reported visual magnitudes of dusty comets). We present our new CO-based gas/dust ratios at different heliocentric distances, compare them to existing CO2-based gas/dust ratios, and discuss implications for CO-driven and CO2-driven activity. We discuss O.H. acknowledges support from the Hartmann Student Travel Grant program. M.W. acknowledges support from NSF grant AST-1615917.

The structure, vibrational spectra and nonlinear optical properties of the L-lysine × tartaric acid complex—Theoretical studies

Science.gov (United States)

Drozd, M.; Marchewka, M. K.

2006-05-01

The room temperature X-ray studies of L-lysine × tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine × tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of β.

Cubic scaling GW: Towards fast quasiparticle calculations

Czech Academy of Sciences Publication Activity Database

Liu, P.; Kaltak, M.; Klimeš, Jiří; Kresse, G.

2016-01-01

Roč. 94, č. 16 (2016), s. 165109 ISSN 2469-9950 Institutional support: RVO:61388955 Keywords : MEAN-FIELD THEORY * ELECTRONIC-STRUCTURE CALCULATIONS * AUGMENTED- WAVE METHOD Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.836, year: 2016

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

Science.gov (United States)

Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher; Karshenas, Cyrus; Rabani, Eran; Baer, Roi

2014-08-15

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

Theoretical solid state physics

CERN Document Server

Haug, Albert

2013-01-01

Theoretical Solid State Physics, Volume 1 focuses on the study of solid state physics. The volume first takes a look at the basic concepts and structures of solid state physics, including potential energies of solids, concept and classification of solids, and crystal structure. The book then explains single-electron approximation wherein the methods for calculating energy bands; electron in the field of crystal atoms; laws of motion of the electrons in solids; and electron statistics are discussed. The text describes general forms of solutions and relationships, including collective electron i

Validation of DNA-based identification software by computation of pedigree likelihood ratios.

Science.gov (United States)

Slooten, K

2011-08-01

Disaster victim identification (DVI) can be aided by DNA-evidence, by comparing the DNA-profiles of unidentified individuals with those of surviving relatives. The DNA-evidence is used optimally when such a comparison is done by calculating the appropriate likelihood ratios. Though conceptually simple, the calculations can be quite involved, especially with large pedigrees, precise mutation models etc. In this article we describe a series of test cases designed to check if software designed to calculate such likelihood ratios computes them correctly. The cases include both simple and more complicated pedigrees, among which inbred ones. We show how to calculate the likelihood ratio numerically and algebraically, including a general mutation model and possibility of allelic dropout. In Appendix A we show how to derive such algebraic expressions mathematically. We have set up these cases to validate new software, called Bonaparte, which performs pedigree likelihood ratio calculations in a DVI context. Bonaparte has been developed by SNN Nijmegen (The Netherlands) for the Netherlands Forensic Institute (NFI). It is available free of charge for non-commercial purposes (see www.dnadvi.nl for details). Commercial licenses can also be obtained. The software uses Bayesian networks and the junction tree algorithm to perform its calculations. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

Calculation of magnetic hyperfine constants

International Nuclear Information System (INIS)

Bufaical, R.F.; Maffeo, B.; Brandi, H.S.

1975-01-01

The magnetic hyperfine constants of the V sub(K) center in CaF 2 , SrF 2 and BaF 2 have been calculated assuming a phenomenological model, based on the F 2 - 'central molucule', to describe the wavefunction of the defect. Calculations have shown that introduction of a small degree of covalence, between this central molecule and neighboring ions, is necessary to improve the electronic structure description of the defect. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of the ions neighboring the central molecule; these relaxations have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different theoretical methods have been used

Slow dynamics at critical points: the field-theoretical perspective

International Nuclear Information System (INIS)

Gambassi, Andrea

2006-01-01

The dynamics at a critical point provides a simple instance of slow collective evolution, characterised by aging phenomena and by a violation of the fluctuation-dissipation relation even for long times. By virtue of the universality in critical phenomena it is possible to provide quantitative predictions for some aspects of these behaviours by field-theoretical methods. We review some of the theoretical results that have been obtained in recent years for the relevant (universal) quantities, such as the fluctuation-dissipation ratio, associated with the non-equilibrium critical dynamics

Theoretical and computational analyses of LNG evaporator

Science.gov (United States)

Chidambaram, Palani Kumar; Jo, Yang Myung; Kim, Heuy Dong

2017-04-01

Theoretical and numerical analysis on the fluid flow and heat transfer inside a LNG evaporator is conducted in this work. Methane is used instead of LNG as the operating fluid. This is because; methane constitutes over 80% of natural gas. The analytical calculations are performed using simple mass and energy balance equations. The analytical calculations are made to assess the pressure and temperature variations in the steam tube. Multiphase numerical simulations are performed by solving the governing equations (basic flow equations of continuity, momentum and energy equations) in a portion of the evaporator domain consisting of a single steam pipe. The flow equations are solved along with equations of species transport. Multiphase modeling is incorporated using VOF method. Liquid methane is the primary phase. It vaporizes into the secondary phase gaseous methane. Steam is another secondary phase which flows through the heating coils. Turbulence is modeled by a two equation turbulence model. Both the theoretical and numerical predictions are seen to match well with each other. Further parametric studies are planned based on the current research.

An experimental and theoretical investigation of creep buckling

International Nuclear Information System (INIS)

Ohya, H.

1977-01-01

The purpose of the present paper is to investigate creep buckling phenomena and the methods of analysis. Creep buckling experiments were performed on aluminum alloy 2024-T4 cylindrical shells having radius to thickness ratios of 16, 25, 50 and 80, in single, double and triple step axial compression at 250 0 C. It was observed that buckling occurred at one of the edges and the buckling mode depended on the radius to thickness ratio and also on the applied stress level. Thicker cylinders buckled in axisymmetric mode. Thinner ones under higher applied stress levels buckled in the asymmetric mode, whereas they under lower applied stress levels buckled in the axisymmetric mode. Creep buckling times were obtained from end shortening record of the cylinders. Experimental results were compared with theoretical values obtained by the following two methods. One is a simplified method to estimate buckling times, proposed by Gerard et al., Papirno et al. and others. The method is based on the fact that the creep buckling solutions are analogous to those of plastic buckling under a certain assumption. It was found that the bukling times could be reasonably estimated by this simplified method. The other is a finite element computer program for axisymmetric thin shells. This program is based on the incremental theory and can treat thermoelastoplastic creep analysis of axisymmetric thin shells with large deflection. Creep deformation behavior of cylindrical shells under axial compression and buckling times were calculated by the program and the effects of plasticity on buckling times were also investigated

Posterior distributions for likelihood ratios in forensic science.

Science.gov (United States)

van den Hout, Ardo; Alberink, Ivo

2016-09-01

Evaluation of evidence in forensic science is discussed using posterior distributions for likelihood ratios. Instead of eliminating the uncertainty by integrating (Bayes factor) or by conditioning on parameter values, uncertainty in the likelihood ratio is retained by parameter uncertainty derived from posterior distributions. A posterior distribution for a likelihood ratio can be summarised by the median and credible intervals. Using the posterior mean of the distribution is not recommended. An analysis of forensic data for body height estimation is undertaken. The posterior likelihood approach has been criticised both theoretically and with respect to applicability. This paper addresses the latter and illustrates an interesting application area. Copyright © 2016 The Chartered Society of Forensic Sciences. Published by Elsevier Ireland Ltd. All rights reserved.

A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Xie, Jiafeng; Si, M. S., E-mail: sims@lzu.edu.cn; Yang, D. Z.; Zhang, Z. Y.; Xue, D. S. [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China)

2014-08-21

Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen saturation. Both the two types of nanoribbons are shown to be indirect semiconductors. An enhanced energy gap of around 1 eV can be realized when the ribbon's width decreases to ∼10 Å. The underlying physics is ascribed to the quantum confinement effect. More importantly, the parameters to describe quantum confinement are obtained by fitting the calculated band gaps with respect to their widths. The results show that the quantum confinement in armchair nanoribbons is stronger than that in zigzag ones. This study provides an efficient approach to tune the band gap in BPNRs.

Lagoa Real design. Cachoeira mine. Uranium ratio from gamma profile

International Nuclear Information System (INIS)

Juliao, B.

1984-06-01

This paper presents the satisfactory accuracy of uranium ratio from gamma profile, using an equation from simple regression. The comparative study between radiometric ratios calculated from gamma data in boreholes and uranium ratio determined by Delayed Neutron Analysis shows a good measure of correlation in Cachoeira Mines. (author)

Bioactivity of Isoflavones: Assessment through a Theoretical Model as a Way to Obtain a “Theoretical Efficacy Related to Estradiol (TERE)”

Science.gov (United States)

Campos, Maria da Graça R.; Matos, Miguel Pires

2010-01-01

The increase of human life span will have profound implications in Public Health in decades to come. By 2030, there will be an estimated 1.2 billion women in post-menopause. Hormone Replacement Therapy with synthetic hormones is still full of risks and according to the latest developments, should be used for the shortest time possible. Searching for alternative drugs is inevitable in this scenario and science must provide physicians with other substances that can be used to treat the same symptoms with less side effects. Systematic research carried out on this field of study is focusing now on isoflavones but the randomised controlled trials and reviews of meta-analysis concerning post-menopause therapy, that could have an important impact on human health, are very controversial. The aim of the present work was to establish a theoretical calculation suitable for use as a way to estimate the “Theoretical Efficacy (TE)” of a mixture with different bioactive compounds as a way to obtain a “Theoretical Efficacy Related to Estradiol (TERE)”. The theoretical calculation that we propose in this paper integrates different knowledge about this subject and sets methodological boundaries that can be used to analyse already published data. The outcome should set some consensus for new clinical trials using isoflavones (isolated or included in mixtures) that will be evaluated to assess their therapeutically activity. This theoretical method for evaluation of a possible efficacy could probably also be applied to other herbal drug extracts when a synergistic or contradictory bio-effect is not verified. In this way, it we may contribute to enlighten and to the development of new therapeutic approaches. PMID:20386649

Experimental and theoretical investigation on photocatalytic activities of 1D Ag/Ag2WO4 nanostructures

Science.gov (United States)

Liu, Danqing; Huang, Weicheng; Li, Long; Liu, Lu; Sun, Xiaojun; Liu, Bo; Yang, Bin; Guo, Chongshen

2017-09-01

Ag2WO4 is a significant photocatalyst that responds to UV light irradiation only, which greatly hinders it for further practical application for solar light. To address this problem, herein, 1D plasmonic Ag/Ag2WO4 photocatalysts have been fabricated by a successive process including hydrothermal synthesis to obtain Ag2WO4 followed by an additional in situ chemical-reduction process for Ag decoration. Then, the structural features, optical properties, and electronic structures of Ag2WO4 and Ag/Ag2WO4 nanowires were systematically investigated via a combination of theoretical calculations and experimental evidence. The plasmon-enhanced Ag/Ag2WO4 nanowires exhibited higher visible-light-driven photocatalytic activity, which performed a desired photodestruction ratio of 91.2% on methylene blue within 60 min and good stability in five cycles. The Ag decoration greatly facilitates visible-light harvesting and thus promotes photogenerated radical oxidation to dye, which is evidenced by the higher hydroxyl radical level of Ag/Ag2WO4 detected in the ESR test during the photocatalytic process. The theoretical calculation based on density functional theory indicates that Ag nanoparticles formed on the surface of Ag2WO4 could narrow the band gap of Ag2WO4. In addition, the surface plasmon resonance absorption effect and fast charge transfer effect in the metal-semiconductor system contribute to the photocatalytic performance of Ag/Ag2WO4.

Present status of the theoretical relativistic plasma SHF electronics

International Nuclear Information System (INIS)

Kuzelev, M.V.; Rukhadze, A.A.

2000-01-01

Paper presents a review of theoretical investigations into powerful sources of SHF waves grounded on the forced emission of relativistic electron beams in plasma wave guides and resonator. Emission sources operating under amplification of a certain inlet signal and under generation mode were studied. Two mechanisms of forced emission: resonance Cherenkov radiation of relativistic electron beams in plasma and nonresonance Pierce emission resulting from evolution of high-frequency Pierce instability, were studied. Paper discusses theoretical problems only, all evaluations and calculations are made for the parameters of the exact experiments, the theoretical results are compared with the available experimental data. Factors affecting formation of spectrum of waves excited by relativistic electron beam in plasma systems are discussed [ru

Measurement of the form factor ratios in semileptonic decays of charm mesons

Energy Technology Data Exchange (ETDEWEB)

Zaliznyak, Renata [Stanford Univ., CA (United States)

1998-05-01

I have measured the form factor ratios r₂ = A₂ (0)/A₁ (0) and r_V = V (0)/A₁ (0) in the semileptonic charm meson decay D⁺ → $\\bar{K}$^*0 e⁺v_e from data collected by the Fermilab E791 collaboration. Form factors are introduced in the calculation of the hadronic current in semileptonic decays of strange, charm, or bottom mesons, such as D⁺ → $\\bar{K}$^*0 e⁺ v_e . Semileptonic decays provide insight into quark coupling to the W boson since the leptonic and hadronic amplitudes in the Feynman diagram for the decay are completely separate. There are no strong interactions between the final state leptons and quarks. A number of theoretical models predict the values of the form factors for D⁺ → $\\bar{K}$^*0 e⁺ v_e , though there is a large range of predictions. E791 is a hadroproduction experiment that recorded over 20 billion interactions with a 500 GeV π^- beam incident on five thin targets during the 1991-92 Fermilab fixed-target run. Approximately 3000 D⁺ → $\\bar{K}$^*0 e⁺ v_e decays are fully reconstructed. In order to extract the form factor ratios from the data, I implement a multidimensional unbinned maximum likelihood fit with a large sample of simulated (Monte Carlo) D⁺ → $\\bar{K}$^*0 e⁺v_e events. The large E791 data sample provides the most precise measurement of the form factor ratios to date. The measured values for the form factor ratios are r₂ = 0.71 ± 0.08 ± 0.09 and r_V = 1.84 ± 0.11 ±} 0.08. These results are in good agreement with some Lattice Gauge calculations. However the agreement with quark model predictions is not as good.

Numerical calculation of particle collection efficiency in an ...

Indian Academy of Sciences (India)

Theoretical and numerical research has been previously done on ESPs to predict the efficiency ... Lagrangian simulations of particle transport in wire–plate ESP were .... The collection efficiency can be defined as the ratio of the number of ...

Experimental and theoretical study of steam condensation induced water hammer phenomena

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Baranyai, Gabor; Ezsoel, Gyoergy

2009-01-01

We investigate steam condensation induced water hammer (waha) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side waha is studied and analyzed with the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to Relap5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. Experimentally measured and theoretically calculated waha pressure peaks are in qualitative agreement. (author)

Charge ratio of muons from atmospheric neutrinos

Energy Technology Data Exchange (ETDEWEB)

Gaisser, T.K.; Stanev, Todor

2003-05-22

We calculate the intensities and angular distributions of positive and negative muons produced by atmospheric neutrinos. We comment on some sources of uncertainty in the charge ratio. We also draw attention to a potentially interesting signature of neutrino oscillations in the muon charge ratio, and we discuss the prospects for its observation (which are not quite within the reach of currently planned magnetized detectors)

Can medical students calculate drug doses? | Harries | Southern ...

African Journals Online (AJOL)

... with calculations when the drug concentration was expressed either as a ratio or a percentage. Conclusion: Our findings support calls for the standardised labelling of drugs in solution and for dosage calculation training in the medical curriculum. Keywords: drug dosage calculations, clinical competence, medication errors

A diffusion-theoretical method to calculate the neutron flux distribution in multisphere configurations

International Nuclear Information System (INIS)

Schuerrer, F.

1980-01-01

For characterizing heterogene configurations of pebble-bed reactors the fine structure of the flux distribution as well as the determination of the macroscopic neutronphysical quantities are of interest. When calculating system parameters of Wigner-Seitz-cells the usual codes for neutron spectra calculation always neglect the modulation of the neutron flux by the influence of neighbouring spheres. To judge the error arising from that procedure it is necessary to determinate the flux distribution in the surrounding of a spherical fuel element. In the present paper an approximation method to calculate the flux distribution in the two-sphere model is developed. This method is based on the exactly solvable problem of the flux determination of a point source of neutrons in an infinite medium, which contains a spherical perturbation zone eccentric to the point source. An iteration method allows by superposing secondary fields and alternately satisfying the conditions of continuity on the surface of each of the two fuel elements to advance to continually improving approximations. (orig.) 891 RW/orig. 892 CKA [de

Non-perturbative background field calculations

Science.gov (United States)

Stephens, C. R.

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation—perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation.

Nondestructive measurement of the grid ratio using a single image

International Nuclear Information System (INIS)

Pasciak, A. S.; Jones, A. Kyle

2009-01-01

The antiscatter grid is an essential part of modern radiographic systems. Since the introduction of the antiscatter grid, however, there have been few methods proposed for acceptance testing and verification of manufacturer-supplied grid specifications. The grid ratio (r) is an important parameter describing the antiscatter grid because it affects many other grid quality metrics, such as the contrast improvement ratio (K), primary transmission (T p ), and scatter transmission (T s ). Also, the grid ratio in large part determines the primary clinical use of the grid. To this end, the authors present a technique for the nondestructive measurement of the grid ratio of antiscatter grids. They derived an equation that can be used to calculate the grid ratio from a single off-focus flat field image by exploiting the relationship between grid cutoff and off-focus distance. The calculation can be performed by hand or with included analysis software. They calculated the grid ratios of several different grids throughout the institution, and afterward they destructively measured the grid ratio of a nominal r8 grid previously evaluated with the method. They also studied the sensitivity of the method to technical factors and choice of parameters. With one exception, the results for the grids found in the institution were in agreement with the manufacturer's specifications and international standards. The nondestructive evaluation of the r8 grid indicated a ratio of 7.3, while the destructive measurement indicated a ratio of 7.53±0.28. Repeated evaluations of the same grid yielded consistent results. The technique provides the medical physicist with a new tool for quantitative evaluation of the grid ratio, an important grid performance criterion. The method is robust and repeatable when appropriate choices of technical factors and other parameters are made.

Radiative flux calculations at UV and visible wavelengths

International Nuclear Information System (INIS)

Grossman, A.S.; Grant, K.E.; Wuebbles, D.J.

1993-10-01

A radiative transfer model to calculate the short wavelength fluxes at altitudes between 0 and 80 km has been developed at LLNL. The wavelength range extends from 175--735 nm. This spectral range covers the UV-B wavelength region, 250--350 nm, with sufficient resolution to allow comparison of UV-B measurements with theoretical predictions. Validation studies for the model have been made for both UV-B ground radiation calculations and tropospheric solar radiative forcing calculations for various ozone distributions. These studies indicate that the model produces results which agree well with respect to existing UV calculations from other published models

Theoretical investigation of zero field splitting parameter of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate

Energy Technology Data Exchange (ETDEWEB)

Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com

2015-01-01

The zero field splitting parameter D of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate (DHMS) are calculated with perturbation formula using crystal field (CF) parameters from superposition model. The theoretically calculated ZFS parameters for Cr{sup 3+} in DHMS single crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). The theoretical ZFS parameter D is similar to that from experiment. The energy band positions of optical absorption spectra of Cr{sup 3+} doped DHMS single crystal are calculated with CFA package, which are in good match with experimental values.

Integrated intensities and flipping ratios in neutron diffraction by perfect magnetic crystals

International Nuclear Information System (INIS)

Guigay, J.P.; Schlenker, M.

1979-01-01

A theoretical study of neutron diffraction by perfect magnetic crystals is presented which shows that when the magnetization is perpendicular to the diffraction vector (β- π/2), the dispersion surface is made up of two hyperbolic surfaces corresponding to simple polarization states and the results of the two-beam dynamical theory for non-magnetic crystals can be directly applied. The asymptotic properties of the dispersion surface are of the dispersion surface are also discussed in the more general case (β is not equal to π/2) and an analytical treatment of the kinematical limit is presented. Integrated intensities and flipping ratios outside this limit can only be calculated numerically. It is shown that the wave fields defined by the different points of the dispersion surface are polarized in the (g, B 0 ) plane; this is a generalization of the fact that they are (+-) states with respect to B 0 in the simple case (β=π/2). (UK)

Sex ratio selection and multi-factorial sex determination in the housefly : A dynamic model

NARCIS (Netherlands)

Kozielska, M.A.; Pen, I.R.; Beukeboom, L.W.; Weissing, F.J.

Sex determining (SD) mechanisms are highly variable between different taxonomic groups and appear to change relatively quickly during evolution. Sex ratio selection could be a dominant force causing such changes. We investigate theoretically the effect of sex ratio selection on the dynamics of a

The theoretical ultimate magnetoelectric coefficients of magnetoelectric composites by optimization design

International Nuclear Information System (INIS)

Wang, H.-L.; Liu, B.

2014-01-01

This paper investigates what is the largest magnetoelectric (ME) coefficient of ME composites, and how to realize it. From the standpoint of energy conservation, a theoretical analysis is carried out on an imaginary lever structure consisting of a magnetostrictive phase, a piezoelectric phase, and a rigid lever. This structure is a generalization of various composite layouts for optimization on ME effect. The predicted theoretical ultimate ME coefficient plays a similar role as the efficiency of ideal heat engine in thermodynamics, and is used to evaluate the existing typical ME layouts, such as the parallel sandwiched layout and the serial layout. These two typical layouts exhibit ME coefficient much lower than the theoretical largest values, because in the general analysis the stress amplification ratio and the volume ratio can be optimized independently and freely, but in typical layouts they are dependent or fixed. To overcome this shortcoming and achieve the theoretical largest ME coefficient, a new design is presented. In addition, it is found that the most commonly used electric field ME coefficient can be designed to be infinitely large. We doubt the validity of this coefficient as a reasonable ME effect index and consider three more ME coefficients, namely the electric charge ME coefficient, the voltage ME coefficient, and the static electric energy ME coefficient. We note that the theoretical ultimate value of the static electric energy ME coefficient is finite and might be a more proper measure of ME effect

Toward a Determination of the Proton-Electron Mass Ratio from the Lamb-Dip Measurement of HD

Science.gov (United States)

Tao, L.-G.; Liu, A.-W.; Pachucki, K.; Komasa, J.; Sun, Y. R.; Wang, J.; Hu, S.-M.

2018-04-01

Precision spectroscopy of the hydrogen molecule is a test ground of quantum electrodynamics (QED), and it may serve for the determination of fundamental constants. Using a comb-locked cavity ring-down spectrometer, for the first time, we observed the Lamb-dip spectrum of the R (1 ) line in the overtone of hydrogen deuteride (HD). The line position was determined to be 217 105 182.79 ±0.03stat±0.08syst MHz (δ ν /ν =4 ×10-10 ), which is the most accurate rovibrational transition ever measured in the ground electronic state of molecular hydrogen. Moreover, from calculations including QED effects up to the order meα6, we obtained predictions for this R (1 ) line as well as for the HD dissociation energy, which are less accurate but signaling the importance of the complete treatment of nonadiabatic effects. Provided that the theoretical calculation reaches the same accuracy, the present measurement will lead to a determination of the proton-to-electron mass ratio with a precision of 1.3 parts per billion.

Ratio of the dose factors of the isotopes of iodine

International Nuclear Information System (INIS)

Papadopoulos, D.; Thomas, P.

1977-12-01

The ratio of dose factors occurring during inhalation and ingestion to the respective dose factors of I-129 is calculated for the isotopes of I-123 to I-126 and I-129 to I-135. All the dose factors refer to the thyroid as the critical organ. A distinction is made between adults and infants up to 1 year of age. To calculate the ratios only the effective energies and the effective half-lives in the human body and on grass are required. Most of the data have been taken from the literature. The effective energies of I-123 and I-125 have been calculated as examples. (orig.) [de

Diagnosis of childhood hypertension: is blood pressure height ratio ...

African Journals Online (AJOL)

Blood pressure was also recorded according to the standard method. Systolic and diastolic blood pressure to height ratio were then calculated. Receiver operating curves was used to assess the ability of systolic blood and diastolic blood pressure height ratio to discriminate childhood prehypertension and hypertension.

CLOUDS IN SUPER-EARTH ATMOSPHERES: CHEMICAL EQUILIBRIUM CALCULATIONS

Energy Technology Data Exchange (ETDEWEB)

Mbarek, Rostom; Kempton, Eliza M.-R., E-mail: mbarekro@grinnell.edu, E-mail: kemptone@grinnell.edu [Department of Physics, Grinnell College, Grinnell, IA 50112 (United States)

2016-08-20

Recent studies have unequivocally proven the existence of clouds in super-Earth atmospheres. Here we provide a theoretical context for the formation of super-Earth clouds by determining which condensates are likely to form under the assumption of chemical equilibrium. We study super-Earth atmospheres of diverse bulk composition, which are assumed to form by outgassing from a solid core of chondritic material, following Schaefer and Fegley. The super-Earth atmospheres that we study arise from planetary cores made up of individual types of chondritic meteorites. They range from highly reducing to oxidizing and have carbon to oxygen (C:O) ratios that are both sub-solar and super-solar, thereby spanning a range of atmospheric composition that is appropriate for low-mass exoplanets. Given the atomic makeup of these atmospheres, we minimize the global Gibbs free energy of formation for over 550 gases and condensates to obtain the molecular composition of the atmospheres over a temperature range of 350–3000 K. Clouds should form along the temperature–pressure boundaries where the condensed species appear in our calculation. We find that the composition of condensate clouds depends strongly on both the H:O and C:O ratios. For the super-Earth archetype GJ 1214b, KCl and ZnS are the primary cloud-forming condensates at solar composition, in agreement with previous work. However, for oxidizing atmospheres, K{sub 2}SO{sub 4} and ZnO condensates are favored instead, and for carbon-rich atmospheres with super-solar C:O ratios, graphite clouds appear. For even hotter planets, clouds form from a wide variety of rock-forming and metallic species.

40 CFR 1065.650 - Emission calculations.

Science.gov (United States)

2010-07-01

... field testing, you may calculate the ratio of total mass to total work, where these individual values... negative work rate values in the integration to calculate total work from that work path. Some work paths may result in a negative total work. Include negative total work values from any work path in the...

Theoretical aspects of fracture mechanics

Science.gov (United States)

Atkinson, C.; Craster, R. V.

1995-03-01

In this review we try to cover various topics in fracture mechanics in which mathematical analysis can be used both to aid numerical methods and cast light on key features of the stress field. The dominant singular near crack tip stress field can often be parametrized in terms of three parameters K(sub I), K(sub II) and K(sub III) designating three fracture modes each having an angular variation entirely specified for the stress tensor and displacement vector. These results and contact zone models for removing the interpenetration anomaly are described. Generalizations of the above results to viscoelastic media are described. For homogeneous media with constant Poisson's ratio the angular variation of singular crack tip stresses and displacements are shown to be the same for all time and the same inverse square root singularity as occurs in the elastic medium case is found (this being true for a time varying Poisson ratio too). Only the stress intensity factor varies through time dependence of loads and relaxation properties of the medium. For cracks against bimaterial interfaces both the stress singularity and angular form evolve with time as a function of the time dependent properties of the bimaterial. Similar behavior is identified for sharp notches in viscoelastic plates. The near crack tip behavior in material with non-linear stress strain laws is also identified and stress singularities classified in terms of the hardening exponent for power law hardening materials. Again for interface cracks the near crack tip behavior requires careful analysis and it is shown that more than one singular term may be present in the near crack tip stress field. A variety of theory and applications is presented for inhomogeneous elastic media, coupled thermoelasticity etc. Methods based on reciprocal theorems and dual functions which can also aid in getting awkward singular stress behavior from numerical solutions are also reviewed. Finally theoretical calculations of fiber

Theoretical and experimental signal-to-noise ratio assessment in new direction sensing continuous-wave Doppler lidar

DEFF Research Database (Denmark)

Pedersen, Anders Tegtmeier; Foroughi Abari, Farzad; Mann, Jakob

2014-01-01

A new direction sensing continuous-wave Doppler lidar based on an image-reject homodyne receiver has recently been demonstrated at DTU Wind Energy, Technical University of Denmark. In this contribution we analyse the signal-to-noise ratio resulting from two different data processing methods both...... leading to the direction sensing capability. It is found that using the auto spectrum of the complex signal to determine the wind speed leads to a signal-to-noise ratio equivalent to that of a standard self-heterodyne receiver. Using the imaginary part of the cross spectrum to estimate the Doppler shift...... has the benefit of a zero-mean background spectrum, but comes at the expense of a decrease in the signal-to noise ratio by a factor of √2....

The calculation of Tritium burnup in Tokamaks

International Nuclear Information System (INIS)

Bittoni, E.; Haegi, M.

1987-01-01

In a deuterium plasma tokamak, the contained fusion-produced tritons are supposed to be decelerated down to thermalization according to classical Coulomb scattering. A fraction of these fast tritons undergoes the DT fusion reaction producing 14.1 MeV neutrons. It is thus possible to get information on the confinement of these fast tritons by comparing the measured and the calculated ratio of the 14.1 MeV to the 2.45 MeV neutron flux. This report describes the calculation of this flux ratio by means of a numerical Monte Carlo-like code

Calculation of reactivity of control rods in graphite moderated reactors

International Nuclear Information System (INIS)

Nakata, H.

1978-01-01

A study about the method of calculation for the reactivity of control rods in graphite-moderated critical assemblies, is presented. The result of theoretical calculation, developed by super celles and Nordheim-Scalettar methods are compared with experimental results for the critical Assembly of General Atomic. The two methods are then applicable to reactivity calculation of the control rods of graphite moderated critical assemblies [pt

Radiometric and signal-to-noise ratio properties of multiplex dispersive spectrometry

International Nuclear Information System (INIS)

Barducci, Alessandro; Guzzi, Donatella; Lastri, Cinzia; Nardino, Vanni; Marcoionni, Paolo; Pippi, Ivan

2010-01-01

Recent theoretical investigations have shown important radiometric disadvantages of interferential multiplexing in Fourier transform spectrometry that apparently can be applied even to coded aperture spectrometers. We have reexamined the methods of noninterferential multiplexing in order to assess their signal-to-noise ratio (SNR) performance, relying on a theoretical modeling of the multiplexed signals. We are able to show that quite similar SNR and radiometric disadvantages affect multiplex dispersive spectrometry. The effect of noise on spectral estimations is discussed.

Canyon transfer neutron absorber to fissile material ratio analysis. Revision 1

International Nuclear Information System (INIS)

Clemmons, J.S.

1994-01-01

Waste tank fissile material and non-fissile material estimates are used to evaluate criticality safety for the existing sludge inventory and batches of sludge sent to Extended Sludge Processing (ESP). This report documents the weight ratios of several non-fissile waste constituents to fissile waste constituents from canyon reprocessing waste streams. Weight ratios of Fe, Mn, Al, Mi, and U-238 to fissile material are calculated from monthly loss estimates from the F and H Canyon Low Heat Waste (LHW) and High Heat Waste (HHW) streams. The monthly weight ratios for Fe, Mn and U-238 are then compared to calculated minimum safe weight ratios. Documented minimum safe weight ratios for Al and Ni to fissile material are currently not available. Total mass data for the subject sludge constituents is provided along with scatter plots of the monthly weight ratios for each waste stream

GUT Scale Fermion Mass Ratios

International Nuclear Information System (INIS)

Spinrath, Martin

2014-01-01

We present a series of recent works related to group theoretical factors from GUT symmetry breaking which lead to predictions for the ratios of quark and lepton Yukawa couplings at the unification scale. New predictions for the GUT scale ratios y μ /y s , y τ /y b and y t /y b in particular are shown and compared to experimental data. For this comparison it is important to include possibly large supersymmetric threshold corrections. Due to this reason the structure of the fermion masses at the GUT scale depends on TeV scale physics and makes GUT scale physics testable at the LHC. We also discuss how this new predictions might lead to predictions for mixing angles by discussing the example of the recently measured last missing leptonic mixing angle θ 13 making this new class of GUT models also testable in neutrino experiments

Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria)

Science.gov (United States)

Kupka, Teobald; Wieczorek, Piotr P.

2016-01-01

In this article we report results of combined theoretical and experimental NMR studies on muscimol, the bioactive alkaloid from fly agaric mushroom (Amanita muscaria). The assignment of 1H and 13C NMR spectra of muscimol in DMSO-d6 was supported by additional two-dimensional heteronuclear correlated spectra (2D NMR) and gauge independent atomic orbital (GIAO) NMR calculations using density functional theory (DFT). The effect of solvent in theoretical calculations was included via polarized continuum model (PCM) and the hybrid three-parameter B3LYP density functional in combination with 6-311++G(3df,2pd) basis set enabled calculation of reliable structures of non-ionized (neutral) molecule and its NH and zwitterionic forms in the gas phase, chloroform, DMSO and water. GIAO NMR calculations, using equilibrium and rovibrationally averaged geometry, at B3LYP/6-31G* and B3LYP/aug-cc-pVTZ-J levels of theory provided muscimol nuclear magnetic shieldings. The theoretical proton and carbon chemical shifts were critically compared with experimental NMR spectra measured in DMSO. Our results provide useful information on its structure in solution. We believe that such data could improve the understanding of basic features of muscimol at atomistic level and provide another tool in studies related to GABA analogs.

Calculating lattice thermal conductivity: a synopsis

Science.gov (United States)

Fugallo, Giorgia; Colombo, Luciano

2018-04-01

We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at: (i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients, (ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.

Ammonia synthesis from first principles calculations

DEFF Research Database (Denmark)

Honkala, Johanna Karoliina; Hellman, Anders; Remediakis, Ioannis

2005-01-01

. When the size distribution of ruthenium particles measured by transmission electron microscopy was used as the [ink between the catalyst material and the theoretical treatment, the calculated rate was within a factor of 3 to 20 of the experimental rate. This offers hope for computer-based methods......The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinet...

Mathematica® for Theoretical Physics Electrodynamics, Quantum Mechanics, General Relativity and Fractals

CERN Document Server

Baumann, Gerd

2005-01-01

Mathematica for Theoretical Physics: Electrodynamics, Quantum Mechanics, General Relativity, and Fractals This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by student...

Application of terahertz spectroscopy and theoretical calculation in dimethylurea isomers investigation

Science.gov (United States)

Zhao, Yonghong; Li, Zhi; Liu, Jianjun; Chen, Tao; Zhang, Huo; Qin, Binyi; Wu, Yifang

2018-03-01

The characteristic absorption spectra of two structural isomers of dimethylurea(DMU) in 0.6-1.8 THz region have been measured using terahertz time-domain spectroscopy (THZ-TDS) at room temperature. Significant differences have been found between their terahertz spectra and implied that the THZ-TDS is an effective means of identifying structural isomers. To simulate their spectra, calculations on single molecule and cluster of 1,1-DMU and 1,3-DMU were performed, and we found that the cluster calculations using DFT-D3 method are better to predict the experimental spectra. Using the normal mode as displacements in redundant internal coordinates and the GaussView program, most observed THz vibrational modes are assigned to bending and rocking modes related to the intermolecular hydrogen bonding interactions, and twisting mode of ethyl groups. The different spectral features of two isomers mainly arise from different intermolecular hydrogen bonds resulting from different atom arrangements in molecules and different molecule arrangements in crystals. Using the reduced-density-gradient (RDG) analysis, the positions and types of intermolecular hydrogen bonding interactions in 1,1-DMU and 1,3-DMU crystals are visualized. Therefore, we can confirm that THz-TDS can be used as an effective means for the recognition of structural isomers and detection of intermolecular hydrogen bonding interactions in these crystals.

Experimental and theoretical IR study of methanol and ethanol converson over H-SAPO-34

NARCIS (Netherlands)

Hemelsoet, K.L.J.; Ghysels, A.; Mores, D.; De Wispelaere, K.; Van Speybroeck, V.; Weckhuysen, B.M.; Waroquier, M.

2011-01-01

Theoretical and experimental IR data are combined to gain insight into the methanol and ethanol conversion over an acidic H-SAPO-34 catalyst. The theoretical simulations use a large finite cluster and the initial physisorption energy of both alcohols is calculated. Dispersive contributions turn out

Comparison of experimental and theoretical depth doses in the ICRU sphere using 137Cs

International Nuclear Information System (INIS)

Williams, G.; Jankowski, J.; Swanson, W.P.; Drexler, G.

1985-01-01

To confirm the theoretical model used at the Gesellschaft fuer Strahlen- and Umweltforschung, mbH (GSF) to calculate photon depth-dose distributions in the International Commission on Radiological Units and Measurements (ICRU) sphere, an experiment was performed using 137 Cs (662 keV). Measurements were made for a unidirectional parallel beam and for planar-isotropic irradiation. The theory predicts that, for photons of this energy, the maximum dose occurs at the equator of the sphere, when a broad unidirectional parallel beam is incident along the polar (central) axis. The energy of photons from 137 Cs is well suited for a test of this sort because the ratio of equatorial maximum to central-axis maximum appears to have a broad maximum itself at about this energy. In the theory, charged particle equilibrium (CPE) is assumed and the kerma approximation is applied. It is possible that the degree to which CPE is attained affects the outcome, especially at the equator, but if sufficient charge-build-up occurs in the air at the sphere surface then the kerma approximation is acceptable and the calculated distributions should be closely representative of the absorbed-dose distributions

Quantum Wells, Wires and Dots Theoretical and Computational Physics of Semiconductor Nanostructures

CERN Document Server

Harrison, Paul

2011-01-01

Quantum Wells, Wires and Dots, 3rd Edition is aimed at providing all the essential information, both theoretical and computational, in order that the reader can, starting from essentially nothing, understand how the electronic, optical and transport properties of semiconductor heterostructures are calculated. Completely revised and updated, this text is designed to lead the reader through a series of simple theoretical and computational implementations, and slowly build from solid foundations, to a level where the reader can begin to initiate theoretical investigations or explanations of their

Stopping-power ratios for dosimetry

International Nuclear Information System (INIS)

Andreo, P.

1988-01-01

The determination of the absorbed dose at a specified location in a medium irradiated with an electron or photon beam normally consists of two steps: (1) the determination of the mean absorbed dose to a detector by using a calibration factor or performing an absolute measurement, (2) the determination of the absorbed dose to the medium at the point of interest by calculations based on the knowledge of the absorbed dose to the detector and the different stopping and scattering properties of the medium and the detector material. When the influence of the detector is so small that the electron fluence in the medium is not modified, the ratio of the mass collision stopping power of the two materials accounts for the differences in energy deposition, and provides a conversion factor to relate the absorbed dose in both materials. Today, all national and international dosimetry protocols and codes of practice are based on such procedures, and the user easily can carry out these steps using tabulated data to convert a measured quantity to absorbed dose in the irradiated medium at the location of interest. Effects due to the spatial extension of the detector are taken into account using perturbation correction factors. The Monte Carlo method has become the most common and powerful calculational technique for determining the electron fluence (energy spectra) under different irradiation conditions. Cavity theory is then used to calculate stopping-power ratios. In this chapter, the different steps needed to evaluate s-ratios will be considered, emphasizing the different types of cavity-theory integrals and the Monte Carlo techniques used to derive the necessary electron spectra in the range of energies commonly used in radiation dosimetry, i.e., photon and electron beams with energies up to 50 MeV

The effect of sunny area ratios on the thermal performance of solar ponds

International Nuclear Information System (INIS)

Bozkurt, Ismail; Karakilcik, Mehmet

2015-01-01

Highlights: • The effect of sunny area ratio on model solar ponds in different geometries. • The sunny area ratio was calculated for 8 different cases. • The efficiency of the model solar pond was determined for 8 different cases. • The energy efficiencies of the solar pond are affected by the sizes of the solar pond, strongly. • The results help to select the sizes of the solar pond before construction. - Abstract: In this study, we investigated the effect of the sunny area ratios on thermal efficiency of model solar pond for different cases in Adiyaman, Turkey. For this purpose, we modeled the solar ponds to compute theoretical sunny area ratios of the zones and temperature distributions in order to find the performance of the model solar ponds. Incorporating the finite difference approach, one and two dimensional heat balances were written for inner zones and insulation side walls. Through, careful determination of the dimensions, insulation parameter and incoming solar radiation reaching the storage zone increased the efficiency of the solar pond. The efficiencies of the model solar pond were determined for case1a–2a–3a–4a to be maximum 14.93%, 20.42%, 23.51% and 27.84%, and for case1b–2b–3b–4b to be maximum 12.65%, 16.76%, 21.37% and 23.30% in August, respectively. With the increase of the sunny area ratio, the performance of the solar pond significantly increased. However, with the increasing rate of the surface area, performance increase rate decreased gradually. The results provide a strong perspective to determine the dimensions of the solar pond before starting the project of a solar pond

Software testing in roughness calculation

International Nuclear Information System (INIS)

Chen, Y L; Hsieh, P F; Fu, W E

2005-01-01

A test method to determine the function quality provided by the software for roughness measurement is presented in this study. The function quality of the software requirements should be part of and assessed through the entire life cycle of the software package. The specific function, or output accuracy, is crucial for the analysis of the experimental data. For scientific applications, however, commercial software is usually embedded with specific instrument, which is used for measurement or analysis during the manufacture process. In general, the error ratio caused by the software would be more apparent especially when dealing with relatively small quantities, like the measurements in the nanometer-scale range. The model of 'using a data generator' proposed by NPL of UK was applied in this study. An example of the roughness software is tested and analyzed by the above mentioned process. After selecting the 'reference results', the 'reference data' was generated by a programmable 'data generator'. The filter function of 0.8 mm long cutoff value, defined in ISO 11562 was tested with 66 sinusoid data at different wavelengths. Test results from commercial software and CMS written program were compared to the theoretical data calculated from ISO standards. As for the filter function in this software, the result showed a significant disagreement between the reference and test results. The short cutoff feature for filtering at the high frequencies does not function properly, while the long cutoff feature has the maximum difference in the filtering ratio, which is more than 70% between the wavelength of 300 μm and 500 μm. Conclusively, the commercial software needs to be tested more extensively for specific application by appropriate design of reference dataset to ensure its function quality

Computation of standard deviations in eigenvalue calculations

International Nuclear Information System (INIS)

Gelbard, E.M.; Prael, R.

1990-01-01

In Brissenden and Garlick (1985), the authors propose a modified Monte Carlo method for eigenvalue calculations, designed to decrease particle transport biases in the flux and eigenvalue estimates, and in corresponding estimates of standard deviations. Apparently a very similar method has been used by Soviet Monte Carlo specialists. The proposed method is based on the generation of ''superhistories'', chains of histories run in sequence without intervening renormalization of the fission source. This method appears to have some disadvantages, discussed elsewhere. Earlier numerical experiments suggest that biases in fluxes and eigenvalues are negligibly small, even for very small numbers of histories per generation. Now more recent experiments, run on the CRAY-XMP, tend to confirm these earlier conclusions. The new experiments, discussed in this paper, involve the solution of one-group 1D diffusion theory eigenvalue problems, in difference form, via Monte Carlo. Experiments covered a range of dominance ratios from ∼0.75 to ∼0.985. In all cases flux and eigenvalue biases were substantially smaller than one standard deviation. The conclusion that, in practice, the eigenvalue bias is negligible has strong theoretical support. (author)

Computer-controlled detection system for high-precision isotope ratio measurements

International Nuclear Information System (INIS)

McCord, B.R.; Taylor, J.W.

1986-01-01

In this paper the authors describe a detection system for high-precision isotope ratio measurements. In this new system, the requirement for a ratioing digital voltmeter has been eliminated, and a standard digital voltmeter interfaced to a computer is employed. Instead of measuring the ratio of the two steadily increasing output voltages simultaneously, the digital voltmeter alternately samples the outputs at a precise rate over a certain period of time. The data are sent to the computer which calculates the rate of charge of each amplifier and divides the two rates to obtain the isotopic ratio. These results simulate a coincident measurement of the output of both integrators. The charge rate is calculated by using a linear regression method, and the standard error of the slope gives a measure of the stability of the system at the time the measurement was taken

Optimal control of lift/drag ratios on a rotating cylinder

Science.gov (United States)

Ou, Yuh-Roung; Burns, John A.

1992-01-01

We present the numerical solution to a problem of maximizing the lift to drag ratio by rotating a circular cylinder in a two-dimensional viscous incompressible flow. This problem is viewed as a test case for the newly developing theoretical and computational methods for control of fluid dynamic systems. We show that the time averaged lift to drag ratio for a fixed finite-time interval achieves its maximum value at an optimal rotation rate that depends on the time interval.

Corrections to the Predicitions for Atmospheric Neutrino Observations

OpenAIRE

Poirier, J.

2000-01-01

The theoretical Monte Carlo calculations of the production of neutrinos via cosmic rays incident upon the earth's atmosphere are examined. The calculations are sensitive to the assumed ratio of pi+ / pi- production cross sections; this ratio appears to be underestimated in the theory relative to the experimentally measured ratio. Since the neutrino detection cross section is three times larger than that for the antineutrino, the theoretical predicted detection ratio (nu_mu / nu_e) is correspo...

A combined crossed molecular beams and theoretical study of the reaction CN + C{sub 2}H{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Balucani, Nadia, E-mail: nadia.balucani@unipg.it [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Leonori, Francesca; Petrucci, Raffaele [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Wang, Xingan [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 (China); Casavecchia, Piergiorgio [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Skouteris, Dimitrios [Scuola Normale Superiore, Pisa (Italy); Albernaz, Alessandra F. [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Gargano, Ricardo [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, FL 32611 (United States)

2015-03-01

Highlights: • The CN + C{sub 2}H{sub 4} reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C{sub 2}H{sub 3}NC yield. - Abstract: The CN + C{sub 2}H{sub 4} reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH{sub 2}CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C{sub 2}H{sub 3}NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

URR [Unresolved Resonance Region] computer code: A code to calculate resonance neutron cross-section probability tables, Bondarenko self-shielding factors, and self-indication ratios for fissile and fertile nuclides

International Nuclear Information System (INIS)

Leal, L.C.; de Saussure, G.; Perez, R.B.

1990-01-01

The URR computer code has been developed to calculate cross-section probability tables, Bondarenko self-shielding factors, and self-indication ratios for fertile and fissile isotopes in the unresolved resonance region. Monte Carlo methods are utilized to select appropriate resonance parameters and to compute the cross sections at the desired reference energy. The neutron cross sections are calculated by the single-level Breit-Wigner formalism with s-, p-, and d-wave contributions. The cross-section probability tables are constructed by sampling by Doppler broadened cross-sections. The various self-shielding factors are computer numerically as Lebesgue integrals over the cross-section probability tables

Experimental and theoretical assessment of flexural properties of hybrid natural fibre composites

DEFF Research Database (Denmark)