Calculations on the half-lives of Cluster decay in two-potential approach

NASA Astrophysics Data System (ADS)

Soylu, A.

The half-lives of the cluster decay (CD) from the isotopes having the known experimental values, the half-lives of the α-decay (AD) of same nuclei and also the branching ratios are obtained, within the framework of two-potential approach with cosh potential including with and without the isospin effects. Using two-potential approach and taking into account the isospin effects in the calculations decrease the rms values and they improve the results. The obtained branching ratios are in good agreement with the experimental ones for some isotopes. It is obtained that the isospin-dependent potentials have an influence on the half-lives of the cluster decays of nuclei. Present calculations would be important for predicting the experimental half-lives and branching ratios for the cluster decays of different types of isotopes.

Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of ferulic acid by density functional study

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sundaraganesan, N.; Manoharan, S.

2009-10-01

Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of ferulic acid (FA) (4-hydroxy-3-methoxycinnamic acid) were carried out by using density functional (DFT/B3LYP/BLYP) method with 6-31G(d,p) as basis set. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from solid phase FT-IR and FT-Raman spectra are assigned based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with calculated values. The electric dipole moment ( μ) and the first hyperpolarizability ( β) values of the investigated molecule have been computed using ab initio quantum mechanical calculations. The calculation results also show that the FA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the infrared and Raman spectra of FA was also reported. The energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed.

Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pathak, Himadri, E-mail: hmdrpthk@gmail.com; Sasmal, Sudip, E-mail: sudipsasmal.chem@gmail.com; Vaval, Nayana

2016-08-21

The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximationsmore » in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations.« less

Self consistent solution of Schrödinger Poisson equations and some electronic properties of ZnMgO/ZnO hetero structures

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The epitaxial growth of quantum wells composed of high quality allows the production and application to their device of new structures in low dimensions. The potential profile at the junction is determined by free carriers and by the level of doping. Therefore, the shape of potential is obtained by the electron density. Energy level determines the number of electrons that can be occupied at every level. Energy levels and electron density values of each level must be calculated self consistently. Starting with V(z) test potential, wave functions and electron densities for each energy levels can be calculated to solve Schrödinger equation. If Poisson's equation is solved with the calculated electron density, the electrostatic potential can be obtained. The new V(z) potential can be calculated with using electrostatic potential found beforehand. Thus, the obtained values are calculated self consistently to a certain error criterion. In this study, the energy levels formed in the interfacial potential, electron density in each level and the wave function dependence of material parameters were investigated self consistently.

Rotational excitation of hydrogen molecules by collisions with hydrogen atoms. [interstellar gas energetics

NASA Technical Reports Server (NTRS)

Green, S.; Truhlar, D. G.

1979-01-01

Rate constants for rotational excitation of hydrogen molecules by collisions with hydrogen atoms have been obtained from quantum-mechanical calculations for kinetic temperatures between 100 and 5000 K. These calculations involve the rigid-rotator approximation, but other possible sources of error should be small. The calculations indicate that the early values of Nishimura are larger than accurate rigid-rotator values by about a factor of 20 or more.

Metrological characterization of X-ray diffraction methods at different acquisition geometries for determination of crystallite size in nano-scale materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Uvarov, Vladimir, E-mail: vladimiru@savion.huji.ac.il; Popov, Inna

2013-11-15

Crystallite size values were determined by X-ray diffraction methods for 183 powder samples. The tested size range was from a few to about several hundred nanometers. Crystallite size was calculated with direct use of the Scherrer equation, the Williamson–Hall method and the Rietveld procedure via the application of a series of commercial and free software. The results were statistically treated to estimate the significance of the difference in size resulting from these methods. We also estimated effect of acquisition conditions (Bragg–Brentano, parallel-beam geometry, step size, counting time) and data processing on the calculated crystallite size values. On the basis ofmore » the obtained results it is possible to conclude that direct use of the Scherrer equation, Williamson–Hall method and the Rietveld refinement employed by a series of software (EVA, PCW and TOPAS respectively) yield very close results for crystallite sizes less than 60 nm for parallel beam geometry and less than 100 nm for Bragg–Brentano geometry. However, we found that despite the fact that the differences between the crystallite sizes, which were calculated by various methods, are small by absolute values, they are statistically significant in some cases. The values of crystallite size determined from XRD were compared with those obtained by imaging in a transmission (TEM) and scanning electron microscopes (SEM). It was found that there was a good correlation in size only for crystallites smaller than 50 – 60 nm. Highlights: • The crystallite sizes for 183 nanopowders were calculated using different XRD methods • Obtained results were subject to statistical treatment • Results obtained with Bragg-Brentano and parallel beam geometries were compared • Influence of conditions of XRD pattern acquisition on results was estimated • Calculated by XRD crystallite sizes were compared with same obtained by TEM and SEM.« less

Evaluation of RayXpert® for shielding design of medical facilities

NASA Astrophysics Data System (ADS)

Derreumaux, Sylvie; Vecchiola, Sophie; Geoffray, Thomas; Etard, Cécile

2017-09-01

In a context of growing demands for expert evaluation concerning medical, industrial and research facilities, the French Institute for radiation protection and nuclear safety (IRSN) considered necessary to acquire new software for efficient dimensioning calculations. The selected software is RayXpert®. Before using this software in routine, exposure and transmission calculations for some basic configurations were validated. The validation was performed by the calculation of gamma dose constants and tenth value layers (TVL) for usual shielding materials and for radioisotopes most used in therapy (Ir-192, Co-60 and I-131). Calculated values were compared with results obtained using MCNPX as a reference code and with published values. The impact of different calculation parameters, such as the source emission rays considered for calculation and the use of biasing techniques, was evaluated.

Accurate collision-induced line-coupling parameters for the fundamental band of CO in He - Close coupling and coupled states scattering calculations

NASA Technical Reports Server (NTRS)

Green, Sheldon; Boissoles, J.; Boulet, C.

1988-01-01

The first accurate theoretical values for off-diagonal (i.e., line-coupling) pressure-broadening cross sections are presented. Calculations were done for CO perturbed by He at thermal collision energies using an accurate ab initio potential energy surface. Converged close coupling, i.e., numerically exact values, were obtained for coupling to the R(0) and R(2) lines. These were used to test the coupled states (CS) and infinite order sudden (IOS) approximate scattering methods. CS was found to be of quantitative accuracy (a few percent) and has been used to obtain coupling values for lines to R(10). IOS values are less accurate, but, owing to their simplicity, may nonetheless prove useful as has been recently demonstrated.

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures.

PubMed

Espinosa, J R; Young, J M; Jiang, H; Gupta, D; Vega, C; Sanz, E; Debenedetti, P G; Panagiotopoulos, A Z

2016-10-21

Direct coexistence molecular dynamics simulations of NaCl solutions and Lennard-Jones binary mixtures were performed to explore the origin of reported discrepancies between solubilities obtained by direct interfacial simulations and values obtained from the chemical potentials of the crystal and solution phases. We find that the key cause of these discrepancies is the use of crystal slabs of insufficient width to eliminate finite-size effects. We observe that for NaCl crystal slabs thicker than 4 nm (in the direction perpendicular to the interface), the same solubility values are obtained from the direct coexistence and chemical potential routes, namely, 3.7 ± 0.2 molal at T = 298.15 K and p = 1 bar for the JC-SPC/E model. Such finite-size effects are absent in the Lennard-Jones system and are likely caused by surface dipoles present in the salt crystals. We confirmed that μs-long molecular dynamics runs are required to obtain reliable solubility values from direct coexistence calculations, provided that the initial solution conditions are near the equilibrium solubility values; even longer runs are needed for equilibration of significantly different concentrations. We do not observe any effects of the exposed crystal face on the solubility values or equilibration times. For both the NaCl and Lennard-Jones systems, the use of a spherical crystallite embedded in the solution leads to significantly higher apparent solubility values relative to the flat-interface direct coexistence calculations and the chemical potential values. Our results have broad implications for the determination of solubilities of molecular models of ionic systems.

Exact quantum scattering calculation of transport properties for free radicals: OH(X2Π)-helium.

PubMed

Dagdigian, Paul J; Alexander, Millard H

2012-09-07

Transport properties for OH-He are computed through quantum scattering calculations using the ab initio potential energy surfaces determined by Lee et al. [J. Chem. Phys. 113, 5736 (2000)]. To gauge the importance of the open-shell character of OH and the anisotropy of the potential on the transport properties, including the collision integrals Ω((1,1)) and Ω((2,2)), as well as the diffusion coefficient, calculations were performed with the full potential, with the difference potential V(dif) set to zero, and with only the spherical average of the potential. Slight differences (3%-5%) in the computed diffusion coefficient were found between the values obtained using the full potential and the truncated potentials. The computed diffusion coefficients were compared to recent experimental measurements and those computed with a Lennard-Jones (LJ) 12-6 potential. The values obtained with the full potential were slightly higher than the experimental values. The LJ 12-6 potential was found to underestimate the variation in temperature as compared to that obtained using the full OH-He ab initio potential.

KDEP: A resource for calculating particle deposition in the respiratory tract

DOE PAGES

Klumpp, John A.; Bertelli, Luiz

2017-08-01

This study presents KDEP, an open-source implementation of the ICRP lung deposition model developed by the authors. KDEP, which is freely available to the public, can be used to calculate lung deposition values under a variety of different conditions using the ICRP methodology. The paper describes how KDEP implements this model and discusses some key points of the implementation. The published lung deposition values for intakes by workers were reproduced, and new deposition values were calculated for intakes by members of the public. KDEP can be obtained for free at github.com or by emailing the authors directly.

Thermodynamics of surface defects at the aspirin/water interface

NASA Astrophysics Data System (ADS)

Schneider, Julian; Zheng, Chen; Reuter, Karsten

2014-09-01

We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics simulations. To this end, we adopt and modify existing approaches to calculate binding free energies of biological ligand/receptor complexes to be applicable to common surface defects, such as step edges and kink sites. We obtain statistically accurate and reliable free energy values for the aspirin/water interface, which can be applied to estimate the distribution of defects using well-established thermodynamic relations. As a show case we calculate the free energy upon dissolving molecules from kink sites at the interface. This free energy can be related to the solubility concentration and we obtain solubility values in excellent agreement with experimental results.

Stock price prediction using geometric Brownian motion

NASA Astrophysics Data System (ADS)

Farida Agustini, W.; Restu Affianti, Ika; Putri, Endah RM

2018-03-01

Geometric Brownian motion is a mathematical model for predicting the future price of stock. The phase that done before stock price prediction is determine stock expected price formulation and determine the confidence level of 95%. On stock price prediction using geometric Brownian Motion model, the algorithm starts from calculating the value of return, followed by estimating value of volatility and drift, obtain the stock price forecast, calculating the forecast MAPE, calculating the stock expected price and calculating the confidence level of 95%. Based on the research, the output analysis shows that geometric Brownian motion model is the prediction technique with high rate of accuracy. It is proven with forecast MAPE value ≤ 20%.

Following electron impact excitations of Rn, Ra, Th, U and Pu single atom L sub-shells ionization cross section calculations by using Lotz’s equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ayinol, M., E-mail: aydinolm@dicle.edu.tr; Aydeniz, D., E-mail: daydeniz@hotmail.com

L shell ionization cross section and L{sub i} subshells ionization cross sections of Rn, Ra, Th, U, Pu atoms calculated. For each of atoms, ten different electron impact energy values (E{sub o}) are used. Calculations carried out by using Lotz equation in Matlab. First, calculations done for non-relativistic case by using non-relativistic Lotz equation then repeated with relativistic Lotz equation. σ{sub L} total and σ{sub Li}(i = 1,2,3) subshells ionisation cross section values obtained for E{sub o} values in the energy range of E{sub Li}

Estimation of Δ R/ R values by benchmark study of the Mössbauer Isomer shifts for Ru, Os complexes using relativistic DFT calculations

NASA Astrophysics Data System (ADS)

Kaneko, Masashi; Yasuhara, Hiroki; Miyashita, Sunao; Nakashima, Satoru

2017-11-01

The present study applies all-electron relativistic DFT calculation with Douglas-Kroll-Hess (DKH) Hamiltonian to each ten sets of Ru and Os compounds. We perform the benchmark investigation of three density functionals (BP86, B3LYP and B2PLYP) using segmented all-electron relativistically contracted (SARC) basis set with the experimental Mössbauer isomer shifts for 99Ru and 189Os nuclides. Geometry optimizations at BP86 theory of level locate the structure in a local minimum. We calculate the contact density to the wavefunction obtained by a single point calculation. All functionals show the good linear correlation with experimental isomer shifts for both 99Ru and 189Os. Especially, B3LYP functional gives a stronger correlation compared to BP86 and B2PLYP functionals. The comparison of contact density between SARC and well-tempered basis set (WTBS) indicated that the numerical convergence of contact density cannot be obtained, but the reproducibility is less sensitive to the choice of basis set. We also estimate the values of Δ R/ R, which is an important nuclear constant, for 99Ru and 189Os nuclides by using the benchmark results. The sign of the calculated Δ R/ R values is consistent with the predicted data for 99Ru and 189Os. We obtain computationally the Δ R/ R values of 99Ru and 189Os (36.2 keV) as 2.35×10-4 and -0.20×10-4, respectively, at B3LYP level for SARC basis set.

Efficacy of dialysis in peritoneal dialysis: utility of bioimpedance to calculate Kt/V and the search for a target Kt.

PubMed

Martínez Fernández, G; Ortega Cerrato, A; Masiá Mondéjar, J; Pérez Rodríguez, A; Llamas Fuentes, F; Gómez Roldán, C; Pérez-Martínez, Juan

2013-04-01

To calculate Kt/V, volume (V) is usually obtained by Watson formula, but bioimpedance spectroscopy (BIS) is a simple and applicable technique to determinate V, along with other hydration and nutrition parameters, in peritoneal dialysis (PD) patients. Dialysis efficacy can also be measured with Kt, but no experience exists in PD, so there is no reference/target value for Kt that must be achieved in these patients to be considered adequately dialyzed. We evaluated the efficacy of PD with Kt/V using Watson formula and BIS for V calculation, assessed hydration status in a PD unit by data obtained by BIS, and attempted to find a reference Kt from the Kt/V previously obtained by BIS. In this observational prospective study of 78 PD patients, we measured V using BIS (V bis) and Watson formula (V w) and calculated weekly Kt/V using both volumes (Kt/V bis/V bis and Kt/V w). With the BIS technique, we obtained and subsequently analyzed other hydration status parameters. We achieved a reference Kt, extrapolating the value desired (weekly Kt/V 1.7) to the target Kt using the simple linear regression statistical technique, basing it on the results of the previously calculated Pearson's linear correlation coefficient. Volume was 1.8 l higher by Watson formula than with BIS (p < 0.001). Weekly Kt/V bis was 2.33 ± 0.68, and mean weekly Kt/V w was 2.20 ± 0.63 (p < 0.0001); 60.25 % of patients presented overhydration according to the BIS study (OH >1.1 l). The target value of Kt for the reference weekly Kt/V bis (1.7) was 64.87 l. BIS is a simple, applicable technique for calculating V in dialysis that can be especially useful in PD patients compared with the anthropometric formulas, by the abnormally distributed body water in these patients. Other parameters obtained by BIS will serve to assess both the distribution of body volume and nutritional status in the clinical setting. The target Kt value obtained from Kt/V bis allowed us to measure the efficacy of PD in a practical way, omitting V measurement.

Acoustic-Liner Admittance in a Duct

NASA Technical Reports Server (NTRS)

Watson, W. R.

1986-01-01

Method calculates admittance from easily obtainable values. New method for calculating acoustic-liner admittance in rectangular duct with grazing flow based on finite-element discretization of acoustic field and reposing of unknown admittance value as linear eigenvalue problem on admittance value. Problem solved by Gaussian elimination. Unlike existing methods, present method extendable to mean flows with two-dimensional boundary layers as well. In presence of shear, results of method compared well with results of Runge-Kutta integration technique.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aydinol, M., E-mail: aydinolm@dicle.edu.tr; Aydeniz, D., E-mail: daydeniz@hotmail.com

L shell ionization cross section and {sub Li} subshells ionization cross sections of Os, Pt, Hg, Pb, Po atoms calculated. For each atom, ten different electron impacty energy values E{sub oi} used. Calculations carried out by using nonrelativistic Lotz equation in Matlab. Ionization cross section values obtained for Eoi values in the energy range of E{sub Li} ≤E{sub oi}≤4E{sub Li} for each atom. Starting allmost from E{sub oi} = E{sub Li} (i = 1,2,3) values of the each subshell ionization threshold energy, ionization cross section are increasing rapidly with E{sub oi}. For a fixed E{sub oi} = 3. E{sub Li}more » values, while Z increases from Z = 76 to Z = 84, ionization cross section are decrease. These results help to understand some results which obtained from other electron-sigle atom impact studies on σ{sub Li} subshells.« less

Evaluation of the laboratory mouse model for screening topical mosquito repellents.

PubMed

Rutledge, L C; Gupta, R K; Wirtz, R A; Buescher, M D

1994-12-01

Eight commercial repellents were tested against Aedes aegypti 0 and 4 h after application in serial dilution to volunteers and laboratory mice. Results were analyzed by multiple regression of percentage of biting (probit scale) on dose (logarithmic scale) and time. Empirical correction terms for conversion of values obtained in tests on mice to values expected in tests on human volunteers were calculated from data obtained on 4 repellents and evaluated with data obtained on 4 others. Corrected values from tests on mice did not differ significantly from values obtained in tests on volunteers. Test materials used in the study were dimethyl phthalate, butopyronoxyl, butoxy polypropylene glycol, MGK Repellent 11, deet, ethyl hexanediol, Citronyl, and dibutyl phthalate.

Detection and quantification system for monitoring instruments

DOEpatents

Dzenitis, John M [Danville, CA; Hertzog, Claudia K [Houston, TX; Makarewicz, Anthony J [Livermore, CA; Henderer, Bruce D [Livermore, CA; Riot, Vincent J [Oakland, CA

2008-08-12

A method of detecting real events by obtaining a set of recent signal results, calculating measures of the noise or variation based on the set of recent signal results, calculating an expected baseline value based on the set of recent signal results, determining sample deviation, calculating an allowable deviation by multiplying the sample deviation by a threshold factor, setting an alarm threshold from the baseline value plus or minus the allowable deviation, and determining whether the signal results exceed the alarm threshold.

The Hyperfine Structure of the Ground State in the Muonic Helium Atoms

NASA Astrophysics Data System (ADS)

Aznabayev, D. T.; Bekbaev, A. K.; Korobov, V. I.

2018-05-01

Non-relativistic ionization energies 3He2+μ-e- and 4He2+μ-e- of helium-muonic atoms are calculated for ground states. The calculations are based on the variational method of the exponential expansion. Convergence of the variational energies is studied by an increasing of a number of the basis functions N. This allows to claim that the obtained energy values have 26 significant digits for ground states. With the obtained results we calculate hyperfine splitting of the muonic helium atoms.

Sensitivity of NTCP parameter values against a change of dose calculation algorithm.

PubMed

Brink, Carsten; Berg, Martin; Nielsen, Morten

2007-09-01

Optimization of radiation treatment planning requires estimations of the normal tissue complication probability (NTCP). A number of models exist that estimate NTCP from a calculated dose distribution. Since different dose calculation algorithms use different approximations the dose distributions predicted for a given treatment will in general depend on the algorithm. The purpose of this work is to test whether the optimal NTCP parameter values change significantly when the dose calculation algorithm is changed. The treatment plans for 17 breast cancer patients have retrospectively been recalculated with a collapsed cone algorithm (CC) to compare the NTCP estimates for radiation pneumonitis with those obtained from the clinically used pencil beam algorithm (PB). For the PB calculations the NTCP parameters were taken from previously published values for three different models. For the CC calculations the parameters were fitted to give the same NTCP as for the PB calculations. This paper demonstrates that significant shifts of the NTCP parameter values are observed for three models, comparable in magnitude to the uncertainties of the published parameter values. Thus, it is important to quote the applied dose calculation algorithm when reporting estimates of NTCP parameters in order to ensure correct use of the models.

Sensitivity of NTCP parameter values against a change of dose calculation algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brink, Carsten; Berg, Martin; Nielsen, Morten

2007-09-15

Optimization of radiation treatment planning requires estimations of the normal tissue complication probability (NTCP). A number of models exist that estimate NTCP from a calculated dose distribution. Since different dose calculation algorithms use different approximations the dose distributions predicted for a given treatment will in general depend on the algorithm. The purpose of this work is to test whether the optimal NTCP parameter values change significantly when the dose calculation algorithm is changed. The treatment plans for 17 breast cancer patients have retrospectively been recalculated with a collapsed cone algorithm (CC) to compare the NTCP estimates for radiation pneumonitis withmore » those obtained from the clinically used pencil beam algorithm (PB). For the PB calculations the NTCP parameters were taken from previously published values for three different models. For the CC calculations the parameters were fitted to give the same NTCP as for the PB calculations. This paper demonstrates that significant shifts of the NTCP parameter values are observed for three models, comparable in magnitude to the uncertainties of the published parameter values. Thus, it is important to quote the applied dose calculation algorithm when reporting estimates of NTCP parameters in order to ensure correct use of the models.« less

Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations

NASA Astrophysics Data System (ADS)

da Cunha, Antonio R.; Duarte, Evandro L.; Lamy, M. Teresa; Coutinho, Kaline

2014-08-01

We combined theoretical and experimental studies to elucidate the important deprotonation process of Emodin in water. We used the UV/Visible spectrophotometric titration curves to obtain its pKa values, pKa1 = 8.0 ± 0.1 and pKa2 = 10.9 ± 0.2. Additionally, we obtained the pKa values of Emodin in the water-methanol mixture (1:3v/v). We give a new interpretation of the experimental data, obtaining apparent pKa1 = 6.2 ± 0.1, pKa2 = 8.3 ± 0.1 and pKa3 > 12.7. Performing quantum mechanics calculations for all possible deprotonation sites and tautomeric isomers of Emodin in vacuum and in water, we identified the sites of the first and second deprotonation. We calculated the standard deprotonation free energy of Emodin in water and the pKa1, using an explicit model of the solvent, with Free Energy Perturbation theory in Monte Carlo simulations obtaining, ΔGaq = 12.1 ± 1.4 kcal/mol and pKa1 = 8.7 ± 0.9. With the polarizable continuum model for the solvent, we obtained ΔGaq = 11.6 ± 1.0 kcal/mol and pKa1 = 8.3 ± 0.7. Both solvent models gave theoretical results in very good agreement with the experimental values.

A theoretical study of diurnal shift in reflection height of VLF waves using IRI electron density model

NASA Astrophysics Data System (ADS)

Madhavi Latha, T.; Peddi Naidu, P.; Madhusudhana Rao, D. N.; Indira Devi, M.

2012-11-01

Electron density profiles for the International Reference Ionosphere (IRI) 2001 and 2007 models have been utilized in evaluating the D-region conductivity parameter in earth ionosphere wave guide calculations. The day to night shift in reflection height of very low frequency (VLF) waves has been calculated using D-region conductivities derived from IRI models and the results are compared with those obtained from phase variation measurements of VLF transmissions from Rugby (England) made at Visakhapatnam (India). The values derived from the models are found to be much lower than those obtained from the experimental measurements. The values derived from the IRI models are in good agreement with those obtained from exponential conductivity model.

Low-lying electronic states of Li 2+ and Li 2-

NASA Astrophysics Data System (ADS)

Konowalow, Daniel D.; Fish, James L.

1984-02-01

Potential curves for the eight lowest lying electronic states of Li2+ and the two lowest-lying states of Li2- are obtained by valence configuration calculations which-utilize an effective core potential. The calculated ionization potential of the ground state of Li2 is found to b. 5.16 eV and its electron affinity is 0.429 eV. Both values are in excellent agreement with recent experimental values and with value deduced from other high quality ab initio quantum mechanical treatments. When our potential curve for the Li2+(12Σg+ state, is corrected for the core-valence correlation error we obtain spectroscopic constants which agree nicely with the experimental values of Bernheim, Gold and Tipton (BGT). For example, we findDe = 10460 ± 140 cm-1 while BGT reportDe = 10469 ± 6 cm-1.

GW quasiparticle bandgaps of anatase TiO2 starting from DFT + U.

PubMed

Patrick, Christopher E; Giustino, Feliciano

2012-05-23

We investigate the quasiparticle band structure of anatase TiO(2), a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations including Hubbard U corrections. Using a simple iterative procedure we determine the value of the Hubbard parameter yielding a vanishing quasiparticle correction to the fundamental bandgap of anatase TiO(2). The bandgap (3.3 eV) calculated using this optimal Hubbard parameter is smaller than the value obtained by applying many-body perturbation theory to standard DFT eigenstates and eigenvalues (3.7 eV). We extend our analysis to the rutile polymorph of TiO(2) and reach similar conclusions. Our work highlights the role of the starting non-interacting Hamiltonian in the calculation of GW quasiparticle energies in TiO(2) and suggests an optimal Hubbard parameter for future calculations.

Fluctuations and correlations of conserved charges in QCD at finite temperature with effective models

NASA Astrophysics Data System (ADS)

Fu, Wei-Jie; Liu, Yu-Xin; Wu, Yue-Liang

2010-01-01

We study fluctuations of conserved charges including baryon number, electric charge, and strangeness as well as the correlations among these conserved charges in the 2+1 flavor Polyakov-Nambu-Jona-Lasinio model at finite temperature. The calculated results are compared with those obtained from recent lattice calculations performed with an improved staggered fermion action at two values of the lattice cutoff with almost physical up and down quark masses and a physical value for the strange quark mass. We find that our calculated results are well consistent with those obtained in lattice calculations except for some quantitative differences for fluctuations related with strange quarks. Our calculations indicate that there is a pronounced cusp in the ratio of the quartic to quadratic fluctuations of baryon number, i.e. χ4B/χ2B, at the critical temperature during the phase transition, which confirms that χ4B/χ2B is a useful probe of the deconfinement and chiral phase transition.

Modeling of HF propagation at high latitudes on the basis of IRI

NASA Astrophysics Data System (ADS)

Blagoveshchensky, D. V.; Maltseva, O. A.; Anishin, M. M.; Rogov, D. D.; Sergeeva, M. A.

2016-02-01

The paper presents the results of comparison between the modeling calculations and ionograms of oblique sounding for high-latitude HF radio paths of Arctic and Antarctic Research Institute (AARI), which was fulfilled for February 13-14, 2014 (quiet conditions). The International Reference Ionosphere 2012 model of the ionosphere (IRI-2012) was used for the study. The comparison results prove that without adaptation to current diagnostics the IRI model does not reflect the real state of high latitude ionosphere even for quiet conditions. It was found that in general the observed maximum usable frequency values (MUF) exceeded the same values obtained from the model. The adaptation of the model to current diagnostics makes the simulated MUF values significantly closer to the observed MUF. The following parameters were used for the study: critical frequencies foF2 measured by ionosondes located near the considered paths, frequencies calculated on the basis of observed TEC values and median values of the equivalent slab thickness of the ionosphere. The relative error of calculation of MUF values averaged for all the cases for one hop was 23.6% by the initial IRI model. This error was decreased by 4% for the calculations on the basis of observed ТЕС and by 6% for the adaptation to foF2. The higher the latitude of the studied radio path, the more the difference between the observed and simulated MUF values. The conclusion was made that a principal cause of this difference was the deviation of calculated maximum ionospheric height values (hmF2) from the observed hmF2. The additional model update using hmF2 values obtained from Tromso station let to better match between the calculated MUF values and the observed MUF values for all radio paths. The analysis of experimental data showed that the non-predicted events (like traveling ionospheric disturbances, M- and N-modes, lateral modes, triplets, unusual scatter effects, etc.) sometimes took place at high latitude paths even during the quiet conditions.

Comparison of internal dose estimates obtained using organ-level, voxel S value, and Monte Carlo techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grimes, Joshua, E-mail: grimes.joshua@mayo.edu; Celler, Anna

2014-09-15

Purpose: The authors’ objective was to compare internal dose estimates obtained using the Organ Level Dose Assessment with Exponential Modeling (OLINDA/EXM) software, the voxel S value technique, and Monte Carlo simulation. Monte Carlo dose estimates were used as the reference standard to assess the impact of patient-specific anatomy on the final dose estimate. Methods: Six patients injected with{sup 99m}Tc-hydrazinonicotinamide-Tyr{sup 3}-octreotide were included in this study. A hybrid planar/SPECT imaging protocol was used to estimate {sup 99m}Tc time-integrated activity coefficients (TIACs) for kidneys, liver, spleen, and tumors. Additionally, TIACs were predicted for {sup 131}I, {sup 177}Lu, and {sup 90}Y assuming themore » same biological half-lives as the {sup 99m}Tc labeled tracer. The TIACs were used as input for OLINDA/EXM for organ-level dose calculation and voxel level dosimetry was performed using the voxel S value method and Monte Carlo simulation. Dose estimates for {sup 99m}Tc, {sup 131}I, {sup 177}Lu, and {sup 90}Y distributions were evaluated by comparing (i) organ-level S values corresponding to each method, (ii) total tumor and organ doses, (iii) differences in right and left kidney doses, and (iv) voxelized dose distributions calculated by Monte Carlo and the voxel S value technique. Results: The S values for all investigated radionuclides used by OLINDA/EXM and the corresponding patient-specific S values calculated by Monte Carlo agreed within 2.3% on average for self-irradiation, and differed by as much as 105% for cross-organ irradiation. Total organ doses calculated by OLINDA/EXM and the voxel S value technique agreed with Monte Carlo results within approximately ±7%. Differences between right and left kidney doses determined by Monte Carlo were as high as 73%. Comparison of the Monte Carlo and voxel S value dose distributions showed that each method produced similar dose volume histograms with a minimum dose covering 90% of the volume (D90) agreeing within ±3%, on average. Conclusions: Several aspects of OLINDA/EXM dose calculation were compared with patient-specific dose estimates obtained using Monte Carlo. Differences in patient anatomy led to large differences in cross-organ doses. However, total organ doses were still in good agreement since most of the deposited dose is due to self-irradiation. Comparison of voxelized doses calculated by Monte Carlo and the voxel S value technique showed that the 3D dose distributions produced by the respective methods are nearly identical.« less

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerenes and their Correlation with Three Geometric Parameters: Group Order, Aromaticity, and Size

NASA Technical Reports Server (NTRS)

Moore, Craig E.; Cardelino, Beatriz H.; Frazier, Donald O.; Niles, Julian; Wang, Xian-Qiang

1997-01-01

Calculations were performed on the valence contribution to the static molecular third-order polarizabilities (gamma) of thirty carbon-cage fullerenes (C60, C70, five isomers of C78, and twenty-three isomers of C84). The molecular structures were obtained from B3LYP/STO-3G calculations. The values of the tensor elements and an associated numerical uncertainty were obtained using the finite-field approach and polynomial expansions of orders four to eighteen of polarization versus static electric field data. The latter information was obtained from semiempirical calculations using the AM1 hamiltonian.

Length dependence of electron transport through molecular wires--a first principles perspective.

PubMed

Khoo, Khoong Hong; Chen, Yifeng; Li, Suchun; Quek, Su Ying

2015-01-07

One-dimensional wires constitute a fundamental building block in nanoscale electronics. However, truly one-dimensional metallic wires do not exist due to Peierls distortion. Molecular wires come close to being stable one-dimensional wires, but are typically semiconductors, with charge transport occurring via tunneling or thermally-activated hopping. In this review, we discuss electron transport through molecular wires, from a theoretical, quantum mechanical perspective based on first principles. We focus specifically on the off-resonant tunneling regime, applicable to shorter molecular wires (<∼4-5 nm) where quantum mechanics dictates electron transport. Here, conductance decays exponentially with the wire length, with an exponential decay constant, beta, that is independent of temperature. Different levels of first principles theory are discussed, starting with the computational workhorse - density functional theory (DFT), and moving on to many-electron GW methods as well as GW-inspired DFT + Sigma calculations. These different levels of theory are applied in two major computational frameworks - complex band structure (CBS) calculations to estimate the tunneling decay constant, beta, and Landauer-Buttiker transport calculations that consider explicitly the effects of contact geometry, and compute the transmission spectra directly. In general, for the same level of theory, the Landauer-Buttiker calculations give more quantitative values of beta than the CBS calculations. However, the CBS calculations have a long history and are particularly useful for quick estimates of beta. Comparing different levels of theory, it is clear that GW and DFT + Sigma calculations give significantly improved agreement with experiment compared to DFT, especially for the conductance values. Quantitative agreement can also be obtained for the Seebeck coefficient - another independent probe of electron transport. This excellent agreement provides confirmative evidence of off-resonant tunneling in the systems under investigation. Calculations show that the tunneling decay constant beta is a robust quantity that does not depend on details of the contact geometry, provided that the same contact geometry is used for all molecular lengths considered. However, because conductance is sensitive to contact geometry, values of beta obtained by considering conductance values where the contact geometry is changing with the molecular junction length can be quite different. Experimentally measured values of beta in general compare well with beta obtained using DFT + Sigma and GW transport calculations, while discrepancies can be attributed to changes in the experimental contact geometries with molecular length. This review also summarizes experimental and theoretical efforts towards finding perfect molecular wires with high conductance and small beta values.

First-and Second-Order Displacement Transfer Functions for Structural Shape Calculations Using Analytically Predicted Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2012-01-01

New first- and second-order displacement transfer functions have been developed for deformed shape calculations of nonuniform cross-sectional beam structures such as aircraft wings. The displacement transfer functions are expressed explicitly in terms of beam geometrical parameters and surface strains (uniaxial bending strains) obtained at equally spaced strain stations along the surface of the beam structure. By inputting the measured or analytically calculated surface strains into the displacement transfer functions, one could calculate local slopes, deflections, and cross-sectional twist angles of the nonuniform beam structure for mapping the overall structural deformed shapes for visual display. The accuracy of deformed shape calculations by the first- and second-order displacement transfer functions are determined by comparing these values to the analytically predicted values obtained from finite element analyses. This comparison shows that the new displacement transfer functions could quite accurately calculate the deformed shapes of tapered cantilever tubular beams with different tapered angles. The accuracy of the present displacement transfer functions also are compared to those of the previously developed displacement transfer functions.

Exposure of farm workers to electromagnetic radiation from cellular network radio base stations situated on rural agricultural land.

PubMed

Pascuzzi, Simone; Santoro, Francesco

2015-01-01

The electromagnetic field (EMF) levels generated by mobile telephone radio base stations (RBS) situated on rural-agricultural lands were assessed in order to evaluate the exposure of farm workers in the surrounding area. The expected EMF at various distances from a mobile telephone RBS was calculated using an ad hoc numerical forecast model. Subsequently, the electric fields around some RBS on agricultural lands were measured, in order to obtain a good approximation of the effective conditions at the investigated sites. The viability of this study was tested according to the Italian Regulations concerning general and occupational public exposure to time-varying EMFs. The calculated E-field values were obtained with the RBS working constantly at full power, but during the in situ measurements the actual power emitted by RBS antennas was lower than the maximum level, and the E-field values actually registered were much lower than the calculated values.

Composite space charge density functions for the calculation of gamma sensitivity of self-powered neutron detectors, using Warren's model

NASA Astrophysics Data System (ADS)

Mahant, A. K.; Rao, P. S.; Misra, S. C.

1994-07-01

In the calculational model developed by Warren and Shah for the computation of the gamma sensitivity ( Sγ) it has been observed that the computed Sγ value is quite sensitive to the space charge distribution function assumed for the insulator region and the energy of the gamma photons. The Sγ of SPNDs with Pt, Co and V emitters (manufactured by Thermocoax, France) has been measured at 60Co photon energy and a good correlation between the measured and computed values has been obtained using a composite space charge density function (CSCD), the details of which are presented in this paper. The arguments are extended for evaluating the Sγ values of several SPNDs for which Warren and Shah reported the measured values for a prompt fission gamma spectrum obtained in a swimming pool reactor. These results are also discussed.

Comparison of Monte Carlo simulation of gamma ray attenuation coefficients of amino acids with XCOM program and experimental data

NASA Astrophysics Data System (ADS)

Elbashir, B. O.; Dong, M. G.; Sayyed, M. I.; Issa, Shams A. M.; Matori, K. A.; Zaid, M. H. M.

2018-06-01

The mass attenuation coefficients (μ/ρ), effective atomic numbers (Zeff) and electron densities (Ne) of some amino acids obtained experimentally by the other researchers have been calculated using MCNP5 simulations in the energy range 0.122-1.330 MeV. The simulated values of μ/ρ, Zeff, and Ne were compared with the previous experimental work for the amino acids samples and a good agreement was noticed. Moreover, the values of mean free path (MFP) for the samples were calculated using MCNP5 program and compared with the theoretical results obtained by XCOM. The investigation of μ/ρ, Zeff, Ne and MFP values of amino acids using MCNP5 simulations at various photon energies when compared with the XCOM values and previous experimental data for the amino acids samples revealed that MCNP5 code provides accurate photon interaction parameters for amino acids.

Quantum chemical calculations of glycine glutaric acid

NASA Astrophysics Data System (ADS)

Arioǧlu, ćaǧla; Tamer, Ömer; Avci, Davut; Atalay, Yusuf

2017-02-01

Density functional theory (DFT) calculations of glycine glutaric acid were performed by using B3LYP levels with 6-311++G(d,p) basis set. The theoretical structural parameters such as bond lengths and bond angles are in a good agreement with the experimental values of the title compound. HOMO and LUMO energies were calculated, and the obtained energy gap shows that charge transfer occurs in the title compound. Vibrational frequencies were calculated and compare with experimental ones. 3D molecular surfaces of the title compound were simulated using the same level and basis set. Finally, the 13C and 1H NMR chemical shift values were calculated by the application of the gauge independent atomic orbital (GIAO) method.

A comparison of the calculated and experimental off-design performance of a radial flow turbine

NASA Technical Reports Server (NTRS)

Tirres, Lizet

1992-01-01

Off design aerodynamic performance of the solid version of a cooled radial inflow turbine is analyzed. Rotor surface static pressure data and other performance parameters were obtained experimentally. Overall stage performance and turbine blade surface static to inlet total pressure ratios were calculated by using a quasi-three dimensional inviscid code. The off design prediction capability of this code for radial inflow turbines shows accurate static pressure prediction. Solutions show a difference of 3 to 5 points between the experimentally obtained efficiencies and the calculated values.

A comparison of the calculated and experimental off-design performance of a radial flow turbine

NASA Technical Reports Server (NTRS)

Tirres, Lizet

1991-01-01

Off design aerodynamic performance of the solid version of a cooled radial inflow turbine is analyzed. Rotor surface static pressure data and other performance parameters were obtained experimentally. Overall stage performance and turbine blade surface static to inlet total pressure ratios were calculated by using a quasi-three dimensional inviscid code. The off design prediction capability of this code for radial inflow turbines shows accurate static pressure prediction. Solutions show a difference of 3 to 5 points between the experimentally obtained efficiencies and the calculated values.

Level Energies, Oscillator Strengths and Lifetimes for Transitions in Pb IV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Colon, C.; Alonso-Medina, A.; Zanon, A.

2008-10-22

Oscillator strengths for several lines of astrophysical interest arising from some configurations and some levels radiative lifetimes of Pb IV have been calculated. These values were obtained in intermediate coupling (IC) and using ab initio relativistic Hartree-Fock calculations. We use for the IC calculations the standard method of least square fitting of experimental energy levels by means of computer codes from Cowan. Transition Probabilities and oscillator strengths obtained, although in general agreement with the rare experimental data, do present some noticeable discrepancies that are studied in the text.

Comparison of calculation and simulation of evacuation in real buildings

NASA Astrophysics Data System (ADS)

Szénay, Martin; Lopušniak, Martin

2018-03-01

Each building must meet requirements for safe evacuation in order to prevent casualties. Therefore methods for evaluation of evacuation are used when designing buildings. In the paper, calculation methods were tested on three real buildings. The testing used methods of evacuation time calculation pursuant to Slovak standards and evacuation time calculation using the buildingExodus simulation software. If calculation methods have been suitably selected taking into account the nature of evacuation and at the same time if correct values of parameters were entered, we will be able to obtain almost identical times of evacuation in comparison with real results obtained from simulation. The difference can range from 1% to 27%.

Calculation of Expectation Values of Operators in the Complex Scaling Method

DOE PAGES

Papadimitriou, G.

2016-06-14

In the complex scaling method (CSM) provides with a way to obtain resonance parameters of particle unstable states by rotating the coordinates and momenta of the original Hamiltonian. It is convenient to use an L 2 integrable basis to resolve the complex rotated or complex scaled Hamiltonian H θ , with θ being the angle of rotation in the complex energy plane. Within the CSM, resonance and scattering solutions have fall-off asymptotics. Furthermore, one of the consequences is that, expectation values of operators in a resonance or scattering complex scaled solution are calculated by complex rotating the operators. In thismore » work we are exploring applications of the CSM on calculations of expectation values of quantum mechanical operators by using the regularized backrotation technique and calculating hence the expectation value using the unrotated operator. Moreover, the test cases involve a schematic two-body Gaussian model and also applications using realistic interactions.« less

40 CFR 80.1350 - What records must be kept?

Code of Federal Regulations, 2014 CFR

2014-07-01

... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Recordkeeping and Reporting Requirements... include the following information, as applicable: (i) Its compliance benzene value per § 80.1240, and the calculations used to obtain that value. (ii) Its benzene baseline value, per § 80.1280, if the refinery or...

40 CFR 80.1350 - What records must be kept?

Code of Federal Regulations, 2013 CFR

2013-07-01

... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Recordkeeping and Reporting Requirements... include the following information, as applicable: (i) Its compliance benzene value per § 80.1240, and the calculations used to obtain that value. (ii) Its benzene baseline value, per § 80.1280, if the refinery or...

40 CFR 80.1350 - What records must be kept?

Code of Federal Regulations, 2011 CFR

2011-07-01

... (CONTINUED) REGULATION OF FUELS AND FUEL ADDITIVES Gasoline Benzene Recordkeeping and Reporting Requirements... include the following information, as applicable: (i) Its compliance benzene value per § 80.1240, and the calculations used to obtain that value. (ii) Its benzene baseline value, per § 80.1280, if the refinery or...

Calculations of Hubbard U from first-principles

NASA Astrophysics Data System (ADS)

Aryasetiawan, F.; Karlsson, K.; Jepsen, O.; Schönberger, U.

2006-09-01

The Hubbard U of the 3d transition metal series as well as SrVO3 , YTiO3 , Ce, and Gd has been estimated using a recently proposed scheme based on the random-phase approximation. The values obtained are generally in good accord with the values often used in model calculations but for some cases the estimated values are somewhat smaller than those used in the literature. We have also calculated the frequency-dependent U for some of the materials. The strong frequency dependence of U in some of the cases considered in this paper suggests that the static value of U may not be the most appropriate one to use in model calculations. We have also made comparison with the constrained local density approximation (LDA) method and found some discrepancies in a number of cases. We emphasize that our scheme and the constrained local density approximation LDA method theoretically ought to give similar results and the discrepancies may be attributed to technical difficulties in performing calculations based on currently implemented constrained LDA schemes.

A precise and accurate acupoint location obtained on the face using consistency matrix pointwise fusion method.

PubMed

Yanq, Xuming; Ye, Yijun; Xia, Yong; Wei, Xuanzhong; Wang, Zheyu; Ni, Hongmei; Zhu, Ying; Xu, Lingyu

2015-02-01

To develop a more precise and accurate method, and identified a procedure to measure whether an acupoint had been correctly located. On the face, we used an acupoint location from different acupuncture experts and obtained the most precise and accurate values of acupoint location based on the consistency information fusion algorithm, through a virtual simulation of the facial orientation coordinate system. Because of inconsistencies in each acupuncture expert's original data, the system error the general weight calculation. First, we corrected each expert of acupoint location system error itself, to obtain a rational quantification for each expert of acupuncture and moxibustion acupoint location consistent support degree, to obtain pointwise variable precision fusion results, to put every expert's acupuncture acupoint location fusion error enhanced to pointwise variable precision. Then, we more effectively used the measured characteristics of different acupuncture expert's acupoint location, to improve the measurement information utilization efficiency and acupuncture acupoint location precision and accuracy. Based on using the consistency matrix pointwise fusion method on the acupuncture experts' acupoint location values, each expert's acupoint location information could be calculated, and the most precise and accurate values of each expert's acupoint location could be obtained.

Comparison of different approaches of estimating effective dose from reported exposure data in 3D imaging with interventional fluoroscopy systems

NASA Astrophysics Data System (ADS)

Svalkvist, Angelica; Hansson, Jonny; Bâth, Magnus

2014-03-01

Three-dimensional (3D) imaging with interventional fluoroscopy systems is today a common examination. The examination includes acquisition of two-dimensional projection images, used to reconstruct section images of the patient. The aim of the present study was to investigate the difference in resulting effective dose obtained using different levels of complexity in calculations of effective doses from these examinations. In the study the Siemens Artis Zeego interventional fluoroscopy system (Siemens Medical Solutions, Erlangen, Germany) was used. Images of anthropomorphic chest and pelvis phantoms were acquired. The exposure values obtained were used to calculate the resulting effective doses from the examinations, using the computer software PCXMC (STUK, Helsinki, Finland). The dose calculations were performed using three different methods: 1. using individual exposure values for each projection image, 2. using the mean tube voltage and the total DAP value, evenly distributed over the projection images, and 3. using the mean kV and the total DAP value, evenly distributed over smaller selection of projection images. The results revealed that the difference in resulting effective dose between the first two methods was smaller than 5%. When only a selection of projection images were used in the dose calculations the difference increased to over 10%. Given the uncertainties associated with the effective dose concept, the results indicate that dose calculations based on average exposure values distributed over a smaller selection of projection angles can provide reasonably accurate estimations of the radiation doses from 3D imaging using interventional fluoroscopy systems.

The harmonic frequencies of benzene

NASA Astrophysics Data System (ADS)

Handy, Nicholas C.; Maslen, Paul E.; Amos, Roger D.; Andrews, Jamie S.; Murray, Christopher W.; Laming, Gregory J.

1992-09-01

We report calculations for the harmonic frequencies of C 6H 6 and C 6D 6. Our most sophisticated quantum chemistry values are obtained with the MP2 method and a TZ2P+f basis set (288 basis functions), which are the largest such calculations reported on benzene to date. Using the SCF density, we also calculate the frequencies using the exchange and correlation expressions of density functional theory. We compare our calculated harmonic frequencies with those deduced from experiment by Goodman, Ozkabak and Thakur. The density functional frequencies appear to be more reliable predictions than the MP2 frequencies and they are obtained at significantly less cost.

Vibration and loads in hingeless rotors. Volume 1: Theoretical analyses

NASA Technical Reports Server (NTRS)

Watts, G. A.; London, R. J.

1972-01-01

Analytic methods are developed for calculating blade loads and shaft-transmitted vibratory forces in stiff bladed hingeless rotors operating at advance ratios from mu = .3 to mu = 2.0. Calculated shaft harmonic moments compared well with experimental values when the blade first flap frequency was in the region of two-per-revolution harmonic excitation. Calculated blade bending moment azimuthal distributions due to changes in cyclic pitch agreed well with experiment at radial stations near the blade root at values of the ratio of first flap frequency to rotor rotation rate from 1.5 to 5.0. At stations near the blade tip good agreement was only obtained at the higher values of frequency ratio.

A strong association between lipid accumulation product and diabetes mellitus in japanese women and men.

PubMed

Wakabayashi, Ichiro; Daimon, Takashi

2014-01-01

Lipid accumulation product (LAP) is a new continuous marker of lipid overaccumulation that predicts cardiovascular risk. The aim of this study was to determine the cutoff value for LAP and evaluate its usefulness. Using a database of results of health checkup examinations for 10,170 Japanese workers (35-40 years of age) conducted at their workplaces, the cutoff value for a high LAP was calculated by analyzing receiver-operating characteristic (ROC) curves for the relationships of LAP with hyperglycemia and diabetes. The cutoff value for LAP was 21.1 for women and 37.2 for men. The values were similar when calculated by analyzing the ROC curves for the relationships with hyperglycemia and diabetes. Using these cutoff values, the prevalence of a high LAP was calculated to be 23.7% in women and 28.8% in men. The odds ratio for diabetes in the subjects with vs. those without a high LAP, calculated after adjusting for age, smoking, alcohol consumption and regular exercise, was 19.09 (95% CI: 6.57-55.50) in women and 7.40 (95% CI: 5.10-10.75) in men. High odds ratios for hypertension (10.66 [95% CI: 7.77-14.63] in women and 7.31 [95% CI: 6.20-8.62] in men) were also obtained in the subjects with vs. those without a high LAP. Cutoff values for a high LAP in women and men were determined, and high odds ratios for diabetes and hypertension were obtained using the cutoff values for LAP. Further studies are needed to elucidate whether the proposed cutoff values are applicable to people of other ages, races and ethnicities.

Cálculo del esfuerzo ideal de metales nobles mediante primeros principios en la dirección <100>

NASA Astrophysics Data System (ADS)

Bautista-Hernández, A.; López-Fuentes, M.; Pacheco-Espejel, V.; Rivas-Silva, J. F.

2005-04-01

We present calculations of the ideal strength on the < 100 > direction for noble metals (Cu, Ag and Au), by means of first principles calculations. First, we obtain the structural parameters (cell parameters, bulk modulus) for each studied metal. We deform on the < 100 > direction calculating the total energy and the stress tensor through the Hellman-Feynman theorem, by the relaxation of the unit cell in the perpendicular directions to the deformation one. The calculated cell constants differ 1.3 % from experimental data. The maximum ideal strength are 29.6, 17 and 19 GPa for Cu, Ag and Au respectively. Meanwhile, the calculated elastic modulus are 106 (Cu), 71 (Ag), and 45 GPa (Au) and are in agreement with the experimental values for polycrystalline samples. The values of maximum strength are explained by the optimum volume values due to the atomic radius size for each element.

A calculation for radial expectation values of helium like actinide ions (Z=89-93)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ürer, G., E-mail: gurer@sakarya.edu.tr; Arslan, M., E-mail: murat.arslan4@ogr.sakarya.edu.tr; Balkaya, E., E-mail: eda.balkaya@ogr.sakarya.edu.tr

2016-03-25

Radial expectation values, , for helium like actinides (Z{sub Ac}=89, Z{sub Th}=90, Z{sub Pa}=91, Z{sub U}=92, and Z{sub Np}=93) are reported using the Multiconfiguration Hartree-Fock (MCHF) within the framework Breit-Pauli corrections. Atomic data as energy levels, wavelengths, weighted oscillator strengths, and transition probabilities for allowed and forbidden transitions need these calculations. The obtained results are compared available works.

Exhaled nitric oxide measurements: correction equation to compare hand-held device to stationary analyzer.

PubMed

Pizzimenti, Stefano; Bugiani, Massimiliano; Piccioni, Pavilio; Heffler, Enrico; Carosso, Aurelia; Guida, Giuseppe; Rolla, Giovanni

2008-09-01

Exhaled nitric oxide (FE(NO)) is a reliable non-invasive marker of airway inflammation. In 2003 FE(NO) chemiluminescence analyzer (NIOX; Aerocrine AB, Solna, Sweden) was approved by U.S. Food and Drug Administration for monitoring asthma therapy. Recently, the same company developed a portable device using electrochemical sensors (NIOX-MINO; Aerocrine AB). The aim of our study was to compare NIOX-MINO FE(NO) values to those obtained by NIOX and to calculate a correction equation. Two adequate measurements obtained by NIOX and NIOX-MINO were recorded in 32 subjects (16 females, mean age 41 years). FE(NO) values measured by NIOX-MINO were systematically higher than those obtained by NIOX (47.1ppb, IC 95% 35.2-59.1 and 36.9ppb, IC 95% 25.0-49.0, respectively). There was a significant correlation (r=0.998, p<0.001) between FE(NO) measured by the two analyzers and the following conversion equation was calculated as: FE(NO(NIOX))=-1.656(SE=0.61)+0.808(SE=0.009)x FE(NO(NIOX-MINO)) DISCUSSION: FE(NO) values measured by the portable nitric oxide analyzer are reliable and strongly correlated with values obtained by the standard stationary device, with a systematic difference observed between the two instruments' values that can be described by the conversion equation we provided. This equation will help clinicians and researchers to compare data obtainable by the two analyzers.

OrthoANI: An improved algorithm and software for calculating average nucleotide identity.

PubMed

Lee, Imchang; Ouk Kim, Yeong; Park, Sang-Cheol; Chun, Jongsik

2016-02-01

Species demarcation in Bacteria and Archaea is mainly based on overall genome relatedness, which serves a framework for modern microbiology. Current practice for obtaining these measures between two strains is shifting from experimentally determined similarity obtained by DNA-DNA hybridization (DDH) to genome-sequence-based similarity. Average nucleotide identity (ANI) is a simple algorithm that mimics DDH. Like DDH, ANI values between two genome sequences may be different from each other when reciprocal calculations are compared. We compared 63 690 pairs of genome sequences and found that the differences in reciprocal ANI values are significantly high, exceeding 1 % in some cases. To resolve this problem of not being symmetrical, a new algorithm, named OrthoANI, was developed to accommodate the concept of orthology for which both genome sequences were fragmented and only orthologous fragment pairs taken into consideration for calculating nucleotide identities. OrthoANI is highly correlated with ANI (using BLASTn) and the former showed approximately 0.1 % higher values than the latter. In conclusion, OrthoANI provides a more robust and faster means of calculating average nucleotide identity for taxonomic purposes. The standalone software tools are freely available at http://www.ezbiocloud.net/sw/oat.

[Calculation of the partial function of the kidney with DMSA in pediatrics: is the evaluation of the geometric mean necessary?].

PubMed

Porn, U; Rossmüller, B; Alalp, S; Fischer, S; Dresel, S; Hahn, K

2001-08-01

For assessment of differential renal function (PF) by means of static renal scintigraphy with Tc-99m-dimercaptosuccinic acid (DMSA) the calculation of the geometric mean of counts from the anterior and posterior view is recommended. Of this retrospective study was to find out, if the anterior view is necessary to receive an accurate differential renal function by calculating the geometric mean compared to calculating PF using the counts of the posterior view only. 164 DMSA-scans of 151 children (86 f, 65 m) aged 16 d to 16 a (4.7 +/- 3.9 a) were reviewed. The scans were performed using a dual head gamma camera (Picker Prism 2000 XP, low energy ultra high resolution collimator, matrix 256 x 256, 300 kcts/view, Zoom: 1.6-2.0). Background corrected values from both kidneys anterior and posterior were obtained. Using region of interest technique PF was calculated using the counts of the dorsal view and compared with the calculated geometric mean [SQR(Ctsdors x Ctsventr)]. The differential function of the right kidney was significantly less when compared to the calculation of the geometric mean (p < 0.01). The mean difference between the PFgeom and the PFdors was 1.5 +/- 1.4%. A difference > or = 5% (5.0-9.5%) was obtained in only 6/164 scans (3.7%). Three of 6 patients presented with an underestimated PFdors due to dystopic kidneys on the left side in 2 patients and on the right side in one patient. The other 3 patients with a difference > 5% did not show any renal abnormality. The calculation of the PF from the posterior view only will give an underestimated value of the right kidney compared to the calculation of the geometric mean. This effect is not relevant for the calculation of the differential renal function in orthotopic kidneys, so that in these cases the anterior view is not necessary. However, geometric mean calculation to obtain reliable values for differential renal function should be applied in cases with an obvious anatomical abnormality.

Strength Calculation of Inclined Sections of Reinforced Concrete Elements under Transverse Bending

NASA Astrophysics Data System (ADS)

Filatov, V. B.

2017-11-01

The authors propose a design model to determine the strength of inclined sections of bent reinforced concrete elements without shear reinforcement for the action of transverse force taking into account the aggregate interlock forces in the inclined crack. The calculated dependences to find out the components of forces acting in an inclined section are presented. The calculated dependences are obtained from the consideration of equilibrium conditions of the block over the inclined crack. A comparative analysis of the experimental values of the failure loads of the inclined section and the theoretical values obtained for the proposed dependencies and normative calculation methods is performed. It is shown that the proposed design model makes it possible to take into account the effect the longitudinal reinforcement percentage has on the inclined section strength, the element cross section height without the introduction of empirical coefficients which contributes to an increase in the structural safety of design solutions including the safety of high-strength concrete elements.

Rapeseed Oil as Renewable Resource for Polyol Synthesis

NASA Astrophysics Data System (ADS)

Stirna, Uldis; Fridrihsone, Anda; Misane, Marija; Vilsone, Dzintra

2011-01-01

Vegetable oils are one of the most important platform chemicals due to their accessibility, specific structure of oils and low price. Rapeseed oil (RO) polyols were prepared by amidization of RO with diethanolamine (DEA). To determine the kinetics of amidization reaction, experiments were carried out. Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), amine (NH) value was determined. Group contribution method by Fedor‵s was used to calculate solubility parameters, van der Waals volume was calculated by Askadskii. Obtained polyol‵s OH and NH value are from 304 up to 415 mg KOH/g. RO polyols synthesis meets the criteria of "green chemistry". In the present study, reaction of RO amidization with DEA was investigated, as well as optimum conditions for polyol synthesis was established to obtain polyols for polyurethane production. Calculations of solubility parameter and cohesion energy density were calculated, as RO polyols will be used as side chains in polymers, and solubility parameter will be used to explain properties of polymers.

Full core analysis of IRIS reactor by using MCNPX.

PubMed

Amin, E A; Bashter, I I; Hassan, Nabil M; Mustafa, S S

2016-07-01

This paper describes neutronic analysis for fresh fuelled IRIS (International Reactor Innovative and Secure) reactor by MCNPX code. The analysis included criticality calculations, radial power and axial power distribution, nuclear peaking factor and axial offset percent at the beginning of fuel cycle. The effective multiplication factor obtained by MCNPX code is compared with previous calculations by HELIOS/NESTLE, CASMO/SIMULATE, modified CORD-2 nodal calculations and SAS2H/KENO-V code systems. It is found that k-eff value obtained by MCNPX is closer to CORD-2 value. The radial and axial powers are compared with other published results carried out using SAS2H/KENO-V code. Moreover, the WIMS-D5 code is used for studying the effect of enriched boron in form of ZrB2 on the effective multiplication factor (K-eff) of the fuel pin. In this part of calculation, K-eff is calculated at different concentrations of Boron-10 in mg/cm at different stages of burnup of unit cell. The results of this part are compared with published results performed by HELIOS code. Copyright © 2016 Elsevier Ltd. All rights reserved.

Thermodynamic analysis of onset characteristics in a miniature thermoacoustic Stirling engine

NASA Astrophysics Data System (ADS)

Huang, Xin; Zhou, Gang; Li, Qing

2013-06-01

This paper analyzes the onset characteristics of a miniature thermoacoustic Stirling heat engine using the thermodynamic analysis method. The governing equations of components are reduced from the basic thermodynamic relations and the linear thermoacoustic theory. By solving the governing equation group numerically, the oscillation frequencies and onset temperatures are obtained. The dependences of the kinds of working gas, the length of resonator tube, the diameter of resonator tube, on the oscillation frequency are calculated. Meanwhile, the influences of hydraulic radius and mean pressure on the onset temperature for different working gas are also presented. The calculation results indicate that there exists an optimal dimensionless hydraulic radius to obtain the lowest onset temperature, whose value lies in the range of 0.30-0.35 for different working gases. Furthermore, the amplitude and phase relationship of pressures and volume flows are analyzed in the time-domain. Some experiments have been performed to validate the calculations. The calculation results agree well with the experimental values. Finally, an error analysis is made, giving the reasons that cause the errors of theoretical calculations.

Theoretical calculation of heat of formation and heat of combustion for several flammable gases.

PubMed

Kondo, Shigeo; Takahashi, Akifumi; Tokuhashi, Kazuaki

2002-09-02

Heats of formation have been calculated by the Gaussian-2 (G2) and/or G2MP2 method for a number of flammable gases. As a result, it has been found that the calculated heat of formation for compounds containing, such atoms as fluorine and chlorine tends to deviate from the observed values more than calculations for other molecules do. A simple atom additivity correction (AAC) has been found effective to improve the quality of the heat of formation calculation from the G2 and G2MP2 theories for these molecules. The values of heat of formation thus obtained have been used to calculate the heat of combustion and related constants for evaluating the combustion hazard of flammable gases.

An analytical method based on multipole moment expansion to calculate the flux distribution in Gammacell-220

NASA Astrophysics Data System (ADS)

Rezaeian, P.; Ataenia, V.; Shafiei, S.

2017-12-01

In this paper, the flux of photons inside the irradiation cell of the Gammacell-220 is calculated using an analytical method based on multipole moment expansion. The flux of the photons inside the irradiation cell is introduced as the function of monopole, dipoles and quadruples in the Cartesian coordinate system. For the source distribution of the Gammacell-220, the values of the multipole moments are specified by direct integrating. To confirm the validation of the presented methods, the flux distribution inside the irradiation cell was determined utilizing MCNP simulations as well as experimental measurements. To measure the flux inside the irradiation cell, Amber dosimeters were employed. The calculated values of the flux were in agreement with the values obtained by simulations and measurements, especially in the central zones of the irradiation cell. In order to show that the present method is a good approximation to determine the flux in the irradiation cell, the values of the multipole moments were obtained by fitting the simulation and experimental data using Levenberg-Marquardt algorithm. The present method leads to reasonable results for the all source distribution even without any symmetry which makes it a powerful tool for the source load planning.

A New Algorithm to Optimize Maximal Information Coefficient

PubMed Central

Luo, Feng; Yuan, Zheming

2016-01-01

The maximal information coefficient (MIC) captures dependences between paired variables, including both functional and non-functional relationships. In this paper, we develop a new method, ChiMIC, to calculate the MIC values. The ChiMIC algorithm uses the chi-square test to terminate grid optimization and then removes the restriction of maximal grid size limitation of original ApproxMaxMI algorithm. Computational experiments show that ChiMIC algorithm can maintain same MIC values for noiseless functional relationships, but gives much smaller MIC values for independent variables. For noise functional relationship, the ChiMIC algorithm can reach the optimal partition much faster. Furthermore, the MCN values based on MIC calculated by ChiMIC can capture the complexity of functional relationships in a better way, and the statistical powers of MIC calculated by ChiMIC are higher than those calculated by ApproxMaxMI. Moreover, the computational costs of ChiMIC are much less than those of ApproxMaxMI. We apply the MIC values tofeature selection and obtain better classification accuracy using features selected by the MIC values from ChiMIC. PMID:27333001

[Quantitative evaluation of Gd-EOB-DTPA uptake in phantom study for liver MRI].

PubMed

Hayashi, Norio; Miyati, Tosiaki; Koda, Wataru; Suzuki, Masayuki; Sanada, Shigeru; Ohno, Naoki; Hamaguchi, Takashi; Matsuura, Yukihiro; Kawahara, Kazuhiro; Yamamoto, Tomoyuki; Matsui, Osamu

2010-05-20

Gd-EOB-DTPA is a new liver specific MRI contrast media. In the hepatobiliary phase, contrast media is trapped in normal liver tissue, a normal liver shows high intensity, tumor/liver contrast becomes high, and diagnostic ability improves. In order to indicate the degree of uptake of the contrast media, the enhancement ratio (ER) is calculated. The ER is obtained by calculating (signal intensity (SI) after injection-SI before injection) / SI before injection. However, because there is no linearity between contrast media concentration and SI, ER is not correctly estimated by this method. We discuss a method of measuring ER based on SI and T(1) values using the phantom. We used a column phantom, with an internal diameter of 3 cm, that was filled with Gd-EOB-DTPA diluted solution. Moreover, measurement of the T(1) value by the IR method was also performed. The ER measuring method of this technique consists of the following three components: 1) Measurement of ER based on differences in 1/T(1) values using the variable flip angle (FA) method, 2) Measurement of differences in SI, and 3) Measurement of differences in 1/T(1) values using the IR method. ER values calculated by these three methods were compared. In measurement made using the variable FA method and the IR method, linearity was found between contrast media concentration and ER. On the other hand, linearity was not found between contrast media concentration and SI. For calculation of ER using Gd-EOB-DTPA, a more correct ER is obtained by measuring the T(1) value using the variable FA method.

21 CFR 868.1880 - Pulmonary-function data calculator.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Pulmonary-function data calculator. 868.1880 Section 868.1880 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES...-function values based on actual physical data obtained during pulmonary-function testing. (b...

21 CFR 868.1880 - Pulmonary-function data calculator.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Pulmonary-function data calculator. 868.1880 Section 868.1880 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES...-function values based on actual physical data obtained during pulmonary-function testing. (b...

Monte Carlo calculations of the cellular S-values for α-particle-emitting radionuclides incorporated into the nuclei of cancer cells of the MDA-MB231, MCF7 and PC3 lines.

PubMed

Rojas-Calderón, E L; Ávila, O; Ferro-Flores, G

2018-05-01

S-values (dose per unit of cumulated activity) for alpha particle-emitting radionuclides and monoenergetic alpha sources placed in the nuclei of three cancer cell models (MCF7, MDA-MB231 breast cancer cells and PC3 prostate cancer cells) were obtained by Monte Carlo simulation. The MCNPX code was used to calculate the fraction of energy deposited in the subcellular compartments due to the alpha sources in order to obtain the S-values. A comparison with internationally accepted S-values reported by the MIRD Cellular Committee for alpha sources in three sizes of spherical cells was also performed leading to an agreement within 4% when an alpha extended source uniformly distributed in the nucleus is simulated. This result allowed to apply the Monte Carlo Methodology to evaluate S-values for alpha particles in cancer cells. The calculation of S-values for nucleus, cytoplasm and membrane of cancer cells considering their particular geometry, distribution of the radionuclide source and chemical composition by means of Monte Carlo simulation provides a good approach for dosimetry assessment of alpha emitters inside cancer cells. Results from this work provide information and tools that may help researchers in the selection of appropriate radiopharmaceuticals in alpha-targeted cancer therapy and improve its dosimetry evaluation. Copyright © 2018 Elsevier Ltd. All rights reserved.

Methodology of full-core Monte Carlo calculations with leakage parameter evaluations for benchmark critical experiment analysis

NASA Astrophysics Data System (ADS)

Sboev, A. G.; Ilyashenko, A. S.; Vetrova, O. A.

1997-02-01

The method of bucking evaluation, realized in the MOnte Carlo code MCS, is described. This method was applied for calculational analysis of well known light water experiments TRX-1 and TRX-2. The analysis of this comparison shows, that there is no coincidence between Monte Carlo calculations, obtained by different ways: the MCS calculations with given experimental bucklings; the MCS calculations with given bucklings evaluated on base of full core MCS direct simulations; the full core MCNP and MCS direct simulations; the MCNP and MCS calculations, where the results of cell calculations are corrected by the coefficients taking into the account the leakage from the core. Also the buckling values evaluated by full core MCS calculations have differed from experimental ones, especially in the case of TRX-1, when this difference has corresponded to 0.5 percent increase of Keff value.

Lattice dynamical and dielectric properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2006-08-01

We present the results of ab initio calculations of the lattice dynamical and dielectric properties of the L-amino acids L-alanine, L-leucine, and L-isoleucine. Normal-mode frequencies and dielectric permittivity tensors are obtained using density-functional perturbation theory implemented within the plane-wave pseudopotential approximation. IR spectra are calculated and are used to analyze the effects of intermolecular interactions and zwitterionization upon the lattice dynamics. It is found that vibronic modes associated with the carboxy and amino functional groups undergo modification from their free-molecule values due to the presence of hydrogen bonds. The role of macroscopic electric fields set up by zone-center normal modes in the lattice dynamics is investigated by analysis of the Born effective charge. Calculated permittivity tensors are found to be greater than would be obtained by a naive use of the isolated molecular values, indicating the role of intermolecular interactions in increasing molecular polarizability.

VHDL-AMS modelling and simulation of a planar electrostatic micromotor

NASA Astrophysics Data System (ADS)

Endemaño, A.; Fourniols, J. Y.; Camon, H.; Marchese, A.; Muratet, S.; Bony, F.; Dunnigan, M.; Desmulliez, M. P. Y.; Overton, G.

2003-09-01

System level simulation results of a planar electrostatic micromotor, based on analytical models of the static and dynamic torque behaviours, are presented. A planar variable capacitance (VC) electrostatic micromotor designed, fabricated and tested at LAAS (Toulouse) in 1995 is simulated using the high level language VHDL-AMS (VHSIC (very high speed integrated circuits) hardware description language-analog mixed signal). The analytical torque model is obtained by first calculating the overlaps and capacitances between different electrodes based on a conformal mapping transformation. Capacitance values in the order of 10-16 F and torque values in the order of 10-11 N m have been calculated in agreement with previous measurements and simulations from this type of motor. A dynamic model has been developed for the motor by calculating the inertia coefficient and estimating the friction-coefficient-based values calculated previously for other similar devices. Starting voltage results obtained from experimental measurement are in good agreement with our proposed simulation model. Simulation results of starting voltage values, step response, switching response and continuous operation of the micromotor, based on the dynamic model of the torque, are also presented. Four VHDL-AMS blocks were created, validated and simulated for power supply, excitation control, micromotor torque creation and micromotor dynamics. These blocks can be considered as the initial phase towards the creation of intellectual property (IP) blocks for microsystems in general and electrostatic micromotors in particular.

Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian

NASA Astrophysics Data System (ADS)

Tran, Henry K.; Stanton, John F.; Miller, Terry A.

2018-01-01

The limitations associated with the common practice of fitting a quadratic Hamiltonian to vibronic levels of a Jahn-Teller system have been explored quantitatively. Satisfactory results for the prototypical X∼2E‧ state of Li3 are obtained from fits to both experimental spectral data and to an "artificial" spectrum calculated by a quartic Hamiltonian which accurately reproduces the adiabatic potential obtained from state-of-the-art quantum chemistry calculations. However the values of the Jahn-Teller parameters, stabilization energy, and pseudo-rotation barrier obtained from the quadratic fit differ markedly from those associated with the ab initio potential. Nonetheless the RMS deviations of the fits are not strikingly different. Guidelines are suggested for comparing parameters obtained from fits to experiment to those obtained by direct calculation, but a principal conclusion of this work is that such comparisons must be done with a high degree of caution.

Eigentime identities for on weighted polymer networks

NASA Astrophysics Data System (ADS)

Dai, Meifeng; Tang, Hualong; Zou, Jiahui; He, Di; Sun, Yu; Su, Weiyi

2018-01-01

In this paper, we first analytically calculate the eigenvalues of the transition matrix of a structure with very complex architecture and their multiplicities. We call this structure polymer network. Based on the eigenvalues obtained in the iterative manner, we then calculate the eigentime identity. We highlight two scaling behaviors (logarithmic and linear) for this quantity, strongly depending on the value of the weight factor. Finally, by making use of the obtained eigenvalues, we determine the weighted counting of spanning trees.

Robust motion tracking based on adaptive speckle decorrelation analysis of OCT signal.

PubMed

Wang, Yuewen; Wang, Yahui; Akansu, Ali; Belfield, Kevin D; Hubbi, Basil; Liu, Xuan

2015-11-01

Speckle decorrelation analysis of optical coherence tomography (OCT) signal has been used in motion tracking. In our previous study, we demonstrated that cross-correlation coefficient (XCC) between Ascans had an explicit functional dependency on the magnitude of lateral displacement (δx). In this study, we evaluated the sensitivity of speckle motion tracking using the derivative of function XCC(δx) on variable δx. We demonstrated the magnitude of the derivative can be maximized. In other words, the sensitivity of OCT speckle tracking can be optimized by using signals with appropriate amount of decorrelation for XCC calculation. Based on this finding, we developed an adaptive speckle decorrelation analysis strategy to achieve motion tracking with optimized sensitivity. Briefly, we used subsequently acquired Ascans and Ascans obtained with larger time intervals to obtain multiple values of XCC and chose the XCC value that maximized motion tracking sensitivity for displacement calculation. Instantaneous motion speed can be calculated by dividing the obtained displacement with time interval between Ascans involved in XCC calculation. We implemented the above-described algorithm in real-time using graphic processing unit (GPU) and demonstrated its effectiveness in reconstructing distortion-free OCT images using data obtained from a manually scanned OCT probe. The adaptive speckle tracking method was validated in manually scanned OCT imaging, on phantom as well as in vivo skin tissue.

Robust motion tracking based on adaptive speckle decorrelation analysis of OCT signal

PubMed Central

Wang, Yuewen; Wang, Yahui; Akansu, Ali; Belfield, Kevin D.; Hubbi, Basil; Liu, Xuan

2015-01-01

Speckle decorrelation analysis of optical coherence tomography (OCT) signal has been used in motion tracking. In our previous study, we demonstrated that cross-correlation coefficient (XCC) between Ascans had an explicit functional dependency on the magnitude of lateral displacement (δx). In this study, we evaluated the sensitivity of speckle motion tracking using the derivative of function XCC(δx) on variable δx. We demonstrated the magnitude of the derivative can be maximized. In other words, the sensitivity of OCT speckle tracking can be optimized by using signals with appropriate amount of decorrelation for XCC calculation. Based on this finding, we developed an adaptive speckle decorrelation analysis strategy to achieve motion tracking with optimized sensitivity. Briefly, we used subsequently acquired Ascans and Ascans obtained with larger time intervals to obtain multiple values of XCC and chose the XCC value that maximized motion tracking sensitivity for displacement calculation. Instantaneous motion speed can be calculated by dividing the obtained displacement with time interval between Ascans involved in XCC calculation. We implemented the above-described algorithm in real-time using graphic processing unit (GPU) and demonstrated its effectiveness in reconstructing distortion-free OCT images using data obtained from a manually scanned OCT probe. The adaptive speckle tracking method was validated in manually scanned OCT imaging, on phantom as well as in vivo skin tissue. PMID:26600996

Binding Energies of Proton-Bound Dimers of Imidazole and n-Acetylalanine Methyl Ester Obtained by Blackbody Infrared Radiative Dissociation

PubMed Central

Jockusch, Rebecca A.; Williams*, Evan R.

2005-01-01

The dissociation kinetics of protonated n-acetyl-L-alanine methyl ester dimer (AcAlaMEd), imidazole dimer, and their cross dimer were measured using blackbody infrared radiative dissociation (BIRD). Master equation modeling of these data was used to extract threshold dissociation energies (Eo) for the dimers. Values of 1.18 ± 0.06, 1.11 ± 0.04, and 1.12 ± 0.08 eV were obtained for AcAlaMEd, imidazole dimer, and the cross dimer, respectively. Assuming that the reverse activation barrier for dissociation of the ion–molecule complex is negligible, the value of Eo can be compared to the dissociation enthalpy (ΔHd°) from HPMS data. The Eo values obtained for the imidazole dimer and the cross dimer are in agreement with HPMS values; the value for AcAlaMEd is somewhat lower. Radiative rate constants used in the master equation modeling were determined using transition dipole moments calculated at the semiempirical (AM1) level for all dimers and compared to ab initio (RHF/3-21G*) calculations where possible. To reproduce the experimentally measured dissociation rates using master equation modeling, it was necessary to multiply semiempirical transition dipole moments by a factor between 2 and 3. Values for transition dipole moments from the ab initio calculations could be used for two of the dimers but appear to be too low for AcAlaMEd. These results demonstrate that BIRD, in combination with master equation modeling, can be used to determine threshold dissociation energies for intermediate size ions that are in neither the truncated Boltzmann nor the rapid energy exchange limit. PMID:16604163

An automated method for mapping human tissue permittivities by MRI in hyperthermia treatment planning.

PubMed

Farace, P; Pontalti, R; Cristoforetti, L; Antolini, R; Scarpa, M

1997-11-01

This paper presents an automatic method to obtain tissue complex permittivity values to be used as input data in the computer modelling for hyperthermia treatment planning. Magnetic resonance (MR) images were acquired and the tissue water content was calculated from the signal intensity of the image pixels. The tissue water content was converted into complex permittivity values by monotonic functions based on mixture theory. To obtain a water content map by MR imaging a gradient-echo pulse sequence was used and an experimental procedure was set up to correct for relaxation and radiofrequency field inhomogeneity effects on signal intensity. Two approaches were followed to assign the permittivity values to fat-rich tissues: (i) fat-rich tissue localization by a segmentation procedure followed by assignment of tabulated permittivity values; (ii) water content evaluation by chemical shift imaging followed by permittivity calculation. Tests were performed on phantoms of known water content to establish the reliability of the proposed method. MRI data were acquired and processed pixel-by-pixel according to the outlined procedure. The signal intensity in the phantom images correlated well with water content. Experiments were performed on volunteers' healthy tissue. In particular two anatomical structures were chosen to calculate permittivity maps: the head and the thigh. The water content and electric permittivity values were obtained from the MRI data and compared to others in the literature. A good agreement was found for muscle, cerebrospinal fluid (CSF) and white and grey matter. The advantages of the reported method are discussed in the light of possible application in hyperthermia treatment planning.

Growth and interface properties of Au Schottky contact on ZnO grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Asghar, M.; Mahmood, K.; Malik, Faisal; Hasan, M. A.

2013-06-01

In this paper, we have discussed the growth of ZnO by molecular beam epitaxy (MBE) and interface properties of Au Schottky contacts on grown sample. After the verification of structure and surface properties by X-Ray Diffraction (XRD) and Scanning Electron Microscope (SEM), respectively, Au metal contact was fabricated by e-beam evaporation to study contact properties. The high value of ideality factor (2.15) and barrier height (0.61 eV) at room temperature obtained by current-voltage (I-V) characteristics suggested the presence of interface states between metal and semiconductor. To confirm this observation we carried out frequency dependent capacitance-voltage (C-V) and conductance-voltage (G-V) demonstrated that the capacitance of diode decreased with increasing frequency. The reason of this behavior is related with density of interface states, series resistance and image force lowering. The C-2-V plot drawn to calculate the carrier concentration and barrier height with values 1.4×1016 cm-3 and 0.92 eV respectively. Again, high value of barrier height obtained from C-V as compared to the value obtained from I-V measurements revealed the presence of interface states. The density of these interface states (Dit) was calculated by well known Hill-Coleman method. The calculated value of Dit at 1 MHz frequency was 2×1012 eV-1 cm-2. The plot between interface states and frequency was also drawn which demonstrated that density of interface states had inverse proportion with measuring frequency.

Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

NASA Astrophysics Data System (ADS)

Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

1992-08-01

The shear viscosity is calculated ab initio for the liquid and hypercritical state, i.e. a previously published potential for Ne 2, obtained from ab initio calculations including electron correlation, is used in classical equilibrium molecular dynamics simulations to obtain the shear viscosity from a Green-Kubo integral. The quality of the results is quite uniform over a large pressure range up to 1000 MPa and a wide temperature range from 26 to 600 K. In most cases the calculated shear viscosity deviates by less than 10% from the experimental value, in general the error being only a few percent.

A study of the microstructure and optical properties of thin lead-dielectric cermet films. Ph.D. Thesis - Va. Polytechnic Inst. and State Univ.

NASA Technical Reports Server (NTRS)

Owen, R. B.

1972-01-01

A transmission electron microscopy study involving direct and replicating techniques is directed to a definition of the microstructure of radio frequency-sputtered, thin lead-dielectric cermet films. Once defined, this microstructure is used to obtain theoretical film refractive indices. The Maxwell Garnett theory provides a basis for the theoretical results. Measurements of film transmission and reflectivity are used to obtain rough experimental values for film refractive indices by the Tekucheva method. More exact values are obtained via ellipsometry. The rough Tekucheva values are used to determine the range over which computer calculations interpreting the ellipsometric results must be made. This technique yields accurate values for the film refractive indices.

[Study on spectrum analysis of X-ray based on rotational mass effect in special relativity].

PubMed

Yu, Zhi-Qiang; Xie, Quan; Xiao, Qing-Quan

2010-04-01

Based on special relativity, the formation mechanism of characteristic X-ray has been studied, and the influence of rotational mass effect on X-ray spectrum has been given. A calculation formula of the X-ray wavelength based upon special relativity was derived. Error analysis was carried out systematically for the calculation values of characteristic wavelength, and the rules of relative error were obtained. It is shown that the values of the calculation are very close to the experimental values, and the effect of rotational mass effect on the characteristic wavelength becomes more evident as the atomic number increases. The result of the study has some reference meaning for the spectrum analysis of characteristic X-ray in application.

[Left ventricular volume determination by first-pass radionuclide angiocardiography using a semi-geometric count-based method].

PubMed

Kinoshita, S; Suzuki, T; Yamashita, S; Muramatsu, T; Ide, M; Dohi, Y; Nishimura, K; Miyamae, T; Yamamoto, I

1992-01-01

A new radionuclide technique for the calculation of left ventricular (LV) volume by the first-pass (FP) method was developed and examined. Using a semi-geometric count-based method, the LV volume can be measured by the following equation: CV = CM/(L/d). V = (CT/CV) x d3 = (CT/CM) x L x d2. (V = LV volume, CV = voxel count, CM = the maximum LV count, CT = the total LV count, L = LV depth where the maximum count was obtained, and d = pixel size.) This theorem was applied to FP LV images obtained in the 30-degree right anterior oblique position. Frame-mode acquisition was performed and the LV end-diastolic maximum count and total count were obtained. The maximum LV depth was obtained as the maximum width of the LV on the FP end-diastolic image, using the assumption that the LV cross-section is circular. These values were substituted in the above equation and the LV end-diastolic volume (FP-EDV) was calculated. A routine equilibrium (EQ) study was done, and the end-diastolic maximum count and total count were obtained. The LV maximum depth was measured on the FP end-diastolic frame, as the maximum length of the LV image. Using these values, the EQ-EDV was calculated and the FP-EDV was compared to the EQ-EDV. The correlation coefficient for these two values was r = 0.96 (n = 23, p less than 0.001), and the standard error of the estimated volume was 10 ml.(ABSTRACT TRUNCATED AT 250 WORDS)

Applicability of ASHRAE clear-sky model based on solar-radiation measurements in Saudi Arabia

NASA Astrophysics Data System (ADS)

Abouhashish, Mohamed

2017-06-01

The constants of the ASHRAE clear sky model predict high values of the hourly beam radiation and very low values of the hourly diffuse radiation when used for locations in Saudi Arabia. Eight measurement stations in different locations are used to obtain new clearness factors for the model. The procedure depends on the comparison of monthly direct normal radiation (DNI) and diffuse horizontal radiation (DHI) between the measurement and the calculated values. Two factors are obtained CNb, CNd for every month to adjust the calculated clear sky radiation in order to consider the effects of local weather conditions. A simple and practical simulation model for solar geometry is designed using Microsoft Visual Basic platform, the model simulates the solar angles and radiation components according to ASHRAE model. The comparison of the calculated data with the first year of measurements indicate that the attenuation of site clearness is variable across the locations and from month to month, showing the clearest skies in the north and northwestern parts of the Kingdom especially during summer months.

New Method of Calculating a Multiplication by using the Generalized Bernstein-Vazirani Algorithm

NASA Astrophysics Data System (ADS)

Nagata, Koji; Nakamura, Tadao; Geurdes, Han; Batle, Josep; Abdalla, Soliman; Farouk, Ahmed

2018-06-01

We present a new method of more speedily calculating a multiplication by using the generalized Bernstein-Vazirani algorithm and many parallel quantum systems. Given the set of real values a1,a2,a3,\\ldots ,aN and a function g:bf {R}→ {0,1}, we shall determine the following values g(a1),g(a2),g(a3),\\ldots , g(aN) simultaneously. The speed of determining the values is shown to outperform the classical case by a factor of N. Next, we consider it as a number in binary representation; M 1 = ( g( a 1), g( a 2), g( a 3),…, g( a N )). By using M parallel quantum systems, we have M numbers in binary representation, simultaneously. The speed of obtaining the M numbers is shown to outperform the classical case by a factor of M. Finally, we calculate the product; M1× M2× \\cdots × MM. The speed of obtaining the product is shown to outperform the classical case by a factor of N × M.

Origin of Lβ20 satellite in higher Z elements

NASA Astrophysics Data System (ADS)

Trivedi, Rajeev K.; Kendurkar, Renuka; Shrivastava, B. D.

2017-05-01

One of the satellite lines accompanied with the intense diagram line Lβ2 (L3-N5) on the higher energy side, is the satellite β20 in the elements from 71Lu to 84Po, 88Ra, 90Th and 92U. Shahlot and Soni have theoretically investigated this satellite and have found all the possible transitions using jj coupling scheme using Hartree-Fock-Slater formulae. A perusal of their results shows that in some cases the agreement between theoretical and experimental values is not so good. Hence, in the present investigation we have tried alternative calculations by using the tables of Parente et al. While these calculations are relativistic ab initio calculations, those of Shahlot and Soni are non-relativistic semi-empirical calculations. Considering the same grouping of transition schemes as assigned by Shahlot and Soni, calculations have been done by us using the tables of Parente et al, which gives the values of transition energies only for the 11 elements. The transition energies for intermediate elements have been calculated by us by linear interpolation method. Our calculations show better agreement with the experimental values than that obtained from the values of Shahlot and Soni. However, in some cases, our calculations also do not yield good results and this has been discussed.

Ab initio calculations of the lattice dynamics of silver halides

NASA Astrophysics Data System (ADS)

Gordienko, A. B.; Kravchenko, N. G.; Sedelnikov, A. N.

2010-12-01

Based on ab initio pseudopotential calculations, the results of investigations of the lattice dynamics of silver halides AgHal (Hal = Cl, Br, I) are presented. Equilibrium lattice parameters, phonon spectra, frequency densities and effective atomic-charge values are obtained for all types of crystals under study.

Use of computer code for dose distribution studies in A 60CO industrial irradiator

NASA Astrophysics Data System (ADS)

Piña-Villalpando, G.; Sloan, D. P.

1995-09-01

This paper presents a benchmark comparison between calculated and experimental absorbed dose values tor a typical product, in a 60Co industrial irradiator, located at ININ, México. The irradiator is a two levels, two layers system with overlapping product configuration with activity around 300kCi. Experimental values were obtanied from routine dosimetry, using red acrylic pellets. Typical product was Petri dishes packages, apparent density 0.13 g/cm3; that product was chosen because uniform size, large quantity and low density. Minimum dose was fixed in 15 kGy. Calculated values were obtained from QAD-CGGP code. This code uses a point kernel technique, build-up factors fitting was done by geometrical progression and combinatorial geometry is used for system description. Main modifications for the code were related with source sumilation, using punctual sources instead of pencils and an energy and anisotropic emission spectrums were included. Results were, for maximum dose, calculated value (18.2 kGy) was 8% higher than experimental average value (16.8 kGy); for minimum dose, calculated value (13.8 kGy) was 3% higher than experimental average value (14.3 kGy).

Single-pixel non-imaging object recognition by means of Fourier spectrum acquisition

NASA Astrophysics Data System (ADS)

Chen, Huichao; Shi, Jianhong; Liu, Xialin; Niu, Zhouzhou; Zeng, Guihua

2018-04-01

Single-pixel imaging has emerged over recent years as a novel imaging technique, which has significant application prospects. In this paper, we propose and experimentally demonstrate a scheme that can achieve single-pixel non-imaging object recognition by acquiring the Fourier spectrum. In an experiment, a four-step phase-shifting sinusoid illumination light is used to irradiate the object image, the value of the light intensity is measured with a single-pixel detection unit, and the Fourier coefficients of the object image are obtained by a differential measurement. The Fourier coefficients are first cast into binary numbers to obtain the hash value. We propose a new method of perceptual hashing algorithm, which is combined with a discrete Fourier transform to calculate the hash value. The hash distance is obtained by calculating the difference of the hash value between the object image and the contrast images. By setting an appropriate threshold, the object image can be quickly and accurately recognized. The proposed scheme realizes single-pixel non-imaging perceptual hashing object recognition by using fewer measurements. Our result might open a new path for realizing object recognition with non-imaging.

Nuclear magnetic moment of {sup 69}As from on-line {beta}-NMR on oriented nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Golovko, V.V.; Kraev, I.S.; Phalet, T.

2005-12-15

A precise value for the magnetic moment of the {sup 69}As 5/2{sup -} ground state has been obtained from nuclear magnetic resonance on oriented nuclei (NMR/ON) using the NICOLE {sup 3}He-{sup 4}He dilution refrigerator setup at ISOLDE/CERN. The NMR/ON signal was observed by monitoring the anisotropy of the {sup 69}As {beta} particles. The center frequency {nu}[B{sub ext}=0.0994(10)T]=169.98(9) MHz corresponds to {mu}[{sup 69}As]=+1.6229(16){mu}{sub N}. This result differs considerably from the {pi}f{sub 5/2} single-particle value obtained with g factors for a free proton but is in reasonable agreement with the value obtained with effective g factors and with values from a coremore » polarization calculation and from calculations in the framework of the interacting boson-fermion model. Assuming a single exponential spin-lattice relaxation behavior a relaxation time T{sub 1}{sup '}=10(25) s was observed for {sup 69}AsFe{sub -bar} at a temperature of about 20 mK in a magnetic field B=0.1 T.« less

Method for Determining Optimum Injector Inlet Geometry

NASA Technical Reports Server (NTRS)

Myers, W. Neill (Inventor); Trinh, Huu P. (Inventor)

2015-01-01

A method for determining the optimum inlet geometry of a liquid rocket engine swirl injector includes obtaining a throttleable level phase value, volume flow rate, chamber pressure, liquid propellant density, inlet injector pressure, desired target spray angle and desired target optimum delta pressure value between an inlet and a chamber for a plurality of engine stages. The method calculates the tangential inlet area for each throttleable stage. The method also uses correlation between the tangential inlet areas and delta pressure values to calculate the spring displacement and variable inlet geometry of a liquid rocket engine swirl injector.

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Clancy, Thomas C.; Hinkley, J. A.; Gates. T. S.

2008-01-01

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Precision gravity studies at Cerro Prieto: a progress report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grannell, R.B.; Kroll, R.C.; Wyman, R.M.

A third and fourth year of precision gravity data collection and reduction have now been completed at the Cerro Prieto geothermal field. In summary, 66 permanently monumented stations were occupied between December and April of 1979 to 1980 and 1980 to 1981 by a LaCoste and Romberg gravity meter (G300) at least twice, with a minimum of four replicate values obtained each time. Station 20 alternate, a stable base located on Cerro Prieto volcano, was used as the reference base for the third year and all the stations were tied to this base, using four to five hour loops. Themore » field data were reduced to observed gravity values by (1) multiplication with the appropriate calibration factor; (2) removal of calculated tidal effects; (3) calculation of average values at each station, and (4) linear removal of accumulated instrumental drift which remained after carrying out the first three reductions. Following the reduction of values and calculation of gravity differences between individual stations and the base stations, standard deviations were calculated for the averaged occupation values (two to three per station). In addition, pooled variance calculations were carried out to estimate precision for the surveys as a whole.« less

Instrument for the measurement and determination of chemical pulse column parameters

DOEpatents

Marchant, Norman J.; Morgan, John P.

1990-01-01

An instrument for monitoring and measuring pneumatic driving force pulse parameters applied to chemical separation pulse columns obtains real time pulse frequency and root mean square amplitude values, calculates column inch values and compares these values against preset limits to alert column operators to the variations of pulse column operational parameters beyond desired limits.

Sibutramine characterization and solubility, a theoretical study

NASA Astrophysics Data System (ADS)

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.

[The determination of the discrepancy between the mathematically ascertained and experimentally provable efficiency of UV facilities for water disinfection].

PubMed

Leuker, G; Hingst, V

1992-10-01

Using three UV-plants of different technical designs for water disinfection, we studied the conformity between experimental germ reduction using standard test organisms and calculated UV-doses under various water flow conditions. Taking into consideration the style of construction of the UV-plants, the irradiation area and the layer thickness were used as constant parameters for dose calculations. This was also employed for the irradiation intensity, since the experiments were performed for a relatively short period compared of the life span of the UV-irradiators. Both exposure time and water transmission were employed as variable parameters in the dose calculations and experimental procedures respectively. The calculated UV-dose and experimentally obtained germ reduction values were comparatively the same for two of the three UV-plants studied. However, no correlation was observed between the reduction of E. coli and the corresponding calculated UV-dose values. Therefore, the calculated UV-dose values for any given UV-plant should be considered to be relative and by no means absolute values. We are of the opinion that within a certain range of water flow rate and transmission, antimicrobial effectiveness of different UV-plants should be demonstrated independent of dose values, technical and other construction characteristics. The applicability of the UV-plants studied is discussed.

Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keserű, György M.; Vásárhelyi, Helga; Makara, Gergely

1994-09-01

The conformation of the new macrocyclic β-lactam ( 1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

Calculation of long range forces and their applications in determining gaseous properties

NASA Technical Reports Server (NTRS)

Singh, J. J.

1979-01-01

A discussion of various theoretical and experimental techniques for the calculation of long range interaction between two atomic systems at moderate separation is presented. Some applications of these techniques for obtaining gaseous properties are described. The forces between neutral molecules and metallic surfaces are also discussed and numerical values of heats of adsorption for a number of systems are calculated.

Polarographic determination of lead hydroxide formation constants at low ionic strength

USGS Publications Warehouse

Lind, Carol J.

1978-01-01

Values of formation constants for lead hydroxide at 25 ??C were calculated from normal pulse polarographic measurements of 10-6 M lead in 0.01 M sodium perchlorate. The low concentrations simulate those found in many freshwaters, permitting direct application of the values when considering distributions of lead species. The precise evaluation of species distribution in waters at other ionic strengths requires activity coefficient corrections. As opposed to much of the previously published work done at high ionic strength, the values reported here were obtained at low ionic strength, permitting use of smaller and better defined activity coefficient corrections. These values were further confirmed by differential-pulse polarography and differential-pulse anodic stripping voltammetry data. The logs of the values for ??1??? ??2???, and ??3??? were calculated to be 6.59, 10.80, and 13.63, respectively. When corrected to zero ionic strength these values were calculated to be 6.77, 11.07, and 13.89, respectively.

WETAIR: A computer code for calculating thermodynamic and transport properties of air-water mixtures

NASA Technical Reports Server (NTRS)

Fessler, T. E.

1979-01-01

A computer program subroutine, WETAIR, was developed to calculate the thermodynamic and transport properties of air water mixtures. It determines the thermodynamic state from assigned values of temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy. The WETAIR calculates the properties of dry air and water (steam) by interpolating to obtain values from property tables. Then it uses simple mixing laws to calculate the properties of air water mixtures. Properties of mixtures with water contents below 40 percent (by mass) can be calculated at temperatures from 273.2 to 1497 K and pressures to 450 MN/sq m. Dry air properties can be calculated at temperatures as low as 150 K. Water properties can be calculated at temperatures to 1747 K and pressures to 100 MN/sq m. The WETAIR is available in both SFTRAN and FORTRAN.

Dynamic response of sand particles impacted by a rigid spherical object

NASA Astrophysics Data System (ADS)

Youplao, P.; Takita, A.; Nasbey, H.; Yupapin, P. P.; Fujii, Y.

2018-06-01

A method for measuring the dynamic impact responses that acting on a spherical object while dropping and colliding with dried sand, such as the velocity, displacement, acceleration, and resultant force, is presented and discussed. In the experiment, a Michelson-type laser interferometer is employed to obtain the velocity of the spherical stainless steel object. Then the obtained time velocity profile is used to calculate the acceleration, the displacement, and the inertial force acting on the observed sand particles. Furthermore, a high-speed camera is employed to observe the behavior of the sand during the collision. From the experimental results with the sampling interval for frequencies calculation of 1 ms, the combined standard uncertainty in the instantaneous value of the impact force acts on the observed object is obtained and approximated to 0.49 N, which is related to a corresponding 4.07% of the maximum value at 12.05 N of the impact force.

Uranium oxide fuel cycle analysis in VVER-1000 with VISTA simulation code

NASA Astrophysics Data System (ADS)

Mirekhtiary, Seyedeh Fatemeh; Abbasi, Akbar

2018-02-01

The VVER-1000 Nuclear power plant generates about 20-25 tons of spent fuel per year. In this research, the fuel transmutation of Uranium Oxide (UOX) fuel was calculated by using of nuclear fuel cycle simulation system (VISTA) code. In this simulation, we evaluated the back end components fuel cycle. The back end component calculations are Spent Fuel (SF), Actinide Inventory (AI) and Fission Product (FP) radioisotopes. The SF, AI and FP values were obtained 23.792178 ton/y, 22.811139 ton/y, 0.981039 ton/y, respectively. The obtained value of spent fuel, major actinide, and minor actinide and fission products were 23.8 ton/year, 22.795 ton/year, 0.024 ton/year and 0.981 ton/year, respectively.

Acid-base properties of the N3 ruthenium(II) solar cell sensitizer: a combined experimental and computational analysis.

PubMed

Pizzoli, Giuliano; Lobello, Maria Grazia; Carlotti, Benedetta; Elisei, Fausto; Nazeeruddin, Mohammad K; Vitillaro, Giuseppe; De Angelis, Filippo

2012-10-14

We report a combined spectro-photometric and computational investigation of the acid-base equilibria of the N3 solar cell sensitizer [Ru(dcbpyH(2))(2)(NCS)(2)] (dcbpyH(2) = 4,4'-dicarboxyl-2,2' bipyridine) in aqueous/ethanol solutions. The absorption spectra of N3 recorded at various pH values were analyzed by Single Value Decomposition techniques, followed by Global Fitting procedures, allowing us to identify four separate acid-base equilibria and their corresponding ground state pK(a) values. DFT/TDDFT calculations were performed for the N3 dye in solution, investigating the possible relevant species obtained by sequential deprotonation of the four dye carboxylic groups. TDDFT excited state calculations provided UV-vis absorption spectra which nicely agree with the experimental spectral shapes at various pH values. The calculated pK(a) values are also in good agreement with experimental data, within <1 pK(a) unit. Based on the calculated energy differences a tentative assignment of the N3 deprotonation pathway is reported.

Following electron impact excitation of single (N, O, F, Ne, Na, Mg, Al, Si) atom L subshells ionization cross section calculations by using Lotz's equation

NASA Astrophysics Data System (ADS)

Aydinol, Mahmut

2017-02-01

L shell and L subshells ionization cross sections σL and σLi (i = 1, 2, 3) following electron impact on (N,O, F, Ne, Na, Mg, Al, Si) atoms calculated. By using Lotz' equation for nonrelativistic cases in Matlab σL and σLi cross section values obtained for ten electron impact(Eo) values in the range of ELi

Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase

NASA Astrophysics Data System (ADS)

Osina, E. L.; Kovtun, D. M.

2018-05-01

New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obtained values are entered in the database of the IVTANTERMO software complex. Equations approximating the temperature dependence of the reduced Gibbs energy in the T = 298.15-6000 K range of temperatures are presented.

Spectroscopic study of the star Canum Venat (G0)

NASA Astrophysics Data System (ADS)

Mentese, H. H.

In this work the effective temperature and surface gravity of the star BetaCVn were determined by means of the theoretical profiles calculated by De Jager and Neven (1967-1968). The best agreement was obtained for T(eff) = 5940 K and log g = 4. The values of the excitation temperatures for Ti, Cr, Mn, and Fe were calculated and found to be very close to each other. The abundances of the elements were obtained by the growth curve method and found to be normal.

Determination of the Optimal Fourier Number on the Dynamic Thermal Transmission

NASA Astrophysics Data System (ADS)

Bruzgevičius, P.; Burlingis, A.; Norvaišienė, R.

2016-12-01

This article represents the result of experimental research on transient heat transfer in a multilayered (heterogeneous) wall. Our non-steady thermal transmission simulation is based on a finite-difference calculation method. The value of a Fourier number shows the similarity of thermal variation in conditional layers of an enclosure. Most scientists recommend using no more than a value of 0.5 for the Fourier number when performing calculations on dynamic (transient) heat transfer. The value of the Fourier number is determined in order to acquire reliable calculation results with optimal accuracy. To compare the results of simulation with experimental research, a transient heat transfer calculation spreadsheet was created. Our research has shown that a Fourier number of around 0.5 or even 0.32 is not sufficient ({≈ }17 % of oscillation amplitude) for calculations of transient heat transfer in a multilayered wall. The least distorted calculation results were obtained when the multilayered enclosure was divided into conditional layers with almost equal Fourier number values and when the value of the Fourier number was around 1/6, i.e., approximately 0.17. Statistical deviation analysis using the Statistical Analysis System was applied to assess the accuracy of the spreadsheet calculation and was developed on the basis of our established methodology. The mean and median absolute error as well as their confidence intervals has been estimated by the two methods with optimal accuracy ({F}_{oMDF}= 0.177 and F_{oEPS}= 0.1633 values).

Stochastic optimal operation of reservoirs based on copula functions

NASA Astrophysics Data System (ADS)

Lei, Xiao-hui; Tan, Qiao-feng; Wang, Xu; Wang, Hao; Wen, Xin; Wang, Chao; Zhang, Jing-wen

2018-02-01

Stochastic dynamic programming (SDP) has been widely used to derive operating policies for reservoirs considering streamflow uncertainties. In SDP, there is a need to calculate the transition probability matrix more accurately and efficiently in order to improve the economic benefit of reservoir operation. In this study, we proposed a stochastic optimization model for hydropower generation reservoirs, in which 1) the transition probability matrix was calculated based on copula functions; and 2) the value function of the last period was calculated by stepwise iteration. Firstly, the marginal distribution of stochastic inflow in each period was built and the joint distributions of adjacent periods were obtained using the three members of the Archimedean copulas, based on which the conditional probability formula was derived. Then, the value in the last period was calculated by a simple recursive equation with the proposed stepwise iteration method and the value function was fitted with a linear regression model. These improvements were incorporated into the classic SDP and applied to the case study in Ertan reservoir, China. The results show that the transition probability matrix can be more easily and accurately obtained by the proposed copula function based method than conventional methods based on the observed or synthetic streamflow series, and the reservoir operation benefit can also be increased.

In vivo proton dosimetry using a MOSFET detector in an anthropomorphic phantom with tissue inhomogeneity.

PubMed

Kohno, Ryosuke; Hotta, Kenji; Matsubara, Kana; Nishioka, Shie; Matsuura, Taeko; Kawashima, Mitsuhiko

2012-03-08

When in vivo proton dosimetry is performed with a metal-oxide semiconductor field-effect transistor (MOSFET) detector, the response of the detector depends strongly on the linear energy transfer. The present study reports a practical method to correct the MOSFET response for linear energy transfer dependence by using a simplified Monte Carlo dose calculation method (SMC). A depth-output curve for a mono-energetic proton beam in polyethylene was measured with the MOSFET detector. This curve was used to calculate MOSFET output distributions with the SMC (SMC(MOSFET)). The SMC(MOSFET) output value at an arbitrary point was compared with the value obtained by the conventional SMC(PPIC), which calculates proton dose distributions by using the depth-dose curve determined by a parallel-plate ionization chamber (PPIC). The ratio of the two values was used to calculate the correction factor of the MOSFET response at an arbitrary point. The dose obtained by the MOSFET detector was determined from the product of the correction factor and the MOSFET raw dose. When in vivo proton dosimetry was performed with the MOSFET detector in an anthropomorphic phantom, the corrected MOSFET doses agreed with the SMC(PPIC) results within the measurement error. To our knowledge, this is the first report of successful in vivo proton dosimetry with a MOSFET detector.

In vivo validation of the adequacy calculator for continuous renal replacement therapies

PubMed Central

Ricci, Zaccaria; Salvatori, Gabriella; Bonello, Monica; Pisitkun, Tirak; Bolgan, Irene; D'Amico, Giuseppe; Dan, Maurizio; Piccinni, Pasquale; Ronco, Claudio

2005-01-01

Introduction The study was conducted to validate in vivo the Adequacy Calculator, a Microsoft Excel-based program, designed to assess the prescription and delivery of renal replacement therapy in the critical care setting. Methods The design was a prospective cohort study, set in two intensive care units of teaching hospitals. The participants were 30 consecutive critically ill patients with acute renal failure treated with 106 continuous renal replacement therapies (CRRT). Urea clearance computation was performed with the Adequacy Calculator (KCALC). Simultaneous blood and effluent urea samples were collected to measure the effectively delivered urea clearance (KDEL) at the beginning of each treatment and, during 73 treatments, between the 18th and 24th treatment hour. The correlation between 179 computed and 179 measured clearances was assessed. Fractional clearances for urea were calculated as spKt/V (where sp represents single pool, K is clearance, t is time, and V is urea volume of distribution) obtained from software prescription and compared with the delivered spKt/V obtained from empirical data. Results We found that the value of clearance predicted by the calculator was strongly correlated with the value obtained from computation on blood and dialysate determination (r = 0.97) during the first 24 treatment hours, regardless of the renal replacement modality used. The delivered spKt/V (1.25) was less than prescribed (1.4) from the Adequacy Calculator by 10.7%, owing to therapy downtime. Conclusion The Adequacy Calculator is a simple tool for prescribing CRRT and for predicting the delivered dose. The calculator might be a helpful tool for standardizing therapy and for comparing disparate treatments, making it possible to perform large multi-centre studies on CRRT. PMID:15987400

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

[Gas Concentration Measurement Based on the Integral Value of Absorptance Spectrum].

PubMed

Liu, Hui-jun; Tao, Shao-hua; Yang, Bing-chu; Deng, Hong-gui

2015-12-01

The absorptance spectrum of a gas is the basis for the qualitative and quantitative analysis of the gas by the law of the Lambert-Beer. The integral value of the absorptance spectrum is an important parameter to describe the characteristics of the gas absorption. Based on the measured absorptance spectrum of a gas, we collected the required data from the database of HIT-RAN, and chose one of the spectral lines and calculated the integral value of the absorptance spectrum in the frequency domain, and then substituted the integral value into Lambert-Beer's law to obtain the concentration of the detected gas. By calculating the integral value of the absorptance spectrum we can avoid the more complicated calculation of the spectral line function and a series of standard gases for calibration, so the gas concentration measurement will be simpler and faster. We studied the changing trends of the integral values of the absorptance spectrums versus temperature. Since temperature variation would cause the corresponding variation in pressure, we studied the changing trends of the integral values of the absorptance spectrums versus both the pressure not changed with temperature and changed with the temperature variation. Based on the two cases, we found that the integral values of the absorptance spectrums both would firstly increase, then decrease, and finally stabilize with temperature increasing, but the ranges of specific changing trend were different in the two cases. In the experiments, we found that the relative errors of the integrated values of the absorptance spectrum were much higher than 1% and still increased with temperature when we only considered the change of temperature and completely ignored the pressure affected by the temperature variation, and the relative errors of the integrated values of the absorptance spectrum were almost constant at about only 1% when we considered that the pressure were affected by the temperature variation. As the integral value of the absorptance spectrum varied with temperature and the calculating error for the integral value fluctuates with ranges of temperature, in the gas measurement when we usd integral values of the absoptance spectrum, we should select a suitable temperature variation and obtain a more accurate measurement result.

Projection-operator calculations of the lowest e(-)-He resonance

NASA Technical Reports Server (NTRS)

Berk, A.; Bhatia, A. K.; Junker, B. R.; Temkin, A.

1986-01-01

The 1s (2s)2:2S Schulz resonance of He(-) is investigated theoretically, applying the full projection-operator formalism developed by Temkin and Bhatia (1985) in a Rayleigh-Ritz variational calculation. The technique is described in detail, and results for five different approximations of the He target state are presented in a table. Good convergence is obtained, but it is found that even the best calculated value of the resonance is about 130 meV higher than the experimentally measured value of 19.367 + or - 0.007 eV (Brunt et al., 1977), a discrepancy attributed to the contribution of the shift in the Feshbach formalism.

The effective molarity (EM)--a computational approach.

PubMed

Karaman, Rafik

2010-08-01

The effective molarity (EM) for 12 intramolecular S(N)2 processes involving the formation of substituted aziridines and substituted epoxides were computed using ab initio and DFT calculation methods. Strong correlation was found between the calculated effective molarity and the experimentally determined values. This result could open a door for obtaining EM values for intramolecular processes that are difficult to be experimentally provided. Furthermore, the calculation results reveal that the driving forces for ring-closing reactions in the two different systems are proximity orientation of the nucleophile to the electrophile and the ground strain energies of the products and the reactants. Copyright 2010 Elsevier Inc. All rights reserved.

Calculation of the acid-base equilibrium constants at the alumina/electrolyte interface from the ph dependence of the adsorption of singly charged ions (Na+, Cl-)

NASA Astrophysics Data System (ADS)

Gololobova, E. G.; Gorichev, I. G.; Lainer, Yu. A.; Skvortsova, I. V.

2011-05-01

A procedure was proposed for the calculation of the acid-base equilibrium constants at an alumina/electrolyte interface from experimental data on the adsorption of singly charged ions (Na+, Cl-) at various pH values. The calculated constants (p K {1/0}= 4.1, p K {2/0}= 11.9, p K {3/0}= 8.3, and p K {4/0}= 7.7) are shown to agree with the values obtained from an experimental pH dependence of the electrokinetic potential and the results of potentiometric titration of Al2O3 suspensions.

Temperature dependence of the pressure broadening of spectral lines

NASA Astrophysics Data System (ADS)

Roston, G. D.; Helmi, M. S.

2012-12-01

The aim of this work is to obtain a formula relating the pressure broadening coefficient of the spectral line β with the temperature T, when the difference potential ΔV(R) between the upper and lower states of the emitting atom is represented by (Lennard - Jones) potential, The obtained formula is a power index law of β on T. This formula is applied for calculating β for different interactions of Ar, Ne, TI, Hg, Cd and Zn with the inert gases (Xe, Kr, Ar, Ne and He) at different temperatures. The results of these calculations are in good agreement with the corresponding values obtained before numerically. The obtained formula is considered very important in astrophysical problems.

Prediction of friction pressure drop for low pressure two-phase flows on the basis of approximate analytical models

NASA Astrophysics Data System (ADS)

Zubov, N. O.; Kaban'kov, O. N.; Yagov, V. V.; Sukomel, L. A.

2017-12-01

Wide use of natural circulation loops operating at low redused pressures generates the real need to develop reliable methods for predicting flow regimes and friction pressure drop for two-phase flows in this region of parameters. Although water-air flows at close-to-atmospheric pressures are the most widely studied subject in the field of two-phase hydrodynamics, the problem of reliably calculating friction pressure drop can hardly be regarded to have been fully solved. The specific volumes of liquid differ very much from those of steam (gas) under such conditions, due to which even a small change in flow quality may cause the flow pattern to alter very significantly. Frequently made attempts to use some or another universal approach to calculating friction pressure drop in a wide range of steam quality values do not seem to be justified and yield predicted values that are poorly consistent with experimentally measured data. The article analyzes the existing methods used to calculate friction pressure drop for two-phase flows at low pressures by comparing their results with the experimentally obtained data. The advisability of elaborating calculation procedures for determining the friction pressure drop and void fraction for two-phase flows taking their pattern (flow regime) into account is demonstrated. It is shown that, for flows characterized by low reduced pressures, satisfactory results are obtained from using a homogeneous model for quasi-homogeneous flows, whereas satisfactory results are obtained from using an annular flow model for flows characterized by high values of void fraction. Recommendations for making a shift from one model to another in carrying out engineering calculations are formulated and tested. By using the modified annular flow model, it is possible to obtain reliable predictions for not only the pressure gradient but also for the liquid film thickness; the consideration of droplet entrainment and deposition phenomena allows reasonable corrections to be introduced into calculations. To the best of the authors' knowledge, it is for the first time that the entrainment of droplets from the film surface is taken into consideration in the dispersed-annular flow model.

Einstein coefficients and oscillator strengths for low lying state of CO molecules

NASA Astrophysics Data System (ADS)

Swer, S.; Syiemiong, A.; Ram, M.; Jha, A. K.; Saxena, A.

2018-04-01

Einstein Coefficients and Oscillator Strengths for different state of CO molecule have been calculated using LEROY'S LEVEL program and MOLCAS ab initio code. Using the wave function derived from Morse potential and transition dipole moment obtained from ab initio calculation, The potential energy functions were computed for these states using the spectroscopic constants. The Morse potential of these states and electronic transition dipole moment of the transition calculated in a recent ab initio study have been used in LEVEL program to produce transition dipole matrix element for a large number of bands. Einstein Coefficients have also been used to compute the radiative lifetimes of several vibrational levels and the calculated values are compared with other theoretical results and experimental values.

WASP (Write a Scientific Paper) using Excel - 11: Test characteristics.

PubMed

Grech, Victor

2018-07-01

The calculation of various test characteristics may be required as part of a data analysis exercise. This paper explains how to set up these calculations in Microsoft Excel in order to obtain sensitivity, specificity, positive and negative predictive values, diagnostic accuracy and prevalence. Copyright © 2018 Elsevier B.V. All rights reserved.

Ab initio calculation of infrared intensities for hydrogen peroxide

NASA Technical Reports Server (NTRS)

Rogers, J. D.; Hillman, J. J.

1982-01-01

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Ab initio calculation of infrared intensities for hydrogen peroxide

NASA Astrophysics Data System (ADS)

Rogers, J. D.; Hillman, J. J.

1982-04-01

Results of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.

Theoretical calculation of the melting curve of Cu-Zr binary alloys

DOE PAGES

Gunawardana, K. G.S.H.; Wilson, S. R.; Mendelev, M. I.; ...

2014-11-14

Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu 51Zr 14(β), CuZr(B 2), CuZr 2(C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition andmore » temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.« less

Nuclear half-lives for {alpha}-radioactivity of elements with 100 {<=} Z {<=} 130

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chowdhury, P. Roy; Samanta, C.; Physics Department, Gottwald Science Center, University of Richmond, Richmond, VA 23173

2008-11-15

Theoretical estimates for the half-lives of about 1700 isotopes of heavy elements with 100 {<=} Z {<=} 130 are tabulated using theoretical Q-values. The quantum mechanical tunneling probabilities are calculated within a WKB framework using microscopic nuclear potentials. The microscopic nucleus-nucleus potentials are obtained by folding the densities of interacting nuclei with a density-dependent M3Y effective nucleon-nucleon interaction. The {alpha}-decay half-lives calculated in this formalism using the experimental Q-values were found to be in good agreement over a wide range of experimental data spanning about 20 orders of magnitude. The theoretical Q-values used for the present calculations are extracted frommore » three different mass estimates viz. Myers-Swiatecki, Muntian-Hofmann-Patyk-Sobiczewski, and Koura-Tachibana-Uno-Yamada.« less

Convenient models of the atmosphere: optics and solar radiation

NASA Astrophysics Data System (ADS)

Alexander, Ginsburg; Victor, Frolkis; Irina, Melnikova; Sergey, Novikov; Dmitriy, Samulenkov; Maxim, Sapunov

2017-11-01

Simple optical models of clear and cloudy atmosphere are proposed. Four versions of atmospheric aerosols content are considered: a complete lack of aerosols in the atmosphere, low background concentration (500 cm-3), high concentrations (2000 cm-3) and very high content of particles (5000 cm-3). In a cloud scenario, the model of external mixture is assumed. The values of optical thickness and single scattering albedo for 13 wavelengths are calculated in the short wavelength range of 0.28-0.90 µm, with regard to the molecular absorption bands, that is simulated with triangle function. A comparison of the proposed optical parameters with results of various measurements and retrieval (lidar measurement, sampling, processing radiation measurements) is presented. For a cloudy atmosphere models of single-layer and two-layer atmosphere are proposed. It is found that cloud optical parameters with assuming the "external mixture" agrees with retrieved values from airborne observations. The results of calculating hemispherical fluxes of the reflected and transmitted solar radiation and the radiative divergence are obtained with the Delta-Eddington approach. The calculation is done for surface albedo values of 0, 0.5, 0.9 and for spectral values of the sandy surface. Four values of solar zenith angle: 0°, 30°, 40° and 60° are taken. The obtained values are compared with data of radiative airborne observations. Estimating the local instantaneous radiative forcing of atmospheric aerosols and clouds for considered models is presented together with the heating rate.

Calculation of Coincidence Summing Correction Factors for an HPGe detector using GEANT4.

PubMed

Giubrone, G; Ortiz, J; Gallardo, S; Martorell, S; Bas, M C

2016-07-01

The aim of this paper was to calculate the True Coincidence Summing Correction Factors (TSCFs) for an HPGe coaxial detector in order to correct the summing effect as a result of the presence of (88)Y and (60)Co in a multigamma source used to obtain a calibration efficiency curve. Results were obtained for three volumetric sources using the Monte Carlo toolkit, GEANT4. The first part of this paper deals with modeling the detector in order to obtain a simulated full energy peak efficiency curve. A quantitative comparison between the measured and simulated values was made across the entire energy range under study. The True Summing Correction Factors were calculated for (88)Y and (60)Co using the full peak efficiencies obtained with GEANT4. This methodology was subsequently applied to (134)Cs, and presented a complex decay scheme. Copyright © 2016 Elsevier Ltd. All rights reserved.

A comparison of quality of present-day heat flow obtained from BHTs, Horner Plots of Malay Basin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Waples, D.W.; Mahadir, R.

1994-07-01

Reconciling temperature data obtained from measurement of single BHT, multiple BHT at a single depth, RFTs, and DSTs, is very difficult. Quality of data varied widely, however DST data were assumed to be most reliable. Data from 87 wells was used in this study, but only 47 wells have DST data. BASINMOD program was used to calculate the present-day heat flow, using measured thermal conductivity and calibrated against the DST data. The heat flows obtained from the DST data were assumed to be correct and representative throughout the basin. Then, heat flows using (1) uncorrected RFT data, (2) multiple BHTmore » data corrected by the Horner plot method, and (3) single BHT values corrected upward by a standard 10% were calculated. All of these three heat-flow populations had identically standard deviations to that for the DST data, but with significantly lower mean values. Correction factors were calculated to give each of the three erroneous populations the same mean value as the DST population. Heat flows calculated from RFT data had to be corrected upward by a factor of 1.12 to be equivalent to DST data; Horner plot data corrected by a factor of 1.18, and single BHT data by a factor of 1.2. These results suggest that present-day subsurface temperatures using RFT, Horner plot, and BHT data are considerably lower than they should be. The authors suspect qualitatively similar results would be found in other areas. Hence, they recommend significant corrections be routinely made until local calibration factors are established.« less

Natal dispersal and genetic structure in a population of the European wild rabbit (Oryctolagus cuniculus).

PubMed

Webb, N J; Ibrahim, K M; Bell, D J; Hewitt, G M

1995-04-01

A combination of behavioural observation, DNA fingerprinting, and allozyme analysis were used to examine natal dispersal in a wild rabbit population. Rabbits lived in territorial, warren based social groups. Over a 6-year period, significantly more male than female rabbits moved to a new social group before the start of their first breeding season. This pattern of female philopatry and male dispersal was reflected in the genetic structure of the population. DNA fingerprint band-sharing coefficients were significantly higher for females within the same group than for females between groups, while this was not the case for males. Wright's inbreeding coefficients were calculated from fingerprint band-sharing values and compared to those obtained from allozyme data. There was little correlation between the relative magnitudes of the F-statistics calculated using the two techniques for comparisons between different social groups. In contrast, two alternative methods for calculating FST from DNA fingerprints gave reasonably concordant values although those based on band-sharing were consistently lower than those calculated by an 'allele' frequency approach. A negative FIS value was obtained from allozyme data. Such excess heterozygosity within social groups is expected even under random mating given the social structure and sex-biased dispersal but it is argued that the possibility of behavioural avoidance of inbreeding should not be discounted in this species. Estimates of genetic differentiation obtained from allozyme and DNA fingerprint data agreed closely with reported estimates for the yellow-bellied marmot, a species with a very similar social structure to the European rabbit.

Significance of third-order elasticity for determination of the pressure coefficient of the light emission in strained quantum wells

NASA Astrophysics Data System (ADS)

Łepkowski, S. P.

2008-10-01

We investigate the contribution arising from third-order elasticity to the pressure coefficient of the light emission (dEE/dP) in strained zinc-blende InGaAs/GaAs and InGaN/GaN quantum wells (QWs) grown in a (001) direction. In the framework of the third-order elasticity theory, we develop a model of pressure tuning of strains in these structures, which is then used to determine the coefficient dEE/dP . In the calculations of dEE/dP , we use a consistent set of the second- and third-order elastic constants which has been obtained from ab initio calculations. Our results indicate that the usage of third-order elasticity leads to significant reduction in dEE/dP in strained (001)-oriented InGaAs/GaAs and InGaN/GaN QWs, in comparison to the values of dEE/dP obtained by using the linear theory of elasticity. In the case of InGaAs/GaAs QWs, the values of dEE/dP calculated using third-order elasticity are in reasonable agreement with experimental data. For InGaN/GaN QWs, better agreement between theoretical and experimental values of dEE/dP is obtained when instead of third-order elasticity, pressure dependence of the second-order elastic constants is taken into account.

[Quality indicators in the storage and dispensing process in a Hospital Pharmacy].

PubMed

Rabuñal-Álvarez, M T; Calvin-Lamas, M; Feal-Cortizas, B; Martínez-López, L M; Pedreira-Vázquez, I; Martín-Herranz, M I

2014-01-01

To establish indicators for the evaluation of the quality of the storage and dispensing processes related to semiautomatic vertical (SAVCS) and horizontal (SAHCS) carousel systems. Descriptive observational study conducted between January-December 2012. Definition of quality indicators, a target value is established and an obtained value is calculated for 2012. Five quality indicators in the process of storage and dispensing of drugs were defined and calculated: indicator 1, error filling unidose trolleys: target (<1.67%), obtained (1.03%); indicator 2, filling accuracy unidose trolleys by using an SAVCS: target (<15%), obtained (11.5%); indicator 3, reliability of drug inventory in the process of drug entries using an SAHCS: target (<15%), obtained (6.53%); indicator 4, reliability of drug inventory in the picking process of orders replacement stock of clinical units using an SAHCS: target (<10%), obtained (1.97%); indicator 5, accuracy of the picking process of drug orders using an SAHCS: target (<10%), obtained (10.41%). Establishing indicators has allowed the quality in terms of safety, precision and reliability of semiautomatic systems for storage and dispensing drugs to be assessed. Copyright © 2014 SECA. Published by Elsevier Espana. All rights reserved.

New approach for correction of error associated with keratometric estimation of corneal power in keratoconus.

PubMed

Camps, Vicente J; Piñero, David P; Caravaca-Arens, Esteban; de Fez, Dolores; Pérez-Cambrodí, Rafael J; Artola, Alberto

2014-09-01

The aim of this study was to obtain the exact value of the keratometric index (nkexact) and to clinically validate a variable keratometric index (nkadj) that minimizes this error. The nkexact value was determined by obtaining differences (ΔPc) between keratometric corneal power (Pk) and Gaussian corneal power ((Equation is included in full-text article.)) equal to 0. The nkexact was defined as the value associated with an equivalent difference in the magnitude of ΔPc for extreme values of posterior corneal radius (r2c) for each anterior corneal radius value (r1c). This nkadj was considered for the calculation of the adjusted corneal power (Pkadj). Values of r1c ∈ (4.2, 8.5) mm and r2c ∈ (3.1, 8.2) mm were considered. Differences of True Net Power with (Equation is included in full-text article.), Pkadj, and Pk(1.3375) were calculated in a clinical sample of 44 eyes with keratoconus. nkexact ranged from 1.3153 to 1.3396 and nkadj from 1.3190 to 1.3339 depending on the eye model analyzed. All the nkadj values adjusted perfectly to 8 linear algorithms. Differences between Pkadj and (Equation is included in full-text article.)did not exceed ±0.7 D (Diopter). Clinically, nk = 1.3375 was not valid in any case. Pkadj and True Net Power and Pk(1.3375) and Pkadj were statistically different (P < 0.01), whereas no differences were found between (Equation is included in full-text article.)and Pkadj (P > 0.01). The use of a single value of nk for the calculation of the total corneal power in keratoconus has been shown to be imprecise, leading to inaccuracies in the detection and classification of this corneal condition. Furthermore, our study shows the relevance of corneal thickness in corneal power calculations in keratoconus.

Solubility of NaCl in aqueous electrolyte solutions from 10 to 100°C

USGS Publications Warehouse

Clynne, M.A.; Potter, R.W.; Haas, J.L.

1981-01-01

The solubilities of NaCl in aqueous KCl, MgCl2, CaCl2, and mixed CaCl2-KCl solutions have been determined from 10 to 100??C. The data were fit to an equation, and the equation was used to calculate values of the change in solubility of NaCl, ???[NaCl]/???T. These values are required for calculations of the rate of migration of fluids in a thermal gradient in rock salt. The data obtained here indicate that the values of ???[NaCl]/???T are 36-73% greater for solutions containing divalent ions than for the NaCl-H2O system.

Zeeman interaction in the Δ31 state of HfF+ to search for the electron electric dipole moment

NASA Astrophysics Data System (ADS)

Petrov, A. N.; Skripnikov, L. V.; Titov, A. V.

2017-08-01

A theoretical study devoted to suppression of magnetic systematic effects in HfF+ cation for an experiment to search for the electron electric dipole moment is reported. The g factors for J =1 , F =3 /2 , | MF|=3 /2 hyperfine levels of the Δ31 state are calculated as functions of the external electric field. The minimal value for the difference between the g factors of Ω -doublet levels, Δ g =3 ×10-6 , is attained at the electric field 7 V/cm. The body-fixed g factor, G∥, was obtained both within the ab initio electronic structure calculations and with our fit of the experimental data [H. Loh, K. C. Cossel, M. C. Grau, K.-K. Ni, E. R. Meyer, J. L. Bohn, J. Ye, and E. A. Cornell, Science 342, 1220 (2013), 10.1126/science.1243683]. For the electronic structure calculations we used a combined scheme to perform correlation calculations of HfF+, which includes both the direct four-component all-electron and generalized relativistic effective core potential approaches. The electron correlation effects were treated using the coupled cluster methods. The calculated value G∥=0.0115 agrees very well with the G∥=0.0118 obtained with our fitting procedure. The calculated ab initio value D∥=-1.53 a.u. for the molecule-frame dipole moment (with the origin in the center of mass) is in agreement with the experimental datum D∥=-1.54 (1 ) a.u. [H. Loh, Ph.D. thesis, Massachusetts Institute of Technology, 2006.].

Fetal nasal bone hypoplasia in the second trimester: Comparison of diagnostic methods for predicting trisomy 21 (Down syndrome).

PubMed

Has, Recep; Akel, Esra Gilbaz; Kalelioglu, Ibrahim H; Dural, Ozlem; Yasa, Cenk; Esmer, Aytül Corbacioglu; Yuksel, Atıl; Yildirim, Alkan; Ibrahimoglu, Lemi; Ermis, Hayri

2016-02-01

The aim of this prospective observational study was to identify the best method for use in diagnosing fetal nasal bone (NB) hypoplasia in the second trimester as a means of predicting trisomy 21 (Down syndrome). The NB length (NBL), NBL percentiles, and NBL multiple-of-median (MoM) values and the biparietal diameter-to-NBL ratios were calculated and compared in an attempt to identify the best predictive method and most appropriate cutoff value. Predictive values for several cutoff points were calculated. Receiver operating characteristic curves at a fixed 5% false-positive rate were used to compare the four methods. NBL measurements were obtained from 2,211 (95.6%) of a total of 2,314 fetuses. Data from 1,689 of those 2,211 fetuses were used to obtain reference ranges, derive a linear regression equation, and calculate NBL percentiles and MoM values. Using a fixed 5% false-positive rate, we found 25.5% sensitivity for NBL (95% confidence interval [CI], 15-39.1) and 23.5% sensitivity for NBL percentiles (95% CI, 13.4-37), NBL MoM values (95% CI, 13.4-37), and biparietal diameter-to-NBL ratios (95% CI, 13.4-37). Our study demonstrated that all four methods can be used in the second trimester for diagnosing fetal NB hypoplasia as a means of predicting trisomy 21 because their predictive values are similar at a fixed 5% false-positive rate. For simplicity of use, we recommend using 3 mm as the NBL cutoff value. © 2015 Wiley Periodicals, Inc.

SU-E-T-02: 90Y Microspheres Dosimetry Calculation with Voxel-S-Value Method: A Simple Use in the Clinic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maneru, F; Gracia, M; Gallardo, N

2015-06-15

Purpose: To present a simple and feasible method of voxel-S-value (VSV) dosimetry calculation for daily clinical use in radioembolization (RE) with {sup 90}Y microspheres. Dose distributions are obtained and visualized over CT images. Methods: Spatial dose distributions and dose in liver and tumor are calculated for RE patients treated with Sirtex Medical miscrospheres at our center. Data obtained from the previous simulation of treatment were the basis for calculations: Tc-99m maggregated albumin SPECT-CT study in a gammacamera (Infinia, General Electric Healthcare.). Attenuation correction and ordered-subsets expectation maximization (OSEM) algorithm were applied.For VSV calculations, both SPECT and CT were exported frommore » the gammacamera workstation and registered with the radiotherapy treatment planning system (Eclipse, Varian Medical systems). Convolution of activity matrix and local dose deposition kernel (S values) was implemented with an in-house developed software based on Python code. The kernel was downloaded from www.medphys.it. Final dose distribution was evaluated with the free software Dicompyler. Results: Liver mean dose is consistent with Partition method calculations (accepted as a good standard). Tumor dose has not been evaluated due to the high dependence on its contouring. Small lesion size, hot spots in health tissue and blurred limits can affect a lot the dose distribution in tumors. Extra work includes: export and import of images and other dicom files, create and calculate a dummy plan of external radiotherapy, convolution calculation and evaluation of the dose distribution with dicompyler. Total time spent is less than 2 hours. Conclusion: VSV calculations do not require any extra appointment or any uncomfortable process for patient. The total process is short enough to carry it out the same day of simulation and to contribute to prescription decisions prior to treatment. Three-dimensional dose knowledge provides much more information than other methods of dose calculation usually applied in the clinic.« less

QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations.

PubMed

Dyekjaer, Jane Dannow; Jónsdóttir, Svava Osk

2004-01-22

Quantitative Structure-Property Relationships (QSPR) have been developed for a series of monosaccharides, including the physical properties of partial molar heat capacity, heat of solution, melting point, heat of fusion, glass-transition temperature, and solid state density. The models were based on molecular descriptors obtained from molecular mechanics and quantum chemical calculations, combined with other types of descriptors. Saccharides exhibit a large degree of conformational flexibility, therefore a methodology for selecting the energetically most favorable conformers has been developed, and was used for the development of the QSPR models. In most cases good correlations were obtained for monosaccharides. For five of the properties predictions were made for disaccharides, and the predicted values for the partial molar heat capacities were in excellent agreement with experimental values.

The importance of the external potential on group electronegativity.

PubMed

Leyssens, Tom; Geerlings, Paul; Peeters, Daniel

2005-11-03

The electronegativity of groups placed in a molecular environment is obtained using CCSD calculations of the electron affinity and ionization energy. A point charge model is used as an approximation of the molecular environment. The electronegativity values obtained in the presence of a point charge model are compared to the isolated group property to estimate the importance of the external potential on the group's electronegativity. The validity of the "group in molecule" electronegativities is verified by comparing EEM (electronegativity equalization method) charge transfer values to the explicitly calculated natural population analysis (NPA) ones, as well as by comparing the variation in electronegativity between the isolated functional group and the functional group in the presence of a modeled environment with the variation based on a perturbation expansion of the chemical potential.

Novel mathematical algorithm for pupillometric data analysis.

PubMed

Canver, Matthew C; Canver, Adam C; Revere, Karen E; Amado, Defne; Bennett, Jean; Chung, Daniel C

2014-01-01

Pupillometry is used clinically to evaluate retinal and optic nerve function by measuring pupillary response to light stimuli. We have developed a mathematical algorithm to automate and expedite the analysis of non-filtered, non-calculated pupillometric data obtained from mouse pupillary light reflex recordings, obtained from dynamic pupillary diameter recordings following exposure of varying light intensities. The non-filtered, non-calculated pupillometric data is filtered through a low pass finite impulse response (FIR) filter. Thresholding is used to remove data caused by eye blinking, loss of pupil tracking, and/or head movement. Twelve physiologically relevant parameters were extracted from the collected data: (1) baseline diameter, (2) minimum diameter, (3) response amplitude, (4) re-dilation amplitude, (5) percent of baseline diameter, (6) response time, (7) re-dilation time, (8) average constriction velocity, (9) average re-dilation velocity, (10) maximum constriction velocity, (11) maximum re-dilation velocity, and (12) onset latency. No significant differences were noted between parameters derived from algorithm calculated values and manually derived results (p ≥ 0.05). This mathematical algorithm will expedite endpoint data derivation and eliminate human error in the manual calculation of pupillometric parameters from non-filtered, non-calculated pupillometric values. Subsequently, these values can be used as reference metrics for characterizing the natural history of retinal disease. Furthermore, it will be instrumental in the assessment of functional visual recovery in humans and pre-clinical models of retinal degeneration and optic nerve disease following pharmacological or gene-based therapies. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Derivation of Hamaker Dispersion Energy of Amorphous Carbon Surfaces in Contact with Liquids Using Photoelectron Energy-Loss Spectra

NASA Astrophysics Data System (ADS)

Godet, Christian; David, Denis

2017-12-01

Hamaker interaction energies and cutoff distances have been calculated for disordered carbon films, in contact with purely dispersive (diiodomethane) or polar (water) liquids, using their experimental dielectric functions ɛ ( q, ω) obtained over a broad energy range. In contrast with previous works, a q-averaged < ɛ ( q, ω) > q is derived from photoelectron energy-loss spectroscopy (XPS-PEELS) where the energy loss function (ELF) < Im[-1/ ɛ ( q, ω)] > q is a weighted average over allowed transferred wave vector values, q, given by the physics of bulk plasmon excitation. For microcrystalline diamond and amorphous carbon films with a wide range of (sp3/sp2 + sp3) hybridization, non-retarded Hamaker energies, A 132 ( L < 1 nm), were calculated in several configurations, and distance and wavenumber cutoff values were then calculated based on A 132 and the dispersive work of adhesion obtained from contact angles. A geometric average approximation, H 0 CVL = ( H 0 CVC H 0 LVL )1/2, holds for the cutoff separation distances obtained for carbon-vacuum-liquid (CVL), carbon-vacuum-carbon (CVC) and liquid-vacuum-liquid (LVL) equilibrium configurations. The linear dependence found for A CVL, A CLC and A CLV values as a function of A CVC, for each liquid, allows predictive relationships for Hamaker energies (in any configuration) using experimental determination of the dispersive component of the surface tension, {γ}_{CV}^d , and a guess value of the cutoff distance H 0 CVC of the solid. [Figure not available: see fulltext.

Influence of structural parameters of deep groove ball bearings on vibration

NASA Astrophysics Data System (ADS)

Yu, Guangwei; Wu, Rui; Xia, Wei

2018-04-01

Taking 6201 bearing as the research object, a dynamic model of 4 degrees of freedom is established to solve the vibration characteristics such as the displacement, velocity and acceleration of deep groove ball bearings by MATLAB and Runge-Kutta method. By calculating the theoretical value of the frequency of the rolling element passing through the outer ring and the simulation value of the model, it can be known that the theoretical calculation value and the simulation value have good consistency. By the experiments, the measured values and simulation values are consistent. Using the mathematical model, the effect of structural parameters on vibration is obtained. The method in the paper is testified to be feasible and the results can be used as references for the design, manufacturing and testing of deep groove ball bearings.

Studying the properties of a predicted tetragonal silicon by first principles

NASA Astrophysics Data System (ADS)

Xue, Han-Yu; Zhang, Can; Pang, Dong-Dong; Huang, Xue-Qian; Lv, Zhen-Long; Duan, Man-Yi

2018-03-01

Silicon is a very important material in many technological fields. It also has a complicated phase diagram of scientific interest. Here we reported a new allotrope of silicon obtained from crystal structure prediction. We studied its electronic, vibrational, dielectric, elastic and hardness properties by first-principles calculations. The results indicate that it is an indirect narrow-band-gap semiconductor. It is dynamically stable with a doubly degenerate infrared-active mode at its Brillouin zone center. Born effective charges of the constituent element are very small, resulting in a negligible ionic dielectric contribution. Calculated elasticity-related quantities imply that it is mechanically stable but anisotropic. There exist slowly increasing stages in the stress-strain curves of this crystal, which make it difficult to estimate the hardness of the crystal by calculating its ideal strengths. Taking advantage of the hardness model proposed by Šimůnek, we obtained a value of 12.0 GPa as its hardness. This value is lower than that of the cubic diamond-structural Si by about 5.5%.

Prediction of surface tension of HFD-like fluids using the Fowler’s approximation

NASA Astrophysics Data System (ADS)

Goharshadi, Elaheh K.; Abbaspour, Mohsen

2006-09-01

The Fowler's expression for calculation of the reduced surface tension has been used for simple fluids using the Hartree-Fock Dispersion (HFD)-like potential (HFD-like fluids) obtained from the inversion of the viscosity collision integrals at zero pressure. In order to obtain the RDFs values needed for calculation of the surface tension, we have performed the MD simulation at different temperatures and densities and then fitted with an expression and compared the resulting RDFs with the experiment. Our results are in excellent accordance with experimental values when the vapor density has been considered, especially at high temperatures. We have also calculated the surface tension using a RDF's expression based on the Lennard-Jones (LJ) potential which was in good agreement with the molecular dynamics simulations. In this work, we have shown that our results based on HFD-like potential can describe the temperature dependence of the surface tension superior than that of LJ potential.

Effect of oxygen impurities on properties of the ternary superconductor SnMo/sub 6/S/sub 8/: Extended x-ray-absorption fine-structure determination of bond distances and local-density cluster calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guenzburger, D.; Ellis, D.E.; Montano, P.A.

1985-10-01

Electronic structure calculations were performed for clusters representing the Chevrel-phase SnMo/sub 6/S/sub 8/, with and without oxygen doping. In order to obtain the local structure around the Sn atom, extended x-ray-absorption fine-structure (EXAFS) measurements were made with synchro- tron radiation. The interatomic distances obtained experimentally were used in the calculations. The effect of oxygen doping on the Moessbauer isomer shift and quadrupole splitting values of /sup 119/Sn was investigated theoretically and compared with reported experimental values. The effect of oxygen substitution on the density of states at the Fermi energy of the (Mo/sub 6/S/sub 8/)/sup 2 -/ cluster was alsomore » studied. The results suggest that oxygen doping does not alter significantly the electronic structure of SnMo/sub 6/S/sub 8/.« less

Study of aerosol behavior on the basis of morphological characteristics during festival events in India

NASA Astrophysics Data System (ADS)

Agrawal, Anubha; Upadhyay, Vinay K.; Sachdeva, Kamna

2011-07-01

Two important festival events were selected to assess their impacts on atmospheric chemistry by understanding settling velocity and emission time of aerosols. Using high volume sampler, aerosols were collected in a sequential manner to understand settling velocity and emission time of aerosols on a particular day. Composition and total suspended particulate load of the aerosols collected during the festivals were used as markers for strengthening the assessment. Terminal settling velocity of the aerosols were calculated using morphological and elemental compositional data, obtained from scanning electron microcopy (SEM) and energy dispersive X-ray (EDX) study. Aerosol load, black carbon, aromatic carbon and terminal velocity calculations were correlated to obtain conclusion that aerosols collected on the festival day might have been emitted prior to the festival. Settling time of aerosols collected on 17th and 19th October'09 during Diwali were found to be 36.5 (1.5 days) and 12.8 h, respectively. Carbon concentration estimated using EDX was found to be almost double in the sample collected after 2 days of the festival event. This strengthens our inference of time calculation where carbon with high concentration of load must have settled approximately after two days of the event. Settling time of aerosols collected on Holi morning and afternoon was found to be 1.7 and 24.8 h, respectively. Further, because of the small distance of 5.4 km between the meteorological station and sampling site, observed TSP values were compared with theoretical load values, calculated by using visibility values taken from the meteorological data. And it was found that both experimental and calculated values are close to each other about 50% of the times, which proves the assumption that experimental and meteorological data are comparable.

Electronic properties of 3R-CuAlO2 under pressure: Three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, N. E.; Svane, A.; Laskowski, R.; Palanivel, B.; Modak, P.; Chantis, A. N.; van Schilfgaarde, M.; Kotani, T.

2010-01-01

The pressure variation in the structural parameters, u and c/a , of the delafossite CuAlO2 is calculated within the local-density approximation (LDA). Further, the electronic structures as obtained by different approximations are compared: LDA, LDA+U , and a recently developed “quasiparticle self-consistent GW ” (QSGW) approximation. The structural parameters obtained by the LDA agree very well with experiments but, as expected, gaps in the formal band structure are underestimated as compared to optical experiments. The (in LDA too high lying) Cu3d states can be down shifted by LDA+U . The magnitude of the electric field gradient (EFG) as obtained within the LDA is far too small. It can be “fitted” to experiments in LDA+U but a simultaneous adjustment of the EFG and the gap cannot be obtained with a single U value. QSGW yields reasonable values for both quantities. LDA and QSGW yield significantly different values for some of the band-gap deformation potentials but calculations within both approximations predict that 3R-CuAlO2 remains an indirect-gap semiconductor at all pressures in its stability range 0-36 GPa, although the smallest direct gap has a negative pressure coefficient.

Consideration of the respiratory cycle asymmetry in the numerical modeling of the submicron particles deposition in the human nasal cavity

NASA Astrophysics Data System (ADS)

Ganimedov, V. L.; Muchnaya, M. I.

2017-10-01

A detailed study of the behavior of the U-shaped curve was conducted, which described deposition efficiency of inhaled particles in human nasal cavity. The particles in the range from 1 nm to 20 µm are considered. Calculations of air flow and particles deposition were carried out for symmetrical (idealized) and asymmetrical (real) breathing cycles at the same volume of inhaled air, which corresponded to calm breathing. The calculations were performed on the base of the mathematical model of the nasal cavity of healthy person using software package ANSYS (FLUENT 12). The comparison of the results was made between these calculations, and also with the results obtained at quasi-stationary statement of the problem for several values of flow rate. The comparison of the results of quasi-stationary calculations with available calculated and experimental data (in vivo i in vitro) was fulfilled previously. Good agreement of the results was obtained. It is shown that the real distribution of deposition efficiency as a function of the particle size can be obtained via a certain combination of the results of quasi-stationary calculations, without the use of laborious and time-consuming non-stationary calculation.

Probabilities and statistics for backscatter estimates obtained by a scatterometer with applications to new scatterometer design data

NASA Technical Reports Server (NTRS)

Pierson, Willard J., Jr.

1989-01-01

The values of the Normalized Radar Backscattering Cross Section (NRCS), sigma (o), obtained by a scatterometer are random variables whose variance is a known function of the expected value. The probability density function can be obtained from the normal distribution. Models for the expected value obtain it as a function of the properties of the waves on the ocean and the winds that generated the waves. Point estimates of the expected value were found from various statistics given the parameters that define the probability density function for each value. Random intervals were derived with a preassigned probability of containing that value. A statistical test to determine whether or not successive values of sigma (o) are truly independent was derived. The maximum likelihood estimates for wind speed and direction were found, given a model for backscatter as a function of the properties of the waves on the ocean. These estimates are biased as a result of the terms in the equation that involve natural logarithms, and calculations of the point estimates of the maximum likelihood values are used to show that the contributions of the logarithmic terms are negligible and that the terms can be omitted.

Interactive boundary-layer calculations of a transonic wing flow

NASA Technical Reports Server (NTRS)

Kaups, Kalle; Cebeci, Tuncer; Mehta, Unmeel

1989-01-01

Results obtained from iterative solutions of inviscid and boundary-layer equations are presented and compared with experimental values. The calculated results were obtained with an Euler code and a transonic potential code in order to furnish solutions for the inviscid flow; they were interacted with solutions of two-dimensional boundary-layer equations having a strip-theory approximation. Euler code results are found to be in better agreement with the experimental data than with the full potential code, especially in the presence of shock waves, (with the sole exception of the near-tip region).

Multi-beam laser heterodyne measurement with ultra-precision for Young modulus based on oscillating mirror modulation

NASA Astrophysics Data System (ADS)

Li, Y. Chao; Ding, Q.; Gao, Y.; Ran, L. Ling; Yang, J. Ru; Liu, C. Yu; Wang, C. Hui; Sun, J. Feng

2014-07-01

This paper proposes a novel method of multi-beam laser heterodyne measurement for Young modulus. Based on Doppler effect and heterodyne technology, loaded the information of length variation to the frequency difference of the multi-beam laser heterodyne signal by the frequency modulation of the oscillating mirror, this method can obtain many values of length variation caused by mass variation after the multi-beam laser heterodyne signal demodulation simultaneously. Processing these values by weighted-average, it can obtain length variation accurately, and eventually obtain value of Young modulus of the sample by the calculation. This novel method is used to simulate measurement for Young modulus of wire under different mass by MATLAB, the obtained result shows that the relative measurement error of this method is just 0.3%.

Intensity of emission lines of the quiescent solar corona: comparison between calculated and observed values

NASA Astrophysics Data System (ADS)

Krissinel, Boris

2018-03-01

The paper reports the results of calculations of the center-to-limb intensity of optically thin line emission in EUV and FUV wavelength ranges. The calculations employ a multicomponent model for the quiescent solar corona. The model includes a collection of loops of various sizes, spicules, and free (inter-loop) matter. Theoretical intensity values are found from probabilities of encountering parts of loops in the line of sight with respect to the probability of absence of other coronal components. The model uses 12 loops with sizes from 3200 to 210000 km with different values of rarefaction index and pressure at the loop base and apex. The temperature at loop apices is 1 400 000 K. The calculations utilize the CHIANTI database. The comparison between theoretical and observed emission intensity values for coronal and transition region lines obtained by the SUMER, CDS, and EIS telescopes shows quite satisfactory agreement between them, particularly for the solar disk center. For the data acquired above the limb, the enhanced discrepancies after the analysis refer to errors in EIS measurements.

Spectroscopy-based thrust sensor for high-speed gaseous flows

NASA Technical Reports Server (NTRS)

Hanson, Ronald K. (Inventor)

1993-01-01

A system and method for non-intrusively obtaining the thrust value of combustion by-products of a jet engine is disclosed herein. The system includes laser elements for inducing absorption for use in determining the axial velocity and density of the jet flow stream and elements for calculating the thrust value therefrom.

THE AXISYMMETRIC FREE-CONVECTION HEAT TRANSFER ALONG A VERTICAL THIN CYLINDER WITH CONSTANT SURFACE TEMPERATURE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Viskanta, R.

1963-01-01

Laminar free-convection flow produced by a heated, vertical, circular cylinder for which the temperature at the outer surface of the cylinder is assumed to be uniform is analyzed. The solution of the boundary-layer equations was obtained by the perturbation method of Sparrow and Gregg, which is valid only for small values of the axial distance parameter xi ; and the integral method of Hama et al., for large values of the parameter xi . Heat-transfer results were calculated for Prandtl numbers (Pr) of 100, the Nusselt numbers (Nu) for the cylinder were higher than those for the flat plate, andmore » this difference increased as Pr decreased. It was also found that the perturbation method of solution of the free-convection boundary-layer equations becomes useless for small values of Pr because of the slow convergence of the series. The results obtained by the integral method were in good agreement with those calculated by the perturbation method for Pr approximately 1 and 0.1 < xi < 1 only; they deviated considerably for smaller values of xi . (auth)« less

Monte Carlo simulation of photon buildup factors for shielding materials in diagnostic x-ray facilities.

PubMed

Kharrati, Hedi; Agrebi, Amel; Karoui, Mohamed Karim

2012-10-01

A simulation of buildup factors for ordinary concrete, steel, lead, plate glass, lead glass, and gypsum wallboard in broad beam geometry for photons energies from 10 keV to 150 keV at 5 keV intervals is presented. Monte Carlo N-particle radiation transport computer code has been used to determine the buildup factors for the studied shielding materials. An example concretizing the use of the obtained buildup factors data in computing the broad beam transmission for tube potentials at 70, 100, 120, and 140 kVp is given. The half value layer, the tenth value layer, and the equilibrium tenth value layer are calculated from the broad beam transmission for these tube potentials. The obtained values compared with those calculated from the published data show the ability of these data to predict shielding transmission curves. Therefore, the buildup factors data can be combined with primary, scatter, and leakage x-ray spectra to provide a computationally based solution to broad beam transmission for barriers in shielding x-ray facilities.

Study on the Rationality and Validity of Probit Models of Domino Effect to Chemical Process Equipment caused by Overpressure

NASA Astrophysics Data System (ADS)

Sun, Dongliang; Huang, Guangtuan; Jiang, Juncheng; Zhang, Mingguang; Wang, Zhirong

2013-04-01

Overpressure is one important cause of domino effect in accidents of chemical process equipments. Some models considering propagation probability and threshold values of the domino effect caused by overpressure have been proposed in previous study. In order to prove the rationality and validity of the models reported in the reference, two boundary values of three damage degrees reported were considered as random variables respectively in the interval [0, 100%]. Based on the overpressure data for damage to the equipment and the damage state, and the calculation method reported in the references, the mean square errors of the four categories of damage probability models of overpressure were calculated with random boundary values, and then a relationship of mean square error vs. the two boundary value was obtained, the minimum of mean square error was obtained, compared with the result of the present work, mean square error decreases by about 3%. Therefore, the error was in the acceptable range of engineering applications, the models reported can be considered reasonable and valid.

Monte Carlo simulation of photon buildup factors for shielding materials in diagnostic x-ray facilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kharrati, Hedi; Agrebi, Amel; Karoui, Mohamed Karim

2012-10-15

Purpose: A simulation of buildup factors for ordinary concrete, steel, lead, plate glass, lead glass, and gypsum wallboard in broad beam geometry for photons energies from 10 keV to 150 keV at 5 keV intervals is presented. Methods: Monte Carlo N-particle radiation transport computer code has been used to determine the buildup factors for the studied shielding materials. Results: An example concretizing the use of the obtained buildup factors data in computing the broad beam transmission for tube potentials at 70, 100, 120, and 140 kVp is given. The half value layer, the tenth value layer, and the equilibrium tenthmore » value layer are calculated from the broad beam transmission for these tube potentials. Conclusions: The obtained values compared with those calculated from the published data show the ability of these data to predict shielding transmission curves. Therefore, the buildup factors data can be combined with primary, scatter, and leakage x-ray spectra to provide a computationally based solution to broad beam transmission for barriers in shielding x-ray facilities.« less

Nuclear isomerism in 100Sn neighbors

NASA Astrophysics Data System (ADS)

Ishii, M.; Ishii, T.; Makishima, A.; Ogawa, M.; Momoki, G.; Ogawa, K.

1995-01-01

Data on B(E2), B(M1) and B(E1) were obtained from lifetime measurements in 103, 105, 107In, 105-108Sn and 109Sb. These data helped us to assign the nuclear configurations to the involved states. The experimental B(E2) and B(M1) values in the Sn isotopes worked as litmus paper to test the wave functions calculated on the basis of the shell model. The present calculation gave a qualitative description of M1 transitions in the Sn isotopes but has not yet succeeded in quantitative estimation of B(M1). Calculated B(E2) values were far from the reality since 100Sn was assumed there to be inert against excitation.

Experimental approach to the anion problem in DFT calculation of the partial charge transfer during adsorption at electrochemical interfaces

NASA Astrophysics Data System (ADS)

Marichev, V. A.

2005-08-01

In DFT calculation of the charge transfer (Δ N), anions pose a special problem since their electron affinities are unknown. There is no method for calculating reasonable values of the absolute electronegativity ( χA) and chemical hardness ( ηA) for ions from data of species themselves. We propose a new approach to the experimental measurement of χA at the condition: Δ N = 0 at which η values may be neglected and χA = χMe. Electrochemical parameters corresponding to this condition may be obtained by the contact electric resistance method during in situ investigation of anion adsorption in the particular system anion-metal.

Comparison of Measured Flapwise Structural Bending Moments on a Teetering Rotor Blade With Results Calculated From the Measured Pressure Distribution

NASA Technical Reports Server (NTRS)

Mayo, Alton P.

1959-01-01

Flapwise bending moments were calculated for a teetering rotor blade using a reasonably rapid theoretical method in which airloads obtained from wind-tunnel tests were employed. The calculated moments agreed reasonably well with those measured with strain gages under the same test conditions. The range of the tests included one hovering and two forward-flight conditions. The rotor speed for the test was very near blade resonance, and difficult-to-calculate resonance effects apparently were responsible for the largest differences between the calculated and measured harmonic components of blade bending moments. These differences, moreover, were largely nullified when the harmonic components were combined to give a comparison of the calculated and measured blade total- moment time histories. The degree of agreement shown is therefore considered adequate to warrant the use of the theoretical method in establishing and applying methods of prediction of rotor-blade fatigue loads. At the same time, the validity of the experimental methods of obtaining both airload and blade stress measurement is also indicated to be adequate for use in establishing improved methods for prediction of rotor-blade fatigue loads during the design stage. The blade stiffnesses and natural frequencies were measured and found to be in close agreement with calculated values; however, for a condition of blade resonance the use of the experimental stiffness values resulted in better agreement between calculated and measured blade stresses.

Binding Energies of the Proton-Bound Amino Acid Dimers Gly·Gly, Ala·Ala, Gly·Ala, and Lys·Lys Measured by Blackbody Infrared Radiative Dissociation

PubMed Central

Price, William D.; Schnier, Paul D.

2005-01-01

Arrhenius activation energies in the zero-pressure limit for dissociation of gas-phase proton-bound homodimers of N,N-dimethylacetamide (N,N-DMA), glycine, alanine, and lysine and the heterodimer alanine·glycine were measured using blackbody infrared radiative dissociation (BIRD). In combination with master equation modeling of the kinetic data, binding energies of these dimers were determined. A value of 1.25 ± 0.05 eV is obtained for N,N-DMA and is in excellent agreement with that reported in the literature. The value obtained from the truncated Boltzmann model is significantly higher, indicating that the assumptions of this model do not apply to these ions. This is due to the competitive rates of photon emission and dissociation for these relatively large ions. The binding energies of the amino acid dimers are ~1.15 ± 0.05 eV and are indistinguishable despite the difference in their gas-phase basicity and structure. The threshold dissociation energies can be accurately modeled using a range of dissociation parameters and absorption/emission rates. However, the absolute values of the dissociation rates depend more strongly on the absorption/emission rates. For N,N-DMA and glycine, an accurate fit was obtained using frequencies and transition dipole moments calculated at the ab initio RHF/2-31G* and MP2/2-31G* level, respectively. In order to obtain a similar accuracy using values obtained from AM1 semiempirical calculations, it was necessary to multiply the transition dipole moments by a factor of 3. These results demonstrate that in combination with master equation modeling, BIRD can be used to obtain accurate threshold dissociation energies of relatively small ions of biological interest. PMID:17235378

Calculation of surface enthalpy of solids from an ab initio electronegativity based model: case of ice.

PubMed

Douillard, J M; Henry, M

2003-07-15

A very simple route to calculation of the surface energy of solids is proposed because this value is very difficult to determine experimentally. The first step is the calculation of the attractive part of the electrostatic energy of crystals. The partial charges used in this calculation are obtained by using electronegativity equalization and scales of electronegativity and hardness deduced from physical characteristics of the atom. The lattice energies of the infinite crystal and of semi-infinite layers are then compared. The difference is related to the energy of cohesion and then to the surface energy. Very good results are obtained with ice, if one compares with the surface energy of liquid water, which is generally considered a good approximation of the surface energy of ice.

No Impact of the Analytical Method Used for Determining Cystatin C on Estimating Glomerular Filtration Rate in Children.

PubMed

Alberer, Martin; Hoefele, Julia; Benz, Marcus R; Bökenkamp, Arend; Weber, Lutz T

2017-01-01

Measurement of inulin clearance is considered to be the gold standard for determining kidney function in children, but this method is time consuming and expensive. The glomerular filtration rate (GFR) is on the other hand easier to calculate by using various creatinine- and/or cystatin C (Cys C)-based formulas. However, for the determination of serum creatinine (Scr) and Cys C, different and non-interchangeable analytical methods exist. Given the fact that different analytical methods for the determination of creatinine and Cys C were used in order to validate existing GFR formulas, clinicians should be aware of the type used in their local laboratory. In this study, we compared GFR results calculated on the basis of different GFR formulas and either used Scr and Cys C values as determined by the analytical method originally employed for validation or values obtained by an alternative analytical method to evaluate any possible effects on the performance. Cys C values determined by means of an immunoturbidimetric assay were used for calculating the GFR using equations in which this analytical method had originally been used for validation. Additionally, these same values were then used in other GFR formulas that had originally been validated using a nephelometric immunoassay for determining Cys C. The effect of using either the compatible or the possibly incompatible analytical method for determining Cys C in the calculation of GFR was assessed in comparison with the GFR measured by creatinine clearance (CrCl). Unexpectedly, using GFR equations that employed Cys C values derived from a possibly incompatible analytical method did not result in a significant difference concerning the classification of patients as having normal or reduced GFR compared to the classification obtained on the basis of CrCl. Sensitivity and specificity were adequate. On the other hand, formulas using Cys C values derived from a compatible analytical method partly showed insufficient performance when compared to CrCl. Although clinicians should be aware of applying a GFR formula that is compatible with the locally used analytical method for determining Cys C and creatinine, other factors might be more crucial for the calculation of correct GFR values.

A computer-based matrix for rapid calculation of pulmonary hemodynamic parameters in congenital heart disease

PubMed Central

Lopes, Antonio Augusto; dos Anjos Miranda, Rogério; Gonçalves, Rilvani Cavalcante; Thomaz, Ana Maria

2009-01-01

BACKGROUND: In patients with congenital heart disease undergoing cardiac catheterization for hemodynamic purposes, parameter estimation by the indirect Fick method using a single predicted value of oxygen consumption has been a matter of criticism. OBJECTIVE: We developed a computer-based routine for rapid estimation of replicate hemodynamic parameters using multiple predicted values of oxygen consumption. MATERIALS AND METHODS: Using Microsoft® Excel facilities, we constructed a matrix containing 5 models (equations) for prediction of oxygen consumption, and all additional formulas needed to obtain replicate estimates of hemodynamic parameters. RESULTS: By entering data from 65 patients with ventricular septal defects, aged 1 month to 8 years, it was possible to obtain multiple predictions for oxygen consumption, with clear between-age groups (P <.001) and between-methods (P <.001) differences. Using these predictions in the individual patient, it was possible to obtain the upper and lower limits of a likely range for any given parameter, which made estimation more realistic. CONCLUSION: The organized matrix allows for rapid obtainment of replicate parameter estimates, without error due to exhaustive calculations. PMID:19641642

GIS-technologies application for calculation of potential soil loss of Marha River basin (Republic of Saha)

NASA Astrophysics Data System (ADS)

Shynbergenov, Y.; Maltsev, K.; Sihanova, N.

2018-01-01

In the article the presentation of estimation methods of potential soil loss in the conditions of Siberia with application of geographical information systems is resulted. For the reference area of the Marha river basin, which is a part of the Lena river catchment, there was created a specialized geographic information database of potential soil erosion, with scale of 1: 1,000,000. Digital elevation model “GMTED2010” and the hydroset layer corresponding to the scale of 1: 1,000,000 are taken to calculate the soil loss values. The formation of the geobase data is considered in detail being constructed on the basis of the multiplicative structure which reflects the main parameters of the relief (slope steepness, exposition, slope length, erosion potential of the relief), soil, climatic characteristics and modern types of land cover. At the quantitative level with sufficiently high degree of spatial detail results were obtained for calculating the potential erosion of soils. The average value of potential soil loss in the basin without taking into account the factor of land cover types, was 12.6 t/ha/yr. The calculations carried out, taking into account the types of land cover obtained from remote sensing data from outer space resulted in an appreciable reduction of the soil loss values (0.04 t/ha/yr.).

In vivo proton dosimetry using a MOSFET detector in an anthropomorphic phantom with tissue inhomogeneity

PubMed Central

Hotta, Kenji; Matsubara, Kana; Nishioka, Shie; Matsuura, Taeko; Kawashima, Mitsuhiko

2012-01-01

When in vivo proton dosimetry is performed with a metal‐oxide semiconductor field‐effect transistor (MOSFET) detector, the response of the detector depends strongly on the linear energy transfer. The present study reports a practical method to correct the MOSFET response for linear energy transfer dependence by using a simplified Monte Carlo dose calculation method (SMC). A depth‐output curve for a mono‐energetic proton beam in polyethylene was measured with the MOSFET detector. This curve was used to calculate MOSFET output distributions with the SMC (SMCMOSFET). The SMCMOSFET output value at an arbitrary point was compared with the value obtained by the conventional SMCPPIC, which calculates proton dose distributions by using the depth‐dose curve determined by a parallel‐plate ionization chamber (PPIC). The ratio of the two values was used to calculate the correction factor of the MOSFET response at an arbitrary point. The dose obtained by the MOSFET detector was determined from the product of the correction factor and the MOSFET raw dose. When in vivo proton dosimetry was performed with the MOSFET detector in an anthropomorphic phantom, the corrected MOSFET doses agreed with the SMCPPIC results within the measurement error. To our knowledge, this is the first report of successful in vivo proton dosimetry with a MOSFET detector. PACS number: 87.56.‐v PMID:22402385

IR spectroscopy as a source of data on bond strengths

NASA Astrophysics Data System (ADS)

Finkelshtein, E. I.; Shamsiev, R. S.

2018-02-01

The aim of this work is the estimation of double bond strength, namely Cdbnd O bonds in ketones and aldehydes and Cdbnd C bonds in various compounds. By the breaking of these bonds one or both fragments formed are carbenes, for which experimental data on the enthalpies of formation (ΔHf298) are scarce. Thus for the estimation of ΔHf298 of the corresponding carbenes, the empirical equations were proposed based on different approximations. In addition, a quantum chemical calculations of the ΔHf298 values of carbenes were performed, and the data obtained were compared with experimental values and the results of earlier calculations. Equations for the calculation of Cdbnd O bond strengths of different ketones and aldehydes from the corresponding stretching frequencies ν(Cdbnd O) were derived. Using the proposed equations, the strengths of Cdbnd O bonds of 25 ketones and 12 conjugated aldehydes, as well as Cdbnd C bonds of 13 hydrocarbons and 7 conjugated aldehydes were estimated for the first time. Linear correlations of Cdbnd C and Cdbnd O bond strengths with the bond lengths were established, and the equations permitting the estimation of the double bond strengths and lengths with acceptable accuracy were obtained. Also, the strength of central Cdbnd C bond of stilbene was calculated for the first time. The uncertainty of the strengths of double bonds obtained may be regarded as accurate ±10-15 kJ/mol.

MR evaluation of breast lesions obtained by diffusion-weighted imaging with background body signal suppression (DWIBS) and correlations with histological findings.

PubMed

Moschetta, Marco; Telegrafo, Michele; Rella, Leonarda; Capolongo, Arcangela; Stabile Ianora, Amato Antonio; Angelelli, Giuseppe

2014-07-01

Diffusion imaging represents a new imaging tool for the diagnosis of breast cancer. This study aims to investigate the role of diffusion-weighted MRI with background body signal suppression (DWIBS) for evaluating breast lesions. 90 patients were prospectively evaluated by MRI with STIR, TSE-T2, contrast enhanced THRIVE-T1 and DWIBS sequences. DWIBS were analyzed searching for the presence of breast lesions and calculating the ADC value. ADC values of ≤1.44×10(-3)mm(2)/s were considered suspicious for malignancy. This analysis was then compared with the histological findings. Sensitivity, specificity, diagnostic accuracy (DA), positive predictive value (PPV) and negative (NPV) were calculated. In 53/90 (59%) patients, DWIBS indicated the presence of breast lesions, 16 (30%) with ADC values of >1.44 and 37 (70%) with ADC≤1.44. The comparison with histology showed 25 malignant and 28 benign lesions. DWIBS sequences obtained sensitivity, specificity, DA, PPV and NPV values of 100, 82, 87, 68 and 100%, respectively. DWIBS can be proposed in the MRI breast protocol representing an accurate diagnostic complement. Copyright © 2014 Elsevier Inc. All rights reserved.

A comparative study of thermoelectric properties of CuGaTe2 by using PBE and MBJ potentials

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Singh, Birender; Kumar, Pradeep

2018-04-01

We have investigated the electronic and thermoelectric properties of CuGaTe2 by combining the first principle calculations with Boltzmann transport theory. The electronic properties show that CuGaTe2 is a direct band semiconductor with large band gap at r-point. The band gaps are computed by using PBE and mBJ potentials and value obtained with mBJ is much closer to the experimental value. Partial density of states plots show that the band gap is formed by the hybridization between 3d states of Cu atom, 4s and 4p states of Ga atom and 5p states of Te atom. Very large value (˜300 µVK-1) of Seebeck coefficient is obtained for this compound. Figure-of-merit calculated by using transport coefficients is also found to be very large for the entire temperature range and CuGaTe2 is a good thermoelectric material.

Electrophoretic Study of the SnO2/Aqueous Solution Interface up to 260 degrees C.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriguez-Santiago, V; Fedkin, Mark V.; Wesolowski, David J

2009-01-01

An electrophoresis cell developed in our laboratory was utilized to determine the zeta potential at the SnO{sub 2} (cassiterite)/aqueous solution (10{sup -3} mol kg{sup -1} NaCl) interface over the temperature range from 25 to 260 C. Experimental techniques and methods for the calculation of zeta potential at elevated temperature are described. From the obtained zeta potential data as a function of pH, the isoelectric points (IEPs) of SnO{sub 2} were obtained for the first time. From these IEP values, the standard thermodynamic functions were calculated for the protonation-deprotonation equilibrium at the SnO{sub 2} surface, using the 1-pK surface complexation model.more » It was found that the IEP values for SnO{sub 2} decrease with increasing temperature, and this behavior is compared to the predicted values by the multisite complexation (MUSIC) model and other semitheoretical treatments, and were found to be in excellent agreement.« less

Anaerobic Degradation of Phthalate Isomers by Methanogenic Consortia

PubMed Central

Kleerebezem, Robbert; Pol, Look W. Hulshoff; Lettinga, Gatze

1999-01-01

Three methanogenic enrichment cultures, grown on ortho-phthalate, iso-phthalate, or terephthalate were obtained from digested sewage sludge or methanogenic granular sludge. Cultures grown on one of the phthalate isomers were not capable of degrading the other phthalate isomers. All three cultures had the ability to degrade benzoate. Maximum specific growth rates (μSmax) and biomass yields (YXtotS) of the mixed cultures were determined by using both the phthalate isomers and benzoate as substrates. Comparable values for these parameters were found for all three cultures. Values for μSmax and YXtotS were higher for growth on benzoate compared to the phthalate isomers. Based on measured and estimated values for the microbial yield of the methanogens in the mixed culture, specific yields for the phthalate and benzoate fermenting organisms were calculated. A kinetic model, involving three microbial species, was developed to predict intermediate acetate and hydrogen accumulation and the final production of methane. Values for the ratio of the concentrations of methanogenic organisms, versus the phthalate isomer and benzoate fermenting organisms, and apparent half-saturation constants (KS) for the methanogens were calculated. By using this combination of measured and estimated parameter values, a reasonable description of intermediate accumulation and methane formation was obtained, with the initial concentration of phthalate fermenting organisms being the only variable. The energetic efficiency for growth of the fermenting organisms on the phthalate isomers was calculated to be significantly smaller than for growth on benzoate. PMID:10049876

Spatial variation of stratospheric aerosol acidity and model refractive index - Implications of recent results

NASA Technical Reports Server (NTRS)

Russell, P. B.; Hamill, P.

1984-01-01

Recent experimental results indicate that little or no solid ammonium sulfate is present in background stratospheric aerosols. Other results allow straightforward calculation of sulfuric acid/water droplet properties (acidity, specific gravity, refractive index) as functions of stratospheric temperature and humidity. These results are combined with a variety of latitudinal and seasonal temperature and humidity profiles to obtain corresponding profiles of droplet properties. These profiles are used to update a previous model of stratospheric aerosol refractive index. The new model retains the simplifying approximation of vertically constant refractive index in the inner stratosphere, but has sulfuric acid/water refractive index values that significantly exceed the previously used room temperature values. Mean conversion ratios (e.g., extinction-to-number, backscatter-to-volume) obtained using Mie scattering calculations with the new refractive indices are very similar to those obtained for the old indices, because the effects of deleting ammonium sulfate and increasing acid indices tend to cancel each other.

Stream-profile analysis and stream-gradient index

USGS Publications Warehouse

Hack, John T.

1973-01-01

The generally regular three-dimensional geometry of drainage networks is the basis for a simple method of terrain analysis providing clues to bedrock conditions and other factors that determine topographic forms. On a reach of any stream, a gradient-index value can be obtained which allows meaningful comparisons of channel slope on streams of different sizes. The index is believed to reflect stream power or competence and is simply the product of the channel slope at a point and channel length measured along the longest stream above the pointwhere the calculation is made. In an adjusted topography, changes in gradient-index values along a stream generally correspond to differences in bedrock or introduced load. In any landscape the gradient index of a stream is related to total relief and stream regimen. Thus, climate, tectonic events, and geomorphic history must be considered in using the gradient index. Gradient-index values can be obtained quickly by simple measurements on topographic maps, or they can be obtained by more sophisticated photogrammetric measurements that involve simple computer calculations from x, y, z coordinates.

Classical and quantum Reissner-Nordström black hole thermodynamics and first order phase transition

NASA Astrophysics Data System (ADS)

Ghaffarnejad, Hossein

2016-01-01

First we consider classical Reissner-Nordström black hole (CRNBH) metric which is obtained by solving Einstein-Maxwell metric equation for a point electric charge e inside of a spherical static body with mass M. It has 2 interior and exterior horizons. Using Bekenstein-Hawking entropy theorem we calculate interior and exterior entropy, temperature, Gibbs free energy and heat capacity at constant electric charge. We calculate first derivative of the Gibbs free energy with respect to temperature which become a singular function having a singularity at critical point Mc=2|e|/√{3} with corresponding temperature Tc=1/24π√{3|e|}. Hence we claim first order phase transition is happened there. Temperature same as Gibbs free energy takes absolutely positive (negative) values on the exterior (interior) horizon. The Gibbs free energy takes two different positive values synchronously for 0< T< Tc but not for negative values which means the system is made from two subsystem. For negative temperatures entropy reaches to zero value at Tto-∞ and so takes Bose-Einstein condensation single state. Entropy increases monotonically in case 0< T< Tc. Regarding results of the work presented at Wang and Huang (Phys. Rev. D 63:124014, 2001) we calculate again the mentioned thermodynamical variables for remnant stable final state of evaporating quantum Reissner-Nordström black hole (QRNBH) and obtained results same as one in case of the CRNBH. Finally, we solve mass loss equation of QRNBH against advance Eddington-Finkelstein time coordinate and derive luminosity function. We obtain switching off of QRNBH evaporation before than the mass completely vanishes. It reaches to a could Lukewarm type of RN black hole which its final remnant mass is m_{final}=|e| in geometrical units. Its temperature and luminosity vanish but not in Schwarzschild case of evaporation. Our calculations can be take some acceptable statements about information loss paradox (ILP).

Use of Navier-Stokes methods for the calculation of high-speed nozzle flow fields

NASA Technical Reports Server (NTRS)

Georgiadis, Nicholas J.; Yoder, Dennis A.

1994-01-01

Flows through three reference nozzles have been calculated to determine the capabilities and limitations of the widely used Navier-Stokes solver, PARC. The nozzles examined have similar dominant flow characteristics as those considered for supersonic transport programs. Flows from an inverted velocity profile (IVP) nozzle, an under expanded nozzle, and an ejector nozzle were examined. PARC calculations were obtained with its standard algebraic turbulence model, Thomas, and the two-equation turbulence model, Chien k-epsilon. The Thomas model was run with the default coefficient of mixing set at both 0.09 and a larger value of 0.13 to improve the mixing prediction. Calculations using the default value substantially underpredicted the mixing for all three flows. The calculations obtained with the higher mixing coefficient better predicted mixing in the IVP and underexpanded nozzle flows but adversely affected PARC's convergence characteristics for the IVP nozzle case. The ejector nozzle case did not converge with the Thomas model and the higher mixing coefficient. The Chien k-epsilon results were in better agreement with the experimental data overall than were those of the Thomas run with the default mixing coefficient, but the default boundary conditions for k and epsilon underestimated the levels of mixing near the nozzle exits.

Importance of background values in assessing the impact of heavy metals in river ecosystems: case study of Tisza River, Serbia.

PubMed

Štrbac, Snežana; Kašanin Grubin, Milica; Vasić, Nebojša

2017-11-30

The main objective of this paper is to evaluate how a choice of different background values may affect assessing the anthropogenic heavy metal pollution in sediments from Tisza River (Serbia). The second objective of this paper is to underline significance of using geochemical background values when establishing quality criteria for sediment. Enrichment factor (EF), geoaccumulation index (I geo ), pollution load index (PLI), and potential ecological risk index (PERI) were calculated using different background values. Three geochemical (average metal concentrations in continental crust, average metal concentrations in shale, and average metal concentrations in non-contaminated core sediment samples) and two statistical methods (delineation method and principal component analyses) were used for calculating background values. It can be concluded that obtained information of pollution status can be more dependent on the use of background values than the index/factor chosen. The best option to assess the potential river sediment contamination is to compare obtained concentrations of analyzed elements with concentrations of mineralogically and texturally comparable, uncontaminated core sediment samples. Geochemical background values should be taken into account when establishing quality criteria for soils, sediments, and waters. Due to complexity of the local lithology, it is recommended that environmental monitoring and assessment include selection of an appropriate background values to gain understanding of the geochemistry and potential source of pollution in a given environment.

Calculation of transonic flows using an extended integral equation method

NASA Technical Reports Server (NTRS)

Nixon, D.

1976-01-01

An extended integral equation method for transonic flows is developed. In the extended integral equation method velocities in the flow field are calculated in addition to values on the aerofoil surface, in contrast with the less accurate 'standard' integral equation method in which only surface velocities are calculated. The results obtained for aerofoils in subcritical flow and in supercritical flow when shock waves are present compare satisfactorily with the results of recent finite difference methods.

Characteristic features of determining the labor input and estimated cost of the development and manufacture of equipment

NASA Technical Reports Server (NTRS)

Kurmanaliyev, T. I.; Breslavets, A. V.

1974-01-01

The difficulties in obtaining exact calculation data for the labor input and estimated cost are noted. The method of calculating the labor cost of the design work using the provisional normative indexes with respect to individual forms of operations is proposed. Values of certain coefficients recommended for use in the practical calculations of the labor input for the development of new scientific equipment for space research are presented.

In-situ measurements of scattering phase functions of stratospheric aerosol particles in Alaska during July 1979

NASA Technical Reports Server (NTRS)

Grams, G. W.

1981-01-01

A laser nephelometer developed for airborne measurements of polar scattering diagrams of atmospheric aerosols was flown on the NCAR Sabreliner aircraft to obtain data on light-scattering parameters for stratospheric aerosol particles over Alaska during July 1979. Observed values of the angular variation of scattered-light intensity were compared with those calculated for different values of the asymmetry parameter g in the Henyey-Greenstein phase function. The observations indicate that, for the time and location of the experiments, the Henyey-Greenstein phase function could be used to calculate polar scattering diagrams to within experimental errors for an asymmetry parameter value of 0.49 plus or minus 0.07.

Optimizing the parameters of the Lyman-Kutcher-Burman, Källman, and Logit+EUD models for the rectum - a comparison between normal tissue complication probability and clinical data

NASA Astrophysics Data System (ADS)

Trojková, Darina; Judas, Libor; Trojek, Tomáš

2014-11-01

Minimizing the late rectal toxicity of prostate cancer patients is a very important and widely-discussed topic. Normal tissue complication probability (NTCP) models can be used to evaluate competing treatment plans. In our work, the parameters of the Lyman-Kutcher-Burman (LKB), Källman, and Logit+EUD models are optimized by minimizing the Brier score for a group of 302 prostate cancer patients. The NTCP values are calculated and are compared with the values obtained using previously published values for the parameters. χ2 Statistics were calculated as a check of goodness of optimization.

NLTE opacity calculations: C-Si and C-Ge mixtures

NASA Astrophysics Data System (ADS)

Jarrah, W.; Benredjem, D.; Pain, J.-C.; Dubau, J.

2017-09-01

The opacity is an important issue in the knowledge of the radiative properties of ICF and astrophysical plasmas. We present the opacity of dopants (silicon, germanium) embedded in the ablator of some ICF capsules. In recent works, Hill and Rose calculated the opacity of silicon in LTE and non-LTE plasmas, while Minguez and co-workers focused on the opacity of carbon. We have used the Cowan code to calculate the atomic structure of carbon, silicon and germanium in various ionic stages. The cross-sections of atomic processes (collisional excitation, collisional ionization) are obtained by fitting the values given by the code FAC to the Van Regemorter-like formulas of Sampson and Zhang. A corrected Gaunt factor is then obtained. A collisional-radiative code was developed in order to obtain the ionic populations, the level populations and the opacity. Line broadening and line shift are taken into account. The ionization potential depression is included in our calculations. The effect of a radiation field on the opacity is examined.

Radiative decay rate of excitons in square quantum wells: Microscopic modeling and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khramtsov, E. S.; Grigoryev, P. S.; Ignatiev, I. V.

The binding energy and the corresponding wave function of excitons in GaAs-based finite square quantum wells (QWs) are calculated by the direct numerical solution of the three-dimensional Schrödinger equation. The precise results for the lowest exciton state are obtained by the Hamiltonian discretization using the high-order finite-difference scheme. The microscopic calculations are compared with the results obtained by the standard variational approach. The exciton binding energies found by two methods coincide within 0.1 meV for the wide range of QW widths. The radiative decay rate is calculated for QWs of various widths using the exciton wave functions obtained by direct andmore » variational methods. The radiative decay rates are confronted with the experimental data measured for high-quality GaAs/AlGaAs and InGaAs/GaAs QW heterostructures grown by molecular beam epitaxy. The calculated and measured values are in good agreement, though slight differences with earlier calculations of the radiative decay rate are observed.« less

Second derivative in the model of classical binary system

NASA Astrophysics Data System (ADS)

Abubekerov, M. K.; Gostev, N. Yu.

2016-06-01

We have obtained an analytical expression for the second derivatives of the light curve with respect to geometric parameters in the model of eclipsing classical binary systems. These expressions are essentially efficient algorithm to calculate the numerical values of these second derivatives for all physical values of geometric parameters. Knowledge of the values of second derivatives of the light curve at some point provides additional information about asymptotical behaviour of the function near this point and can significantly improve the search for the best-fitting light curve through the use of second-order optimization method. We write the expression for the second derivatives in a form which is most compact and uniform for all values of the geometric parameters and so make it easy to write a computer program to calculate the values of these derivatives.

Comparative analysis of local spin definitions.

PubMed

Herrmann, Carmen; Reiher, Markus; Hess, Bernd A

2005-01-15

This work provides a survey of the definition of electron spin as a local property and its dependence on several parameters in actual calculations. We analyze one-determinant wave functions constructed from Hartree-Fock and, in particular, from Kohn-Sham orbitals within the collinear approach to electron spin. The scalar total spin operators S2 and Sz are partitioned by projection operators, as introduced by Clark and Davidson, in order to obtain local spin operators SASB and SzA, respectively. To complement the work of Davidson and co-workers, we analyze some features of local spins which have not yet been discussed in sufficient depth. The dependence of local spin on the choice of basis set, density functional, and projector is studied. We also discuss the results of Sz partitioning and show that SzA values depend less on these parameters than SASB values. Furthermore, we demonstrate that for small organic test molecules, a partitioning of Sz with preorthogonalized Lowdin projectors yields nearly the same results as one obtains using atoms-in-molecules projectors. In addition, the physical significance of nonzero SASB values for closed-shell molecules is investigated. It is shown that due to this problem, SASB values are useful for calculations of relative spin values, but not for absolute local spins, where SzA values appear to be better suited.

Genome analysis of Excretory/Secretory proteins in Taenia solium reveals their Abundance of Antigenic Regions (AAR).

PubMed

Gomez, Sandra; Adalid-Peralta, Laura; Palafox-Fonseca, Hector; Cantu-Robles, Vito Adrian; Soberón, Xavier; Sciutto, Edda; Fragoso, Gladis; Bobes, Raúl J; Laclette, Juan P; Yauner, Luis del Pozo; Ochoa-Leyva, Adrián

2015-05-19

Excretory/Secretory (ES) proteins play an important role in the host-parasite interactions. Experimental identification of ES proteins is time-consuming and expensive. Alternative bioinformatics approaches are cost-effective and can be used to prioritize the experimental analysis of therapeutic targets for parasitic diseases. Here we predicted and functionally annotated the ES proteins in T. solium genome using an integration of bioinformatics tools. Additionally, we developed a novel measurement to evaluate the potential antigenicity of T. solium secretome using sequence length and number of antigenic regions of ES proteins. This measurement was formalized as the Abundance of Antigenic Regions (AAR) value. AAR value for secretome showed a similar value to that obtained for a set of experimentally determined antigenic proteins and was different to the calculated value for the non-ES proteins of T. solium genome. Furthermore, we calculated the AAR values for known helminth secretomes and they were similar to that obtained for T. solium. The results reveal the utility of AAR value as a novel genomic measurement to evaluate the potential antigenicity of secretomes. This comprehensive analysis of T. solium secretome provides functional information for future experimental studies, including the identification of novel ES proteins of therapeutic, diagnosis and immunological interest.

Genome analysis of Excretory/Secretory proteins in Taenia solium reveals their Abundance of Antigenic Regions (AAR)

PubMed Central

Gomez, Sandra; Adalid-Peralta, Laura; Palafox-Fonseca, Hector; Cantu-Robles, Vito Adrian; Soberón, Xavier; Sciutto, Edda; Fragoso, Gladis; Bobes, Raúl J.; Laclette, Juan P.; Yauner, Luis del Pozo; Ochoa-Leyva, Adrián

2015-01-01

Excretory/Secretory (ES) proteins play an important role in the host-parasite interactions. Experimental identification of ES proteins is time-consuming and expensive. Alternative bioinformatics approaches are cost-effective and can be used to prioritize the experimental analysis of therapeutic targets for parasitic diseases. Here we predicted and functionally annotated the ES proteins in T. solium genome using an integration of bioinformatics tools. Additionally, we developed a novel measurement to evaluate the potential antigenicity of T. solium secretome using sequence length and number of antigenic regions of ES proteins. This measurement was formalized as the Abundance of Antigenic Regions (AAR) value. AAR value for secretome showed a similar value to that obtained for a set of experimentally determined antigenic proteins and was different to the calculated value for the non-ES proteins of T. solium genome. Furthermore, we calculated the AAR values for known helminth secretomes and they were similar to that obtained for T. solium. The results reveal the utility of AAR value as a novel genomic measurement to evaluate the potential antigenicity of secretomes. This comprehensive analysis of T. solium secretome provides functional information for future experimental studies, including the identification of novel ES proteins of therapeutic, diagnosis and immunological interest. PMID:25989346

Debris flow risk mapping on medium scale and estimation of prospective economic losses

NASA Astrophysics Data System (ADS)

Blahut, Jan; Sterlacchini, Simone

2010-05-01

Delimitation of potential zones affected by debris flow hazard, mapping of areas at risk, and estimation of future economic damage provides important information for spatial planners and local administrators in all countries endangered by this type of phenomena. This study presents a medium scale (1:25 000 - 1: 50 000) analysis applied in the Consortium of Mountain Municipalities of Valtellina di Tirano (Italian Alps, Lombardy Region). In this area a debris flow hazard map was coupled with the information about the elements at risk to obtain monetary values of prospective damage. Two available hazard maps were obtained from GIS medium scale modelling. Probability estimations of debris flow occurrence were calculated using existing susceptibility maps and two sets of aerial images. Value to the elements at risk was assigned according to the official information on housing costs and land value from the Territorial Agency of Lombardy Region. In the first risk map vulnerability values were assumed to be 1. The second risk map uses three classes of vulnerability values qualitatively estimated according to the debris flow possible propagation. Risk curves summarizing the possible economic losses were calculated. Finally these maps of economic risk were compared to maps derived from qualitative evaluation of the values of the elements at risk.

Electron scattering by highly polar molecules. II - LiF

NASA Technical Reports Server (NTRS)

Vuskovic, L.; Srivastavas, S. K.; Trajmar, S.

1978-01-01

The crossed electron-beam - molecular-beam scattering technique has been used to measure relative values of differential 'elastic' scattering cross sections at electron impact energies of 5.4 and 20 eV for the angular range from 20 to 130 deg. The absolute values of these cross sections have been obtained by normalization to the classical perturbation theory of Dickinson (1977) at a scattering angle of 40 deg. These differential cross sections have then been used to calculate the integral and momentum-transfer cross sections. An energy-loss spectrum at 100 eV electron impact energy and 15 deg scattering angle has also been obtained. Two weak features at the energy losses of 6.74 and 8.82 eV appear. Their energy positions are compared with the recent calculations of Kahn et al. (1974).

Periodic Orbits and Semiclassical Form Factor in Barrier Billiards

NASA Astrophysics Data System (ADS)

Giraud, O.

2005-11-01

Using heuristic arguments based on the trace formulas, we analytically calculate the semiclassical two-point correlation form factor for a family of rectangular billiards with a barrier of height irrational with respect to the side of the billiard and located at any rational position p/q from the side. To do this, we first obtain the asymptotic density of lengths for each family of periodic orbits by a Siegel-Veech formula. The result obtained for these pseudo-integrable, non-Veech billiards is different but not far from the value of 1/2 expected for semi-Poisson statistics and from values of obtained previously in the case of Veech billiards.

Cardiac Mean Electrical Axis in Thoroughbreds—Standardization by the Dubois Lead Positioning System

PubMed Central

da Costa, Cássia Fré; Samesima, Nelson; Pastore, Carlos Alberto

2017-01-01

Background Different methodologies for electrocardiographic acquisition in horses have been used since the first ECG recordings in equines were reported early in the last century. This study aimed to determine the best ECG electrodes positioning method and the most reliable calculation of mean cardiac axis (MEA) in equines. Materials and Methods We evaluated the electrocardiographic profile of 53 clinically healthy Thoroughbreds, 38 males and 15 females, with ages ranging 2–7 years old, all reared at the São Paulo Jockey Club, in Brazil. Two ECG tracings were recorded from each animal, one using the Dubois lead positioning system, the second using the base-apex method. QRS complex amplitudes were analyzed to obtain MEA values in the frontal plane for each of the two electrode positioning methods mentioned above, using two calculation approaches, the first by Tilley tables and the second by trigonometric calculation. Results were compared between the two methods. Results There was significant difference in cardiac axis values: MEA obtained by the Tilley tables was +135.1° ± 90.9° vs. -81.1° ± 3.6° (p<0.0001), and by trigonometric calculation it was -15.0° ± 11.3° vs. -79.9° ± 7.4° (p<0.0001), base-apex and Dubois, respectively. Furthermore, Dubois method presented small range of variation without statistical or clinical difference by either calculation mode, while there was a wide variation in the base-apex method. Conclusion Dubois improved centralization of the Thoroughbreds' hearts, engendering what seems to be the real frontal plane. By either calculation mode, it was the most reliable methodology to obtain cardiac mean electrical axis in equines. PMID:28095442

Nutritive value of mule deer forages on ponderosa pine summer range in Arizona

Treesearch

P. J. Urness; D. J. Neff; R. K. Watkins

1975-01-01

Chemical analyses and apparent in vitro dry matter digestibilities were obtained for mule deer (Odocoileus hemionus) forages appearing in monthly diets. Relative values among individual forage species were calculated based upon nutrient contents and percentage composition in the diet. These data provide land managers with the means to more precisely assess some impacts...

Fast GPU-based Monte Carlo simulations for LDR prostate brachytherapy.

PubMed

Bonenfant, Éric; Magnoux, Vincent; Hissoiny, Sami; Ozell, Benoît; Beaulieu, Luc; Després, Philippe

2015-07-07

The aim of this study was to evaluate the potential of bGPUMCD, a Monte Carlo algorithm executed on Graphics Processing Units (GPUs), for fast dose calculations in permanent prostate implant dosimetry. It also aimed to validate a low dose rate brachytherapy source in terms of TG-43 metrics and to use this source to compute dose distributions for permanent prostate implant in very short times. The physics of bGPUMCD was reviewed and extended to include Rayleigh scattering and fluorescence from photoelectric interactions for all materials involved. The radial and anisotropy functions were obtained for the Nucletron SelectSeed in TG-43 conditions. These functions were compared to those found in the MD Anderson Imaging and Radiation Oncology Core brachytherapy source registry which are considered the TG-43 reference values. After appropriate calibration of the source, permanent prostate implant dose distributions were calculated for four patients and compared to an already validated Geant4 algorithm. The radial function calculated from bGPUMCD showed excellent agreement (differences within 1.3%) with TG-43 accepted values. The anisotropy functions at r = 1 cm and r = 4 cm were within 2% of TG-43 values for angles over 17.5°. For permanent prostate implants, Monte Carlo-based dose distributions with a statistical uncertainty of 1% or less for the target volume were obtained in 30 s or less for 1 × 1 × 1 mm(3) calculation grids. Dosimetric indices were very similar (within 2.7%) to those obtained with a validated, independent Monte Carlo code (Geant4) performing the calculations for the same cases in a much longer time (tens of minutes to more than a hour). bGPUMCD is a promising code that lets envision the use of Monte Carlo techniques in a clinical environment, with sub-minute execution times on a standard workstation. Future work will explore the use of this code with an inverse planning method to provide a complete Monte Carlo-based planning solution.

Fast GPU-based Monte Carlo simulations for LDR prostate brachytherapy

NASA Astrophysics Data System (ADS)

Bonenfant, Éric; Magnoux, Vincent; Hissoiny, Sami; Ozell, Benoît; Beaulieu, Luc; Després, Philippe

2015-07-01

The aim of this study was to evaluate the potential of bGPUMCD, a Monte Carlo algorithm executed on Graphics Processing Units (GPUs), for fast dose calculations in permanent prostate implant dosimetry. It also aimed to validate a low dose rate brachytherapy source in terms of TG-43 metrics and to use this source to compute dose distributions for permanent prostate implant in very short times. The physics of bGPUMCD was reviewed and extended to include Rayleigh scattering and fluorescence from photoelectric interactions for all materials involved. The radial and anisotropy functions were obtained for the Nucletron SelectSeed in TG-43 conditions. These functions were compared to those found in the MD Anderson Imaging and Radiation Oncology Core brachytherapy source registry which are considered the TG-43 reference values. After appropriate calibration of the source, permanent prostate implant dose distributions were calculated for four patients and compared to an already validated Geant4 algorithm. The radial function calculated from bGPUMCD showed excellent agreement (differences within 1.3%) with TG-43 accepted values. The anisotropy functions at r = 1 cm and r = 4 cm were within 2% of TG-43 values for angles over 17.5°. For permanent prostate implants, Monte Carlo-based dose distributions with a statistical uncertainty of 1% or less for the target volume were obtained in 30 s or less for 1 × 1 × 1 mm3 calculation grids. Dosimetric indices were very similar (within 2.7%) to those obtained with a validated, independent Monte Carlo code (Geant4) performing the calculations for the same cases in a much longer time (tens of minutes to more than a hour). bGPUMCD is a promising code that lets envision the use of Monte Carlo techniques in a clinical environment, with sub-minute execution times on a standard workstation. Future work will explore the use of this code with an inverse planning method to provide a complete Monte Carlo-based planning solution.

Estimates of atmospheric O2 in the Paleoproterozoic from paleosols

NASA Astrophysics Data System (ADS)

Kanzaki, Yoshiki; Murakami, Takashi

2016-02-01

A weathering model was developed to constrain the partial pressure of atmospheric O2 (PO2) in the Paleoproterozoic from the Fe records in paleosols. The model describes the Fe behavior in a weathering profile by dissolution/precipitation of Fe-bearing minerals, oxidation of dissolved Fe(II) to Fe(III) by oxygen and transport of dissolved Fe by water flow, in steady state. The model calculates the ratio of the precipitated Fe(III)-(oxyhydr)oxides from the dissolved Fe(II) to the dissolved Fe(II) during weathering (ϕ), as a function of PO2 . An advanced kinetic expression for Fe(II) oxidation by O2 was introduced into the model from the literature to calculate accurate ϕ-PO2 relationships. The model's validity is supported by the consistency of the calculated ϕ-PO2 relationships with those in the literature. The model can calculate PO2 for a given paleosol, once a ϕ value and values of the other parameters relevant to weathering, namely, pH of porewater, partial pressure of carbon dioxide (PCO2), water flow, temperature and O2 diffusion into soil, are obtained for the paleosol. The above weathering-relevant parameters were scrutinized for individual Paleoproterozoic paleosols. The values of ϕ, temperature, pH and PCO2 were obtained from the literature on the Paleoproterozoic paleosols. The parameter value of water flow was constrained for each paleosol from the mass balance of Si between water and rock phases and the relationships between water saturation ratio and hydraulic conductivity. The parameter value of O2 diffusion into soil was calculated for each paleosol based on the equation for soil O2 concentration with the O2 transport parameters in the literature. Then, we conducted comprehensive PO2 calculations for individual Paleoproterozoic paleosols which reflect all uncertainties in the weathering-relevant parameters. Consequently, robust estimates of PO2 in the Paleoproterozoic were obtained: 10-7.1-10-5.4 atm at ∼2.46 Ga, 10-5.0-10-2.5 atm at ∼2.15 Ga, 10-5.2-10-1.7 atm at ∼2.08 Ga and more than 10-4.6-10-2.0 atm at ∼1.85 Ga. Comparison of the present PO2 estimates to those in the literature suggests that a drastic rise of oxygen would not have occurred at ∼2.4 Ga, supporting a slightly rapid rise of oxygen at ∼2.4 Ga and a gradual rise of oxygen in the Paleoproterozoic in long term.

Energy Resiliency for Marine Corps Logistics Base Production Plant Barstow

DTIC Science & Technology

2014-12-01

13 1. Biomass, Landfill Gas, and Biogas ...value in dollar per kilowatts ($/kW) peak of an outage cost obtained from the CDF curve for a specified duration of the interruption” (Giraldez, Booth...length of outages for inclusion in the VEES calculation, we needed to obtain power interruption and circuit reliability data from PPB’s utility

Numerical investigation of multi-beam laser heterodyne measurement with ultra-precision for linear expansion coefficient of metal based on oscillating mirror modulation

NASA Astrophysics Data System (ADS)

Li, Yan-Chao; Wang, Chun-Hui; Qu, Yang; Gao, Long; Cong, Hai-Fang; Yang, Yan-Ling; Gao, Jie; Wang, Ao-You

2011-01-01

This paper proposes a novel method of multi-beam laser heterodyne measurement for metal linear expansion coefficient. Based on the Doppler effect and heterodyne technology, the information is loaded of length variation to the frequency difference of the multi-beam laser heterodyne signal by the frequency modulation of the oscillating mirror, this method can obtain many values of length variation caused by temperature variation after the multi-beam laser heterodyne signal demodulation simultaneously. Processing these values by weighted-average, it can obtain length variation accurately, and eventually obtain the value of linear expansion coefficient of metal by the calculation. This novel method is used to simulate measurement for linear expansion coefficient of metal rod under different temperatures by MATLAB, the obtained result shows that the relative measurement error of this method is just 0.4%.

Regional potential evapotranspiration in arid climates based on temperature, topography and calculated solar radiation

NASA Astrophysics Data System (ADS)

Shevenell, Lisa

1999-03-01

Values of evapotranspiration are required for a variety of water planning activities in arid and semi-arid climates, yet data requirements are often large, and it is costly to obtain this information. This work presents a method where a few, readily available data (temperature, elevation) are required to estimate potential evapotranspiration (PET). A method using measured temperature and the calculated ratio of total to vertical radiation (after the work of Behnke and Maxey, 1969) to estimate monthly PET was applied for the months of April-October and compared with pan evaporation measurements. The test area used in this work was in Nevada, which has 124 weather stations that record sufficient amounts of temperature data. The calculated PET values were found to be well correlated (R2=0·940-0·983, slopes near 1·0) with mean monthly pan evaporation measurements at eight weather stations.In order to extrapolate these calculated PET values to areas without temperature measurements and to sites at differing elevations, the state was divided into five regions based on latitude, and linear regressions of PET versus elevation were calculated for each of these regions. These extrapolated PET values generally compare well with the pan evaporation measurements (R2=0·926-0·988, slopes near 1·0). The estimated values are generally somewhat lower than the pan measurements, in part because the effects of wind are not explicitly considered in the calculations, and near-freezing temperatures result in a calculated PET of zero at higher elevations in the spring months. The calculated PET values for April-October are 84-100% of the measured pan evaporation values. Using digital elevation models in a geographical information system, calculated values were adjusted for slope and aspect, and the data were used to construct a series of maps of monthly PET. The resultant maps show a realistic distribution of regional variations in PET throughout Nevada which inversely mimics topography. The general methods described here could be used to estimate regional PET in other arid western states (e.g. New Mexico, Arizona, Utah) and arid regions world-wide (e.g. parts of Africa).

Trends in Upper-Level Cloud Cover and Surface Divergence Over the Tropical Indo-Pacific Ocean Between 1952 And 1997

NASA Technical Reports Server (NTRS)

Norris, Joel R.

2005-01-01

This study investigated the spatial pattern of linear trends in surface-observed upper-level (combined mid-level and High-level) cloud cover, precipitation, and surface divergence over the tropical Indo-Pacific Ocean during 1952-1957. Cloud values were obtained from the Extended Edited Cloud Report Archive (EECRA), precipitation values were obtained from the Hulme/Climate Research Unit Data Set, and surface divergence was alternatively calculated from wind reported Comprehensive Ocean-Atmosphere Data Set and from Smith and Reynolds Extended Reconstructed sea level pressure data.

Effects of Surface Nonuniformities on the Mean Transverse Energy from Photocathodes

NASA Astrophysics Data System (ADS)

Karkare, Siddharth; Bazarov, Ivan

2015-08-01

The performance of photoinjectors is limited by the lowest value of the mean transverse energy of the electrons obtained from photocathodes. The factors that influence the mean transverse energy are poorly understood. In this paper, we develop models to calculate the effect of spatial work-function variations and subnanometer-scale roughness and surface defects on the mean transverse energy. We show that these can limit the lowest value of mean transverse energy achieved and that atomically perfect surfaces will be required to further reduce the mean transverse energy obtained from photocathodes.

Friction torque in thrust ball bearings grease lubricated

NASA Astrophysics Data System (ADS)

Ianuş, G.; Dumitraşcu, A. C.; Cârlescu, V.; Olaru, D. N.

2016-08-01

The authors investigated experimentally and theoretically the friction torque in a modified thrust ball bearing having only 3 balls operating at low axial load and lubricated with NGLI-00 and NGLI-2 greases. The experiments were made by using spin-down methodology and the results were compared with the theoretical values based on Biboulet&Houpert's rolling friction equations. Also, the results were compared with the theoretical values obtained with SKF friction model adapted for 3 balls. A very good correlation between experiments and Biboulet_&_Houpert's predicted results was obtained for the two greases. Also was observed that the theoretical values for the friction torque calculated with SKF model adapted for a thrust ball bearing having only 3 balls are smaller that the experimental values.

Coherent Anti-stokes Raman Spectroscopy (CARS) of gun propellant flames

NASA Technical Reports Server (NTRS)

Mcilwain, M. E.; Harris, L. E.

1980-01-01

Temperature measurements were made in a slightly fuel rich, premixed propane/air reference flame and nitrate ester propellant flames burning in air at atmospheric pressure using coherent anti-stokes raman scattering (CARS). Both single and multiple pulse VARS spectra of nitrogen in the reference flame were in good agreement with calculated and reported values. Single pulse CARS nitrogen spectra obtained in the propellant flames were analyzed to give temperatures consistent with values calculated using the NASA-Lewis thermochemical calculation. Comparison of a 0.1 second separated sequence of single pulse CARS spectra indicate turbulent air mixing in these propellant flames. The CARS spectral results demonstrate that temporal and spatially resolved temperature measurements could be determined in transient, turbulent flames.

Computation of Thermal Transport in a Protein

NASA Astrophysics Data System (ADS)

Leitner, David M.

2003-03-01

Calculation of the coefficient of thermal conductivity and thermal diffusivity for a protein will be discussed. Thermal transport coefficients are obtained by computing the proteinÂ's normal modes, their lifetimes, the speed of sound and mean free path. We find the thermal diffusivity of myoglobin at 300 K to be 14 Å^2 /ps, the same as the value for water. The thermal conductivity at 300 K is calculated to be 2.0 mW/cm K in the absence of solvent and somewhat higher for the solvated protein, about one-third the value for water.

Evaluation of resin infiltration using quantitative light-induced fluorescence technology.

PubMed

Min, Ji-Hyun; Inaba, Daisuke; Kim, Baek-Il

2016-09-01

To determine whether quantitative light-induced fluorescence (QLF) technology can be used to classify the colour of teeth specimens before and after resin infiltration (RI) treatment, and calculate the correlation between the ΔF value and colour difference (ΔE) in fluorescence images of the specimens obtained using a QLF-digital (QLF-D) device. Sixty sound bovine permanent teeth specimens were immersed in demineralized solution. Two exposed windows were formed in each specimen, and RI treatment was applied to one of them. The ΔE values were obtained for the differences between a sound tooth surface (SS), an early dental caries surface (ECS) and an ECS treated with RI (RS) in white-light and fluorescence images obtained using QLF-D, respectively. The ΔF value was obtained from fluorescence images using dedicated software for QLF-D. The mean differences between the ΔE values obtained from the white-light and fluorescence images were analyzed by paired t-test. Pearson correlation analysis and Bland-Altman plots were applied to the differences between the ΔF value for ECS (ΔFSS-ECS) and the ΔE value between SS and ECS (ΔESS-ECS), and between the ΔF value for RS (ΔFSS-RS) and the ΔE value between SS and RS (ΔESS-RS) in fluorescence images. The ΔE values obtained from fluorescence images were three times higher than the ΔE values obtained from white-light images (p<0.001). Significant correlations were confirmed between ΔESS-ECS and ΔFSS-ECS (r=-0.492, p<0.001) and between ΔESS-RS and ΔFSS-RS (r=-0.661, p<0.001). QLF technology can be used to confirm the presence of RI in teeth. Copyright © 2016 Elsevier B.V. All rights reserved.

Empirical determination of collimator scatter data for use in Radcalc commercial monitor unit calculation software: Implication for prostate volumetric modulated-arc therapy calculations.

PubMed

Richmond, Neil; Tulip, Rachael; Walker, Chris

2016-01-01

The aim of this work was to determine, by measurement and independent monitor unit (MU) check, the optimum method for determining collimator scatter for an Elekta Synergy linac with an Agility multileaf collimator (MLC) within Radcalc, a commercial MU calculation software package. The collimator scatter factors were measured for 13 field shapes defined by an Elekta Agility MLC on a Synergy linac with 6MV photons. The value of the collimator scatter associated with each field was also calculated according to the equation Sc=Sc(mlc)+Sc(corr)(Sc(open)-Sc(mlc)) with Sc(corr) varied between 0 and 1, where Sc(open) is the value of collimator scatter calculated from the rectangular collimator-defined field and Sc(mlc) the value using only the MLC-defined field shape by applying sector integration. From this the optimum value of the correction was determined as that which gives the minimum difference between measured and calculated Sc. Single (simple fluence modulation) and dual-arc (complex fluence modulation) treatment plans were generated on the Monaco system for prostate volumetric modulated-arc therapy (VMAT) delivery. The planned MUs were verified by absolute dose measurement in phantom and by an independent MU calculation. The MU calculations were repeated with values of Sc(corr) between 0 and 1. The values of the correction yielding the minimum MU difference between treatment planning system (TPS) and check MU were established. The empirically derived value of Sc(corr) giving the best fit to the measured collimator scatter factors was 0.49. This figure however was not found to be optimal for either the single- or dual-arc prostate VMAT plans, which required 0.80 and 0.34, respectively, to minimize the differences between the TPS and independent-check MU. Point dose measurement of the VMAT plans demonstrated that the TPS MUs were appropriate for the delivered dose. Although the value of Sc(corr) may be obtained by direct comparison of calculation with measurement, the efficacy of the value determined for VMAT-MU calculations are very much dependent on the complexity of the MLC delivery. Copyright © 2016 American Association of Medical Dosimetrists. Published by Elsevier Inc. All rights reserved.

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiao-Yong; Lu, Yong; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

2015-04-28

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand themore » behavior of helium in ZrC matrix.« less

Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide.

PubMed

Chandran, Asha; Varghese, Hema Tresa; Mary, Y Sheena; Panicker, C Yohannan; Manojkumar, T K; Van Alsenoy, Christian; Rajendran, G

2012-02-15

FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives. Copyright © 2011 Elsevier B.V. All rights reserved.

A few ways of calculating the similarity parameter kappa* for real gases. [increase Reynolds number in cryogenic wind tunnels

NASA Technical Reports Server (NTRS)

Lorenz-Meyer, W.

1977-01-01

In connection with the question on the applicability of test results obtained from cryogenic wind tunnels to the large-scale model the similarity parameter is referred to. A simple method is given for calculating the similarity parameter. From the numerical values obtained it can be deduced that nitrogen behaves practically like an ideal gas when it is close to the saturation point and in a pressure range up to 4 bar. The influence of this parameter on the pressure distribution of a supercritical profile confirms this finding.

Compressible flow across narrow passages: Comparison of theory and experiment for face seals

NASA Technical Reports Server (NTRS)

Allen, G. P.; Wisander, D. W.; Hady, W. F.

1978-01-01

Computer calculation for determining compressible flow across radial face seals were compared with measured results obtained in a seal simulator rig at pressure ratios to 0.9 (ambient pressure/sealed pressure). In general, the measured and calculated leakages across the seal dam agreed within 3 percent. The resultant loss coefficient, dependent upon the pressure ratio, ranged from 0.47 to 0.68. The calculated pressures were within 2.5 N/cu um of the measured values.

Ring rolling process simulation for geometry optimization

NASA Astrophysics Data System (ADS)

Franchi, Rodolfo; Del Prete, Antonio; Donatiello, Iolanda; Calabrese, Maurizio

2017-10-01

Ring Rolling is a complex hot forming process where different rolls are involved in the production of seamless rings. Since each roll must be independently controlled, different speed laws must be set; usually, in the industrial environment, a milling curve is introduced to monitor the shape of the workpiece during the deformation in order to ensure the correct ring production. In the present paper a ring rolling process has been studied and optimized in order to obtain anular components to be used in aerospace applications. In particular, the influence of process input parameters (feed rate of the mandrel and angular speed of main roll) on geometrical features of the final ring has been evaluated. For this purpose, a three-dimensional finite element model for HRR (Hot Ring Rolling) has been implemented in SFTC DEFORM V11. The FEM model has been used to formulate a proper optimization problem. The optimization procedure has been implemented in the commercial software DS ISight in order to find the combination of process parameters which allows to minimize the percentage error of each obtained dimension with respect to its nominal value. The software allows to find the relationship between input and output parameters applying Response Surface Methodology (RSM), by using the exact values of output parameters in the control points of the design space explored through FEM simulation. Once this relationship is known, the values of the output parameters can be calculated for each combination of the input parameters. After the calculation of the response surfaces for the selected output parameters, an optimization procedure based on Genetic Algorithms has been applied. At the end, the error between each obtained dimension and its nominal value has been minimized. The constraints imposed were the maximum values of standard deviations of the dimensions obtained for the final ring.

Coriolis-coupled wave packet dynamics of H + HLi reaction.

PubMed

Padmanaban, R; Mahapatra, S

2006-05-11

We investigated the effect of Coriolis coupling (CC) on the initial state-selected dynamics of H+HLi reaction by a time-dependent wave packet (WP) approach. Exact quantum scattering calculations were obtained by a WP propagation method based on the Chebyshev polynomial scheme and ab initio potential energy surface of the reacting system. Partial wave contributions up to the total angular momentum J=30 were found to be necessary for the scattering of HLi in its vibrational and rotational ground state up to a collision energy approximately 0.75 eV. For each J value, the projection quantum number K was varied from 0 to min (J, K(max)), with K(max)=8 until J=20 and K(max)=4 for further higher J values. This is because further higher values of K do not have much effect on the dynamics and also because one wishes to maintain the large computational overhead for each calculation within the affordable limit. The initial state-selected integral reaction cross sections and thermal rate constants were calculated by summing up the contributions from all partial waves. These were compared with our previous results on the title system, obtained within the centrifugal sudden and J-shifting approximations, to demonstrate the impact of CC on the dynamics of this system.

Measuring the Accuracy of Simple Evolving Connectionist System with Varying Distance Formulas

NASA Astrophysics Data System (ADS)

Al-Khowarizmi; Sitompul, O. S.; Suherman; Nababan, E. B.

2017-12-01

Simple Evolving Connectionist System (SECoS) is a minimal implementation of Evolving Connectionist Systems (ECoS) in artificial neural networks. The three-layer network architecture of the SECoS could be built based on the given input. In this study, the activation value for the SECoS learning process, which is commonly calculated using normalized Hamming distance, is also calculated using normalized Manhattan distance and normalized Euclidean distance in order to compare the smallest error value and best learning rate obtained. The accuracy of measurement resulted by the three distance formulas are calculated using mean absolute percentage error. In the training phase with several parameters, such as sensitivity threshold, error threshold, first learning rate, and second learning rate, it was found that normalized Euclidean distance is more accurate than both normalized Hamming distance and normalized Manhattan distance. In the case of beta fibrinogen gene -455 G/A polymorphism patients used as training data, the highest mean absolute percentage error value is obtained with normalized Manhattan distance compared to normalized Euclidean distance and normalized Hamming distance. However, the differences are very small that it can be concluded that the three distance formulas used in SECoS do not have a significant effect on the accuracy of the training results.

Evaluating effective pair and multisite interactions for Ni-Mo system

NASA Astrophysics Data System (ADS)

Banerjee, Rumu H.; Arya, A.; Banerjee, S.

2018-04-01

Cluster expansion (CE) method was used to calculate the energies of various Ni-Mo phases. The clusters comprising of few nearest neighbours can describe any phase of Ni-Mo system by suitable choice of effective pair and multisite interaction parameters (ECI). The ECIs were evaluated in present study by fitting the ground state energies obtained by first principle calculations. The ECIs evaluated for Ni-Mo system were mostly pair clusters followed by triplets and quadruplet clusters with cluster diameters in the range 2.54 - 10.20 Å. The ECI values diminished for multi-body (triplets and quadruplets) clusters as compared to 2-point or pair clusters indicating a good convergence of CE model. With these ECIs the predicted energies of all the Ni-Mo structures across the Mo concentration range 0-100 at% were obtained. The quantitative error in the energies calculated by CE approach and first principle is very small (< 0.026 meV/atom). The appreciable values of 2-point ECIs upto 4th nearest neighbour reveal that two body interactions are dominant in the case of Ni-Mo system. These ECIs are compared with the reported values of compositional dependent effective pair interactions evaluated by first principle as well as by Monte Carlo method.

Central-To-Peripheral Arterial Stiffness Gradient in Hemodialyzed Patients Depends on the Location of the Upper-limb Vascular Access.

PubMed

Bia, Daniel; Galli, Cintia; Zocalo, Yanina; Valtuille, Rodolfo; Wray, Sandra; Pessana, Franco; Cabrera-Fischer, Edmundo I

2018-04-13

Pulse wave velocity ratio (PWV-ratio), a measure of central-to-peripheral arterial stiffness gradient, is calculated as a quotient between carotid-femoral and carotid-radial PWV (cf-PWV/cr-PWV). This new index has been reported to be significantly associated with increased mortality in hemodialyzed patients. Since several reports showed differences in arterial stiffness regarding the pathway where the vascular access (VA) is, the purpose of this research was: a) to compare arterial stiffness values obtained in the left and right sides of the body in hemodialyzed and non-hemodialyzed patients, and b) to analyze PWV-ratio values obtained in the side of the body where the VA was placed and compare them to its contralateral intact side. Since it is difficult to adequately measure cr-PWV in patients with a VA in the forearm, we measured the carotid-brachial PWV (cb-PWV) and used it to calculate PWV-ratio (cf-PWV/cb-PWV). A Pearson's correlation and Bland & Altman analysis were performed in hemodialyzed (n=135) and non-hemodialyzed (n=77) patients, to quantify the equivalence between arterial stiffness parameters (cf-PWV, cb-PWV, PWV-ratio) obtained in each side of the body with respect to its contralateral side. We conclude that PWV-ratio values measured in the side where the VA is placed were significantly higher than those obtained in its contralateral side, in hemodialyzed patients included in this research. Moreover, cf-PWV, cb-PWV and PWV-ratio values obtained in one side of the body were always highly correlated with its contralateral side. According to this research, any research involving PWV-ratio should always consider the observed territory. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Airborne Sunphotometer Measurements of Aerosol Optical Depth and Columnar Water Vapor During the Puerto Rico Dust Experiment, and Comparison with Land, Aircraft, and Satellite Measurements

NASA Technical Reports Server (NTRS)

Livingston, John M.; Russell, Philip B.; Reid, Jeffrey; Redemann, Jens; Schmid, Beat; Allen, Duane A.; Torres, Omar; Levy, Robert C.; Remer, Lorraine A.; Holben, Brent N.;

Use of a spread sheet to calculate the current-density distribution produced in human and rat models by low-frequency electric fields.

PubMed

Hart, F X

1990-01-01

The current-density distribution produced inside irregularly shaped, homogeneous human and rat models by low-frequency electric fields is obtained by a two-stage finite-difference procedure. In the first stage the model is assumed to be equipotential. Laplace's equation is solved by iteration in the external region to obtain the capacitive-current densities at the model's surface elements. These values then provide the boundary conditions for the second-stage relaxation solution, which yields the internal current-density distribution. Calculations were performed with the Excel spread-sheet program on a Macintosh-II microcomputer. A spread sheet is a two-dimensional array of cells. Each cell of the sheet can represent a square element of space. Equations relating the values of the cells can represent the relationships between the potentials in the corresponding spatial elements. Extension to three dimensions is readily made. Good agreement was obtained with current densities measured on human models with both, one, or no legs grounded and on rat models in four different grounding configurations. The results also compared well with predictions of more sophisticated numerical analyses. Spread sheets can provide an inexpensive and relatively simple means to perform good, approximate dosimetric calculations on irregularly shaped objects.

Calculations of the Auger deexcitation rate of dtμ within the muonic quasimolecule (dtμ)dee

NASA Astrophysics Data System (ADS)

Armour, E. A. G.; Lewis, D. M.; Hara, S.

1992-12-01

A key process in muon-catalyzed fusion is the deexcitation of dtμ within the resonant muonic quasimolecule (dtμ)dee, by emission of an Auger electron. The dtμ in the quasimolecule is initially in a weakly bound excited state with J=1 and v=1. Calculations are carried out of the rate of the dominant transition to the state with J=0 and v=1. Use is made of the dipole matrix element obtained for this transition by Scrinzi and Szalewicz [Phys. Rev. A 39, 2855 (1989)]. Full account is taken of the molecular nature of the quasimolecule. The continuum electronic wave functions for the Auger electron for all four contributing symmetries, i.e., Σ+g, Σ+u, Πu, and Πg, are first obtained by a two-center Coulomb calculation and a static-exchange calculation, extended to include dipole polarization. Comparison is then made with the results of a calculation in which the Σ+μ and Πu wave functions are obtained as in a previous paper by Armour and Lewis [J. Phys. B 23, L25 (1990)] and the Σ+g and Πg wave functions are obtained by the Kohn method. There are significant differences between the contributions from the individual symmetries, but the overall values for the deexcitation rate are all of the same order of magnitude as the results of earlier calculations.

Modern reindeer and mice: revised phosphate-water isotope equations

NASA Astrophysics Data System (ADS)

Longinelli, Antonio; Iacumin, Paola; Davanzo, Silvana; Nikolaev, Vladimir

2003-09-01

The oxygen isotope composition of bone and tooth phosphate of 34 mice specimens ( Pitymus sp., Microtus arvalis and Arvicola terrestris) coming from seven different locations in Italy, Germany and Switzerland was measured by means of well-established techniques. These measurements were carried out with the purpose of establishing quantitative relationships between the δ 18O p from different mice genera and the mean δ 18O w values and to compare these data to previous measurements carried out on various specimens belonging to the genus Apodemus. The three genera studied showed a similar behaviour when compared to the mean δ 18O w values. The slope of the equation calculated for these three genera is significantly different from the slope obtained from Apodemus specimens. Reconsidering the δ 18O w values suggested in the case of Apodemus due to the small number of data available at that time, it seems that these values are too negative by 0.5 to about 1.5‰. If so, the Apodemus equation becomes almost identical to the equation calculated for the new mice values and, consequently, one could conclude that several micromammal genera and species might behave in the same way and obey the same relationship with the mean δ 18O w values. A set of 25 samples of modern reindeer skeletal material from Spitzbergen, Russia and Siberia was also studied with the aim of improving the reindeer isotope equation obtained from a previous study. In fact, the slope of that equation was somehow uncertain due to a rather large range of isotope values obtained from each group of reindeers coming from the same location. The new results confirm such 'anomalous' behaviour already shown by other mammals and probably related to dietary behaviours, water fluxes with the environment and isotopic composition of ingested food and water rather than to imperfect equilibrium conditions with environmental water. However, the equation calculated from both the old and new, statistically more significant, isotope results is not far from the previous one.

Extended fenske-hall calculation of inner-shell binding energies using ( Z + 1)-bazis sets: Sulfur-containing molecules

NASA Astrophysics Data System (ADS)

Zwanziger, Ch.; Zwanziger, H.; Szargan, R.; Reinhold, J.

1981-08-01

It is shown that the S1s and S2p binding energies and their chemical shifts in the molecules H 2S, SO 2, SF 6 and COS obtained with hole-state calculations using an extended Fenske-Hall method are in good agreement with experimental values if mixed ( Z + 1)-basis sets are applied.

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

PubMed Central

2015-01-01

Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile. PMID:26257838

Determination of pKa values of new phenacyl-piperidine derivatives by potentiometric titration method in aqueous medium at room temperature (25±0.5oC).

PubMed

Zafar, Shaista; Akhtar, Shamim; Tariq, Talat; Mushtaq, Noushin; Akram, Arfa; Ahmed, Ahsaan; Arif, Muhammad; Naeem, Sabahat; Anwar, Sana

2014-07-01

Dissociation constant (pKa) of ten novel phenacyl derivatives of piperidine were determined by potentiometric titration method in aqueous medium at room temperature (25 ±0.5°C). The sample solutions were prepared in deionized water with ionic strength 0.01M and titrated with 0.1M NaOH solution. In addition, ΔG values were also calculated. Different prediction software programs were used to calculate pKa values too and compared to the experimentally observed pKa values. The experimental and theoretical values were found in close agreement. The results obtained in this research would help to predict the good absorption of the studied compounds and can be selected as lead molecules for the synthesis of CNS active agents because of their lipophilic nature especially compound VII.

Reduction of Averaging Time for Evaluation of Human Exposure to Radiofrequency Electromagnetic Fields from Cellular Base Stations

NASA Astrophysics Data System (ADS)

Kim, Byung Chan; Park, Seong-Ook

In order to determine exposure compliance with the electromagnetic fields from a base station's antenna in the far-field region, we should calculate the spatially averaged field value in a defined space. This value is calculated based on the measured value obtained at several points within the restricted space. According to the ICNIRP guidelines, at each point in the space, the reference levels are averaged over any 6min (from 100kHz to 10GHz) for the general public. Therefore, the more points we use, the longer the measurement time becomes. For practical application, it is very advantageous to spend less time for measurement. In this paper, we analyzed the difference of average values between 6min and lesser periods and compared it with the standard uncertainty for measurement drift. Based on the standard deviation from the 6min averaging value, the proposed minimum averaging time is 1min.

Accuracy evaluation of distance inverse square law in determining virtual electron source location in Siemens Primus linac.

PubMed

Douk, Hamid Shafaei; Aghamiri, Mahmoud Reza; Ghorbani, Mahdi; Farhood, Bagher; Bakhshandeh, Mohsen; Hemmati, Hamid Reza

2018-01-01

The aim of this study is to evaluate the accuracy of the inverse square law (ISL) method for determining location of virtual electron source ( S Vir ) in Siemens Primus linac. So far, different experimental methods have presented for determining virtual and effective electron source location such as Full Width at Half Maximum (FWHM), Multiple Coulomb Scattering (MCS), and Multi Pinhole Camera (MPC) and Inverse Square Law (ISL) methods. Among these methods, Inverse Square Law is the most common used method. Firstly, Siemens Primus linac was simulated using MCNPX Monte Carlo code. Then, by using dose profiles obtained from the Monte Carlo simulations, the location of S Vir was calculated for 5, 7, 8, 10, 12 and 14 MeV electron energies and 10 cm × 10 cm, 15 cm × 15 cm, 20 cm × 20 cm and 25 cm × 25 cm field sizes. Additionally, the location of S Vir was obtained by the ISL method for the mentioned electron energies and field sizes. Finally, the values obtained by the ISL method were compared to the values resulted from Monte Carlo simulation. The findings indicate that the calculated S Vir values depend on beam energy and field size. For a specific energy, with increase of field size, the distance of S Vir increases for most cases. Furthermore, for a special applicator, with increase of electron energy, the distance of S Vir increases for most cases. The variation of S Vir values versus change of field size in a certain energy is more than the variation of S Vir values versus change of electron energy in a certain field size. According to the results, it is concluded that the ISL method can be considered as a good method for calculation of S Vir location in higher electron energies (14 MeV).

Effect of wear on the burst strength of l-80 steel casing

NASA Astrophysics Data System (ADS)

Irawan, S.; Bharadwaj, A. M.; Temesgen, B.; Karuppanan, S.; Abdullah, M. Z. B.

2015-12-01

Casing wear has recently become one of the areas of research interest in the oil and gas industry especially in extended reach well drilling. The burst strength of a worn out casing is one of the significantly affected mechanical properties and is yet an area where less research is done The most commonly used equations to calculate the resulting burst strength after wear are Barlow, the initial yield burst, the full yield burst and the rupture burst equations. The objective of this study was to estimate casing burst strength after wear through Finite Element Analysis (FEA). It included calculation and comparison of the different theoretical bursts pressures with the simulation results along with effect of different wear shapes on L-80 casing material. The von Misses stress was used in the estimation of the burst pressure. The result obtained shows that the casing burst strength decreases as the wear percentage increases. Moreover, the burst strength value of the casing obtained from the FEA has a higher value compared to the theoretical burst strength values. Casing with crescent shaped wear give the highest burst strength value when simulated under nonlinear analysis.

Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

PubMed

Pliego, Josefredo R; Miguel, Elizabeth L M

2013-05-02

Absolute solvation free energy of the lithium cation in methanol was calculated by the cluster-continuum quasichemical theory of solvation. Clusters with up to five methanol molecules were investigated using X3LYP, MP2, and MP4 methods with DZVP, 6-311+G(2df,2p), TZVPP+diff, and QZVPP+diff basis sets and including the cluster solvation through the PCM and SMD continuum models. Our calculations have determined a value of -118.1 kcal mol(-1) for the solvation free energy of the lithium, in close agreement with a value of -116.6 kcal mol(-1) consistent with the TATB assumption. Using data of solvation and transfer free energy of a pair of ions, electrode potentials and pKa, we have obtained the solvation free energy of 25 ions in methanol. Our analysis leads to a value of -253.6 kcal mol(-1) for the solvation free energy of the proton, which can be compared with the value of -263.5 kcal mol(-1) obtained by Kelly et al. using the cluster pair approximation. Considering that this difference is due to the methanol surface potential, we have estimated that it corresponds to -0.429 V.

Lunar electrical conductivity and magnetic permeability

NASA Technical Reports Server (NTRS)

Dyal, P.; Parkin, C. W.; Daily, W. D.

1975-01-01

Improved analytical techniques are applied to a large Apollo magnetometer data set to yield values of electroconductivity, temperature, magnetic permeability, and iron abundance. Average bulk electroconductivity of the moon is calculated to be .0007 mho/m; a rapid increase with depth to about .003 mho/m within 250 km is indicated. The temperature profile, obtained from the electroconductivity profile for olivine, indicates high lunar temperatures at relatively shallow depths. Magnetic permeability of the moon relative to its environment is calculated to be 1.008 plus or minus .005; a permeability relative to free space of 1.012 plus 0.011, minus 0.008 is obtained. Lunar iron abundances corresponding to this permeability value are 2.5 plus 2.3, minus 1.7 wt% free iron and 5.0-13.5 wt% total iron for a moon composed of a combination of free iron, olivine, and orthopyroxene.

Elastic properties of some transition metal arsenides

NASA Astrophysics Data System (ADS)

Nayak, Vikas; Verma, U. P.; Bisht, P. S.

2018-05-01

The elastic properties of transition metal arsenides (TMAs) have been studied by employing Wien2K package based on density functional theory in the zinc blende (ZB) and rock salt (RS) phase treating valance electron scalar relativistically. Further, we have also treated them non-relativistically to find out the relativistic effect. We have calculated the elastic properties by computing the volume conservative stress tensor for small strains, using the method developed by Charpin. The obtained results are discussed in paper. From the obtained results, it is clear that the values of C11 > C12 and C44 for all the compounds. The values of shear moduli of these compounds are also calculated. The internal parameter for these compounds shows that ZB structures of these compounds have high resistance against bond order. We find that the estimated elastic constants are in good agreement with the available data.

Organic carbonates: experiment and ab initio calculations for prediction of thermochemical properties.

PubMed

Verevkin, Sergey P; Emel'yanenko, Vladimir N; Kozlova, Svetlana A

2008-10-23

This work has been undertaken in order to obtain data on thermodynamic properties of organic carbonates and to revise the group-additivity values necessary for predicting their standard enthalpies of formation and enthalpies of vaporization. The standard molar enthalpies of formation of dibenzyl carbonate, tert-butyl phenyl carbonate, and diphenyl carbonate were measured using combustion calorimetry. Molar enthalpies of vaporization of these compounds were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. Molar enthalpy of sublimation of diphenyl carbonate was measured in the same way. Ab initio calculations of molar enthalpies of formation of organic carbonates have been performed using the G3MP2 method, and results are in excellent agreement with the available experiment. Then the group-contribution method has been developed to predict values of the enthalpies of formation and enthalpies of vaporization of organic carbonates.

Decreasing Kd uncertainties through the application of thermodynamic sorption models.

PubMed

Domènech, Cristina; García, David; Pękala, Marek

2015-09-15

Radionuclide retardation processes during transport are expected to play an important role in the safety assessment of subsurface disposal facilities for radioactive waste. The linear distribution coefficient (Kd) is often used to represent radionuclide retention, because analytical solutions to the classic advection-diffusion-retardation equation under simple boundary conditions are readily obtainable, and because numerical implementation of this approach is relatively straightforward. For these reasons, the Kd approach lends itself to probabilistic calculations required by Performance Assessment (PA) calculations. However, it is widely recognised that Kd values derived from laboratory experiments generally have a narrow field of validity, and that the uncertainty of the Kd outside this field increases significantly. Mechanistic multicomponent geochemical simulators can be used to calculate Kd values under a wide range of conditions. This approach is powerful and flexible, but requires expert knowledge on the part of the user. The work presented in this paper aims to develop a simplified approach of estimating Kd values whose level of accuracy would be comparable with those obtained by fully-fledged geochemical simulators. The proposed approach consists of deriving simplified algebraic expressions by combining relevant mass action equations. This approach was applied to three distinct geochemical systems involving surface complexation and ion-exchange processes. Within bounds imposed by model simplifications, the presented approach allows radionuclide Kd values to be estimated as a function of key system-controlling parameters, such as the pH and mineralogy. This approach could be used by PA professionals to assess the impact of key geochemical parameters on the variability of radionuclide Kd values. Moreover, the presented approach could be relatively easily implemented in existing codes to represent the influence of temporal and spatial changes in geochemistry on Kd values. Copyright © 2015 Elsevier B.V. All rights reserved.

Comparative evaluation of different methods for calculation of cerebral blood flow (CBF) in nonanesthetized rabbits

DOE Office of Scientific and Technical Information (OSTI.GOV)

Angelini, G.; Lanza, E.; Rozza Dionigi, A.

1983-05-01

The measurement of cerebral blood flow (CBF) by the extracranial detection of the radioactivity of /sup 133/Xe injected into an internal carotid artery has proved to be of considerable value for the investigation of cerebral circulation in conscious rabbits. Methods are described for calculating CBF from the curves of clearance of /sup 133/Xe, and include exponential analysis (two-component model), initial slope, and stochastic method. The different methods of curve analysis were compared in order to evaluate the fitness with the theoretical model. The initial slope and stochastic methods, compared with the biexponential model, underestimate the CBF by 35% and 46%more » respectively. Furthermore, the validity of recording the clearance curve for 10 min was tested by comparing these CBF values with those obtained from the whole curve. CBF values calculated with the shortened procedure are overestimated by 17%. A correlation exists between the ''10 min'' CBF values and the CBF calculated from the whole curve; in spite of that, the values are not accurate for limited animal populations or for single animals. The extent of the two main compartments into which the CBF is divided was also measured. There is no correlation between CBF values and the extent of the relative compartment. This fact suggests that these two parameters correspond to different biological entities.« less

Self-diffusion and conductivity in an ultracold strongly coupled plasma: Calculation by the method of molecular dynamics

NASA Astrophysics Data System (ADS)

Zelener, B. B.; Zelener, B. V.; Manykin, E. A.; Bronin, S. Ya; Bobrov, A. A.; Khikhlukha, D. R.

2018-01-01

We present results of calculations by the method of molecular dynamics of self-diffusion and conductivity of electron and ion components of ultracold plasma in a comparison with available theoretical and experimental data. For the ion self-diffusion coefficient, good agreement was obtained with experiments on ultracold plasma. The results of the calculation of self-diffusion also agree well with other calculations performed for the same values of the coupling parameter, but at high temperatures. The difference in the results of the conductivity calculations on the basis of the current autocorrelation function and on the basis of the diffusion coefficient is discussed.

The pH dependent Raman spectroscopic study of caffeine

NASA Astrophysics Data System (ADS)

Kang, Jian; Gu, Huaimin; Zhong, Liang; Hu, Yongjun; Liu, Fang

2011-02-01

First of all the surface enhanced Raman spectroscopy (SERS) and normal Raman spectra of caffeine aqueous solution were obtained at different pH values. In order to obtain the detailed vibrational assignments of the Raman spectroscopy, the geometry of caffeine molecule was optimized by density functional theory (DFT) calculation. By comparing the SERS of caffeine with its normal spectra at different pH values; it is concluded that pH value can dramatically affect the SERS of caffeine, but barely affect the normal Raman spectrum of caffeine aqueous solution. It can essentially affect the reorientation of caffeine molecule to the Ag colloid surface, but cannot impact the vibration of functional groups and chemical bonds in caffeine molecule.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

Calculation of effective plutonium cross sections and check against the oscillation experiment CESAR-II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schaal, H.; Bernnat, W.

1987-10-01

For calculations of high-temperature gas-cooled reactors with low-enrichment fuel, it is important to know the plutonium cross sections accurately. Therefore, a calculational method was developed, by which the plutonium cross-section data of the ENDF/B-IV library can be examined. This method uses zero- and one-dimensional neutron transport calculations to collapse the basic data into one-group cross sections, which then can be compared with experimental values obtained from integral tests. For comparison the data from the critical experiment CESAR-II of the Centre d'Etudes Nucleaires, Cadarache, France, were utilized.

Relationship between δ 18O values for skeletal apatite from reindeer and foxes and yearly mean δ 18O values of environmental water

NASA Astrophysics Data System (ADS)

Iacumin, Paola; Longinelli, Antonio

2002-07-01

The oxygen isotope composition of bone and tooth phosphate of 50 fox specimens and 30 reindeer specimens from various locations with different climatic and environmental conditions was measured. The existing relationship between these values and the mean oxygen isotope composition of local meteoric water has been calculated. In the case of foxes, specimens belonging to two genera ( Vulpes and Alopex) and three different species were measured. The samples fit a straight line whose equation can be used for paleoclimatological studies either in Arctic or in temperate regions. For reindeer ( Rangifer), a relatively large range of isotopic values was obtained from each location, suggesting imperfect equilibrium conditions with environmental water. The calculated equation can be used for semi-quantitative information on local paleowaters at high latitudes only.

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids.

PubMed

Holmes, Sean T; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

2015-11-10

Calculations of the principal components of magnetic-shielding tensors in crystalline solids require the inclusion of the effects of lattice structure on the local electronic environment to obtain significant agreement with experimental NMR measurements. We assess periodic (GIPAW) and GIAO/symmetry-adapted cluster (SAC) models for computing magnetic-shielding tensors by calculations on a test set containing 72 insulating molecular solids, with a total of 393 principal components of chemical-shift tensors from 13C, 15N, 19F, and 31P sites. When clusters are carefully designed to represent the local solid-state environment and when periodic calculations include sufficient variability, both methods predict magnetic-shielding tensors that agree well with experimental chemical-shift values, demonstrating the correspondence of the two computational techniques. At the basis-set limit, we find that the small differences in the computed values have no statistical significance for three of the four nuclides considered. Subsequently, we explore the effects of additional DFT methods available only with the GIAO/cluster approach, particularly the use of hybrid-GGA functionals, meta-GGA functionals, and hybrid meta-GGA functionals that demonstrate improved agreement in calculations on symmetry-adapted clusters. We demonstrate that meta-GGA functionals improve computed NMR parameters over those obtained by GGA functionals in all cases, and that hybrid functionals improve computed results over the respective pure DFT functional for all nuclides except 15N.

SU-F-T-220: Validation of Hounsfield Unit-To-Stopping Power Ratio Calibration Used for Dose Calculation in Proton Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polf, J; Chung, H; Langen, K

Purpose: To validate the stoichiometric calibration of the Hounsfield Unit (HU) to Stopping Power Ratio (SPR) calibration used to commission a commercial treatment planning system (TPS) for proton radiotherapy dose calculation. Methods and Materials: The water equivalent thickness (WET) of several individual pig tissues (lung, fat, muscle, liver, intestine, rib, femur), mixed tissue samples (muscle/rib, ice/femur, rib/air cavity/muscle), and an intact pig head were measured with a multi-layer ionization chamber (MLIC). A CT scan of each sample was obtained and imported into a commercial TPS. The WET calculated by the TPS for each tissue sample was compared to the measuredmore » WET value to determine the accuracy of the HU-to-SPR calibration curve used by the TPS to calculate dose. Results: The WET values calculated by the TPS showed good agreement (< 2.0%) with the measured values for bone and all soft tissues except fat (3.1% difference). For the mixed tissue samples and the intact pig head measurements, the difference in the TPS and measured WET values all agreed to within 3.5%. In addition, SPR values were calculated from the measured WET of each tissue, and compared to SPR values of reference tissues from ICRU 46 used to generate the HU-to-SPR calibration for the TPS. Conclusion: For clinical scenarios where the beam passes through multiple tissue types and its path is dominated by soft tissues, we believe using an uncertainty of 3.5% of the planned beam range is acceptable to account for uncertainties in the TPS WET determination.« less

ANALYSIS OF THE MOMENTS METHOD EXPERIMENT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kloster, R.L.

1959-09-01

Monte Cario calculations show the effects of a plane water-air boundary on both fast neutron and gamma dose rates. Multigroup diffusion theory calculation for a reactor source shows the effects of a plane water-air boundary on thermal neutron dose rate. The results of Monte Cario and multigroup calculations are compared with experimental values. The predicted boundary effect for fast neutrons of 7.3% agrees within 16% with the measured effect of 6.3%. The gamma detector did not measure a boundary effect because it lacked sensitivity at low energies. However, the effect predicted for gamma rays of 5 to 10% is asmore » large as that for neutrons. An estimate of the boundary effect for thermal neutrons from a PoBe source is obtained from the results of muitigroup diffusion theory calcuiations for a reactor source. The calculated boundary effect agrees within 13% with the measured values. (auth)« less

Electronic, elastic and optical properties of divalent (R+2X) and trivalent (R+3X) rare earth monochalcogenides

NASA Astrophysics Data System (ADS)

Kumar, V.; Chandra, S.; Singh, J. K.

2017-08-01

Based on plasma oscillations theory of solids, simple relations have been proposed for the calculation of bond length, specific gravity, homopolar energy gap, heteropolar energy gap, average energy gap, crystal ionicity, bulk modulus, electronic polarizability and dielectric constant of rare earth divalent R+2X and trivalent R+3X monochalcogenides. The specific gravity of nine R+2X, twenty R+3X, and bulk modulus of twenty R+3X monochalcogenides have been calculated for the first time. The calculated values of all parameters are compared with the available experimental and the reported values. A fairly good agreement has been obtained between them. The average percentage deviation of two parameters: bulk modulus and electronic polarizability for which experimental data are known, have also been calculated and found to be better than the earlier correlations.

Vortex Rings Generated by a Shrouded Hartmann-Sprenger Tube

NASA Technical Reports Server (NTRS)

DeLoof, Richard L. (Technical Monitor); Wilson, Jack

2005-01-01

The pulsed flow emitted from a shrouded Hartmann-Sprenger tube was sampled with high-frequency pressure transducers and with laser particle imaging velocimetry, and found to consist of a train of vortices. Thrust and mass flow were also monitored using a thrust plate and orifice, respectively. The tube and shroud lengths were altered to give four different operating frequencies. From the data, the radius, velocity, and circulation of the vortex rings was obtained. Each frequency corresponded to a different length to diameter ratio of the pulse of air leaving the driver shroud. Two of the frequencies had length to diameter ratios below the formation number, and two above. The formation number is the value of length to diameter ratio below which the pulse converts to a vortex ring only, and above which the pulse becomes a vortex ring plus a trailing jet. A modified version of the slug model of vortex ring formation was used to compare the observations with calculated values. Because the flow exit area is an annulus, vorticity is shed at both the inner and outer edge of the jet. This results in a reduced circulation compared with the value calculated from slug theory accounting only for the outer edge. If the value of circulation obtained from laser particle imaging velocimetry is used in the slug model calculation of vortex ring velocity, the agreement is quite good. The vortex ring radius, which does not depend on the circulation, agrees well with predictions from the slug model.

Adsorption of water vapour and the specific surface area of arctic zone soils (Spitsbergen)

NASA Astrophysics Data System (ADS)

Cieśla, Jolanta; Sokołowska, Zofia; Witkowska-Walczak, Barbara; Skic, Kamil

2018-01-01

Water vapour/nitrogen adsorption were investigated and calculated the specific surface areas of arctic-zone soil samples (Turbic Cryosols) originating from different micro-relief forms (mud boils, cell forms and sorted circles) and from different depths. For the characterisation of the isotherms obtained for arctic soils, the Brunauer-Emmet-Teller model was then compared with the two other models (Aranovich-Donohue and Guggenheim-Anderson-de Boer) which were developed from Brunauer-Emmet-Teller. Specific surface area was calculated using the Brunauer-Emmet-Teller model at p p0-1 range of 0.05-0.35 for the water vapour desorption and nitrogen adsorption isotherms. The values of total specific surface area were the highest in Cryosols on mud boils, lower on cell forms, and the lowest on sorted circles. Such tendency was observed for the results obtained by both the water vapour and nitrogen adsorption. The differences in the values of specific surface area at two investigated layers were small. High determination coefficients were obtained for relationships between the specific surface areas and contents of clay and silt fraction in Cryosols. No statistically significant correlation between the total carbon amount and the values of specific surface area in Cryosols has been found.

Impact of the ozone monitoring instrument row anomaly on the long-term record of aerosol products

NASA Astrophysics Data System (ADS)

Torres, Omar; Bhartia, Pawan K.; Jethva, Hiren; Ahn, Changwoo

2018-05-01

Since about three years after the launch the Ozone Monitoring Instrument (OMI) on the EOS-Aura satellite, the sensor's viewing capability has been affected by what is believed to be an internal obstruction that has reduced OMI's spatial coverage. It currently affects about half of the instrument's 60 viewing positions. In this work we carry out an analysis to assess the effect of the reduced spatial coverage on the monthly average values of retrieved aerosol optical depth (AOD), single scattering albedo (SSA) and the UV Aerosol Index (UVAI) using the 2005-2007 three-year period prior to the onset of the row anomaly. Regional monthly average values calculated using viewing positions 1 through 30 were compared to similarly obtained values using positions 31 through 60, with the expectation of finding close agreement between the two calculations. As expected, mean monthly values of AOD and SSA obtained with these two scattering-angle dependent subsets of OMI observations agreed over regions where carbonaceous or sulphate aerosol particles are the predominant aerosol type. However, over arid regions, where desert dust is the main aerosol type, significant differences between the two sets of calculated regional mean values of AOD were observed. As it turned out, the difference in retrieved desert dust AOD between the scattering-angle dependent observation subsets was due to the incorrect representation of desert dust scattering phase function. A sensitivity analysis using radiative transfer calculations demonstrated that the source of the observed AOD bias was the spherical shape assumption of desert dust particles. A similar analysis in terms of UVAI yielded large differences in the monthly mean values for the two sets of calculations over cloudy regions. On the contrary, in arid regions with minimum cloud presence, the resulting UVAI monthly average values for the two sets of observations were in very close agreement. The discrepancy under cloudy conditions was found to be caused by the parameterization of clouds as opaque Lambertian reflectors. When properly accounting for cloud scattering effects using Mie theory, the observed UVAI angular bias was significantly reduced. The analysis discussed here has uncovered important algorithmic deficiencies associated with the model representation of the angular dependence of scattering effects of desert dust aerosols and cloud droplets. The resulting improvements in the handling of desert dust and cloud scattering have been incorporated in an improved version of the OMAERUV algorithm.

3-D lithospheric structure and regional/residual Bouguer anomalies in the Arabia-Eurasia collision (Iran)

NASA Astrophysics Data System (ADS)

Jiménez-Munt, I.; Fernãndez, M.; Saura, E.; Vergés, J.; Garcia-Castellanos, D.

2012-09-01

The aim of this work is to propose a first-order estimate of the crustal and lithospheric mantle geometry of the Arabia-Eurasia collision zone and to separate the measured Bouguer anomaly into its regional and local components. The crustal and lithospheric mantle structure is calculated from the geoid height and elevation data combined with thermal analysis. Our results show that Moho depth varies from ˜42 km at the Mesopotamian-Persian Gulf foreland basin to ˜60 km below the High Zagros. The lithosphere is thicker beneath the foreland basin (˜200 km) and thinner underneath the High Zagros and Central Iran (˜140 km). Most of this lithospheric mantle thinning is accommodated under the Zagros mountain belt coinciding with the suture between two different mantle domains on the Sanandaj-Sirjan Zone. The regional gravity field is obtained by calculating the gravimetric response of the 3-D crustal and lithospheric mantle structure obtained by combining elevation and geoid data. The calculated regional Bouguer anomaly differs noticeably from those obtained by filtering or just isostatic methods. The residual gravity anomaly, obtained by subtraction of the regional components to the measured field, is analyzed in terms of the dominating upper crustal structures. Deep basins and areas with salt deposits are characterized by negative values (˜-20 mGal), whereas the positive values are related to igneous and ophiolite complexes and shallow basement depths (˜20 mGal).

[Can the local energy minimization refine the PDB structures of different resolution universally?].

PubMed

Godzi, M G; Gromova, A P; Oferkin, I V; Mironov, P V

2009-01-01

The local energy minimization was statistically validated as the refinement strategy for PDB structure pairs of different resolution. Thirteen pairs of structures with the only difference in resolution were extracted from PDB, and the structures of 11 identical proteins obtained by different X-ray diffraction techniques were represented. The distribution of RMSD value was calculated for these pairs before and after the local energy minimization of each structure. The MMFF94 field was used for energy calculations, and the quasi-Newton method was used for local energy minimization. By comparison of these two RMSD distributions, the local energy minimization was proved to statistically increase the structural differences in pairs so that it cannot be used for refinement purposes. To explore the prospects of complex refinement strategies based on energy minimization, randomized structures were obtained by moving the initial PDB structures as far as the minimized structures had been moved in a multidimensional space of atomic coordinates. For these randomized structures, the RMSD distribution was calculated and compared with that for minimized structures. The significant differences in their mean values proved the energy surface of the protein to have only few minima near the conformations of different resolution obtained by X-ray diffraction for PDB. Some other results obtained by exploring the energy surface near these conformations are also presented. These results are expected to be very useful for the development of new protein refinement strategies based on energy minimization.

Microscopic calculations of the characteristics of radiative nuclear reactions for double-magic nuclei

NASA Astrophysics Data System (ADS)

Achakovskiy, Oleg; Kamerdzhiev, Sergei; Tselyaev, Victor; Shitov, Mikhail

2016-01-01

The neutron capture cross sections and average radiative widths Γγ of neutron resonances for two double-magic nuclei 132Sn and 208Pb have been calculated using the microscopic photon strength functions (PSF), which were obtained within the microscopic self-consistent version of the extended theory of finite Fermi systems in the time blocking approximation. For the first time, the microscopic PSFs have been obtained within the fully self-consistent approach with exact accounting for the single particle continuum (for 208Pb). The approach includes phonon coupling effects in addition to the standard RPA approach. The known Skyrme force has been used. The calculations of nuclear reaction characteristics have been performed with the EMPIRE 3.1 nuclear reaction code. Here, three nuclear level density (NLD) models have been used: the so-called phenomenological GSM, the EMPIRE specific (or Enhanced GSM) and the microscopical combinatorial HFB NLD models. For both considered characteristics we found a significant disagreement between the results obtained with the GSM and HFB NLD models. For 208Pb, a reasonable agreement has been found with systematic for the Γγ values with HFB NLD and with the experimental data for the HFB NLD average resonance spacing D0, while for these two quantities the differences between the values obtained with GSM and HFB NLD are of several orders of magnitude. The discrepancies between the results with the phenomenological EGLO PSF and microscopic RPA or TBA are much less for the same NLD model.

A group electronegativity equalization scheme including external potential effects.

PubMed

Leyssens, Tom; Geerlings, Paul; Peeters, Daniel

2006-07-20

By calculating the electron affinity and ionization energy of different functional groups, CCSD electronegativity values are obtained, which implicitly account for the effect of the molecular environment. This latter is approximated using a chemically justified point charge model. On the basis of Sanderson's electronegativity equalization principle, this approach is shown to lead to reliable "group in molecule" electronegativities. Using a slight adjustment of the modeled environment and first-order principles, an electronegativity equalization scheme is obtained, which implicitly accounts for the major part of the external potential effect. This scheme can be applied in a predictive manner to estimate the charge transfer between two functional groups, without having to rely on cumbersome calibrations. A very satisfactory correlation is obtained between these charge transfers and those obtained from an ab initio calculation of the entire molecule.

Diffusion coefficients in systems with inclusion compounds. 1. alpha. -Cyclodextrin-L-phenylalanine-water at 25 degree C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paduano, L.; Sartorio, R.; Vitagliano, V.

Diffusion coefficients in the ternary system {alpha}-cyclodextrin (at one concentration)-L-phenylalanine (at four concentrations)-water have been measured by using the Gouy interferometric technique. The effect of the inclusion equilibrium on the cross-term diffusion coefficients was observed. The measured diffusion coefficients in the ternary systems were used to calculate values of the binding constants. These values are in good agreement with the value obtained from calorimetric studies.

NOTE: Monte Carlo evaluation of kerma in an HDR brachytherapy bunker

NASA Astrophysics Data System (ADS)

Pérez-Calatayud, J.; Granero, D.; Ballester, F.; Casal, E.; Crispin, V.; Puchades, V.; León, A.; Verdú, G.

2004-12-01

In recent years, the use of high dose rate (HDR) after-loader machines has greatly increased due to the shift from traditional Cs-137/Ir-192 low dose rate (LDR) to HDR brachytherapy. The method used to calculate the required concrete and, where appropriate, lead shielding in the door is based on analytical methods provided by documents published by the ICRP, the IAEA and the NCRP. The purpose of this study is to perform a more realistic kerma evaluation at the entrance maze door of an HDR bunker using the Monte Carlo code GEANT4. The Monte Carlo results were validated experimentally. The spectrum at the maze entrance door, obtained with Monte Carlo, has an average energy of about 110 keV, maintaining a similar value along the length of the maze. The comparison of results from the aforementioned values with the Monte Carlo ones shows that results obtained using the albedo coefficient from the ICRP document more closely match those given by the Monte Carlo method, although the maximum value given by MC calculations is 30% greater.

Design of Raft Foundations for High-Rise Buildings on Jointed Rock

NASA Astrophysics Data System (ADS)

Justo, J. L.; García-Núñez, J.-C.; Vázquez-Boza, M.; Justo, E.; Durand, P.; Azañón, J. M.

2014-07-01

This paper presents calculations of displacements and bending moments in a 2-m-thick reinforced-concrete foundation slab using three-dimensional finite-element software. A preliminary paper was presented by Justo et al. (Rock Mech Rock Eng 43:287-304, 2010). The slab is the base of a tower of 137 m height above foundation, supported on jointed and partly weathered basalt and scoria. Installation of rod extensometers at different depths below foundation allowed comparison between measured displacements and displacements calculated using moduli obtained from rock classification systems and three material models: elastic, Mohr-Coulomb and hardening (H). Although all three material models can provide acceptable results, the H model is preferable when there are unloading processes. Acceptable values of settlement may be achieved with medium meshing and an approximate distribution of loads. The absolute values of negative bending moments (tensions below) increase as the rock mass modulus decreases or when the mesh is refined. The paper stresses the importance of adequately representing the details of the distribution of loads and the necessity for fine meshing to obtain acceptable values of bending moments.

Room temperature current-voltage (I-V) characteristics of Ag/InGaN/n-Si Schottky barrier diode

NASA Astrophysics Data System (ADS)

Erdoğan, Erman; Kundakçı, Mutlu

2017-02-01

Metal-semiconductors (MSs) or Schottky barrier diodes (SBDs) have a significant potential in the integrated device technology. In the present paper, electrical characterization of Ag/InGaN/n-Si Schottky diode have been systematically carried out by simple Thermionic method (TE) and Norde function based on the I-V characteristics. Ag ohmic and schottky contacts are deposited on InGaN/n-Si film by thermal evaporation technique under a vacuum pressure of 1×10-5 mbar. Ideality factor, barrier height and series resistance values of this diode are determined from I-V curve. These parameters are calculated by TE and Norde methods and findings are given in a comparetive manner. The results show the consistency for both method and also good agreement with other results obtained in the literature. The value of ideality factor and barrier height have been determined to be 2.84 and 0.78 eV at room temperature using simple TE method. The value of barrier height obtained with Norde method is calculated as 0.79 eV.

Population inversion calculations using near resonant charge exchange as a pumping mechanism

NASA Technical Reports Server (NTRS)

Chubb, D. L.; Rose, J. R.

1972-01-01

Near resonance charge exchange between ions of a large ionization potential gas such as helium or neon and vapors of metals such as zinc, cadmium, selenium, or tellurium has produced laser action in the metal ion gas. The possibility of obtaining population inversions in near resonant charge exchange systems (Xe-Ca, Xe-Mg, Xe-Sr, Xe-Ba, Ar-Mg, N-Ca) was investigated. The analysis is an initial value problem that utilizes rate equations for the densities of relevant levels of the laser gas (Ca, Ba, Mg, or Sr) and an electron energy equation. Electron excitation rates are calculated using the Bohr-Thomson approximation for the cross section. Approximations to experimental values of the electron ionization cross section and the ion-atom charge exchange cross section are used. Preliminary results have been obtained for the Ca-Xe system and show that it is possible to obtain gains greater than 10 to the 14th power/m with inversion times up to 8x10 to the minus 7th power second. A possible charge exchange laser system using a MPD arc plasma accelerator is also described.

Atmospheric water vapor: Distribution and Empirical estimation in the atmosphere of Thailand

NASA Astrophysics Data System (ADS)

Phokate, S.

2017-09-01

Atmospheric water vapor is a crucial component of the Earth’s atmosphere, which is shown by precipitable water vapor. It is calculated from the upper air data. In Thailand, the data were collected from four measuring stations located in Chiang Mai, Ubon Ratchathani, Bangkok, and Songkhla during the years 1998-2013. The precipitable water vapor obtained from this investigation were used to define an empirical model associated with the vapor pressure, which is a surface data at the same stations. The result shows that the relationship has a relatively high level of reliability. The precipitable water vapor obtained from the upper air data is nearly equal to the value from the model. The model was used to calculate the precipitable water vapor from the surface data 85 stations across the country. The result shows that seasonal change of the precipitable water vapor was low in the dry season (November-April) and high in the rainy season (May-October). In addition, precipitable water vapor varies along the latitudes of the stations. The high value obtains for low latitudes, but it is low for high latitudes.

Excitation of the 6p7s {sup 3}P{sub 0,1} states of Pb atoms by electron impact: Differential and integrated cross sections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Milisavljevic, S.; Rabasovic, M. S.; Sevic, D.

2007-08-15

Experimental measurements of electron impact excitation of the 6p7s {sup 3}P{sub 0,1} states of Pb atoms have been made at incident electron energies E{sub 0}=10, 20, 40, 60, 80, and 100 eV and scattering angles from 10 deg. to 150 deg. In addition, relativistic distorted-wave calculations have been carried out at these energies. The data obtained include the differential (DCS), integral (Q{sub I}), momentum transfer (Q{sub M}), and viscosity (Q{sub V}) cross sections. Absolute values for the differential cross sections have been obtained by normalizing the relative DCSs at 10 deg. to the experimental DCS values of [S. Milisavljevic, M.more » S. Rabasovic, D. Sevic, V. Pejcev, D. M. Filipovic, L. Sharma, R. Srivastava, A. D. Stauffer, and B. P. Marinkovic, Phys. Rev. A 75, 052713 (2007)]. The integrated cross sections were determined by numerical integration of the absolute DCSs. The experimental results have been compared with the corresponding calculations and good agreement is obtained.« less

The multistate impact parameter method for molecular charge exchange in nitrogen

NASA Technical Reports Server (NTRS)

Ioup, J. W.

1980-01-01

The multistate impact parameter method is applied to the calculation of total cross sections for low energy change transfer between nitrogen ions and nitrogen molecules. Experimental data showing the relationships between total cross section and ion energy for various pressures and electron ionization energies were obtained. Calculated and experimental cross section values from the work are compared with the experimental and theoretical results of other investigators.

Thermodynamic and transport properties of air/water mixtures

NASA Technical Reports Server (NTRS)

Fessler, T. E.

1981-01-01

Subroutine WETAIR calculates properties at nearly 1,500 K and 4,500 atmospheres. Necessary inputs are assigned values of combinations of density, pressure, temperature, and entropy. Interpolation of property tables obtains dry air and water (steam) properties, and simple mixing laws calculate properties of air/water mixture. WETAIR is used to test gas turbine engines and components operating in relatively humid air. Program is written in SFTRAN and FORTRAN.

Extending, and repositioning, a thermochemical ladder: high-level quantum chemical calculations on the sodium cation affinity scale.

PubMed

Bloomfield, Jolyon; Davies, Erin; Gatt, Phillip; Petrie, Simon

2006-01-26

High-level ab initio quantum chemical calculations, at the CP-dG2thaw level of theory, are reported for coordination of Na+ to a wide assortment of small organic and inorganic ligands. The ligands range in size from H to C6H6, and include 22 of the ligands for which precise relative sodium ion binding free energies have been determined by recent Fourier transform ion cyclotron resonance and guided ion beam studies. Agreement with the relative experimental values is excellent (+/-1.1 kJ mol(-1)), and agreement with the absolute scale (obtained when these relative values are pegged to the CH3NH2 "anchor" value measured in a high-pressure mass spectrometric study) is only marginally poorer, with CP-dG2thaw values exceeding the absolute experimental DeltaG(298) values by an average of 2.1 kJ mol(-1). The excellent agreement between experiment and the CP-dG2thaw technique also suggests that the additional 97 ligands surveyed here (which, in many cases, are not readily susceptible to laboratory investigation) can also be reliably fitted to the existing experimental scale. However, while CP-dG2thaw and the experimental ladder are in close accord, a small set of higher level ab initio calculations on sodium ion/ligand complexes (including several values obtained here using the W1 protocol) suggests that the CP-dG2thaw values are themselves too low by approximately 2.5 kJ mol(-1), thereby implying that the accepted laboratory values are typically 4.6 kJ mol(-1) too low. The present work also highlights the importance of Na+/ligand binding energy determinations (whether by experimental or theoretical approaches) on a case-by-case basis: trends in increasing binding energy along homologous series of compounds are not reliably predictable, nor are binding site preferences or chelating tendencies in polyfunctional compounds.

Experimentally-based ExB drifts in the DIII-D divertor and SOL calculated from integration of Ohm's law using Thomson scattering measurements of T e and n e

DOE PAGES

Stangeby, Peter C.; Elder, J. David; McLean, Adam G.; ...

2017-03-27

We calculated the 2D spatial distributions of cross field drift velocities from 2D Thomson scattering measurements of T e and n e in the divertor and SOL of DIII-D. In contrast with the method that has been used on DIII-D where the 2D distribution of plasma potential V plasma is obtained from measurements of the probe floating potential of reciprocating probes, the present method does not require insertion of a probe into the plasma and can therefore be used in high power discharges. Furthermore, the 2D spatial distribution of V plasma is calculated from Ohm’s Law for the parallel electricmore » field E || along each flux tube, E || s || = -1.71dT e/ds || - T e/n edn e/ds ||, where the Thomson scattering values of T e and n e are used. To within a constant of integration, V plasma is obtained by integrating E || along the flux-tubes (field lines); the constant is obtained for each flux tube using the sheath drop at the target calculated from the characteristic of Langmuir probes built into the divertor tiles. The 2D distributions of E./01/2 = -dV4/ds./01/2, E452510/2 = -dV4/ds452510/2, v789 452510/2 = E./01/2/B and v789 ./01/2 = E452510/2/B are then calculated as well as the particle drift flux densities Γ789 452510/2 = nv789 452510/2 and Γ789 ./01/2 = nv789 ./01/2 for electrons, fuel ions and impurity ions, using the appropriate values of particle density, n.« less

Kinetic parameters of the GUINEVERE reference configuration in VENUS-F reactor obtained from a pile noise experiment using Rossi and Feynman methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Geslot, Benoit; Pepino, Alexandra; Blaise, Patrick

A pile noise measurement campaign has been conducted by the CEA in the VENUS-F reactor (SCK-CEN, Mol Belgium) in April 2011 in the reference critical configuration of the GUINEVERE experimental program. The experimental setup made it possible to estimate the core kinetic parameters: the prompt neutron decay constant, the delayed neutron fraction and the generation time. A precise assessment of these constants is of prime importance. In particular, the effective delayed neutron fraction is used to normalize and compare calculated reactivities of different subcritical configurations, obtained by modifying either the core layout or the control rods position, with experimental onesmore » deduced from the analysis of measurements. This paper presents results obtained with a CEA-developed time stamping acquisition system. Data were analyzed using Rossi-α and Feynman-α methods. Results were normalized to reactor power using a calibrated fission chamber with a deposit of Np-237. Calculated factors were necessary to the analysis: the Diven factor was computed by the ENEA (Italy) and the power calibration factor by the CNRS/IN2P3/LPC Caen. Results deduced with both methods are consistent with respect to calculated quantities. Recommended values are given by the Rossi-α estimator, that was found to be the most robust. The neutron generation time was found equal to 0.438 ± 0.009 μs and the effective delayed neutron fraction is 765 ± 8 pcm. Discrepancies with the calculated value (722 pcm, calculation from ENEA) are satisfactory: -5.6% for the Rossi-α estimate and -2.7% for the Feynman-α estimate. (authors)« less

Experimentally-based ExB drifts in the DIII-D divertor and SOL calculated from integration of Ohm's law using Thomson scattering measurements of T e and n e

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stangeby, Peter C.; Elder, J. David; McLean, Adam G.

We calculated the 2D spatial distributions of cross field drift velocities from 2D Thomson scattering measurements of T e and n e in the divertor and SOL of DIII-D. In contrast with the method that has been used on DIII-D where the 2D distribution of plasma potential V plasma is obtained from measurements of the probe floating potential of reciprocating probes, the present method does not require insertion of a probe into the plasma and can therefore be used in high power discharges. Furthermore, the 2D spatial distribution of V plasma is calculated from Ohm’s Law for the parallel electricmore » field E || along each flux tube, E || s || = -1.71dT e/ds || - T e/n edn e/ds ||, where the Thomson scattering values of T e and n e are used. To within a constant of integration, V plasma is obtained by integrating E || along the flux-tubes (field lines); the constant is obtained for each flux tube using the sheath drop at the target calculated from the characteristic of Langmuir probes built into the divertor tiles. The 2D distributions of E./01/2 = -dV4/ds./01/2, E452510/2 = -dV4/ds452510/2, v789 452510/2 = E./01/2/B and v789 ./01/2 = E452510/2/B are then calculated as well as the particle drift flux densities Γ789 452510/2 = nv789 452510/2 and Γ789 ./01/2 = nv789 ./01/2 for electrons, fuel ions and impurity ions, using the appropriate values of particle density, n.« less

Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

DOE PAGES

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; ...

2016-08-05

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K 0 = 12.6 ± 1.4 GP and K 0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values formore » the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P) T = -7.0 ± 2.0 × 10 -5 K -1 GPa -1, and temperature derivative of the bulk modulus (∂K T/∂T) P = -1.1 × 10 -2 GPa K -1. From these EOS parameters, we calculate heat capacit at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which is in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine C V, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.« less

Equation of state and thermodynamic Gruneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2 dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within th resolution of the present diffraction data, our results do not reveal evidence for a pressureinduce structural phase transition near 2 GPa, previously observed in several vibrationa spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fi using the third-order Birch–Murnaghan equation of state (EOS) yields K 0 = 12.6 ± 1.4 GP and K 0 = 11.3 ± 2.1 for the α-phase of FOX-7, which are in good agreement with recentl reported values formore » the deuterated sample, indicating that the effect of hydrogen–deuteriu substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is als obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity (∂α/∂P) T = -7.0 ± 2.0 × 10 -5 K -1 GPa -1, and temperature derivative of the bulk modulus (∂K T/∂T) P = -1.1 × 10 -2 GPa K -1. From these EOS parameters, we calculate heat capacit at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function o temperature. At ambient conditions, the calculated γTH is 1.055, which is in good agreemen with the value (1.09) previously obtained from density functional theory (DFT). The obtaine C V, however, is 13% larger than that calculated from the first-principles calculations indicating that the dispersion correction in the DFT calculations may need to be furthe improved for describing intermolecular interactions of molecular crystals.« less

Oxygen self-diffusion mechanisms in monoclinic Zr O2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

2018-01-01

In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in Zr O2 -related devices and parametrization for continuum transport modeling.

An analytical approach to obtaining JWL parameters from cylinder tests

NASA Astrophysics Data System (ADS)

Sutton, B. D.; Ferguson, J. W.; Hodgson, A. N.

2017-01-01

An analytical method for determining parameters for the JWL Equation of State from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated pressure-relative volume (p-Vr) curves agree with those produced by hydro-code modelling. The average calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-relative volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-Vr curve. The calculated energy is within 1.6% of that predicted by the model.

Independent-Trajectory Thermodynamic Integration: a practical guide to protein-drug binding free energy calculations using distributed computing.

PubMed

Lawrenz, Morgan; Baron, Riccardo; Wang, Yi; McCammon, J Andrew

2012-01-01

The Independent-Trajectory Thermodynamic Integration (IT-TI) approach for free energy calculation with distributed computing is described. IT-TI utilizes diverse conformational sampling obtained from multiple, independent simulations to obtain more reliable free energy estimates compared to single TI predictions. The latter may significantly under- or over-estimate the binding free energy due to finite sampling. We exemplify the advantages of the IT-TI approach using two distinct cases of protein-ligand binding. In both cases, IT-TI yields distributions of absolute binding free energy estimates that are remarkably centered on the target experimental values. Alternative protocols for the practical and general application of IT-TI calculations are investigated. We highlight a protocol that maximizes predictive power and computational efficiency.

Measurement of the π 0 → e + e - γ Dalitz decay at the Mainz Microtron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adlarson, P.; Afzal, F.; Aguar-Bartolomé, P.

The Dalitz decay π 0 → e +e -γ has been measured in the γp → π 0p reaction with the A2 tagged-photon facility at the Mainz Microtron, MAMI. The value obtained for the slope parameter of the π 0 electromagnetic transition form factor, a π= 0.030 ± 0.010 tot, is in agreement with existing measurements of this decay and with recent theoretical calculations. The uncertainty obtained in the value of a π is lower than in previous results based on the π 0 → e +e -γ decay.

Cumulative Clearness Index Frequency Distributions on the Territory of the Russian Federation

NASA Astrophysics Data System (ADS)

Frid, S. E.; Lisitskaya, N. V.; Popel, O. S.

2018-02-01

Cumulative distributions of clearness index values are constructed for the territory of Russia based on ground observation results and NASA POWER data. The obtained distributions lie close to each other, which means that the NASA POWER data can be used in solar power installations simulation at temperate and high latitudes. Approximation of the obtained distributions is carried out. The values of equation coefficients for the cumulative clearness index distributions constructed for a wide range of climatic conditions are determined. Equations proposed for a tropical climate are used in the calculations, so they can be regarded as universal ones.

Measurement of the π 0 → e + e - γ Dalitz decay at the Mainz Microtron

DOE PAGES

Adlarson, P.; Afzal, F.; Aguar-Bartolomé, P.; ...

2017-02-09

The Dalitz decay π 0 → e +e -γ has been measured in the γp → π 0p reaction with the A2 tagged-photon facility at the Mainz Microtron, MAMI. The value obtained for the slope parameter of the π 0 electromagnetic transition form factor, a π= 0.030 ± 0.010 tot, is in agreement with existing measurements of this decay and with recent theoretical calculations. The uncertainty obtained in the value of a π is lower than in previous results based on the π 0 → e +e -γ decay.

Multi-approach assessment of the spatial distribution of the specific yield: application to the Crau plain aquifer, France

NASA Astrophysics Data System (ADS)

Seraphin, Pierre; Gonçalvès, Julio; Vallet-Coulomb, Christine; Champollion, Cédric

2018-06-01

Spatially distributed values of the specific yield, a fundamental parameter for transient groundwater mass balance calculations, were obtained by means of three independent methods for the Crau plain, France. In contrast to its traditional use to assess recharge based on a given specific yield, the water-table fluctuation (WTF) method, applied using major recharging events, gave a first set of reference values. Then, large infiltration processes recorded by monitored boreholes and caused by major precipitation events were interpreted in terms of specific yield by means of a one-dimensional vertical numerical model solving Richards' equations within the unsaturated zone. Finally, two gravity field campaigns, at low and high piezometric levels, were carried out to assess the groundwater mass variation and thus alternative specific yield values. The range obtained by the WTF method for this aquifer made of alluvial detrital material was 2.9- 26%, in line with the scarce data available so far. The average spatial value of specific yield by the WTF method (9.1%) is consistent with the aquifer scale value from the hydro-gravimetric approach. In this investigation, an estimate of the hitherto unknown spatial distribution of the specific yield over the Crau plain was obtained using the most reliable method (the WTF method). A groundwater mass balance calculation over the domain using this distribution yielded similar results to an independent quantification based on a stable isotope-mixing model. This agreement reinforces the relevance of such estimates, which can be used to build a more accurate transient hydrogeological model.

Multi-approach assessment of the spatial distribution of the specific yield: application to the Crau plain aquifer, France

NASA Astrophysics Data System (ADS)

Seraphin, Pierre; Gonçalvès, Julio; Vallet-Coulomb, Christine; Champollion, Cédric

2018-03-01

Spatially distributed values of the specific yield, a fundamental parameter for transient groundwater mass balance calculations, were obtained by means of three independent methods for the Crau plain, France. In contrast to its traditional use to assess recharge based on a given specific yield, the water-table fluctuation (WTF) method, applied using major recharging events, gave a first set of reference values. Then, large infiltration processes recorded by monitored boreholes and caused by major precipitation events were interpreted in terms of specific yield by means of a one-dimensional vertical numerical model solving Richards' equations within the unsaturated zone. Finally, two gravity field campaigns, at low and high piezometric levels, were carried out to assess the groundwater mass variation and thus alternative specific yield values. The range obtained by the WTF method for this aquifer made of alluvial detrital material was 2.9- 26%, in line with the scarce data available so far. The average spatial value of specific yield by the WTF method (9.1%) is consistent with the aquifer scale value from the hydro-gravimetric approach. In this investigation, an estimate of the hitherto unknown spatial distribution of the specific yield over the Crau plain was obtained using the most reliable method (the WTF method). A groundwater mass balance calculation over the domain using this distribution yielded similar results to an independent quantification based on a stable isotope-mixing model. This agreement reinforces the relevance of such estimates, which can be used to build a more accurate transient hydrogeological model.

Reliability study of biometrics "do not contact" in myopia.

PubMed

Migliorini, R; Fratipietro, M; Comberiati, A M; Pattavina, L; Arrico, L

The aim of the study is a comparison between the actually achieved after surgery condition versus the expected refractive condition of the eye as calculated via a biometer. The study was conducted in a random group of 38 eyes of patients undergoing surgery by phacoemulsification. The mean absolute error was calculated between the predicted values from the measurements with the optical biometer and those obtained in the post-operative error which was at around 0.47% Our study shows results not far from those reported in the literature, and in relation, to the mean absolute error is among the lowest values at 0.47 ± 0.11 SEM.

Comment on linewidths and shifts in the Stokes-Raman Q branch of D2 in He

NASA Technical Reports Server (NTRS)

Green, Sheldon; Blackmore, Robert; Monchick, Louis

1989-01-01

Collision-induced widths and shifts for Raman Q-branch transitions of D2 in He were calculated from S matrices obtained with converged close coupling scattering calculations on an accurate theoretical interaction potential. Results agree well with experimental values. Discrepancies between experimental line shifts and theoretical values from an earlier study (Blackmore et al., 1988) are traced to a computational error in that work. The effects of vibrational inelasticity and of centrifugal distortion on energy levels and on potential matrix elements, all of which were ignored in the earlier study, are explicitly considered here and found to be small.

PERFILS: a program for the quantitative treatment of footprinting data.

PubMed

Salas, X; Portugal, J

1993-10-01

PERFILS, a computer program written in Borland TurboPascal, performs quantitative analysis of footprinting experiments using any IBM PC or compatible microcomputer. The program uses the height of the bands obtained from densitometric scanning of footprinting autoradiographs to calculate a differential cleavage plot. Such a plot displays, on a logarithmic scale, the difference of susceptibility of a DNA fragment to DNase I, or any other cleaving agent, in the presence of any ligand versus the sequence. PERFILS calculates the fractional cleavage values for control and ligand, giving a table of values for each internucleotidic bond and rendering the differential cleavage plot in only a few seconds.

Spatial averaging of fields from half-wave dipole antennas and corresponding SAR calculations in the NORMAN human voxel model between 65 MHz and 2 GHz.

PubMed

Findlay, R P; Dimbylow, P J

2009-04-21

If an antenna is located close to a person, the electric and magnetic fields produced by the antenna will vary in the region occupied by the human body. To obtain a mean value of the field for comparison with reference levels, the Institute of Electrical and Electronic Engineers (IEEE) and International Commission on Non-Ionizing Radiation Protection (ICNIRP) recommend spatially averaging the squares of the field strength over the height the body. This study attempts to assess the validity and accuracy of spatial averaging when used for half-wave dipoles at frequencies between 65 MHz and 2 GHz and distances of lambda/2, lambda/4 and lambda/8 from the body. The differences between mean electric field values calculated using ten field measurements and that of the true averaged value were approximately 15% in the 600 MHz to 2 GHz range. The results presented suggest that the use of modern survey equipment, which takes hundreds rather than tens of measurements, is advisable to arrive at a sufficiently accurate mean field value. Whole-body averaged and peak localized SAR values, normalized to calculated spatially averaged fields, were calculated for the NORMAN voxel phantom. It was found that the reference levels were conservative for all whole-body SAR values, but not for localized SAR, particularly in the 1-2 GHz region when the dipole was positioned very close to the body. However, if the maximum field is used for normalization of calculated SAR as opposed to the lower spatially averaged value, the reference levels provide a conservative estimate of the localized SAR basic restriction for all frequencies studied.

A Permeability Study of O2 and the Trace Amine p-Tyramine through Model Phosphatidylcholine Bilayers

PubMed Central

Holland, Bryan W.; Berry, Mark D.; Gray, C. G.; Tomberli, Bruno

2015-01-01

We study here the permeability of the hydrophobic O2 molecule through a model DPPC bilayer at 323K and 350K, and of the trace amine p-tyramine through PC bilayers at 310K. The tyramine results are compared to previous experimental work at 298K. Nonequilibrium work methods were used in conjunction to simultaneously obtain both the potential of mean force (PMF) and the position dependent transmembrane diffusion coefficient, D(z), from the simulations. These in turn were used to calculate the permeability coefficient, P, through the inhomogeneous solubility-diffusion model. The results for O2 are consistent with previous simulations, and agree with experimentally measured P values for PC bilayers. A temperature dependence in the permeability of O2 through DPPC was obtained, with P decreasing at higher temperatures. Two relevant species of p-tyramine were simulated, from which the PMF and D(z) were calculated. The charged species had a large energetic barrier to crossing the bilayer of ~ 21 kcal/mol, while the uncharged, deprotonated species had a much lower barrier of ~ 7 kcal/mol. The effective in silico permeability for p-tyramine was calculated by applying three approximations, all of which gave nearly identical results (presented here as a function of the pKa). As the permeability value calculated from simulation was highly dependent on the pKa of the amine group, a further pKa study was performed that also varied the fraction of the uncharged and zwitterionic p-tyramine species. Using the experimental P value together with the simulated results, we were able to label the phenolic group as responsible for the pKa1 and the amine for the pKa2, that together represent all of the experimentally measured pKa values for p-tyramine. This agrees with older experimental results, in contrast to more recent work that has suggested there is a strong ambiguity in the pKa values. PMID:26086933

Millimeter wave transmission studies of YBa2Cu3O7-delta thin films in the 26.5 to 40.0 GHz frequency range

NASA Technical Reports Server (NTRS)

Miranda, F. A.; Gordon, W. L.; Bhasin, K. B.; Heinen, V. O.; Warner, J. D.; Valco, G. J.

1989-01-01

Millimeter wave transmission measurements through YBa2Cu3O(7-delta) thin films on MgO, ZrO2 and LaAlO3 substrates, are reported. The films (approx. 1 micron) were deposited by sequential evaporation and laser ablation techniques. Transition temperatures T sub c, ranging from 89.7 K for the Laser Ablated film on LaAlO3 to approximately 72 K for the sequentially evaporated film on MgO, were obtained. The values of the real and imaginary parts of the complex conductivity, sigma 1 and sigma 2, are obtained from the transmission data, assuming a two fluid model. The BCS approach is used to calculate values for an effective energy gap from the obtained values of sigma sub 1. A range of gap values from 2 DELTA o/K sub B T sub c = 4.19 to 4.35 was obtained. The magnetic penetration depth is evaluated from the deduced values of sigma 2. These results are discussed together with the frequency dependence of the normalized transmission amplitude, P/P sub c, below and above T sub c.

Comparison and verification of two models which predict minimum principal in situ stress from triaxial data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harikrishnan, R.; Hareland, G.; Warpinski, N.R.

This paper evaluates the correlation between values of minimum principal in situ stress derived from two different models which use data obtained from triaxial core tests and coefficient for earth at rest correlations. Both models use triaxial laboratory tests with different confining pressures. The first method uses a vcrified fit to the Mohr failure envelope as a function of average rock grain size, which was obtained from detailed microscopic analyses. The second method uses the Mohr-Coulomb failure criterion. Both approaches give an angle in internal friction which is used to calculate the coefficient for earth at rest which gives themore » minimum principal in situ stress. The minimum principal in situ stress is then compared to actual field mini-frac test data which accurately determine the minimum principal in situ stress and are used to verify the accuracy of the correlations. The cores and the mini-frac stress test were obtained from two wells, the Gas Research Institute`s (GRIs) Staged Field Experiment (SFE) no. 1 well through the Travis Peak Formation in the East Texas Basin, and the Department of Energy`s (DOE`s) Multiwell Experiment (MWX) wells located west-southwest of the town of Rifle, Colorado, near the Rulison gas field. Results from this study indicates that the calculated minimum principal in situ stress values obtained by utilizing the rock failure envelope as a function of average rock grain size correlation are in better agreement with the measured stress values (from mini-frac tests) than those obtained utilizing Mohr-Coulomb failure criterion.« less

Three-dimensional analysis of chevron-notched specimens by boundary integral method

NASA Technical Reports Server (NTRS)

Mendelson, A.; Ghosn, L.

1983-01-01

The chevron-notched short bar and short rod specimens was analyzed by the boundary integral equations method. This method makes use of boundary surface elements in obtaining the solution. The boundary integral models were composed of linear triangular and rectangular surface segments. Results were obtained for two specimens with width to thickness ratios of 1.45 and 2.00 and for different crack length to width ratios ranging from 0.4 to 0.7. Crack opening displacement and stress intensity factors determined from displacement calculations along the crack front and compliance calculations were compared with experimental values and with finite element analysis.

Partial Molar Volumes of Aqua Ions from First Principles.

PubMed

Wiktor, Julia; Bruneval, Fabien; Pasquarello, Alfredo

2017-08-08

Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the variation of the electrostatic potential upon a change of volume. We develop a scheme for calculating such a variation in liquid systems by setting up an interface between regions of different density. This also allows us to determine the absolute deformation potentials for the band edges of liquid water. With the properly defined pressures, we obtain partial molar volumes of a series of aqua ions in very good agreement with experimental values.

Calculated stopping powers of low-energy electrons in some materials of interest in radiation protection.

PubMed

Akande, W

1993-03-01

Stopping powers of low-energy (< 10 keV) electrons in aluminum, copper, cesium, barium, lead, lithium, and uranium were calculated using an analytic method. The interaction of the electrons with the materials were characterized in terms of three cross sections for total ionization and total scattering. Experimental cross section data were collated, where available, for the materials. The expressions were then fitted to the data to obtain the values of the relevant constants in the expressions. This enabled the basic equation of stopping powers of electrons to be evaluated for the materials. Comparison of the results obtained with those of other workers was affected.

Electron affinity of perhalogenated benzenes: A theoretical DFT study

NASA Astrophysics Data System (ADS)

Volatron, François; Roche, Cécile

2007-10-01

The potential energy surfaces (PES) of unsubstituted and perhalogenated benzene anions ( CX6-, X = F, Cl, Br, and I) were explored by means of DFT-B3LYP calculations. In the F and Cl cases seven extrema were located and characterized. In the Br and I cases only one minimum and two extrema were found. In each case the minimum was recomputed at the CCSD(T) level. The electron affinities of C 6X 6 were calculated (ZPE included). The results obtained agree well with the experimental determinations when available. The values obtained in the X = Br and the X = I cases are expected to be valuable predictions.

Strong-Isospin-Breaking Correction to the Muon Anomalous Magnetic Moment from Lattice QCD at the Physical Point

NASA Astrophysics Data System (ADS)

Chakraborty, B.; Davies, C. T. H.; Detar, C.; El-Khadra, A. X.; Gámiz, E.; Gottlieb, Steven; Hatton, D.; Koponen, J.; Kronfeld, A. S.; Laiho, J.; Lepage, G. P.; Liu, Yuzhi; MacKenzie, P. B.; McNeile, C.; Neil, E. T.; Simone, J. N.; Sugar, R.; Toussaint, D.; van de Water, R. S.; Vaquero, A.; Fermilab Lattice, Hpqcd,; Milc Collaborations

2018-04-01

All lattice-QCD calculations of the hadronic-vacuum-polarization contribution to the muon's anomalous magnetic moment to date have been performed with degenerate up- and down-quark masses. Here we calculate directly the strong-isospin-breaking correction to aμHVP for the first time with physical values of mu and md and dynamical u , d , s , and c quarks, thereby removing this important source of systematic uncertainty. We obtain a relative shift to be applied to lattice-QCD results obtained with degenerate light-quark masses of δ aμHVP ,mu≠md=+1.5 (7 )% , in agreement with estimates from phenomenology.

Strong-Isospin-Breaking Correction to the Muon Anomalous Magnetic Moment from Lattice QCD at the Physical Point

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chakraborty, B.; Davies, C. T. H.; DeTar, C.

All lattice-QCD calculations of the hadronic-vacuum-polarization contribution to the muon’s anomalous magnetic moment to date have been performed with degenerate up- and down-quark masses. Here we calculate directly the strong-isospin-breaking correction tomore » $${a}_{{\\mu}}^{\\mathrm{HVP}}$$ for the first time with physical values of $${m}_{u}$$ and $${m}_{d}$$ and dynamical $u$, $d$, $s$, and $c$ quarks, thereby removing this important source of systematic uncertainty. We obtain a relative shift to be applied to lattice-QCD results obtained with degenerate light-quark masses of $${\\delta}{a}_{{\\mu}}^{\\mathrm{HVP},{m}_{u}{\

Strong-Isospin-Breaking Correction to the Muon Anomalous Magnetic Moment from Lattice QCD at the Physical Point

DOE PAGES

Chakraborty, B.; Davies, C. T. H.; DeTar, C.; ...

2018-04-12

All lattice-QCD calculations of the hadronic-vacuum-polarization contribution to the muon’s anomalous magnetic moment to date have been performed with degenerate up- and down-quark masses. Here we calculate directly the strong-isospin-breaking correction tomore » $${a}_{{\\mu}}^{\\mathrm{HVP}}$$ for the first time with physical values of $${m}_{u}$$ and $${m}_{d}$$ and dynamical $u$, $d$, $s$, and $c$ quarks, thereby removing this important source of systematic uncertainty. We obtain a relative shift to be applied to lattice-QCD results obtained with degenerate light-quark masses of $${\\delta}{a}_{{\\mu}}^{\\mathrm{HVP},{m}_{u}{\

Determination of ion mobility collision cross sections for unresolved isomeric mixtures using tandem mass spectrometry and chemometric deconvolution.

PubMed

Harper, Brett; Neumann, Elizabeth K; Stow, Sarah M; May, Jody C; McLean, John A; Solouki, Touradj

2016-10-05

Ion mobility (IM) is an important analytical technique for determining ion collision cross section (CCS) values in the gas-phase and gaining insight into molecular structures and conformations. However, limited instrument resolving powers for IM may restrict adequate characterization of conformationally similar ions, such as structural isomers, and reduce the accuracy of IM-based CCS calculations. Recently, we introduced an automated technique for extracting "pure" IM and collision-induced dissociation (CID) mass spectra of IM overlapping species using chemometric deconvolution of post-IM/CID mass spectrometry (MS) data [J. Am. Soc. Mass Spectrom., 2014, 25, 1810-1819]. Here we extend those capabilities to demonstrate how extracted IM profiles can be used to calculate accurate CCS values of peptide isomer ions which are not fully resolved by IM. We show that CCS values obtained from deconvoluted IM spectra match with CCS values measured from the individually analyzed corresponding peptides on uniform field IM instrumentation. We introduce an approach that utilizes experimentally determined IM arrival time (AT) "shift factors" to compensate for ion acceleration variations during post-IM/CID and significantly improve the accuracy of the calculated CCS values. Also, we discuss details of this IM deconvolution approach and compare empirical CCS values from traveling wave (TW)IM-MS and drift tube (DT)IM-MS with theoretically calculated CCS values using the projected superposition approximation (PSA). For example, experimentally measured deconvoluted TWIM-MS mean CCS values for doubly-protonated RYGGFM, RMFGYG, MFRYGG, and FRMYGG peptide isomers were 288.8 Å(2), 295.1 Å(2), 296.8 Å(2), and 300.1 Å(2); all four of these CCS values were within 1.5% of independently measured DTIM-MS values. Copyright © 2016 Elsevier B.V. All rights reserved.

Theoretical study of the transfer integral and density of states in spiro-linked triphenylamine derivatives.

PubMed

Kirkpatrick, James; Nelson, Jenny

2005-08-22

We present a method for calculating the parameters that control hopping transport in disordered molecular solids, i.e., the transfer integrals and the distribution of transport site energies. Average values of these parameters are obtained by performing quantum-chemical calculations on a large ensemble of bimolecular complexes in random relative orientations. The method is applied to triphenylamine (TPA) and three differently substituted spiro-linked phenylamine compounds, 2,2',7,7'-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene (spiro-MeOTAD), 2,2'7,7'-tetrakis-(N,N-diphenylhenylamino)-9,9'-spirobifluorene (spiro-TAD), and 2,2',7,7'-tetrakis-(N,N-di-m-methylphenylamino)-9,9'-spirobifluorene (spiro-m-TTB). In the case of TPA, the dependence of the root-mean-square hole transfer integral J on intermolecular separation r for the ensemble of relative orientations is compared with that obtained by performing the same calculations for a fixed, approximately cofacial, orientation of the two TPA molecules. The calculation for the disordered geometry predicts a larger localization radius r0, where J approximately exp(-r/r0), than the calculation for the fixed orientation and is in better agreement with experiment. In the case of the spiro-linked compounds, results from our method are compared with parameters extracted from time-of-flight mobility measurements analyzed with the Gaussian disorder model (GDM). We find that the highest occupied molecular-orbital (HOMO) energies of the bimolecular complexes are distributed on an asymmetric peak, whose width varies in qualitative agreement with the value of the energetic disorder sigma obtained from experimental data using the GDM. The mean-square hole transfer integral varies in accordance with the experimentally determined value of the mobility prefactor micro0. The differences between the differently substituted compounds are interpreted in terms of differences in the spatial extent of the wave function. Spiro-MeOTAD was found to have a greater localization radius, which leads to both a larger transfer integral and a broader distribution of HOMO energies than either of the other compounds. For these compounds, differences in energetic disorder could not be explained in terms of differences in the permanent dipole moment. Our method is proposed as an approximate means of predicting the effect of chemical structure on the values of transport parameters in disordered molecular films.

25 CFR 39.207 - How does OIEP determine a school's funding for the school year?

Code of Federal Regulations, 2014 CFR

2014-04-01

...) Step 4. Add together the sums obtained in steps 1 through 3 to obtain each school's total WSU. (e) Step 5. Add together the total WSUs for all Bureau-funded schools. (f) Step 6. Calculate the value of a... 25 Indians 1 2014-04-01 2014-04-01 false How does OIEP determine a school's funding for the school...

25 CFR 39.207 - How does OIEP determine a school's funding for the school year?

Code of Federal Regulations, 2012 CFR

2012-04-01

...) Step 4. Add together the sums obtained in steps 1 through 3 to obtain each school's total WSU. (e) Step 5. Add together the total WSUs for all Bureau-funded schools. (f) Step 6. Calculate the value of a... 25 Indians 1 2012-04-01 2011-04-01 true How does OIEP determine a school's funding for the school...

25 CFR 39.207 - How does OIEP determine a school's funding for the school year?

Code of Federal Regulations, 2013 CFR

2013-04-01

...) Step 4. Add together the sums obtained in steps 1 through 3 to obtain each school's total WSU. (e) Step 5. Add together the total WSUs for all Bureau-funded schools. (f) Step 6. Calculate the value of a... 25 Indians 1 2013-04-01 2013-04-01 false How does OIEP determine a school's funding for the school...

Aromaticity Parameters in Asphalt Binders Calculated From Profile Fitting X-ray Line Spectra Using Pearson VII and Pseudo-Voigt Functions

NASA Astrophysics Data System (ADS)

Shirokoff, J.; Lewis, J. Courtenay

2010-10-01

The aromaticity and crystallite parameters in asphalt binders are calculated from data obtained after profile fitting x-ray line spectra using Pearson VII and pseudo-Voigt functions. The results are presented and discussed in terms of the peak profile fit parameters used, peak deconvolution procedure, and differences in calculated values that can arise owing to peak shape and additional peaks present in the pattern. These results have implications concerning the evaluation and performance of asphalt binders used in highways and road applications.

Studies on transonic Double Circular Arc (DCA) profiles of axial flow compressor calculations of profile design

NASA Astrophysics Data System (ADS)

Rugun, Y.; Zhaoyan, Q.

1986-05-01

In this paper, the concepts and methods for design of high-Mach-number airfoils of axial flow compressor are described. The correlation-equations of main parameters such as geometries of airfoil and cascade, stream parameters and wake characteristic parameters of compressor are provided. For obtaining the total pressure loss coefficients of cascade and adopting the simplified calculating method, several curves and charts are provided by authors. The testing results and calculating values are compared, and both the results are in better agreement.

Higher-Order Binding Corrections to the Lamb Shift

NASA Astrophysics Data System (ADS)

Pachucki, K.

1993-08-01

In this work a new analytical method for calculating the one-loop self-energy correction to the Lamb shift is presented in detail. The technique relies on division into the low and the high energy parts. The low energy part is calculated using the multipole expansion and the high energy part is calculated by expanding the Dirac-Coulomb propagator in powers of the Coulomb field. The obtained results are in agreement with those previously known, but are more accurate. A new theoretical value of the Lamb shift is also given.

Development of automatic visceral fat volume calculation software for CT volume data.

PubMed

Nemoto, Mitsutaka; Yeernuer, Tusufuhan; Masutani, Yoshitaka; Nomura, Yukihiro; Hanaoka, Shouhei; Miki, Soichiro; Yoshikawa, Takeharu; Hayashi, Naoto; Ohtomo, Kuni

2014-01-01

To develop automatic visceral fat volume calculation software for computed tomography (CT) volume data and to evaluate its feasibility. A total of 24 sets of whole-body CT volume data and anthropometric measurements were obtained, with three sets for each of four BMI categories (under 20, 20 to 25, 25 to 30, and over 30) in both sexes. True visceral fat volumes were defined on the basis of manual segmentation of the whole-body CT volume data by an experienced radiologist. Software to automatically calculate visceral fat volumes was developed using a region segmentation technique based on morphological analysis with CT value threshold. Automatically calculated visceral fat volumes were evaluated in terms of the correlation coefficient with the true volumes and the error relative to the true volume. Automatic visceral fat volume calculation results of all 24 data sets were obtained successfully and the average calculation time was 252.7 seconds/case. The correlation coefficients between the true visceral fat volume and the automatically calculated visceral fat volume were over 0.999. The newly developed software is feasible for calculating visceral fat volumes in a reasonable time and was proved to have high accuracy.

SU-E-T-491: Importance of Energy Dependent Protons Per MU Calibration Factors in IMPT Dose Calculations Using Monte Carlo Technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Randeniya, S; Mirkovic, D; Titt, U

2014-06-01

Purpose: In intensity modulated proton therapy (IMPT), energy dependent, protons per monitor unit (MU) calibration factors are important parameters that determine absolute dose values from energy deposition data obtained from Monte Carlo (MC) simulations. Purpose of this study was to assess the sensitivity of MC-computed absolute dose distributions to the protons/MU calibration factors in IMPT. Methods: A “verification plan” (i.e., treatment beams applied individually to water phantom) of a head and neck patient plan was calculated using MC technique. The patient plan had three beams; one posterior-anterior (PA); two anterior oblique. Dose prescription was 66 Gy in 30 fractions. Ofmore » the total MUs, 58% was delivered in PA beam, 25% and 17% in other two. Energy deposition data obtained from the MC simulation were converted to Gy using energy dependent protons/MU calibrations factors obtained from two methods. First method is based on experimental measurements and MC simulations. Second is based on hand calculations, based on how many ion pairs were produced per proton in the dose monitor and how many ion pairs is equal to 1 MU (vendor recommended method). Dose distributions obtained from method one was compared with those from method two. Results: Average difference of 8% in protons/MU calibration factors between method one and two converted into 27 % difference in absolute dose values for PA beam; although dose distributions preserved the shape of 3D dose distribution qualitatively, they were different quantitatively. For two oblique beams, significant difference in absolute dose was not observed. Conclusion: Results demonstrate that protons/MU calibration factors can have a significant impact on absolute dose values in IMPT depending on the fraction of MUs delivered. When number of MUs increases the effect due to the calibration factors amplify. In determining protons/MU calibration factors, experimental method should be preferred in MC dose calculations. Research supported by National Cancer Institute grant P01CA021239.« less

An Investigation of Seismicity for the West Sumatra Region Indonesia

NASA Astrophysics Data System (ADS)

Syafriani, S.

2018-04-01

The purpose of this research was to investigate the seismicity of the West Sumatra region in the coordinates area of 94° E – 104° E and 2° N - 4° S. Guttenberg-Richer magnitude-frequency relation and seismic risk have been computed. Historical data of earthquakes used from year of 1970 to 2017 with magnitude higher than 4. The study area was divided into 8 sub-regions based on seismotectonic characteristics, plate tectonic and geological models. The determination of seismotectonic characteristics was based on the level of seismic activity in a region (a value) and rock stress condition (b value). High a value was associated with high seismic activity, whereas high b values were associated with low stress rock conditions, and vice versa. Based on the calculation results, a and b values were obtained in the interval of 5.5-11.3 and 0.7-2. The highest b value was obtained in the sub region 5 (Nias islands), while the lowest b value was obtained in sub region 7 (the Mentawai islands). The sub region 7, Mentawai Islands was indicated as the seismic risk potential areas.

SU-D-206-05: A Critical Look at CBCT-Based Dose Calculation Accuracy as It Is Applied to Adaptive Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bejarano Buele, A; Sperling, N; Parsai, E

2016-06-15

Purpose: Cone-beam CTs (CBCT) obtained from On-Board Imaging Devices (OBI) are increasingly being used for dose calculation purposes in adaptive radiotherapy. Patient and target morphology are monitored and the treatment plan is updated using CBCT. Due to the difference in image acquisition parameters, dose calculated in a CBCT can differ from planned dose. We evaluate the difference between dose calculation in kV CBCT and simulation CT, and the effect of HU-density tables in dose discrepancies Methods: HU values for various materials were obtained using a Catphan 504 phantom for a simulator CT (CTSIM) and two different OBI systems using threemore » imaging protocols: Head, Thorax and Pelvis. HU-density tables were created in the TPS for each OBI image protocol. Treatment plans were made on each Catphan 504 dataset and on the head, thorax and pelvis sections of an anthropomorphic phantom, with and without the respective HU-density table. DVH information was compared among OBI systems and planning CT. Results: Dose calculations carried on the Catphan 504 CBCTs, with and without the respective CT-density table, had a maximum difference of −0.65% from the values on the planning CT. The use of the respective HU-density table decreased the percent differences from planned values by half in most of the protocols. For the anthropomorphic phantom datasets, the use of the correct HU-density table reduced differences by 0.89% on OBI1 and 0.59% on OBI2 for the head, 0.49% on OBI1 for the thorax, and 0.25% on OBI2 for the pelvis. Differences from planned values without HU-density correction ranged from 3.13% (OBI1, thorax) to 0.30% (OBI2, thorax). Conclusion: CT-density tables in the TPS yield acceptable differences when used in partly homogeneous medium. Further corrections are needed when the medium contains pronounced density differences for accurate CBCT calculation. Current difference range (1–3%) can be clinically acceptable.« less

An equivalent domain integral for analysis of two-dimensional mixed mode problems

NASA Technical Reports Server (NTRS)

Raju, I. S.; Shivakumar, K. N.

1989-01-01

An equivalent domain integral (EDI) method for calculating J-integrals for two-dimensional cracked elastic bodies subjected to mixed mode loading is presented. The total and product integrals consist of the sum of an area or domain integral and line integrals on the crack faces. The EDI method gave accurate values of the J-integrals for two mode I and two mixed mode problems. Numerical studies showed that domains consisting of one layer of elements are sufficient to obtain accurate J-integral values. Two procedures for separating the individual modes from the domain integrals are presented. The procedure that uses the symmetric and antisymmetric components of the stress and displacement fields to calculate the individual modes gave accurate values of the integrals for all the problems analyzed.

Microscopic study of spin cut-off factors of nuclear level densities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gholami, M.; Kildir, M.; Behkami, A. N.

Level densities and spin cut-off factors have been investigated within the microscopic approach based on the BCS Hamiltonian. In particular, the spin cut-off parameters have been calculated at neutron binding energies over a large range of nuclear mass using the BCS theory. The spin cut-off parameters {sigma}{sup 2}(E) have also been obtained from the Gilbert and Cameron expression and from rigid body calculations. The results were compared with their corresponding macroscopic values. It was found that the values of {sigma}{sup 2}(E) did not increase smoothly with A as expected based on macroscopic theory. Instead, the values of {sigma}{sup 2}(E) showmore » structure reflecting the angular momentum of the shell model orbitals near the Fermi energy.« less

Dosimetric Consistency of Co-60 Teletherapy Unit- a ten years Study.

PubMed

Baba, Misba H; Mohib-Ul-Haq, M; Khan, Aijaz A

2013-01-01

The goal of the Radiation standards and Dosimetry is to ensure that the output of the Teletherapy Unit is within ±2% of the stated one and the output of the treatment dose calculation methods are within ±5%. In the present paper, we studied the dosimetry of Cobalt-60 (Co-60) Teletherapy unit at Sher-I-Kashmir Institute of Medical Sciences (SKIMS) for last 10 years. Radioactivity is the phenomenon of disintegration of unstable nuclides called radionuclides. Among these radionuclides, Cobalt-60, incorporated in Telecobalt Unit, is commonly used in therapeutic treatment of cancer. Cobalt-60 being unstable decays continuously into Ni-60 with half life of 5.27 years thereby resulting in the decrease in its activity, hence dose rate (output). It is, therefore, mandatory to measure the dose rate of the Cobalt-60 source regularly so that the patient receives the same dose every time as prescribed by the radiation oncologist. The under dosage may lead to unsatisfactory treatment of cancer and over dosage may cause radiation hazards. Our study emphasizes the consistency between actual output and output obtained using decay method. The methodology involved in the present study is the calculations of actual dose rate of Co-60 Teletherapy Unit by two techniques i.e. Source to Surface Distance (SSD) and Source to Axis Distance (SAD), used for the External Beam Radiotherapy, of various cancers, using the standard methods. Thereby, a year wise comparison has been made between average actual dosimetric output (dose rate) and the average expected output values (obtained by using decay method for Co-60.). The present study shows that there is a consistency in the average output (dose rate) obtained by the actual dosimetry values and the expected output values obtained using decay method. The values obtained by actual dosimetry are within ±2% of the expected values. The results thus obtained in a year wise comparison of average output by actual dosimetry done regularly as a part of Quality Assurance of the Telecobalt Radiotherapy Unit and its deviation from the expected output data is within the permissible limits. Thus our study shows a trend towards uniformity and a better dose delivery.

Ab Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas

2007-02-01

A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin—optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal mode eigenfrequencies and eigenvectors are in turn used for calculation of the single and multiple scattering XAFS DWF. DWF obtained via this technique are temperature dependent expressions and can be used to substantially reduce the number of fitting parameters when experimental spectra are fitted with a hypothetical structure without any ad hoc assumptions. Due to the high computational demand a hybrid approach of mixing the DFT calculated DWF with the correlated Debye model for inner and outer shells respectively is presented. DFT obtained DWFs are compared with corresponding values from experimental XAFS spectra on manganosite. The cluster size effect and the spin parameter on the DFT calculated DWFs are discussed.

Automatic regional analysis of myocardial native T1 values: left ventricle segmentation and AHA parcellations.

PubMed

Huang, Hsiao-Hui; Huang, Chun-Yu; Chen, Chiao-Ning; Wang, Yun-Wen; Huang, Teng-Yi

2018-01-01

Native T1 value is emerging as a reliable indicator of abnormal heart conditions related to myocardial fibrosis. Investigators have extensively used the standardized myocardial segmentation of the American Heart Association (AHA) to measure regional T1 values of the left ventricular (LV) walls. In this paper, we present a fully automatic system to analyze modified Look-Locker inversion recovery images and to report regional T1 values of AHA segments. Ten healthy individuals participated in the T1 mapping study with a 3.0 T scanner after providing informed consent. First, we obtained masks of an LV blood-pool region and LV walls by using an image synthesis method and a layer-growing method. Subsequently, the LV walls were divided into AHA segments by identifying the boundaries of the septal regions and by using a radial projection method. The layer-growing method significantly enhanced the accuracy of the derived myocardium mask. We compared the T1 values that were obtained using manual region of interest selections and those obtained using the automatic system. The average T1 difference of the calculated segments was 4.6 ± 1.5%. This study demonstrated a practical and robust method of obtaining native T1 values of AHA segments in LV walls.

Low-energy measurements of electron-photon angular correlation in electron-impact excitation of the 2/sup 1/P state of helium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Steph, N.C.; Golden, D.E.

1983-03-01

Electron-photon angular correlations between electrons which have excited the 2/sup 1/P state of He and photons from the 2/sup 1/P..-->..1/sup 1/S transition have been studied for 27-, 30-, 35-, and 40-eV incident electrons. Values of lambda and Vertical BarchiVertical Bar obtained from these measurements are compared to values obtained in distorted-wave and R-matrix calculations. The values of lambda and Vertical BarchiVertical Bar have been combined to examine the behavior of Vertical BarO/sub 1//sub -//sup colvertical-bar/ (lambda(1-lambda)sinVertical BarchiVertical Bar), the nonvanishing component of orientation. At 27 eV, a substantial decrease was observed in the values of lambda and Vertical BarO/sub 1//submore » -//sup colvertical-bar/, compared with their values for E> or =30 eV.« less

Positron lifetime calculation for the elements of the periodic table.

PubMed

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.

The calculation of thermophysical properties of nickel plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Apfelbaum, E. M.

2015-09-15

The thermophysical properties of Nickel plasma have been calculated for the temperatures 10–60 kK and densities less than 1 g/cm{sup 3}. These properties are the pressure, internal energy, heat capacity, and the electronic transport coefficients (electrical conductivity, thermal conductivity, and thermal power). The thermodynamic values have been calculated by means of the chemical model, which also allows one to obtain the ionic composition of considered plasma. The composition has been used to calculate the electronic transport coefficients within the relaxation time approximation. The results of the present investigation have been compared with the calculations of other researchers and available data ofmore » measurements.« less

Injector Element which Maintains a Constant Mean Spray Angle and Optimum Pressure Drop During Throttling by Varying the Geometry of Tangential Inlets

NASA Technical Reports Server (NTRS)

Trinh, Huu P. (Inventor); Myers, William Neill (Inventor)

2014-01-01

A method for determining the optimum inlet geometry of a liquid rocket engine swirl injector includes obtaining a throttleable level phase value, volume flow rate, chamber pressure, liquid propellant density, inlet injector pressure, desired target spray angle and desired target optimum delta pressure value between an inlet and a chamber for a plurality of engine stages. The tangential inlet area for each throttleable stage is calculated. The correlation between the tangential inlet areas and delta pressure values is used to calculate the spring displacement and variable inlet geometry. An injector designed using the method includes a plurality of geometrically calculated tangential inlets in an injection tube; an injection tube cap with a plurality of inlet slots slidably engages the injection tube. A pressure differential across the injector element causes the cap to slide along the injection tube and variably align the inlet slots with the tangential inlets.

Use of petroleum-based correlations and estimation methods for synthetic fuels

NASA Technical Reports Server (NTRS)

Antoine, A. C.

1980-01-01

Correlations of hydrogen content with aromatics content, heat of combustion, and smoke point are derived for some synthetic fuels prepared from oil and coal syncrudes. Comparing the results of the aromatics content with correlations derived for petroleum fuels shows that the shale-derived fuels fit the petroleum-based correlations, but the coal-derived fuels do not. The correlations derived for heat of combustion and smoke point are comparable to some found for petroleum-based correlations. Calculated values of hydrogen content and of heat of combustion are obtained for the synthetic fuels by use of ASTM estimation methods. Comparisons of the measured and calculated values show biases in the equations that exceed the critical statistics values. Comparison of the measured hydrogen content by the standard ASTM combustion method with that by a nuclear magnetic resonance (NMR) method shows a decided bias. The comparison of the calculated and measured NMR hydrogen contents shows a difference similar to that found with petroleum fuels.

Strain energy release rate analysis of the end-notched flexure specimen using the finite-element method

NASA Technical Reports Server (NTRS)

Salpekar, S. A.; Raju, I. S.; O'Brien, T. K.

1988-01-01

Two-dimensional finite-element analysis of the end-notched flexure specimen was performed using 8-node isoparametric, parabolic elements to evaluate compliance and mode II strain energy release rates, G sub II. The G sub II values were computed using two different techniques: the virtual crack-closure technique (VCCT) and the rate of change of compliance with crack length (compliance derivative method). The analysis was performed for various crack-length-to-semi-span (a/L) ratios ranging from 0.2 to 0.9. Three material systems representing a wide range of material properties were analyzed. The compliance and strain energy release rates of the specimen calculated with the present finite-element analysis agree very well with beam theory equations including transverse shear. The G sub II values calculated using the compliance derivative method compared extremely well with those calculated using the VCCT. The G sub II values obtained by the compliance derivative method using the top or bottom beam deflections agreed closely with each other. The strain energy release rates from a plane-stress analysis were higher than the plane-strain values by only a small percentage, indicating that either assumption may be used in the analysis. The G sub II values for one material system calculated from the finte-element analysis agreed with one solution in the literature and disagreed with the other solution in the literature.

Strain-energy-release rate analysis of the end-notched flexure specimen using the finite-element method

NASA Technical Reports Server (NTRS)

Salpekar, S. A.; Raju, I. S.; Obrien, T. K.

1987-01-01

Two-dimensional finite-element analysis of the end-notched flexure specimen was performed using 8-node isoparametric, parabolic elements to evaluate compliance and mode II strain energy release rates, G sub II. The G sub II values were computed using two different techniques: the virtural crack-closure technique (VCCT) and the rate of change of compliance with crack length (compliance derivative method). The analysis was performed for various crack-length-to-semi-span (a/L) ratios ranging from 0.2 to 0.9. Three material systems representing a wide range of material properties were analyzed. The compliance and strain energy release rates of the specimen calculated with the present finite-element analysis agree very well with beam theory equations including transverse shear. The G sub II values calculated using the compliance derivative method compared extremely well with those calculated using the VCCT. The G sub II values obtained by the compliance derivative method using the top or bottom beam deflections agreed closely with each other. The strain energy release rates from a plane-stress analysis were higher than the plane-strain values by only a small percentage, indicating that either assumption may be used in the analysis. The G sub II values for one material system calculated from the finite-element analysis agreed with one solution in the literature and disagreed with the other solution in the literature.

Discussion about the use of the volume specific surface area (VSSA) as a criterion to identify nanomaterials according to the EU definition. Part two: experimental approach.

PubMed

Lecloux, André J; Atluri, Rambabu; Kolen'ko, Yury V; Deepak, Francis Leonard

2017-10-12

The first part of this study was dedicated to the modelling of the influence of particle shape, porosity and particle size distribution on the volume specific surface area (VSSA) values in order to check the applicability of this concept to the identification of nanomaterials according to the European Commission Recommendation. In this second part, experimental VSSA values are obtained for various samples from nitrogen adsorption isotherms and these values were used as a screening tool to identify and classify nanomaterials. These identification results are compared to the identification based on the 50% of particles with a size below 100 nm criterion applied to the experimental particle size distributions obtained by analysis of electron microscopy images on the same materials. It is concluded that the experimental VSSA values are able to identify nanomaterials, without false negative identification, if they have a mono-modal particle size, if the adsorption data cover the relative pressure range from 0.001 to 0.65 and if a simple, qualitative image of the particles by transmission or scanning electron microscopy is available to define their shape. The experimental conditions to obtain reliable adsorption data as well as the way to analyze the adsorption isotherms are described and discussed in some detail in order to help the reader in using the experimental VSSA criterion. To obtain the experimental VSSA values, the BET surface area can be used for non-porous particles, but for porous, nanostructured or coated nanoparticles, only the external surface of the particles, obtained by a modified t-plot approach, should be considered to determine the experimental VSSA and to avoid false positive identification of nanomaterials, only the external surface area being related to the particle size. Finally, the availability of experimental VSSA values together with particle size distributions obtained by electron microscopy gave the opportunity to check the representativeness of the two models described in the first part of this study. They were also used to calculate the VSSA values and these calculated values were compared to the experimental results. For narrow particle size distributions, both models give similar VSSA values quite comparable to the experimental ones. But when the particle size distribution broadens or is of multi-bimodal shape, as theoretically predicted, one model leads to VSSA values higher than the experimental ones while the other most often leads to VSSA values lower than the experimental ones. The experimental VSSA approach then appears as a reliable, simple screening tool to identify nano and non-nano-materials. The modelling approach cannot be used as a formal identification tool but could be useful to screen for potential effects of shape, polydispersity and size, for example to compare various possible nanoforms.

Calculating the dermal flux of chemicals with OELs based on their molecular structure: An attempt to assign the skin notation.

PubMed

Kupczewska-Dobecka, Małgorzata; Jakubowski, Marek; Czerczak, Sławomir

2010-09-01

Our objectives included calculating the permeability coefficient and dermal penetration rates (flux value) for 112 chemicals with occupational exposure limits (OELs) according to the LFER (linear free-energy relationship) model developed using published methods. We also attempted to assign skin notations based on each chemical's molecular structure. There are many studies available where formulae for coefficients of permeability from saturated aqueous solutions (K(p)) have been related to physicochemical characteristics of chemicals. The LFER model is based on the solvation equation, which contains five main descriptors predicted from chemical structure: solute excess molar refractivity, dipolarity/polarisability, summation hydrogen bond acidity and basicity, and the McGowan characteristic volume. Descriptor values, available for about 5000 compounds in the Pharma Algorithms Database were used to calculate permeability coefficients. Dermal penetration rate was estimated as a ratio of permeability coefficient and concentration of chemical in saturated aqueous solution. Finally, estimated dermal penetration rates were used to assign the skin notation to chemicals. Defined critical fluxes defined from the literature were recommended as reference values for skin notation. The application of Abraham descriptors predicted from chemical structure and LFER analysis in calculation of permeability coefficients and flux values for chemicals with OELs was successful. Comparison of calculated K(p) values with data obtained earlier from other models showed that LFER predictions were comparable to those obtained by some previously published models, but the differences were much more significant for others. It seems reasonable to conclude that skin should not be characterised as a simple lipophilic barrier alone. Both lipophilic and polar pathways of permeation exist across the stratum corneum. It is feasible to predict skin notation on the basis of the LFER and other published models; from among 112 chemicals 94 (84%) should have the skin notation in the OEL list based on the LFER calculations. The skin notation had been estimated by other published models for almost 94% of the chemicals. Twenty-nine (25.8%) chemicals were identified to have significant absorption and 65 (58%) the potential for dermal toxicity. We found major differences between alternative published analytical models and their ability to determine whether particular chemicals were potentially dermotoxic. Copyright © 2010 Elsevier B.V. All rights reserved.

How representative is the 'Representative Value' of refraction provided by the Shin-Nippon NVision-K 5001 autorefractor?

PubMed

Tang, Wing Chun; Tang, Ying Yung; Lam, Carly S Y

2014-01-01

The aim of the study was to evaluate the level of agreement between the 'Representative Value' (RV) of refraction obtained from the Shin-Nippon NVision-K 5001 instrument with values calculated from individual measurement readings using standard algebraic methods. Cycloplegic autorefraction readings for 101 myopic children aged 8-13 years (10.9 ± 1.42 years) were obtained using the Shin-Nippon NVision-K 5001. Ten autorefractor measurements were taken for each eye. The spherical equivalent (SE), sphere (Sph) and cylindrical component (Cyl) power of each eye were calculated, firstly, by averaging the 10 repeated measurements (Mean SE, Mean Sph and Mean Cyl), and secondly, by the vector representation method (Vector SE, Vector Sph and Vector Cyl). These calculated values were then compared with those of RV (RV SE, RV Sph and RV Cyl) provided by the proprietary software of the NVision-K 5001 using one-way analysis of variance (anova). The agreement between the methods was also assessed. The SE of the subjects ranged from -5.37 to -0.62 D (mean ± SD, = -2.89 ± 1.01 D). The Mean SE was in exact agreement with the Vector SE. There were no significant differences between the RV readings and those calculated using non-vectorial or vectorial methods for any of the refractive powers (SE, p = 0.99; Sph, p = 0.93; Cyl, p = 0.24). The (mean ± SD) differences were: RV SE vs Mean SE (and also RV SE vs Vector SE) -0.01 ± 0.06 D; RV Sph vs Mean Sph, -0.01 ± 0.05 D; RV Sph vs Vector Sph, -0.04 ± 0.06 D; RV Cyl vs Mean Cyl, 0.01 ± 0.07 D; RV Cyl vs Vector Cyl, 0.06 ± 0.09 D. Ninety-eight percent of RV reading differed from their non-vectorial or vectorial counterparts by less than 0.25 D. The RV values showed good agreement to the results calculated using conventional methods. Although the formula used to calculate RV by the NVision-K 5001 autorefractor is proprietary, our results provide validation for the use of RV measurements in clinical practice and vision science research. © 2013 The Authors Ophthalmic & Physiological Optics © 2013 The College of Optometrists.

Study of gas-phase O-H bond dissociation enthalpies and ionization potentials of substituted phenols - Applicability of ab initio and DFT/B3LYP methods

NASA Astrophysics Data System (ADS)

Klein, Erik; Lukeš, Vladimír

2006-11-01

In this paper, the study of phenol and 37 compounds representing various ortho-, para-, and meta-substituted phenols is presented. Molecules and their radical structures were studied using ab initio methods with inclusion of correlation energy and DFT in order to calculate the O-H bond dissociation enthalpies (BDEs) and vertical ionization potentials (IPs). Calculated BDEs and IPs were compared with available experimental values to ascertain the suitability of used methods, especially for the description of the substituent induced changes in BDE and IP. MP2, MP3, and MP4 methods do not give reliable results, since they significantly underestimate substituent induced changes in BDE and do not reflect distinct effect of substituents related to para and meta position correctly. DFT/B3LYP method reflects the effect of substituents on BDE satisfactorily, though ΔBDEs are in narrower range than experimental values. BDE of phenol was calculated also using CCSD(T) method in various basis sets. Both, DFT and HF methods describe the effect of substituents on IP identically. However, DFT considerably underestimates individual values. HF method gives IPs in very good agreement with experimental data. Obtained results show that dependences of BDEs and IPs on Hammett constants of the substituents are linear. Linearity of DFT BDE vs. IP dependence is even better than the dependences on Hammett constants and obtained equations allow estimating of O-H BDEs of meta- and para-substituted phenols from calculated IPs.

Preliminary assessment of atmospheric turbidity at Dhahran, Saudi Arabia

NASA Astrophysics Data System (ADS)

Abdelrahman, M. A.; Nimmo, B. G.

Spectral beam solar radiation measurements for the period July 1980 to June 1981 were made in Dhahran, Saudi Arabia (Lat. 26° 23', Long. 50° 00'), using broad-band niter techniques. Schott filters (OG1, RG2 and R08) arranged on an automatically rotated disk mounted on an Eppley Normal Incidence Pyrhcliometer were used for the measurements. The Beer-Lambert relation was used to calculate optical depths from which values of the Angström Coefficient of Turbidity, β, were obtained for the wavelength exponent, α = 1.3. In addition, Herovanu's method was used to obtain α and β values for each month. The 12-month average values of β and α were 0.22 and 1.28, respectively.

Noise power spectra of images from digital mammography detectors.

PubMed

Williams, M B; Mangiafico, P A; Simoni, P U

1999-07-01

Noise characterization through estimation of the noise power spectrum (NPS) is a central component of the evaluation of digital x-ray systems. We begin with a brief review of the fundamentals of NPS theory and measurement, derive explicit expressions for calculation of the one- and two-dimensional (1D and 2D) NPS, and discuss some of the considerations and tradeoffs when these concepts are applied to digital systems. Measurements of the NPS of two detectors for digital mammography are presented to illustrate some of the implications of the choices available. For both systems, two-dimensional noise power spectra obtained over a range of input fluence exhibit pronounced asymmetry between the orthogonal frequency dimensions. The 2D spectra of both systems also demonstrate dominant structures both on and off the primary frequency axes indicative of periodic noise components. Although the two systems share many common noise characteristics, there are significant differences, including markedly different dark-noise magnitudes, differences in NPS shape as a function of both spatial frequency and exposure, and differences in the natures of the residual fixed pattern noise following flat fielding corrections. For low x-ray exposures, quantum noise-limited operation may be possible only at low spatial frequency. Depending on the method of obtaining the 1D NPS (i.e., synthetic slit scanning or slice extraction from the 2D NPS), on-axis periodic structures can be misleadingly smoothed or missed entirely. Our measurements indicate that for these systems, 1D spectra useful for the purpose of detective quantum efficiency calculation may be obtained from thin cuts through the central portion of the calculated 2D NPS. On the other hand, low-frequency spectral values do not converge to an asymptotic value with increasing slit length when 1D spectra are generated using the scanned synthetic slit method. Aliasing can contribute significantly to the digital NPS, especially near the Nyquist frequency. Calculation of the theoretical presampling NPS and explicit inclusion of aliased noise power shows good agreement with measured values.

A multi-state fragment charge difference approach for diabatic states in electron transfer: Extension and automation

NASA Astrophysics Data System (ADS)

Yang, Chou-Hsun; Hsu, Chao-Ping

2013-10-01

The electron transfer (ET) rate prediction requires the electronic coupling values. The Generalized Mulliken-Hush (GMH) and Fragment Charge Difference (FCD) schemes have been useful approaches to calculate ET coupling from an excited state calculation. In their typical form, both methods use two eigenstates in forming the target charge-localized diabatic states. For problems involve three or four states, a direct generalization is possible, but it is necessary to pick and assign the locally excited or charge-transfer states involved. In this work, we generalize the 3-state scheme for a multi-state FCD without the need of manual pick or assignment for the states. In this scheme, the diabatic states are obtained separately in the charge-transfer or neutral excited subspaces, defined by their eigenvalues in the fragment charge-difference matrix. In each subspace, the Hamiltonians are diagonalized, and there exist off-diagonal Hamiltonian matrix elements between different subspaces, particularly the charge-transfer and neutral excited diabatic states. The ET coupling values are obtained as the corresponding off-diagonal Hamiltonian matrix elements. A similar multi-state GMH scheme can also be developed. We test the new multi-state schemes for the performance in systems that have been studied using more than two states with FCD or GMH. We found that the multi-state approach yields much better charge-localized states in these systems. We further test for the dependence on the number of state included in the calculation of ET couplings. The final coupling values are converged when the number of state included is increased. In one system where experimental value is available, the multi-state FCD coupling value agrees better with the previous experimental result. We found that the multi-state GMH and FCD are useful when the original two-state approach fails.

Interior radiances in optically deep absorbing media. 1: Exact solutions for one-dimensional model

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Plass, G. N.

1973-01-01

The exact solutions are obtained for a one dimensional model of a scattering and absorbing medium. The results are given for both the reflected and transmitted radiance for any arbitrary surface albedo as well as for the interior radiance. These same quantities are calculated by the matrix operator method. The relative error of the solutions is obtained by comparison with the exact solutions as well as by an error analysis of the equations. The importance of an accurate starting value for the reflection and transmission operators is shown. A fourth order Runge-Kutta method can be used to solve the differential equations satisfied by these operators in order to obtain such accurate starting values.

Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

PubMed

Eddy, Nnabuk O; Ibok, Udo J; Ebenso, Eno E; El Nemr, Ahmed; El Ashry, El Sayed H

2009-09-01

The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

Study on the initial value for the exterior orientation of the mobile version

NASA Astrophysics Data System (ADS)

Yu, Zhi-jing; Li, Shi-liang

2011-10-01

Single mobile vision coordinate measurement system is in the measurement site using a single camera body and a notebook computer to achieve three-dimensional coordinates. To obtain more accurate approximate values of exterior orientation calculation in the follow-up is very important in the measurement process. The problem is a typical one for the space resection, and now studies on this topic have been widely conducted in research. Single-phase space resection mainly focuses on two aspects: of co-angular constraint based on the method, its representatives are camera co-angular constraint pose estimation algorithm and the cone angle law; the other is a direct linear transformation (DLT). One common drawback for both methods is that the CCD lens distortion is not considered. When the initial value was calculated with the direct linear transformation method, the distribution and abundance of control points is required relatively high, the need that control points can not be distributed in the same plane must be met, and there are at least six non- coplanar control points. However, its usefulness is limited. Initial value will directly influence the convergence and convergence speed of the ways of calculation. This paper will make the nonlinear of the total linear equations linearized by using the total linear equations containing distorted items and Taylor series expansion, calculating the initial value of the camera exterior orientation. Finally, the initial value is proved to be better through experiments.

Unstable optical resonator loss calculations using the prony method.

PubMed

Siegman, A E; Miller, H Y

1970-12-01

The eigenvalues for all the significant low-order resonant modes of an unstable optical resonator with circular mirrors are computed using an eigenvalue method called the Prony method. A general equivalence relation is also given, by means of which one can obtain the design parameters for a single-ended unstable resonator of the type usually employed in practical lasers, from the calculated or tabulated values for an equivalent symmetric or double-ended unstable resonator.

Determination of the Pressure Drag of Airfoils by Integration of Surface Pressures

NASA Technical Reports Server (NTRS)

Phillips, William H.

1990-01-01

A study was conducted of the causes of pressure drag of subsonic airfoils. In a previous paper by the author, the pressure drag is obtained by calculating the total drag from the momentum defect in the boundary layer at the trailing edge and subtracting the friction drag obtained from integration of surface friction along the chord. Herein, the pressure drag is obtained by integrating the streamwise components of surface pressure around the airfoil. Studies were made to verify the accuracy of the integration procedure. The values of pressure drag were much smaller than those obtained by the previous method. This lack of agreement is attributed to the difficulty of calculating boundary layer conditions in the vicinity of the trailing edge and to the extreme sensitivity of the circulation and lift to the trailing edge conditions. The results of these studies are compared with those of previous investigations.

The experimental and calculated characteristics of 22 tapered wings

NASA Technical Reports Server (NTRS)

Anderson, Raymond F

1938-01-01

The experimental and calculated aerodynamic characteristics of 22 tapered wings are compared, using tests made in the variable-density wind tunnel. The wings had aspect ratios from 6 to 12 and taper ratios from 1:6:1 and 5:1. The compared characteristics are the pitching moment, the aerodynamic-center position, the lift-curve slope, the maximum lift coefficient, and the curves of drag. The method of obtaining the calculated values is based on the use of wing theory and experimentally determined airfoil section data. In general, the experimental and calculated characteristics are in sufficiently good agreement that the method may be applied to many problems of airplane design.

Unveiling signatures of interdecadal climate changes by Hilbert analysis

NASA Astrophysics Data System (ADS)

Zappalà, Dario; Barreiro, Marcelo; Masoller, Cristina

2017-04-01

A recent study demonstrated that, in a class of networks of oscillators, the optimal network reconstruction from dynamics is obtained when the similarity analysis is performed not on the original dynamical time series, but on transformed series obtained by Hilbert transform. [1] That motivated us to use Hilbert transform to study another kind of (in a broad sense) "oscillating" series, such as the series of temperature. Actually, we found that Hilbert analysis of SAT (Surface Air Temperature) time series uncovers meaningful information about climate and is therefore a promising tool for the study of other climatological variables. [2] In this work we analysed a large dataset of SAT series, performing Hilbert transform and further analysis with the goal of finding signs of climate change during the analysed period. We used the publicly available ERA-Interim dataset, containing reanalysis data. [3] In particular, we worked on daily SAT time series, from year 1979 to 2015, in 16380 points arranged over a regular grid on the Earth surface. From each SAT time series we calculate the anomaly series and also, by using the Hilbert transform, we calculate the instantaneous amplitude and instantaneous frequency series. Our first approach is to calculate the relative variation: the difference between the average value on the last 10 years and the average value on the first 10 years, divided by the average value over all the analysed period. We did this calculations on our transformed series: frequency and amplitude, both with average values and standard deviation values. Furthermore, to have a comparison with an already known analysis methods, we did these same calculations on the anomaly series. We plotted these results as maps, where the colour of each site indicates the value of its relative variation. Finally, to gain insight in the interpretation of our results over real SAT data, we generated synthetic sinusoidal series with various levels of additive noise. By applying Hilbert analysis to the synthetic data, we uncovered a clear trend between mean amplitude and mean frequency: as the noise level grows, the amplitude increases while the frequency decreases. Research funded in part by AGAUR (Generalitat de Catalunya), EU LINC project (Grant No. 289447) and Spanish MINECO (FIS2015-66503-C3-2-P).

Effects of different crystal faces on the surface charge of colloidal goethite (α-FeOOH) particles: an experimental and modeling study

NASA Astrophysics Data System (ADS)

Gaboriaud, Fabien; Ehrhardt, Jean-Jacques

2003-03-01

The surface charge of colloidal particles is usually determined by potentiometric titration. These acid-base titrations make it possible to measure the pH of point-of-zero charge (pzc) for oxide minerals. This macroscopic property is the most important parameter used in surface complexation modeling to reproduce experimental data. The pzc values of goethite reported in the literature vary between 7.0 and 9.5. Carbonate adsorption and/or surface morphology are thought to account for this wide range. We demonstrate a procedure for the removal of the carbonate ions that initially adsorb on goethite and strongly affect the titration curves and pzc determination. We also investigated the crystal-face-specific reactivity of two morphologically different goethites. The z-profiles obtained from atomic force microscopy (AFM) images showed that the goethite with the smallest specific surface area ( S = 49 m 2/g, denoted G49) exhibits 70% of the (001) face, whereas this value is only 30% for the goethite with largest specific surface area ( S = 95 m 2/g, denoted G95). This morphologic difference results in slightly different pzc values: 9.0 for G49 goethite and 9.1 for G95 geothite. These experimental pzc values have been correlated with multisite complexation calculations using both the full-site and the 1-pK approaches. We used the full-site approach to consider all of the configurations of hydrogen bond interactions with surface site. The resulting mean charges gave estimated pzc values of 8.9 and 9.2 for the (001) and (101) faces, respectively. Considering these theoretical pzc values for individual faces and the face distributions obtained from AFM analysis, the calculated pzc values are in full agreement with the experimental pzc values. However, this morphologic difference is more expressed in surface charge values than in the pzc values. Indeed, the surface charge of G49 goethite is much higher than that of G95 goethite, and the 1-pK calculations make it possible to fit the titration data satisfactorily.

Calculating the ankylosing spondylitis disease activity score if the conventional c-reactive protein level is below the limit of detection or if high-sensitivity c-reactive protein is used: an analysis in the DESIR cohort.

PubMed

Machado, Pedro; Navarro-Compán, Victoria; Landewé, Robert; van Gaalen, Floris A; Roux, Christian; van der Heijde, Désirée

2015-02-01

The Ankylosing Spondylitis Disease Activity Score (ASDAS) is a composite measure of disease activity in axial spondyloarthritis. The aims of this study were to determine the most appropriate method for calculating the ASDAS using the C-reactive protein (CRP) level when the conventional CRP level was below the limit of detection, to determine how low CRP values obtained by high-sensitivity CRP (hsCRP) measurement influence ASDAS-CRP results, and to test agreement between different ASDAS formulae. Patients with axial spondyloarthritis who had a conventional CRP level below the limit of detection (5 mg/liter) were selected (n = 257). The ASDAS–conventional CRP with 11 different imputations for the conventional CRP value (range 0–5 mg/liter, at 0.5-mg/liter intervals) was calculated. The ASDAS-hsCRP and ASDAS using the erythrocyte sedimentation rate (ESR) were also calculated. Agreement between the ASDAS formulae was tested. The ASDAS-hsCRP showed better agreement with the ASDAS-CRP calculated using the conventional CRP imputation values of 1.5 and 2.0 mg/liter and with the ASDAS-ESR than with other imputed formulae. Disagreement occurred mainly in lower disease activity states (inactive/moderate disease activity). When the CRP value was <2 mg/liter, the resulting ASDAS-CRP scores may have been inappropriately low. When the conventional CRP level is below the limit of detection or when the hsCRP level is <2 mg/liter, the constant value of 2 mg/liter should be used to calculate the ASDAS-CRP score. There is good agreement between the ASDAS-hsCRP and ASDAS-ESR; however, formulae are not interchangeable.

[Reevaluation of the time course of the effect of propofol described with the Schnider pharmacokinetic model].

PubMed

Sepúlveda, P O; Mora, X

2012-12-01

The first order plasma-effect-site equilibration rate constant (k(e0)) links the pharmacokinetics (PK) and pharmacodynamics (PD) of a given drug. This constant, calculated for each specific PK drug model, allowed us to predict the course of the effect in a target controlled infusion (TCI). The PK-PD model of propofol, published by Schnider et al., calculated a k(e0) value of 0.456min(-1) and a corresponding time to peak effect (t peak) of 1.6min. The aim of this study was to reevaluate the k(e0) value for the predicted Schnider model of propofol, with data from a complete effect curve obtained by monitoring the bispectral index (BIS). The study included 35 healthy adult patients (18-90 years) scheduled for elective surgery with standard monitoring and using the BIS XP(®) (Aspect), and who received a propofol infusion to reach a plasma target of 12 μg/ml in 4min. The infusion was then stopped, obtaining a complete effect curve when the patient woke up. The Anestfusor™ (University of Chile) software was used to control the infusion pumps, calculate the plasma concentration plotted by Schnider PK model, and to store the BIS data every second. Loss (LOC) and recovery (ROC) of consciousness was assessed and recorded. Using a traditional parametric method using the "k(e0) Objective function" of the PK-PD tools for Excel, the individual and population k(e0) was calculated. Predictive Smith tests (Pk) and Student t test were used for statistical analysis. A P<.05 indicated significance. The evaluation included 21 male and 14 female patients (18 to 90 years). We obtained 1,001 (±182) EEG data and the corresponding calculated plasma concentration for each case. The population k(e0) obtained was 0.144min(-1) (SD±0.048), very different from the original model (P<.001). This value corresponds with a t peak of 2.45min. The predictive performance (Pk) for the new model was 0.9 (SD±0.03), but only 0.78 (SD±0.06) for the original (P<.001). With a baseline BIS of 95.8 (SD±2.34), the BIS at LOC was 77.48 (SD±9.6) and 74.65(SD±6.3) at ROC (P=.027). The calculated Ce in the original model at LOC and ROC were 5.9 (SD±1.35)/1.08 μg/ml (SD±0.32) (P<.001), respectively, and 2.3 (SD±0.63)/2.0 μg/ml (SD±0.65) (NS) for the new model. The values between LOC/ROC were significantly different between the 2 models (P<.001). No differences in k(e0) value were found between males and females, but in the new model the k(e0) was affected by age as a covariable (0.26-[age×0.0022]) (P<.05). The dynamic relationship between propofol plasma concentrations predicted by Schnider's pharmacokinetic model and its hypnotic effect measured with BIS was better characterized with a smaller k(e0) value (slower t½k(e0)) than that present in the original model, with an age effect also not described before. Copyright © 2011 Sociedad Española de Anestesiología, Reanimación y Terapéutica del Dolor. Published by Elsevier España. All rights reserved.

Direct hydride shift mechanism and stereoselectivity of P450nor confirmed by QM/MM calculations.

PubMed

Krámos, Balázs; Menyhárd, Dóra K; Oláh, Julianna

2012-01-19

Nitric oxide reductase (P450(nor)) found in Fusarium oxysporum catalyzes the reduction of nitric oxide to N(2)O in a multistep process. The reducing agent, NADH, is bound in the distal pocket of the enzyme, and direct hydride transfer occurs from NADH to the nitric oxide bound heme enzyme, forming intermediate I. Here we studied the possibility of hydride transfer from NADH to both the nitrogen and oxygen of the heme-bound nitric oxide, using quantum chemical and combined quantum mechanics/molecular mechanics (QM/MM) calculations, on two different protein models, representing both possible stereochemistries, a syn- and an anti-NADH arrangement. All calculations clearly favor hydride transfer to the nitrogen of nitric oxide, and the QM-only barrier and kinetic isotope effects are good agreement with the experimental values of intermediate I formation. We obtained higher barriers in the QM/MM calculations for both pathways, but hydride transfer to the nitrogen of nitric oxide is still clearly favored. The barriers obtained for the syn, Pro-R conformation of NADH are lower and show significantly less variation than the barriers obtained in the case of anti conformation. The effect of basis set and wide range of functionals on the obtained results are also discussed.

Nuclear matter parameters and optical model analysis of proton elastic scattering on the doubly magic nucleus 40Ca

NASA Astrophysics Data System (ADS)

Khalaf, A. M.; Khalifa, M. M.; Solieman, A. H. M.; Comsan, M. N. H.

2018-01-01

Owing to its doubly magic nature having equal numbers of protons and neutrons, the 40Ca nuclear scattering can be successfully described by the optical model that assumes a spherical nuclear potential. Therefore, optical model analysis was employed to calculate the elastic scattering cross section for p +40Ca interaction at energies from 9 to 22 MeV as well as the polarization at energies from 10 to 18.2 MeV. New optical model parameters (OMPs) were proposed based on the best fitting to experimental data. It is found that the best fit OMPs depend on the energy by smooth relationships. The results were compared with other OMPs sets regarding their chi square values (χ2). The obtained OMP's set was used to calculate the volume integral of the potentials and the root mean square (rms) value of nuclear matter radius of 40Ca. In addition, 40Ca bulk nuclear matter properties were discussed utilizing both the obtained rms radius and the Thomas-Fermi rms radius calculated using spherical Hartree-Fock formalism employing Skyrme type nucleon-nucleon force. The nuclear scattering SCAT2000 FORTRAN code was used for the optical model analysis.

Development of an efficient procedure for calculating the aerodynamic effects of planform variation

NASA Technical Reports Server (NTRS)

Mercer, J. E.; Geller, E. W.

1981-01-01

Numerical procedures to compute gradients in aerodynamic loading due to planform shape changes using panel method codes were studied. Two procedures were investigated: one computed the aerodynamic perturbation directly; the other computed the aerodynamic loading on the perturbed planform and on the base planform and then differenced these values to obtain the perturbation in loading. It is indicated that computing the perturbed values directly can not be done satisfactorily without proper aerodynamic representation of the pressure singularity at the leading edge of a thin wing. For the alternative procedure, a technique was developed which saves most of the time-consuming computations from a panel method calculation for the base planform. Using this procedure the perturbed loading can be calculated in about one-tenth the time of that for the base solution.

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

Earthquake hazard analysis for the different regions in and around Aǧrı

NASA Astrophysics Data System (ADS)

Bayrak, Erdem; Yilmaz, Şeyda; Bayrak, Yusuf

2016-04-01

We investigated earthquake hazard parameters for Eastern part of Turkey by determining the a and b parameters in a Gutenberg-Richter magnitude-frequency relationship. For this purpose, study area is divided into seven different source zones based on their tectonic and seismotectonic regimes. The database used in this work was taken from different sources and catalogues such as TURKNET, International Seismological Centre (ISC), Incorporated Research Institutions for Seismology (IRIS) and The Scientific and Technological Research Council of Turkey (TUBITAK) for instrumental period. We calculated the a value, b value, which is the slope of the frequency-magnitude Gutenberg-Richter relationship, from the maximum likelihood method (ML). Also, we estimated the mean return periods, the most probable maximum magnitude in the time period of t-years and the probability for an earthquake occurrence for an earthquake magnitude ≥ M during a time span of t-years. We used Zmap software to calculate these parameters. The lowest b value was calculated in Region 1 covered Cobandede Fault Zone. We obtain the highest a value in Region 2 covered Kagizman Fault Zone. This conclusion is strongly supported from the probability value, which shows the largest value (87%) for an earthquake with magnitude greater than or equal to 6.0. The mean return period for such a magnitude is the lowest in this region (49-years). The most probable magnitude in the next 100 years was calculated and we determined the highest value around Cobandede Fault Zone. According to these parameters, Region 1 covered the Cobandede Fault Zone and is the most dangerous area around the Eastern part of Turkey.

Automatic Seizure Detection Based on Morphological Features Using One-Dimensional Local Binary Pattern on Long-Term EEG.

PubMed

Shanir, P P Muhammed; Khan, Kashif Ahmad; Khan, Yusuf Uzzaman; Farooq, Omar; Adeli, Hojjat

2017-12-01

Epileptic neurological disorder of the brain is widely diagnosed using the electroencephalography (EEG) technique. EEG signals are nonstationary in nature and show abnormal neural activity during the ictal period. Seizures can be identified by analyzing and obtaining features of EEG signal that can detect these abnormal activities. The present work proposes a novel morphological feature extraction technique based on the local binary pattern (LBP) operator. LBP provides a unique decimal value to a sample point by weighing the binary outcomes after thresholding the neighboring samples with the present sample point. These LBP values assist in capturing the rising and falling edges of the EEG signal, thus providing a morphologically featured discriminating pattern for epilepsy detection. In the present work, the variability in the LBP values is measured by calculating the sum of absolute difference of the consecutive LBP values. Interquartile range is calculated over the preprocessed EEG signal to provide dispersion measure in the signal. For classification purpose, K-nearest neighbor classifier is used, and the performance is evaluated on 896.9 hours of data from CHB-MIT continuous EEG database. Mean accuracy of 99.7% and mean specificity of 99.8% is obtained with average false detection rate of 0.47/h and sensitivity of 99.2% for 136 seizures.

Age and sex based reference values for incidental coronary artery and thoracic aorta calcifications on routine clinical chest CT: a powerful tool to appreciate available imaging findings.

PubMed

Jairam, Pushpa M; de Jong, Pim A; Mali, Willem P Th M; Gondrie, Martijn J A; Jacobs, Peter C A; van der Graaf, Yolanda

2014-08-01

To establish age and gender specific reference values for incidental coronary artery and thoracic aorta calcification scores on routine diagnostic CT scans. These reference values can aid in structured reporting and interpretation of readily available imaging data by chest CT readers in routine practice. A random sample of 1572 (57% male, median age 61 years) was taken from a study population of 12,063 subjects who underwent diagnostic chest CT for non-cardiovascular indications between January 2002 and December 2005. Coronary artery and thoracic aorta calcifications were graded using a validated ordinal score. The 25th, 50th and 75th percentile cut points were calculated for the coronary artery and thoracic aorta calcification scores within each age/gender stratum. The 75th percentile cut points for coronary artery calcification scores were higher for men than for women across all age groups, with the exception of the lowest age group. The 75th percentile cut points for thoracic aorta calcifications scores were comparable for both genders across all age groups. Based on the obtained age and gender reference values a calculation tool is provided, that allows one to enter an individual's age, gender and calcification scores to obtain the corresponding estimated percentiles. The calculation tool as provided in this study can be used in daily practice by CT readers to examine whether a subject has high calcifications scores relative to others with the same age and gender. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Stark broadening parameters and transition probabilities of persistent lines of Tl II

NASA Astrophysics Data System (ADS)

de Andrés-García, I.; Colón, C.; Fernández-Martínez, F.

2018-05-01

The presence of singly ionized thallium in the stellar atmosphere of the chemically peculiar star χ Lupi was reported by Leckrone et al. in 1999 by analysis of its stellar spectrum obtained with the Goddard High Resolution Spectrograph (GHRS) on board the Hubble Space Telescope. Atomic data about the spectral line of 1307.50 Å and about the hyperfine components of the spectral lines of 1321.71 Å and 1908.64 Å were taken from different sources and used to analyse the isotopic abundance of thallium II in the star χ Lupi. From their results the authors concluded that the photosphere of the star presents an anomalous isotopic composition of Tl II. A study of the atomic parameters of Tl II and of the broadening by the Stark effect of its spectral lines (and therefore of the possible overlaps of these lines) can help to clarify the conclusions about the spectral abundance of Tl II in different stars. In this paper we present calculated values of the atomic transition probabilities and Stark broadening parameters for 49 spectral lines of Tl II obtained by using the Cowan code including core polarization effects and the Griem semiempirical approach. Theoretical values of radiative lifetimes for 11 levels (eight with experimental values in the bibliography) are calculated and compared with the experimental values in order to test the quality of our results. Theoretical trends of the Stark width and shift parameters versus the temperature for spectral lines of astrophysical interest are displayed. Trends of our calculated Stark width for the isoelectronic sequence Tl II-Pb III-Bi IV are also displayed.

Output calculation of electron therapy at extended SSD using an improved LBR method.

PubMed

Alkhatib, Hassaan A; Gebreamlak, Wondesen T; Tedeschi, David J; Mihailidis, Dimitris; Wright, Ben W; Neglia, William J; Sobash, Philip T; Fontenot, Jonas D

2015-02-01

To calculate the output factor (OPF) of any irregularly shaped electron beam at extended SSD. Circular cutouts were prepared from 2.0 cm diameter to the maximum possible size for 15 × 15 applicator cone. In addition, two irregular cutouts were prepared. For each cutout, percentage depth dose (PDD) at the standard SSD and doses at different SSD values were measured using 6, 9, 12, and 16 MeV electron beam energies on a Varian 2100C LINAC and the distance at which the central axis electron fluence becomes independent of cutout size was determined. The measurements were repeated with an ELEKTA Synergy LINAC using 14 × 14 applicator cone and electron beam energies of 6, 9, 12, and 15 MeV. The PDD measurements were performed using a scanning system and two diodes-one for the signal and the other a stationary reference outside the tank. The doses of the circular cutouts at different SSDs were measured using PTW 0.125 cm(3) Semiflex ion-chamber and EDR2 films. The electron fluence was measured using EDR2 films. For each circular cutout, the lateral buildup ratio (LBR) was calculated from the measured PDD curve using the open applicator cone as the reference field. The effective SSD (SSDeff) of each circular cutout was calculated from the measured doses at different SSD values. Using the LBR value and the radius of the circular cutout, the corresponding lateral spread parameter [σR(z)] was calculated. Taking the cutout size dependence of σR(z) into account, the PDD curves of the irregularly shaped cutouts at the standard SSD were calculated. Using the calculated PDD curve of the irregularly shaped cutout along with the LBR and SSDeff values of the circular cutouts, the output factor of the irregularly shaped cutout at extended SSD was calculated. Finally, both the calculated PDD curves and output factor values were compared with the measured values. The improved LBR method has been generalized to calculate the output factor of electron therapy at extended SSD. The percentage difference between the calculated and the measured output factors of irregularly shaped cutouts in a clinical useful SSD region was within 2%. Similar results were obtained for all available electron energies of both Varian 2100C and ELEKTA Synergy machines.

Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

PubMed Central

Wang, Xianlong; Wang, Chengfei; Zhao, Hui

2012-01-01

Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In order to differentiate the error due to the chemical shielding tensor calculation from that due to the inadequacy of the molecular geometry prediction, single-crystal X-ray diffraction determined structures were used to build the isolated molecule models for calculating the chemical shifts. The results were compared with those obtained using the calculated geometries at the B3LYP/6-31G(d) level. The isotropic chemical shielding constants computed at different levels have strong linear correlations even though the absolute values differ in tens of ppm. The root-mean-square difference between the experimental chemical shifts and the calculated values is approximately 5 ppm for the calculations based on the X-ray structures, but more than 10 ppm for the calculations based on the computed geometries. The result indicates that the popular theoretical models are adequate in calculating the chemical shifts while an accurate molecular geometry is more critical. PMID:23203134

An Analytical Approach to Obtaining JWL Parameters from Cylinder Tests

NASA Astrophysics Data System (ADS)

Sutton, Ben; Ferguson, James

2015-06-01

An analytical method for determining parameters for the JWL equation of state (EoS) from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated parameters and pressure-volume (p-V) curves agree with those produced by hydro-code modelling. The calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-V curve. The calculated and model energies are 8.64 GPa and 8.76 GPa respectively.

Evaluation of a short dynamic 18F-fluoride PET/CT scanning method to assess bone metabolic activity in spinal orthopedics.

PubMed

Peters, Marloes J M; Wierts, Roel; Jutten, Elisabeth M C; Halders, Servé G E A; Willems, Paul C P H; Brans, Boudewijn

2015-11-01

A complication after spinal fusion surgery is pseudarthrosis, but its radiological diagnosis is of limited value. (18)F-fluoride PET with its ability to assess bone metabolism activity could be of value. The goal of this study was to assess the clinical feasibility of calculating the static standardized uptake value (SUV) from a short dynamic scan without the use of blood sampling, thereby obtaining all dynamic and static parameters in a scan of only 30 min. This approach was tested on a retrospective patient population with persisting pain after spinal fusion surgery. In 16 patients, SUVs (SUV max, SUV mean) and kinetic parameters (K 1, k 2, k 3, v b, K i,NLR, K 1/k 2, k 3/(k 2 + k 3), K i,patlak) were derived from static and dynamic PET/CT scans of operated and control regions of the spine, after intravenous administration of 156-214 MBq (18)F-fluoride. Parameter differences between control and operated regions, as well as between pseudarthrosis and fused segments were evaluated. SUVmean at 30 and 60 min was calculated from kinetic parameters obtained from the dynamic data set (SUV mean,2TCM). Agreement between measured and calculated SUVs was evaluated through Bland-Altman plots. Overall, statistically significant differences between control and operated regions were observed for SUV max, SUV mean, K i,NLR, K i,patlak, K 1/k 2 and k 3/(k 2 + k 3). Diagnostic CT showed pseudarthrosis in 6/16 patients, while in 10/16 patients, segments were fused. Of all parameters, only those regarding the incorporation of bone [K i,NLR, K i,patlak, k 3/(k 2 + k 3)] differed statistically significant in the intervertebral disc space between the pseudarthrosis and fused patients group. The mean values of the patient-specific blood clearance rate [Formula: see text] differed statistically significant between the pseudarthrosis and the fusion group, with a p value of 0.011. This may correspond with the lack of statistical significance of the SUV values between pseudarthrosis and fused patients. Bland-Altman plots show that calculated SUV mean,2TCM values corresponded well with the measured SUV mean values. This study shows the feasibility of a 30-min dynamic (18)F-fluoride PET/CT scanning and this may provide dynamic parameters clinically relevant to the diagnosis of pseudarthrosis.

Structural, electronic, and elastic properties of CuFeS2: first-principles study

NASA Astrophysics Data System (ADS)

Zhou, Meng; Gao, Xiang; Cheng, Yan; Chen, Xiangrong; Cai, Lingcang

2015-03-01

The structural, electronic, and elastic properties of CuFeS2 have been investigated by using the generalized gradient approximation (GGA), GGA + U (on-site Coulomb repulsion energy), the local density approximation (LDA), and the LDA + U approach in the frame of density functional theory. It is shown that when the GGA + U formalism is selected with a U value of 3 eV for the 3d state of Fe, the calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA + U calculations indicate that CuFeS2 is a semiconductor with a band gap of 0.552 eV and with a magnetic moment of 3.64 µB per Fe atom, which are well consistent with the experimental results. Combined with the density of states, the band structure characteristics of CuFeS2 have been analyzed and their origins have been specified, which reveals a hybridization existing between Fe-3d, Cu-3s, and S-3p, respectively. The charge and Mulliken population analyses indicate that CuFeS2 is a covalent crystal. Moreover, the calculated elastic constants prove that CuFeS2 is mechanically stable but anisotropic. The bulk modulus obtained from elastic constants is 87.1 GPa, which agrees well with the experimental value of 91 ± 15 GPa and better than the theoretical bulk modulus 74 GPa obtained from GGA method by Lazewski et al. The obtained shear modulus and Debye temperature are 21.0 GPa and 287 K, respectively, and the latter accords well with the available experimental value. It is expected that our work can provide useful information to further investigate CuFeS2 from both the experimental and theoretical sides.

Local stellar kinematics from RAVE data—VIII. Effects of the Galactic disc perturbations on stellar orbits of red clump stars

NASA Astrophysics Data System (ADS)

Önal Taş, Ö.; Bilir, S.; Plevne, O.

2018-02-01

We aim to probe the dynamic structure of the extended Solar neighborhood by calculating the radial metallicity gradients from orbit properties, which are obtained for axisymmetric and non-axisymmetric potential models, of red clump (RC) stars selected from the RAdial Velocity Experiment's Fourth Data Release. Distances are obtained by assuming a single absolute magnitude value in near-infrared, i.e. M_{Ks}=-1.54±0.04 mag, for each RC star. Stellar orbit parameters are calculated by using the potential functions: (i) for the MWPotential2014 potential, (ii) for the same potential with perturbation functions of the Galactic bar and transient spiral arms. The stellar age is calculated with a method based on Bayesian statistics. The radial metallicity gradients are evaluated based on the maximum vertical distance (z_{max}) from the Galactic plane and the planar eccentricity (ep) of RC stars for both of the potential models. The largest radial metallicity gradient in the 0< z_{max} ≤0.5 kpc distance interval is -0.065±0.005 dex kpc^{-1} for a subsample with ep≤0.1, while the lowest value is -0.014±0.006 dex kpc^{-1} for the subsample with ep≤0.5. We find that at z_{max}>1 kpc, the radial metallicity gradients have zero or positive values and they do not depend on ep subsamples. There is a large radial metallicity gradient for thin disc, but no radial gradient found for thick disc. Moreover, the largest radial metallicity gradients are obtained where the outer Lindblad resonance region is effective. We claim that this apparent change in radial metallicity gradients in the thin disc is a result of orbital perturbation originating from the existing resonance regions.

Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.

PubMed

Persona, Marek; Kutarov, Vladimir V; Kats, Boris M; Persona, Andrzej; Marczewska, Barbara

2007-01-01

The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.

Application of tristimulus colorimetry to estimate the carotenoids content in ultrafrozen orange juices.

PubMed

Meléndez-Martínez, Antonio J; Vicario, Isabel M; Heredia, Francisco J

2003-12-03

Tristimulus Colorimetry was applied to characterize the color of Valencia late orange juices. Color measurements were made against white background and black background. The profile of the main carotenoids related to the color of the juices was determined by HPLC. Significant correlations (p < 0.05) between b*, Cab* and h(ab) and the content of beta-cryptoxanthin, lutein + zeaxanthin and beta-carotene were found. The correlations between the color parameters L*, a*, b*, Cab* and h(ab) and the carotenoids content were also explored by partial least squares. The results obtained have shown that it is possible to obtain equations, by means of multiple regression models, which allow the determination of the individual carotenoid levels from the CIELAB color parameters, with R2 values always over 0.9. In this sense, equations have been proposed to calculate the retinol equivalents (1 RE = 1 microgram retinol = 12 micrograms beta-carotene = 24 micrograms alpha-carotene = 24 micrograms beta-cryptoxanthin) of the orange juice analyzed as a function of the color parameters calculated from measurement made against white and black backgrounds. The average RE per liter of juice obtained by HPLC was 51.07 +/- 18.89, whereas employing these equations, average RE values obtained were 51.16 +/- 1.36 and 51.21 +/- 1.70 for white background and black background, respectively.

Influence of echo time in quantitative proton MR spectroscopy using LCModel.

PubMed

Yamamoto, Tetsuya; Isobe, Tomonori; Akutsu, Hiroyoshi; Masumoto, Tomohiko; Ando, Hiroki; Sato, Eisuke; Takada, Kenta; Anno, Izumi; Matsumura, Akira

2015-06-01

The objective of this study was to elucidate the influence on quantitative analysis using LCModel with the condition of echo time (TE) longer than the recommended values in the spectrum acquisition specifications. A 3T magnetic resonance system was used to perform proton magnetic resonance spectroscopy. The participants were 5 healthy volunteers and 11 patients with glioma. Data were collected at TE of 72, 144 and 288ms. LCModel was used to quantify several metabolites (N-acetylaspartate, creatine and phosphocreatine, and choline-containing compounds). The results were compared with quantitative values obtained by using the T2-corrected internal reference method. In healthy volunteers, when TE was long, the quantitative values obtained using LCModel were up to 6.8-fold larger (p<0.05) than those obtained using the T2-corrected internal reference method. The ratios of the quantitative values obtained by the two methods differed between metabolites (p<0.05). In patients with glioma, the ratios of quantitative values obtained by the two methods tended to be larger at longer TE, similarly to the case of healthy volunteers, and large between-individual variation in the ratios was observed. In clinical practice, TE is sometimes set longer than the value recommended for LCModel. If TE is long, LCModel overestimates the quantitative value since it cannot compensate for signal attenuation, and this effect is different for each metabolite and condition. Therefore, if TE is longer than recommended, it is necessary to account for the possibly reduced reliability of quantitative values calculated using LCModel. Copyright © 2015 Elsevier Inc. All rights reserved.

Diagnosis of skin cancer using image processing

NASA Astrophysics Data System (ADS)

Guerra-Rosas, Esperanza; Álvarez-Borrego, Josué; Coronel-Beltrán, Ángel

2014-10-01

In this papera methodology for classifying skin cancerin images of dermatologie spots based on spectral analysis using the K-law Fourier non-lineartechnique is presented. The image is segmented and binarized to build the function that contains the interest area. The image is divided into their respective RGB channels to obtain the spectral properties of each channel. The green channel contains more information and therefore this channel is always chosen. This information is point to point multiplied by a binary mask and to this result a Fourier transform is applied written in nonlinear form. If the real part of this spectrum is positive, the spectral density takeunit values, otherwise are zero. Finally the ratio of the sum of the unit values of the spectral density with the sum of values of the binary mask are calculated. This ratio is called spectral index. When the value calculated is in the spectral index range three types of cancer can be detected. Values found out of this range are benign injure.

Spectroscopic investigation, HOMO-LUMO and NLO studies on L-histidinium maleate based on DFT approach

NASA Astrophysics Data System (ADS)

Dhanavel, S.; Stephen, A.; Asirvatham, P. Samuel

2017-05-01

The molecular structure of the title compound L-Histidinium Maleate (LHM) was constructed and optimized based on Density Functional Theory method (DFT-B3LYP) with the 6-31G (d,p) basis set. The fundamental vibrational spectral assignment was analyzed with the aid of optimized structure of LHM. The study on electronic properties such as, HOMO-LUMO energies and absorption wavelength were performed using Time dependent DFT (TD-DFT) approach which reveals that energy transfer occur within the molecule. 13C NMR chemical shift values were measured using Gauge independent atomic orbital method (GIAO) and the obtained values are in good agreement with the reported experimental values. Hardness, ionization potential and electrophilicity index also calculated. The electric dipole moment (μtot) and hyperpolarizability (βtot) values of the investigated molecules were computed. The calculated value (β) was 3.7 times higher than that of urea, which confirms the LHM molecule is a potential candidate for NLO applications.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.

2008-06-01

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

PubMed

Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P

2008-06-14

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.

Adjusting Estimates of the Expected Value of Information for Implementation: Theoretical Framework and Practical Application.

PubMed

Andronis, Lazaros; Barton, Pelham M

2016-04-01

Value of information (VoI) calculations give the expected benefits of decision making under perfect information (EVPI) or sample information (EVSI), typically on the premise that any treatment recommendations made in light of this information will be implemented instantly and fully. This assumption is unlikely to hold in health care; evidence shows that obtaining further information typically leads to "improved" rather than "perfect" implementation. To present a method of calculating the expected value of further research that accounts for the reality of improved implementation. This work extends an existing conceptual framework by introducing additional states of the world regarding information (sample information, in addition to current and perfect information) and implementation (improved implementation, in addition to current and optimal implementation). The extension allows calculating the "implementation-adjusted" EVSI (IA-EVSI), a measure that accounts for different degrees of implementation. Calculations of implementation-adjusted estimates are illustrated under different scenarios through a stylized case study in non-small cell lung cancer. In the particular case study, the population values for EVSI and IA-EVSI were £ 25 million and £ 8 million, respectively; thus, a decision assuming perfect implementation would have overestimated the expected value of research by about £ 17 million. IA-EVSI was driven by the assumed time horizon and, importantly, the specified rate of change in implementation: the higher the rate, the greater the IA-EVSI and the lower the difference between IA-EVSI and EVSI. Traditionally calculated measures of population VoI rely on unrealistic assumptions about implementation. This article provides a simple framework that accounts for improved, rather than perfect, implementation and offers more realistic estimates of the expected value of research. © The Author(s) 2015.

SU-E-I-65: Estimation of Tagging Efficiency in Pseudo-Continuous Arterial Spin Labeling (pCASL) MRI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jen, M; Yan, F; Tseng, Y

2015-06-15

Purpose: pCASL was recommended as a potent approach for absolute cerebral blood flow (CBF) quantification in clinical practice. However, uncertainties of tagging efficiency in pCASL remain an issue. This study aimed to estimate tagging efficiency by using short quantitative pulsed ASL scan (FAIR-QUIPSSII) and compare resultant CBF values with those calibrated by using 2D Phase Contrast (PC) MRI. Methods: Fourteen normal volunteers participated in this study. All images, including whole brain (WB) pCASL, WB FAIR-QUIPSSII and single-slice 2D PC, were collected on a 3T clinical MRI scanner with a 8-channel head coil. DeltaM map was calculated by averaging the subtractionmore » of tag/control pairs in pCASL and FAIR-QUIPSSII images and used for CBF calculation. Tagging efficiency was then calculated by the ratio of mean gray matter CBF obtained from pCASL and FAIR-QUIPSSII. For comparison, tagging efficiency was also estimated with 2D PC, a previously established method, by contrast WB CBF in pCASL and 2D PC. Feasibility of estimation from a short FAIR-QUIPSSII scan was evaluated by number of averages required for obtaining a stable deltaM value. Setting deltaM calculated by maximum number of averaging (50 pairs) as reference, stable results were defined within ±10% variation. Results: Tagging efficiencies obtained by 2D PC MRI (0.732±0.092) were significantly lower than which obtained by FAIRQUIPPSSII (0.846±0.097) (P<0.05). Feasibility results revealed that four pairs of images in FAIR-QUIPPSSII scan were sufficient to obtain a robust calibration of less than 10% differences from using 50 pairs. Conclusion: This study found that reliable estimation of tagging efficiency could be obtained by a few pairs of FAIR-QUIPSSII images, which suggested that calibration scan in a short duration (within 30s) was feasible. Considering recent reports concerning variability of PC MRI-based calibration, this study proposed an effective alternative for CBF quantification with pCASL.« less

Thermodynamic properties by Equation of state of liquid sodium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

Evaluation of dual flow thrust vectored nozzles with exhaust stream impingement. MS Thesis Final Technical Report, Oct. 1990 - Jul. 1991

NASA Technical Reports Server (NTRS)

Carpenter, Thomas W.

1991-01-01

The main objective of this project was to predict the expansion wave/oblique shock wave structure in an under-expanded jet expanding from a convergent nozzle. The shock structure was predicted by combining the calculated curvature of the free pressure boundary with principles and governing equations relating to oblique shock wave and expansion wave interaction. The procedure was then continued until the shock pattern repeated itself. A mathematical model was then formulated and written in FORTRAN to calculate the oblique shock/expansion wave structure within the jet. In order to study shock waves in expanding jets, Schlieren photography, a form of flow visualization, was employed. Thirty-six Schlieren photographs of jets from both a straight and 15 degree nozzle were taken. An iterative procedure was developed to calculate the shock structure within the jet and predict the non-dimensional values of Prandtl primary wavelength (w/rn), distance to Mach Disc (Ld) and Mach Disc radius (rd). These values were then compared to measurements taken from Schlieren photographs and experimental results. The results agreed closely to measurements from Schlieren photographs and previously obtained data. This method provides excellent results for pressure ratios below that at which a Mach Disc first forms. Calculated values of non-dimensional distance to the Mach Disc (Ld) agreed closely to values measured from Schlieren photographs and published data. The calculated values of non-dimensional Mach Disc radius (rd), however, deviated from published data by as much as 25 percent at certain pressure ratios.

Interfacial layer thickness dependent electrical characteristics of Au/(Zn-doped PVA)/n-4H-SiC (MPS) structures at room temperature

NASA Astrophysics Data System (ADS)

Lapa, Havva Elif; Kökce, Ali; Al-Dharob, Mohammed; Orak, İkram; Özdemir, Ahmet Faruk; Altındal, Semsettin

2017-10-01

Au/(Zn-doped PVA)/n-4H-SiC metal/polymer/semiconductor (MPS) structures with different interfacial layer thickness values (50, 150, 500 nm) were fabricated and their electrical characteristics were compared. Their electrical parameters (i.e. reverse-bias saturation current (Io), ideality factor (n), zero-bias barrier height (BH) (Φbo), series and shunt resistances (Rs, Rsh)) were calculated from the forward bias current-voltage (IF-VF) data whereas other parameters (i.e. Fermi energy level (EF), BH (Vb) and donor concentration (Nd)) were calculated from the linear part of C-2-V characteristics at room temperature. Obtained results confirmed that the values of n, Φbo, Rs and Rsh increase with increasing interlayer thickness, and linear correlation between n and Φbo was observed. The high values of n for three structures can be ascribed to the presence of an interlayer, surface states (Nss) and barrier inhomogeneities. The energy density distribution profile of Nss was obtained from the IF-VF data by taking into account voltage-dependent effective BH (Ve) and n for each structure. The Ri vs V plot for these structures was obtained using both Ohm's law and Nicollian-Brews method. All these experimental results show that the interfacial layer and its thickness play an important role in main electric parameters of these structures.

Revisiting Wiedemann-Franz law through Boltzmann transport equations and ab-initio density functional theory

NASA Astrophysics Data System (ADS)

Nag, Abhinav; Kumari, Anuja; Kumar, Jagdish

2018-05-01

We have investigated structural, electronic and transport properties of the alkali metals using ab-initio density functional theory. The electron energy dispersions are found parabolic free electron like which is expected for alkali metals. The lattice constants for all the studied metals are also in good agreement within 98% with experiments. We have further computed their transport properties using semi-classical Boltzmann transport equations with special focus on electrical and thermal conductivity. Our objective was to obtain Wiedemann-Franz law and hence Lorenz number. The motivation to do these calculations is to see that how the incorporation of different interactions such as electron-lattice, electron-electron interaction affect the Wiedeman-Franz law. By solving Boltzmann transport equations, we have obtained electrical conductivity (σ/τ) and thermal conductivity (κ0 /τ) at different temperatures and then calculated Lorenz number using L = κ0 /(σT). The obtained value of Lorenz number has been found to match with value derived for free electron Fermi gas 2.44× 10-8 WΩK-2. Our results prove that the Wiedemann-Franz law as derived for free electron gas does not change much for alkali metals, even when one incorporates interaction of electrons with atomic nuclei and other electrons. However, at lower temperatures, the Lorenz number, was found to be deviating from its theoretical value.

Gas loading of graphene-quartz surface acoustic wave devices

NASA Astrophysics Data System (ADS)

Whitehead, E. F.; Chick, E. M.; Bandhu, L.; Lawton, L. M.; Nash, G. R.

2013-08-01

Graphene was transferred to the propagation path of quartz surface acoustic wave devices and the attenuation due to gas loading of air and argon measured at 70 MHz and 210 MHz and compared to devices with no graphene. Under argon loading, there was no significant difference between the graphene and non-graphene device and the values of measured attenuation agree well with those calculated theoretically. Under air loading, at 210 MHz, there was a significant difference between the non-graphene and graphene devices, with the average value of attenuation obtained with the graphene devices being approximately twice that obtained from the bare quartz devices.

An efficient method for the computation of Legendre moments.

PubMed

Yap, Pew-Thian; Paramesran, Raveendran

2005-12-01

Legendre moments are continuous moments, hence, when applied to discrete-space images, numerical approximation is involved and error occurs. This paper proposes a method to compute the exact values of the moments by mathematically integrating the Legendre polynomials over the corresponding intervals of the image pixels. Experimental results show that the values obtained match those calculated theoretically, and the image reconstructed from these moments have lower error than that of the conventional methods for the same order. Although the same set of exact Legendre moments can be obtained indirectly from the set of geometric moments, the computation time taken is much longer than the proposed method.

A study of the influence of mean flow on the acoustic performance of Herschel-Quincke tubes

PubMed

Torregrosa; Broatch; Payri

2000-04-01

In this paper, a simple flow model is used in order to assess the influence of mean flow and dissipation on the acoustic performance of the classical two-duct Herschel-Quincke tube. First, a transfer matrix is obtained for the system, which depends on the values of the Mach number in the two branches. These Mach numbers are then estimated separately by means of an incompressible flow calculation. Finally, both calculations are used to study the way in which mean flow affects the position and value of the characteristic attenuation and resonances of the system. The results indicate the nontrivial character of the influence observed.

Valley-orbit splitting in doped nanocrystalline silicon: k•p calculations

NASA Astrophysics Data System (ADS)

Belyakov, Vladimir A.; Burdov, Vladimir A.

2007-07-01

The valley-orbit splitting in silicon quantum dots with shallow donors has been theoretically studied. In particular, the chemical-shift calculation was carried out within the frames of k•p approximation for single- and many-donor cases. For both cases, the great value of the chemical shift has been obtained compared to its bulk value. Such increase of the chemical shift becomes possible due to the quantum confinement effect in a dot. It is shown for the single-donor case that the level splitting and chemical shift strongly depend on the dot radius and donor position inside the nanocrystal. In the many-donor case, the chemical shift is almost proportional to the number of donors.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate—Part I: Cu(II)—a case of orthorhombic symmetry

NASA Astrophysics Data System (ADS)

Sambasiva Rao, P.; Rajendiran, T. M.; Venkatesan, R.; Madhu, N.; Chandrasekhar, A. V.; Reddy, B. J.; Reddy, Y. P.; Ravikumar, R. V. S. S. N.

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are gxx=2.188, gyy=2.032, gzz=2.373, Axx=50 G, Ayy=65.0 G and Azz=80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

The argon nuclear quadrupole moments

NASA Astrophysics Data System (ADS)

Sundholm, Dage; Pyykkö, Pekka

2018-07-01

New standard values -116(2) mb and 76(3) mb are suggested for the nuclear quadrupole moments (Q) of the 39Ar and 37Ar nuclei, respectively. The Q values were obtained by combining optical measurements of the quadrupole coupling constant (B or eqQ/h) of the 3s23p54s[3/2]2 (3Po) and 3s23p54p[5/2]3 (3De) states of argon with large scale numerical complete active space self-consistent field and restricted active space self-consistent field calculations of the electric field gradient at the nucleus (q) using the LUCAS code, which is a finite-element based multiconfiguration Hartree-Fock program for atomic structure calculations.

Semi-analytic valuation of stock loans with finite maturity

NASA Astrophysics Data System (ADS)

Lu, Xiaoping; Putri, Endah R. M.

2015-10-01

In this paper we study stock loans of finite maturity with different dividend distributions semi-analytically using the analytical approximation method in Zhu (2006). Stock loan partial differential equations (PDEs) are established under Black-Scholes framework. Laplace transform method is used to solve the PDEs. Optimal exit price and stock loan value are obtained in Laplace space. Values in the original time space are recovered by numerical Laplace inversion. To demonstrate the efficiency and accuracy of our semi-analytic method several examples are presented, the results are compared with those calculated using existing methods. We also present a calculation of fair service fee charged by the lender for different loan parameters.

Hydrogen and helium under high pressure - A case for a classical theory of dense matter

NASA Astrophysics Data System (ADS)

Celebonovic, Vladan

1989-06-01

When subject to high pressure, H2 and He-3 are expected to undergo phase transitions, and to become metallic at a sufficiently high pressure. Using a semiclassical theory of dense matter proposed by Savic and Kasanin, calculations of phase transition and metallization pressure have been performed for these two materials. In hydrogen, metallization occurs at p(M) = (3.0 + or - 0.2) Mbar, while for helium the corresponding value is (106 + or - 1) Mbar. A phase transition occurs in helium at p(tr) = (10.0 + or - 0.4) Mbar. These values are close to the results obtainable by more rigorous methods. Possibilities of experimental verification of the calculations are briefly discussed.

FT-IR and FT-Raman characterization and investigation of reactive properties of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide by molecular dynamics simulations and DFT calculations

NASA Astrophysics Data System (ADS)

Ranjith, P. K.; Al-Abdullah, Ebtehal S.; Al-Omary, Fatmah A. M.; El-Emam, Ali A.; Anto, P. L.; Sheena, Mary Y.; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.

2017-05-01

The FT-IR and FT-Raman spectra of N-(3-iodo-4-methylphenyl)pyrazine-2-carboxamide were recorded and the experimentally observed wavenumbers are compared with the theoretically obtained wavenumbers. The redshift of the Nsbnd H stretching mode in the IR spectrum from the computed value indicated the weakening of the Nsbnd H bond. The ring breathing modes of the phenyl ring and pyrazine ring are assigned at 819 and 952 cm-1 theoretically. Using natural bond orbital analysis, the stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed. The most reactive sites in the molecule were identified by molecular electrostatic potential map. The calculations of the average local ionization energy (ALIE) were used for visualization and determination of molecule sites possibly prone to electrophilic attacks. Further information on possible reactive centers of title molecule has been obtained by calculations of Fukui functions. Vulnerability of title molecule towards autoxidation mechanism was investigated by calculations of bond dissociation energies (BDE), while vulnerability towards hydrolysis was investigated by calculations of radial distribution functions (RDF) as obtained after molecular dynamics (MD) simulations. Molecular docking studies suggest that the compound might exhibit inhibitory activity against mGluRs.

The zeta potential of extended dielectrics and conductors in terms of streaming potential and streaming current measurements.

PubMed

Gallardo-Moreno, Amparo M; Vadillo-Rodríguez, Virginia; Perera-Núñez, Julia; Bruque, José M; González-Martín, M Luisa

2012-07-21

The electrical characterization of surfaces in terms of the zeta potential (ζ), i.e., the electric potential contributing to the interaction potential energy, is of major importance in a wide variety of industrial, environmental and biomedical applications in which the integration of any material with the surrounding media is initially mediated by the physico-chemical properties of its outer surface layer. Among the different existing electrokinetic techniques for obtaining ζ, streaming potential (V(str)) and streaming current (I(str)) are important when dealing with flat-extended samples. Mostly dielectric materials have been subjected to this type of analysis and only a few papers can be found in the literature regarding the electrokinetic characterization of conducting materials. Nevertheless, a standardized procedure is typically followed to calculate ζ from the measured data and, importantly, it is shown in this paper that such a procedure leads to incorrect zeta potential values when conductors are investigated. In any case, assessment of a reliable numerical value of ζ requires careful consideration of the origin of the input data and the characteristics of the experimental setup. In particular, it is shown that the cell resistance (R) typically obtained through a.c. signals (R(a.c.)), and needed for the calculations of ζ, always underestimates the zeta potential values obtained from streaming potential measurements. The consideration of R(EK), derived from the V(str)/I(str) ratio, leads to reliable values of ζ when dielectrics are investigated. For metals, the contribution of conductivity of the sample to the cell resistance provokes an underestimation of R(EK), which leads to unrealistic values of ζ. For the electrical characterization of conducting samples I(str) measurements constitute a better choice. In general, the findings gathered in this manuscript establish a measurement protocol for obtaining reliable zeta potentials of dielectrics and conductors based on the intrinsic electrokinetic behavior of both types of samples.

Value engineering on the designed operator work tools for brick and rings wells production

NASA Astrophysics Data System (ADS)

Ayu Bidiawati J., R.; Muchtiar, Yesmizarti; Wariza, Ragil Okta

2017-06-01

Operator working tools in making brick and ring wells were designed and made, and the value engineering was calculated to identify and develop the function of these tools in obtaining the balance between cost, reliability and appearance. This study focused on the value of functional components of the tools and attempted to increase the difference between the costs incurred by the generated values. The purpose of this study was to determine the alternatives of tools design and to determine the performance of each alternative. The technique was developed using FAST method that consisted of five stages: information, creative, analytical, development and presentation stage. The results of the analysis concluded that the designed tools have higher value and better function description. There were four alternative draft improvements for operator working tools. The best alternative was determined based on the rank by using matrix evaluation. Best performance was obtained by the alternative II, amounting to 98.92 with a value of 0.77.

The value of a statistical life: a meta-analysis with a mixed effects regression model.

PubMed

Bellavance, François; Dionne, Georges; Lebeau, Martin

2009-03-01

The value of a statistical life (VSL) is a very controversial topic, but one which is essential to the optimization of governmental decisions. We see a great variability in the values obtained from different studies. The source of this variability needs to be understood, in order to offer public decision-makers better guidance in choosing a value and to set clearer guidelines for future research on the topic. This article presents a meta-analysis based on 39 observations obtained from 37 studies (from nine different countries) which all use a hedonic wage method to calculate the VSL. Our meta-analysis is innovative in that it is the first to use the mixed effects regression model [Raudenbush, S.W., 1994. Random effects models. In: Cooper, H., Hedges, L.V. (Eds.), The Handbook of Research Synthesis. Russel Sage Foundation, New York] to analyze studies on the value of a statistical life. We conclude that the variability found in the values studied stems in large part from differences in methodologies.

Substituent and ring effects on enthalpies of formation: 2-methyl- and 2-ethylbenzimidazoles versus benzene- and imidazole-derivatives

NASA Astrophysics Data System (ADS)

Jiménez, Pilar; Roux, María Victoria; Dávalos, Juan Z.; Temprado, Manuel; Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria Das Dores M. C.; Amaral, Luísa M. P. F.; Cabildo, Pilar; Claramunt, Rosa M.; Mó, Otilia; Yáñez, Manuel; Elguero, José

The enthalpies of combustion, heat capacities, enthalpies of sublimation and enthalpies of formation of 2-methylbenzimidazole (2MeBIM) and 2-ethylbenzimidazole (2EtBIM) are reported and the results compared with those of benzimidazole itself (BIM). Theoretical estimates of the enthalpies of formation were obtained through the use of atom equivalent schemes. The necessary energies were obtained in single-point calculations at the B3LYP/6-311+G(d,p) on B3LYP/6-31G* optimized geometries. The comparison of experimental and calculated values of benzenes, imidazoles and benzimidazoles bearing H (unsubstituted), methyl and ethyl groups shows remarkable homogeneity. The energetic group contribution transferability is not followed, but either using it or adding an empirical interaction term, it is possible to generate an enormous collection of reasonably accurate data for different substituted heterocycles (pyrazole-derivatives, pyridine-derivatives, etc.) from the large amount of values available for substituted benzenes and those of the parent (pyrazole, pyridine) heterocycles.

Investigation of Three Analytical Hypothesis for Determining Material Creep Behavior under Varied Loads, with an Application to 2024-T3 Aluminum-Alloy Sheet in Tension at 400 F

NASA Technical Reports Server (NTRS)

Berkovits, Avraham

1961-01-01

Three existing hypotheses are formulated mathematically to estimate tensile creep strain under varied loads and constant temperature from creep data obtained under constant load and constant temperature. hypotheses investigated include the time-hardening, strain-hardening, and life-fraction rules. Predicted creep behavior is compared with data obtained from tensile creep tests of 2024-T3 aluminum-alloy sheet at 400 F under cyclic-load conditions. creep strain under varied loads is presented on the basis of an equivalent stress, derived from the life-fraction rule, which reduces the varied-load case to a constant-load problem. Creep strain in the region of interest for structural design and rupture times, determined from the hypotheses investigated, are in fair agreement with data in most cases, although calculated values of creep strain are generally greater than the experimental values because creep recovery is neglected in the calculations.

Stress-strain state of reinforced bimodulus beam on an elastic foundation

NASA Astrophysics Data System (ADS)

Beskopylny, A. N.; Kadomtseva, E. E.; Strelnikov, G. P.; Berdnik, Y. A.

2017-10-01

The paper provides the calculation theory of an arbitrary supported and arbitrary loaded reinforced beam filled with bimodulus material. The formulas determining normal stresses, bending moments, shear forces, rotation angles and a deflection of a rectangular crosssection beam reinforced with any number of bars aligned parallel to the beam axis have been obtained. The numerical study has been carried out to investigate an influence of a modulus of subgrade reaction on values of maximum normal stresses, maximum bending moments and a maximum deflection of a hinged supported beam loaded with a point force or uniform distributed load. The estimation is based on the method of initial parameters for a beam on elastic foundation and the Bubnov-Galerkin method. Values of maximum deflections, maximum bending moments and maximum stresses obtained by these methods coincide. The numerical studies show that taking into consideration the bimodulus of material leads to the necessity to calculate the strength analysis of both tensile stresses and compressive stresses.

A comparison of matrix methods for calculating eigenvalues in acoustically lined ducts

NASA Technical Reports Server (NTRS)

Watson, W.; Lansing, D. L.

1976-01-01

Three approximate methods - finite differences, weighted residuals, and finite elements - were used to solve the eigenvalue problem which arises in finding the acoustic modes and propagation constants in an absorptively lined two-dimensional duct without airflow. The matrix equations derived for each of these methods were solved for the eigenvalues corresponding to various values of wall impedance. Two matrix orders, 20 x 20 and 40 x 40, were used. The cases considered included values of wall admittance for which exact eigenvalues were known and for which several nearly equal roots were present. Ten of the lower order eigenvalues obtained from the three approximate methods were compared with solutions calculated from the exact characteristic equation in order to make an assessment of the relative accuracy and reliability of the three methods. The best results were given by the finite element method using a cubic polynomial. Excellent accuracy was consistently obtained, even for nearly equal eigenvalues, by using a 20 x 20 order matrix.

Strong-Isospin-Breaking Correction to the Muon Anomalous Magnetic Moment from Lattice QCD at the Physical Point.

PubMed

Chakraborty, B; Davies, C T H; DeTar, C; El-Khadra, A X; Gámiz, E; Gottlieb, Steven; Hatton, D; Koponen, J; Kronfeld, A S; Laiho, J; Lepage, G P; Liu, Yuzhi; Mackenzie, P B; McNeile, C; Neil, E T; Simone, J N; Sugar, R; Toussaint, D; Van de Water, R S; Vaquero, A

2018-04-13

All lattice-QCD calculations of the hadronic-vacuum-polarization contribution to the muon's anomalous magnetic moment to date have been performed with degenerate up- and down-quark masses. Here we calculate directly the strong-isospin-breaking correction to a_{μ}^{HVP} for the first time with physical values of m_{u} and m_{d} and dynamical u, d, s, and c quarks, thereby removing this important source of systematic uncertainty. We obtain a relative shift to be applied to lattice-QCD results obtained with degenerate light-quark masses of δa_{μ}^{HVP,m_{u}≠m_{d}}=+1.5(7)%, in agreement with estimates from phenomenology.

Code for the calculation of the instrumental profile: preliminary results. (Spanish Title: Código para el cálculo del perfil instrumental: resultados preliminares)

NASA Astrophysics Data System (ADS)

Pintado, O. I.; Santillán, L.; Marquetti, M. E.

All images obtained with a telescope are distorted by the instrument. This distorsion is known as instrumental profile or instrumental broadening. The deformations in the spectra could introduce large errors in the determination of different parameters, especially in those dependent on the spectral lines shapes, such as chemical abundances, winds, microturbulence, etc. To correct this distortion, in some cases, the spectral lines are convolved with a Gaussian function and in others the lines are widened with a fixed value. Some codes used to calculate synthetic spectra, as SYNTHE, include this corrections. We present results obtained for the spectrograph REOSC and EBASIM of CASLEO.

A note on calculation of efficiency and emissions from wood and wood pellet stoves

NASA Astrophysics Data System (ADS)

Petrocelli, D.; Lezzi, A. M.

2015-11-01

In recent years, national laws and international regulations have introduced strict limits on efficiency and emissions from woody biomass appliances to promote the diffusion of models characterized by low emissions and high efficiency. The evaluation of efficiency and emissions is made during the certification process which consists in standardized tests. Standards prescribe the procedures to be followed during tests and the relations to be used to determine the mean value of efficiency and emissions. As a matter of fact these values are calculated using flue gas temperature and composition averaged over the whole test period, lasting from 1 to 6 hours. Typically, in wood appliances the fuel burning rate is not constant and this leads to a considerable variation in time of composition and flow rate of the flue gas. In this paper we show that this fact may cause significant differences between emission values calculated according to standards and those obtained integrating over the test period the instantaneous mass and energy balances. In addition, we propose some approximated relations and a method for wood stoves which supply more accurate results than those calculated according to standards. These relations can be easily implemented in a computer controlled data acquisition systems.

Reference interval computation: which method (not) to choose?

PubMed

Pavlov, Igor Y; Wilson, Andrew R; Delgado, Julio C

2012-07-11

When different methods are applied to reference interval (RI) calculation the results can sometimes be substantially different, especially for small reference groups. If there are no reliable RI data available, there is no way to confirm which method generates results closest to the true RI. We randomly drawn samples obtained from a public database for 33 markers. For each sample, RIs were calculated by bootstrapping, parametric, and Box-Cox transformed parametric methods. Results were compared to the values of the population RI. For approximately half of the 33 markers, results of all 3 methods were within 3% of the true reference value. For other markers, parametric results were either unavailable or deviated considerably from the true values. The transformed parametric method was more accurate than bootstrapping for sample size of 60, very close to bootstrapping for sample size 120, but in some cases unavailable. We recommend against using parametric calculations to determine RIs. The transformed parametric method utilizing Box-Cox transformation would be preferable way of RI calculation, if it satisfies normality test. If not, the bootstrapping is always available, and is almost as accurate and precise as the transformed parametric method. Copyright © 2012 Elsevier B.V. All rights reserved.

Implementation of Online Promethee Method for Poor Family Change Rate Calculation

NASA Astrophysics Data System (ADS)

Aji, Dhady Lukito; Suryono; Widodo, Catur Edi

2018-02-01

This research has been done online calculation of the rate of poor family change rate by using Preference Ranking Method of Organization Of Enrichment Evaluation (PROMETHEE) .This system is very useful to monitor poverty in a region as well as for administrative services related to poverty rate. The system consists of computer clients and servers connected via the internet network. Poor family residence data obtained from the government. In addition, survey data are inputted through the client computer in each administrative village and also 23 criteria of input in accordance with the established government. The PROMETHEE method is used to evaluate the value of poverty and its weight is used to determine poverty status. PROMETHEE output can also be used to rank the poverty of the registered population of the server based on the netflow value. The poverty rate is calculated based on the current poverty rate compared to the previous poverty rate. The rate results can be viewed online and real time on the server through numbers and graphs. From the test results can be seen that the system can classify poverty status, calculate the poverty rate change rate and can determine the value and poverty ranking of each population.

Correlation between polar values and vector analysis.

PubMed

Naeser, K; Behrens, J K

1997-01-01

To evaluate the possible correlation between polar value and vector analysis assessment of surgically induced astigmatism. Department of Ophthalmology, Aalborg Sygehus Syd, Denmark. The correlation between polar values and vector analysis was evaluated by simple mathematical and optical methods using accepted principles of trigonometry and first-order optics. Vector analysis and polar values report different aspects of surgically induced astigmatism. Vector analysis describes the total astigmatic change, characterized by both astigmatic magnitude and direction, while the polar value method produces a single, reduced figure that reports flattening or steepening in preselected directions, usually the plane of the surgical meridian. There is a simple Pythagorean correlation between vector analysis and two polar values separated by an arch of 45 degrees. The polar value calculated in the surgical meridian indicates the power or the efficacy of the surgical procedure. The polar value calculated in a plane inclined 45 degrees to the surgical meridian indicates the degree of cylinder rotation induced by surgery. These two polar values can be used to obtain other relevant data such as magnitude, direction, and sphere of an induced cylinder. Consistent use of these methods will enable surgeons to control and in many cases reduce preoperative astigmatism.

Relationship between sample volumes and modulus of human vertebral trabecular bone in micro-finite element analysis.

PubMed

Wen, Xin-Xin; Xu, Chao; Zong, Chun-Lin; Feng, Ya-Fei; Ma, Xiang-Yu; Wang, Fa-Qi; Yan, Ya-Bo; Lei, Wei

2016-07-01

Micro-finite element (μFE) models have been widely used to assess the biomechanical properties of trabecular bone. How to choose a proper sample volume of trabecular bone, which could predict the real bone biomechanical properties and reduce the calculation time, was an interesting problem. Therefore, the purpose of this study was to investigate the relationship between different sample volumes and apparent elastic modulus (E) calculated from μFE model. 5 Human lumbar vertebral bodies (L1-L5) were scanned by micro-CT. Cubic concentric samples of different lengths were constructed as the experimental groups and the largest possible volumes of interest (VOI) were constructed as the control group. A direct voxel-to-element approach was used to generate μFE models and steel layers were added to the superior and inferior surface to mimic axial compression tests. A 1% axial strain was prescribed to the top surface of the model to obtain the E values. ANOVA tests were performed to compare the E values from the different VOIs against that of the control group. Nonlinear function curve fitting was performed to study the relationship between volumes and E values. The larger cubic VOI included more nodes and elements, and more CPU times were needed for calculations. E values showed a descending tendency as the length of cubic VOI decreased. When the volume of VOI was smaller than (7.34mm(3)), E values were significantly different from the control group. The fit function showed that E values approached an asymptotic values with increasing length of VOI. Our study demonstrated that apparent elastic modulus calculated from μFE models were affected by the sample volumes. There was a descending tendency of E values as the length of cubic VOI decreased. Sample volume which was not smaller than (7.34mm(3)) was efficient enough and timesaving for the calculation of E. Copyright © 2016 Elsevier Ltd. All rights reserved.

High-mass diffraction in the QCD dipole picture

NASA Astrophysics Data System (ADS)

Bialas, A.; Navelet, H.; Peschanski, R.

1998-05-01

Using the QCD dipole picture of the BFKL pomeron, the cross-section of single diffractive dissociation of virtual photons at high energy and large diffractively excited masses is calculated. The calculation takes into account the full impact-parameter phase-space and thus allows to obtain an exact value of the triple BFKL Pomeron vertex. It appears large enough to compensate the perturbative 6-gluon coupling factor (α/π)3 thus suggesting a rather appreciable diffractive cross-section.

Optical model analyses of galactic cosmic ray fragmentation in hydrogen targets

NASA Technical Reports Server (NTRS)

Townsend, Lawrence W.

1993-01-01

Quantum-mechanical optical model methods for calculating cross sections for the fragmentation of galactic cosmic ray nuclei by hydrogen targets are presented. The fragmentation cross sections are calculated with an abrasion-ablation collision formalism. Elemental and isotopic cross sections are estimated and compared with measured values for neon, sulfur, and calcium ions at incident energies between 400A MeV and 910A MeV. Good agreement between theory and experiment is obtained.

Comparison of Traditional Design Nonlinear Programming Optimization and Stochastic Methods for Structural Design

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Pai, Shantaram S.; Coroneos, Rula M.

2010-01-01

Structural design generated by traditional method, optimization method and the stochastic design concept are compared. In the traditional method, the constraints are manipulated to obtain the design and weight is back calculated. In design optimization, the weight of a structure becomes the merit function with constraints imposed on failure modes and an optimization algorithm is used to generate the solution. Stochastic design concept accounts for uncertainties in loads, material properties, and other parameters and solution is obtained by solving a design optimization problem for a specified reliability. Acceptable solutions were produced by all the three methods. The variation in the weight calculated by the methods was modest. Some variation was noticed in designs calculated by the methods. The variation may be attributed to structural indeterminacy. It is prudent to develop design by all three methods prior to its fabrication. The traditional design method can be improved when the simplified sensitivities of the behavior constraint is used. Such sensitivity can reduce design calculations and may have a potential to unify the traditional and optimization methods. Weight versus reliabilitytraced out an inverted-S-shaped graph. The center of the graph corresponded to mean valued design. A heavy design with weight approaching infinity could be produced for a near-zero rate of failure. Weight can be reduced to a small value for a most failure-prone design. Probabilistic modeling of load and material properties remained a challenge.

Speed Approach for UAV Collision Avoidance

NASA Astrophysics Data System (ADS)

Berdonosov, V. D.; Zivotova, A. A.; Htet Naing, Zaw; Zhuravlev, D. O.

2018-05-01

The article represents a new approach of defining potential collision of two or more UAVs in a common aviation area. UAVs trajectories are approximated by two or three trajectories’ points obtained from the ADS-B system. In the process of defining meeting points of trajectories, two cutoff values of the critical speed range, at which a UAVs collision is possible, are calculated. As calculation expressions for meeting points and cutoff values of the critical speed are represented in the analytical form, even if an on-board computer system has limited computational capacity, the time for calculation will be far less than the time of receiving data from ADS-B. For this reason, calculations can be updated at each cycle of new data receiving, and the trajectory approximation can be bounded by straight lines. Such approach allows developing the compact algorithm of collision avoidance, even for a significant amount of UAVs (more than several dozens). To proof the research adequacy, modeling was performed using a software system developed specifically for this purpose.

Influence of the power supply parameters on the projectile energy in the permanent magnet electrodynamic accelerator

NASA Astrophysics Data System (ADS)

Waindok, Andrzej; Piekielny, Paweł

2017-10-01

The main objective of the research is to investigate, how the power supply parameters influence the kinetic energy of the movable element, called commonly a projectile or bullet. A calculation and measurement results of transient characteristics for an electrodynamic accelerator with permanent magnet support were presented in the paper. The calculations were made with using field-circuit model, which includes the parameters of the power supply, mass of the bullet and friction phenomenon. Characteristics of energy and muzzle velocity verso supply voltage (50 V to 350 V) and capacitance value (60 mF to 340.5 mF) were determined, as well. A measurement verification of selected points of calculation characteristics were carried out for investigated values of muzzle velocity. A good conformity between calculation and measurement results was obtained. Concluding, presented characteristics of the muzzle velocity and energy of the projectile vs. power supply parameters indicate, that accelerators could be used for fatigue testing of materials.

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

NASA Astrophysics Data System (ADS)

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.

Experimental thermal conductivity, thermal diffusivity, and specific heat values for mixtures of nitrogen, oxygen, and argon

NASA Technical Reports Server (NTRS)

Perkins, R. A.; Cieszkiewicz, M. T.

1991-01-01

Experimental measurements of thermal conductivity and thermal diffusivity obtained with a transient hot-wire apparatus are reported for three mixtures of nitrogen, oxygen, and argon. Values of the specific heat, Cp, are calculated from these measured values and the density calculated with an equation of state. The measurements were made at temperatures between 65 and 303 K with pressures between 0.1 and 70 MPa. The data cover the vapor, liquid, and supercritical gas phases for the three mixtures. The total reported points are 1066 for the air mixture (78.11 percent nitrogen, 20.97 percent oxygen, and 0.92 percent argon), 1058 for the 50 percent nitrogen, 50 percent oxygen mixture, and 864 for the 25 percent nitrogen, 75 oxygen mixture. Empirical thermal conductivity correlations are provided for the three mixtures.

Failure analysis of storage tank component in LNG regasification unit using fault tree analysis method (FTA)

NASA Astrophysics Data System (ADS)

Mulyana, Cukup; Muhammad, Fajar; Saad, Aswad H.; Mariah, Riveli, Nowo

2017-03-01

Storage tank component is the most critical component in LNG regasification terminal. It has the risk of failure and accident which impacts to human health and environment. Risk assessment is conducted to detect and reduce the risk of failure in storage tank. The aim of this research is determining and calculating the probability of failure in regasification unit of LNG. In this case, the failure is caused by Boiling Liquid Expanding Vapor Explosion (BLEVE) and jet fire in LNG storage tank component. The failure probability can be determined by using Fault Tree Analysis (FTA). Besides that, the impact of heat radiation which is generated is calculated. Fault tree for BLEVE and jet fire on storage tank component has been determined and obtained with the value of failure probability for BLEVE of 5.63 × 10-19 and for jet fire of 9.57 × 10-3. The value of failure probability for jet fire is high enough and need to be reduced by customizing PID scheme of regasification LNG unit in pipeline number 1312 and unit 1. The value of failure probability after customization has been obtained of 4.22 × 10-6.

Theoretical and experimental studies of reentry plasmas

NASA Technical Reports Server (NTRS)

Dunn, M. G.; Kang, S.

1973-01-01

A viscous shock-layer analysis was developed and used to calculate nonequilibrium-flow species distributions in the plasma layer of the RAM vehicle. The theoretical electron-density results obtained are in good agreement with those measured in flight. A circular-aperture flush-mounted antenna was used to obtain a comparison between theoretical and experimental antenna admittance in the presence of ionized boundary layers of low collision frequency. The electron-temperature and electron-density distributions in the boundary layer were independently measured. The antenna admittance was measured using a four-probe microwave reflectometer and these measured values were found to be in good agreement with those predicted. Measurements were also performed with another type of circular-aperture antenna and good agreement was obtained between the calculations and the experimental results. A theoretical analysis has been completed which permits calculation of the nonequilibrium, viscous shock-layer flow field for a sphere-cone body. Results are presented for two different bodies at several different altitudes illustrating the influences of bluntness and chemical nonequilibrium on several gas dynamic parameters of interest. Plane-wave transmission coefficients were calculated for an approximate space-shuttle body using a typical trajectory.

All-Dimensional H2–CO Potential: Validation with Fully Quantum Second Virial Coefficients

PubMed Central

Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H.

2017-01-01

We use a new high-accuracy all-dimensional potential to compute the cross second virial coefficient B12(T) between molecular hydrogen and carbon monoxide. The path-integral method is used to fully account for quantum effects. Values are calculated from 10 K to 2000 K and the uncertainty of the potential is propagated into uncertainties of B12. Our calculated B12(T) are in excellent agreement with most of the limited experimental data available, but cover a much wider range of temperatures and have lower uncertainties. Similar to recently reported findings from scattering calculations, we find that the reduced-dimensionality potential obtained by averaging over the rovibrational motion of the monomers gives results that are a good approximation to those obtained when flexibility is fully taken into account. Also, the four-dimensional approximation with monomers taken at their vibrationally averaged bond lengths works well. This finding is important, since full-dimensional potentials are difficult to develop even for triatomic monomers and are not currently possible to obtain for larger molecules. Likewise, most types of accurate quantum mechanical calculations, e.g., spectral or scattering, are severely limited in the number of dimensions that can be handled. PMID:28178790

All-dimensional H2-CO potential: Validation with fully quantum second virial coefficients.

PubMed

Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H

2017-02-07

We use a new high-accuracy all-dimensional potential to compute the cross second virial coefficient B 12 (T) between molecular hydrogen and carbon monoxide. The path-integral method is used to fully account for quantum effects. Values are calculated from 10 K to 2000 K and the uncertainty of the potential is propagated into uncertainties of B 12 . Our calculated B 12 (T) are in excellent agreement with most of the limited experimental data available, but cover a much wider range of temperatures and have lower uncertainties. Similar to recently reported findings from scattering calculations, we find that the reduced-dimensionality potential obtained by averaging over the rovibrational motion of the monomers gives results that are a good approximation to those obtained when flexibility is fully taken into account. Also, the four-dimensional approximation with monomers taken at their vibrationally averaged bond lengths works well. This finding is important, since full-dimensional potentials are difficult to develop even for triatomic monomers and are not currently possible to obtain for larger molecules. Likewise, most types of accurate quantum mechanical calculations, e.g., spectral or scattering, are severely limited in the number of dimensions that can be handled.

Uranium phase diagram from first principles

NASA Astrophysics Data System (ADS)

Yanilkin, Alexey; Kruglov, Ivan; Migdal, Kirill; Oganov, Artem; Pokatashkin, Pavel; Sergeev, Oleg

2017-06-01

The work is devoted to the investigation of uranium phase diagram up to pressure of 1 TPa and temperature of 15 kK based on density functional theory. First of all the comparison of pseudopotential and full potential calculations is carried out for different uranium phases. In the second step, phase diagram at zero temperature is investigated by means of program USPEX and pseudopotential calculations. Stable and metastable structures with close energies are selected. In order to obtain phase diagram at finite temperatures the preliminary selection of stable phases is made by free energy calculation based on small displacement method. For remaining candidates the accurate values of free energy are obtained by means of thermodynamic integration method (TIM). For this purpose quantum molecular dynamics are carried out at different volumes and temperatures. Interatomic potentials based machine learning are developed in order to consider large systems and long times for TIM. The potentials reproduce the free energy with the accuracy 1-5 meV/atom, which is sufficient for prediction of phase transitions. The equilibrium curves of different phases are obtained based on free energies. Melting curve is calculated by modified Z-method with developed potential.

Precise calculation of quasienergies of a driven two-level atom based on the Guo-Wu-Van Woerkom solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang Yi; Zhang Jingtao; Xu Zhizhan

2010-07-15

The exact algebraic solution recently obtained by Guo, Wu, and Van Woerkom (Phys. Rev. A 73 (2006) 023419) made possible accurate calculations of quasienergies of a driven two-level atom with an arbitrary original energy spacing and laser intensity. Due to the complication of the analytic solutions that involves an infinite number of infinite determinants, many mathematical difficulties must be overcome to obtain precise values of quasienergies. In this paper, with a further developed algebraic method, we show how to solve the computational problem completely and results are presented in a data table. With this table, one can easily obtain allmore » quasienergies of a driven two-level atom with an arbitrary original energy spacing and arbitrary intensity and frequency of the driving laser. The numerical solution technique developed here can be applied to the calculation of Freeman resonances in photoelectron energy spectra. As an example for applications, we show how to use the data table to calculate the peak laser intensity at which a Freeman resonance occurs in the transition between the ground Xe 5p P{sub 3/2} state and the Rydberg state Xe 8p P{sub 3/2}.« less

Accuracy of Spencer-Attix cavity theory and calculations of fluence correction factors for the air kerma formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

La Russa, D. J.; Rogers, D. W. O.

EGSnrc calculations of ion chamber response and Spencer-Attix (SA) restricted stopping-power ratios are used to test the assumptions of the SA cavity theory and to assess the accuracy of this theory as it applies to the air kerma formalism for {sup 60}Co beams. Consistent with previous reports, the EGSnrc calculations show that the SA cavity theory, as it is normally applied, requires a correction for the perturbation of the charged particle fluence (K{sub fl}) by the presence of the cavity. The need for K{sub fl} corrections arises from the fact that the standard prescription for choosing the low-energy threshold {Delta}more » in the SA restricted stopping-power ratio consistently underestimates the values of {Delta} needed if no perturbation to the fluence is assumed. The use of fluence corrections can be avoided by appropriately choosing {Delta}, but it is not clear how {Delta} can be calculated from first principles. Values of {Delta} required to avoid K{sub fl} corrections were found to be consistently higher than {Delta} values obtained using the conventional approach and are also observed to be dependent on the composition of the wall in addition to the cavity size. Values of K{sub fl} have been calculated for many of the graphite-walled ion chambers used by the national metrology institutes around the world and found to be within 0.04% of unity in all cases, with an uncertainty of about 0.02%.« less

Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

NASA Astrophysics Data System (ADS)

Masrour, R.; Jabar, A.; Hlil, E. K.

2018-05-01

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

Higher-order binding corrections to the Lamb shift

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pachucki, K.

1993-08-15

In this work a new analytical method for calculating the one-loop self-energy correction to the Lamb shift is presented in detail. The technique relies on division into the low and the high energy parts. The low energy part is calculated using the multipole expansion and the high energy part is calculated by expanding the Dirac-Coulomb propagator in powers of the Coulomb field. The obtained results are in agreement with those previously known, but are more accurate. A new theoretical value of the Lamb shift is also given. 47 refs., 2 figs., 1 tab.

Dissociative recombination of HCl+

NASA Astrophysics Data System (ADS)

Larson, Åsa; Fonseca dos Santos, Samantha; E. Orel, Ann

2017-08-01

The dissociative recombination of HCl+, including both the direct and indirect mechanisms, is studied. For the direct process, the relevant electronic states are calculated ab initio by combining electron scattering calculations to obtain resonance positions and autoionization widths with multi-reference configuration interaction calculations of the ion and Rydberg states. The cross section for the direct dissociation along electronic resonant states is computed by solution of the time-dependent Schrödinger equation. For the indirect process, an upper bound value for the cross section is obtained using a vibrational frame transformation of the elements of the scattering matrix at energies just above the ionization threshold. Vibrational excitations of the ionic core from the ground vibrational state, v = 0 , to the first three excited vibrational states, v = 1 , v = 2 , and v = 3 , are considered. Autoionization is neglected and the effect of the spin-orbit splitting of the ionic potential energy upon the indirect dissociative recombination cross section is considered. The calculated cross sections are compared to measurements.

Dissociative recombination of HCl.

PubMed

Larson, Åsa; Fonseca Dos Santos, Samantha; E Orel, Ann

2017-08-28

The dissociative recombination of HCl + , including both the direct and indirect mechanisms, is studied. For the direct process, the relevant electronic states are calculated ab initio by combining electron scattering calculations to obtain resonance positions and autoionization widths with multi-reference configuration interaction calculations of the ion and Rydberg states. The cross section for the direct dissociation along electronic resonant states is computed by solution of the time-dependent Schrödinger equation. For the indirect process, an upper bound value for the cross section is obtained using a vibrational frame transformation of the elements of the scattering matrix at energies just above the ionization threshold. Vibrational excitations of the ionic core from the ground vibrational state, v = 0, to the first three excited vibrational states, v = 1, v = 2, and  v = 3, are considered. Autoionization is neglected and the effect of the spin-orbit splitting of the ionic potential energy upon the indirect dissociative recombination cross section is considered. The calculated cross sections are compared to measurements.

Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl2O4:Ce3.

PubMed

Lou, Bibo; Jing, Weiguo; Lou, Liren; Zhang, Yongfan; Yin, Min; Duan, Chang-Kui

2018-05-03

First-principles calculations were carried out for the electronic structures of Ce 3+ in calcium aluminate phosphors, CaAl 2 O 4 , and their effects on luminescence properties. Hybrid density functional approaches were used to overcome the well-known underestimation of band gaps of conventional density functional approaches and to calculate the energy levels of Ce 3+ ions more accurately. The obtained 4f-5d excitation and emission energies show good consistency with measured values. A detailed energy diagram of all three sites is obtained, which explains qualitatively all of the luminescent phenomena. With the results of energy levels calculated by combining the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06) and the constraint occupancy approach, we are able to construct a configurational coordinate diagram to analyze the processes of capture of a hole or an electron and luminescence. This approach can be applied for systematic high-throughput calculations in predicting Ce 3+ activated luminescent materials with a moderate computing requirement.

Numerical study of the defect adamantine compound CuGaGeSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

Development and validation of effective real-time and periodic interinstrument comparison method for automatic hematology analyzers.

PubMed

Park, Sang Hyuk; Park, Chan-Jeoung; Kim, Mi-Jeong; Choi, Mi-Ok; Han, Min-Young; Cho, Young-Uk; Jang, Seongsoo

2014-12-01

We developed and validated an interinstrument comparison method for automatic hematology analyzers based on the 99th percentile coefficient of variation (CV) cutoff of daily means and validated in both patient samples and quality control (QC) materials. A total of 120 patient samples were obtained over 6 months. Data from the first 3 months were used to determine 99th percentile CV cutoff values, and data obtained in the last 3 months were used to calculate acceptable ranges and rejection rates. Identical analyses were also performed using QC materials. Two instrument comparisons were also performed, and the most appropriate allowable total error (ATE) values were determined. The rejection rates based on the 99th percentile cutoff values were within 10.00% and 9.30% for the patient samples and QC materials, respectively. The acceptable ranges of QC materials based on the currently used method were wider than those calculated from the 99th percentile CV cutoff values in most items. In two-instrument comparisons, 34.8% of all comparisons failed, and 87.0% of failed comparisons were successful when 4 SD was applied as an ATE value instead of 3 SD. The 99th percentile CV cutoff value-derived daily acceptable ranges can be used as a real-time interinstrument comparison method in both patient samples and QC materials. Applying 4 SD as an ATE value can significantly reduce unnecessarily followed recalibration in the leukocyte differential counts, reticulocytes, and mean corpuscular volume. Copyright© by the American Society for Clinical Pathology.

Heat resistance of thermoduric enterococci isolated from milk.

PubMed

McAuley, Catherine M; Gobius, Kari S; Britz, Margaret L; Craven, Heather M

2012-03-15

Enterococci are reported to survive pasteurisation but the extent of their survival is unclear. Sixty-one thermoduric enterococci isolates were selected from laboratory pasteurised milk obtained from silos in six dairy factories. The isolates were screened to determine log(10) reductions incurred after pasteurisation (63°C/30 min) and ranked from highest to lowest log(10) reduction. Two isolates each of Enterococcus faecalis, Enterococcus faecium, Enterococcus durans and Enterococcus hirae, exhibiting the median and the greatest heat resistance, as well as E. faecalis ATCC 19433, were selected for further heat resistance determinations using an immersed coil apparatus. D values were calculated from survival curves plotted from viable counts obtained after heating isolates in Brain Heart Infusion Broth at 63, 69, 72, 75 and 78°C followed by rapid cooling. At 72°C, the temperature employed for High Temperature Short Time (HTST) pasteurisation (72°C/15s), the D values extended from 0.3 min to 5.1 min, depending on the isolate and species. These data were used to calculate z values, which ranged from 5.0 to 9.8°C. The most heat sensitive isolates were E. faecalis (z values 5.0, 5.7 and 7.5°C), while the most heat resistant isolates were E. durans (z values 8.7 and 8.8°C), E. faecium (z value 9.0°C) and E. hirae (z values 8.5 and 9.8°C). The data show that heat resistance in enterococci is highly variable. Copyright © 2011 Elsevier B.V. All rights reserved.

JADA: a graphical user interface for comprehensive internal dose assessment in nuclear medicine.

PubMed

Grimes, Joshua; Uribe, Carlos; Celler, Anna

2013-07-01

The main objective of this work was to design a comprehensive dosimetry package that would keep all aspects of internal dose calculation within the framework of a single software environment and that would be applicable for a variety of dose calculation approaches. Our MATLAB-based graphical user interface (GUI) can be used for processing data obtained using pure planar, pure SPECT, or hybrid planar/SPECT imaging. Time-activity data for source regions are obtained using a set of tools that allow the user to reconstruct SPECT images, load images, coregister a series of planar images, and to perform two-dimensional and three-dimensional image segmentation. Curve fits are applied to the acquired time-activity data to construct time-activity curves, which are then integrated to obtain time-integrated activity coefficients. Subsequently, dose estimates are made using one of three methods. The organ level dose calculation subGUI calculates mean organ doses that are equivalent to dose assessment performed by OLINDA/EXM. Voxelized dose calculation options, which include the voxel S value approach and Monte Carlo simulation using the EGSnrc user code DOSXYZnrc, are available within the process 3D image data subGUI. The developed internal dosimetry software package provides an assortment of tools for every step in the dose calculation process, eliminating the need for manual data transfer between programs. This saves times and minimizes user errors, while offering a versatility that can be used to efficiently perform patient-specific internal dose calculations in a variety of clinical situations.

Steel Fibers Reinforced Concrete Pipes - Experimental Tests and Numerical Simulation

NASA Astrophysics Data System (ADS)

Doru, Zdrenghea

2017-10-01

The paper presents in the first part a state of the art review of reinforced concrete pipes used in micro tunnelling realised through pipes jacking method and design methods for steel fibres reinforced concrete. In part two experimental tests are presented on inner pipes with diameters of 1410mm and 2200mm, and specimens (100x100x500mm) of reinforced concrete with metal fibres (35 kg / m3). In part two experimental tests are presented on pipes with inner diameters of 1410mm and 2200mm, and specimens (100x100x500mm) of reinforced concrete with steel fibres (35 kg / m3). The results obtained are analysed and are calculated residual flexural tensile strengths which characterise the post-cracking behaviour of steel fibres reinforced concrete. In the third part are presented numerical simulations of the tests of pipes and specimens. The model adopted for the pipes test was a three-dimensional model and loads considered were those obtained in experimental tests at reaching breaking forces. Tensile stresses determined were compared with mean flexural tensile strength. To validate tensile parameters of steel fibres reinforced concrete, experimental tests of the specimens were modelled with MIDAS program to reproduce the flexural breaking behaviour. To simulate post - cracking behaviour was used the method σ — ε based on the relationship stress - strain, according to RILEM TC 162-TDF. For the specimens tested were plotted F — δ diagrams, which have been superimposed for comparison with the similar diagrams of experimental tests. The comparison of experimental results with those obtained from numerical simulation leads to the following conclusions: - the maximum forces obtained by numerical calculation have higher values than the experimental values for the same tensile stresses; - forces corresponding of residual strengths have very similar values between the experimental and numerical calculations; - generally the numerical model estimates a breaking force greater than that obtained in the experimental tests. Experimental and numerical studies are used to establish the residual characteristic flexural tensile strength minimum guaranteed and limits of applicability of concrete pipes reinforced with steel fibres used in various field and loading situations.

Performance Analysis of Combined Methods of Genetic Algorithm and K-Means Clustering in Determining the Value of Centroid

NASA Astrophysics Data System (ADS)

Adya Zizwan, Putra; Zarlis, Muhammad; Budhiarti Nababan, Erna

2017-12-01

The determination of Centroid on K-Means Algorithm directly affects the quality of the clustering results. Determination of centroid by using random numbers has many weaknesses. The GenClust algorithm that combines the use of Genetic Algorithms and K-Means uses a genetic algorithm to determine the centroid of each cluster. The use of the GenClust algorithm uses 50% chromosomes obtained through deterministic calculations and 50% is obtained from the generation of random numbers. This study will modify the use of the GenClust algorithm in which the chromosomes used are 100% obtained through deterministic calculations. The results of this study resulted in performance comparisons expressed in Mean Square Error influenced by centroid determination on K-Means method by using GenClust method, modified GenClust method and also classic K-Means.

Thermodynamic properties by equation of state and from Ab initio molecular dynamics of liquid potassium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team

In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.

Photon interaction study of organic nonlinear optical materials in the energy range 122-1330 keV

NASA Astrophysics Data System (ADS)

Awasarmol, Vishal V.; Gaikwad, Dhammajyot K.; Raut, Siddheshwar D.; Pawar, Pravina P.

2017-01-01

In the present study, the mass attenuation coefficient (μm) of six organic nonlinear optical materials has been calculated in the energy range 122-1330 keV and compared with the obtained values from the WinXCOM program. It is found that there is a good agreement between theoretical and experimental values (<3%). The linear attenuation coefficients (μ) total atomic cross section (σt, a), and total electronic cross section (σt, el) have also been calculated from the obtained μm values and their variations with photon energy have been plotted. From the present work, it is observed that the variation of obtained values of μm, μ, σt, a, and σt, el strongly depends on the photon energy and decreases or increases due to chemical composition and density of the sample. All the samples have been studied extensively using transmission method with a view to utilize the material for radiation dosimetry. Investigated samples are good material for radiation dosimetry due their low effective atomic number. The mass attenuation coefficient (μm), linear attenuation coefficients (μ), total atomic cross section (σt, a), total electronic cross section (σt, el), effective atomic numbers (Zeff), molar extinction coefficient (ε), mass energy absorption coefficient (μen/ρ) and effective atomic energy absorption cross section (σa, en) of all sample materials have been carried out and transmission curves have been plotted. The transmission curve shows that the variation of all sample materials decreases with increasing photon energy.

[Active Substance Index (AKS) percentile distribution in pediatric ages].

PubMed

Henriquez-Pérez, Gladys; Rached-Paoli, Ingrid; Azuaje-Sánchez, Arelis

2009-12-01

The aim of this study was to discern the percentile distribution of the Active Substance Index (AKS) in boys and girls aged 4 to 9 years in order to obtain reference values for this indicator. This index was calculated in 3634 healthy and well-nourished children with normal stature from a poor urban community at Centro de Atención Nutricional Infantil Antímano (CANIA), within the period between January 1999 and December 2007. Children with prematurity backgrounds, pubertal growth spurts, or with chronic pathologies, whether defined or under study, were excluded. The Dugdale & Griffiths two-skinfold equation for boys and girls shorter than 150 cm and 140 cm, respectively was used to obtain the fat body mass required to estimate the AKS index. The variables were measured by standardized anthropometrics technicians, with quality control every 4 months as recommended by international standards. Descriptive statistics of the AKS index and variables used for their calculation were obtained, as well as index percentiles 3, 10, 25, 50, 75, 90, and 97. Tests applied included Kolmogorov-Smirnoff, Anova one-way, Chi Square, Tukey and bivariated correlations (p < 0.05). The AKS index behavior exhibited higher values in the boys, decreasing with age in both sexes, ranging from 1.28 to 1.04 in the boys and from 1.17 to 0.94 in the girls. Statistically significant differences were found for each age and sex. These results provide the AKS index percentile distribution values needed for nutritional assessments in pediatric ages. These values should be validated and their effectiveness should be studied.

Advanced Differential Radar Interferometry (A-DInSAR) as integrative tool for a structural geological analysis

NASA Astrophysics Data System (ADS)

Crippa, B.; Calcagni, L.; Rossi, G.; Sternai, P.

2009-04-01

Advanced Differential SAR interferometry (A-DInSAR) is a technique monitoring large-coverage surface deformations using a stack of interferograms generated from several complex SLC SAR images, acquired over the same target area at different times. In this work are described the results of a procedure to calculate terrain motion velocity on highly correlated pixels (E. Biescas, M. Crosetto, M. Agudo, O. Monserrat e B. Crippa: Two Radar Interferometric Approaches to Monitor Slow and Fast Land Deformation, 2007) in two area Gemona - Friuli, Northern Italy, Pollino - Calabria, Southern Italy, and, furthermore, are presented some consideration, based on successful examples of the present analysis. The choice of these pixels whose displacement velocity is calculated depends on the dispersion index value (DA) or using coherence values along the stack interferograms. A-DInSAR technique allows to obtain highly reliable velocity values of the vertical displacement. These values concern the movement of minimum surfaces of about 80m2 at the maximum resolution and the minimum velocity that can be recognized is of the order of mm/y. Because of the high versatility of the technology, because of the large dimensions of the area that can be analyzed (of about 10000Km2) and because of the high precision and reliability of the results obtained, we think it is possible to exploit radar interferometry to obtain some important information about the structural context of the studied area, otherwise very difficult to recognize. Therefore we propose radar interferometry as a valid investigation tool whose results must be considered as an important integration of the data collected in fieldworks.

Results of modern processing of the photographic observations of Uranus and Neptune from Archives of UkrVO

NASA Astrophysics Data System (ADS)

Protsyuk, Yu. I.; Kovylianska, O. E.; Protsyuk, S. V.; Yizhakevych, O. M.; Andruk, V. M.; Golovnia, V. V.; Yuldoshev, Q. K.

2017-02-01

The bulk of planet observations was obtained in RI MAO and MAO NASU from 1961 to 1994. Plates from AI UAS were also used. Each plate of NAO was scanned 6 times, in other observatories - only once. All images are processed, most of them are identified and the equatorial coordinates of all objects were obtained. Positional accuracy of the reference stars has value of 0.04"-0.30". Standard deviation of the planets' position is in the range 0.10-0.12 pixels, that corresponds, depending on the scale, from 0".08 to 0".26. The comparison of the new topocentric positions of the planets with JPL/HORIZONS ephemeris was made. Calculation of (O-C) values and their standard deviation is obtained.

Around Semipalatinsk nuclear test site: progress of dose estimations relevant to the consequences of nuclear tests (a summary of 3rd Dosimetry Workshop on the Semipalatinsk nuclear test site area, RIRBM, Hiroshima University, Hiroshima, 9-11 of March, 2005).

PubMed

Stepanenko, Valeriy F; Hoshi, Masaharu; Bailiff, Ian K; Ivannikov, Alexander I; Toyoda, Shin; Yamamoto, Masayoshi; Simon, Steven L; Matsuo, Masatsugu; Kawano, Noriyuki; Zhumadilov, Zhaxybay; Sasaki, Masao S; Rosenson, Rafail I; Apsalikov, Kazbek N

2006-02-01

The paper is an analytical overview of the main results presented at the 3rd Dosimetry Workshop in Hiroshima(9-11 of March 2005), where different aspects of the dose reconstruction around the Semipalatinsk nuclear test site(SNTS) were discussed and summarized. The results of the international intercomparison of the retrospective luminescence dosimetry(RLD) method for Dolon' village(Kazakhstan) were presented at the Workshop and good concurrence between dose estimations by different laboratories from 6 countries (Japan, Russia, USA, Germany, Finland and UK) was pointed out. The accumulated dose values in brick for a common depth of 10mm depth obtained independently by all participating laboratories were in good agreement for all four brick samples from Dolon' village, Kazakhstan, with the average value of the local gamma dose due to fallout (near the sampling locations) being about 220 mGy(background dose has been subtracted).Furthermore, using a conversion factor of about 2 to obtain the free-in-air dose, a value of local dose approximately 440 mGy is obtained, which supports the results of external dose calculations for Dolon': recently published soil contamination data, archive information and new models were used for refining dose calculations and the external dose in air for Dolon village was estimated to be about 500 mGy. The results of electron spin resonance(ESR) dosimetry with tooth enamel have demonstrated the notable progress in application of ESR dosimetry to the problems of dose reconstruction around the Semipalatinsk nuclear test site. At the present moment, dose estimates by the ESR method have become more consistent with calculated values and with retrospective luminescence dosimetry data, but differences between ESR dose estimates and RLD/calculation data were noted. For example mean ESR dose for eligible tooth samples from Dolon' village was estimated to be about 140 mGy(above background dose), which is less than dose values obtained by RLD and calculations. A possible explanation of the differences between ESR and RLD/calculations doses is the following: for interpretation of ESR data the "shielding and behaviour" factors for investigated persons should be taken into account. The "upper level" of the combination of "shielding and behaviour" factors of dose reduction for inhabitants of Dolon' village of about 0.28 was obtained by comparing the individual ESR tooth enamel dose estimates with the calculated mean dose for this settlement. The biological dosimetry data related to the settlements near SNTS were presented at the Workshop. A higher incidence of unstable chromosome aberrations, micronucleus in lymphocytes, nuclear abnormalities of thyroid follicular cells, T-cell receptor mutations in peripheral blood were found for exposed areas (Dolon', Sarjal) in comparison with unexposed ones(Kokpekty). The significant greater frequency of stable translocations (results of analyses of chromosome aberrations in lymphocytes by the FISH technique) was demonstrated for Dolon' village in comparison with Chekoman(unexposed village). The elevated level of stable translocations in Dolon' corresponds to a dose of about 180 mSv, which is close to the results of ESR dosimetry for this village. The importance of investigating specific morphological types of thyroid nodules for thyroid dosimetry studies was pointed out. In general the 3rd Dosimetry Workshop has demonstrated remarkable progress in developing an international level of common approaches for retrospective dose estimations around the SNTS and in understanding the tasks for the future joint work in this direction. In the framework of a special session the problems of developing a database and registry in order to support epidemiological studies around SNTS were discussed. The results of investigation of psychological consequences of nuclear tests, which are expressed in the form of verbal behaviour, were presented at this session as well.

Age- and Sex-Specific Reference Values for Media/Lumen Ratio in Small Arteries and Relationship With Risk Factors.

PubMed

Bruno, Rosa Maria; Grassi, Guido; Seravalle, Gino; Savoia, Carmine; Rizzoni, Damiano; Virdis, Agostino

2018-04-23

Small-artery remodeling is an early feature of target organ damage in hypertension and retains a negative prognostic value. The aim of the study is to establish age- and sex-specific reference values for media/lumen in small arteries obtained in humans by biopsy. Data from 91 healthy individuals and 200 individuals with cardiovascular risk factors in primary prevention from 4 Italian centers were pooled. Sex-specific equations for media/lumen in the healthy subpopulation, with age as dependent variable, were calculated. These equations were used to calculate predicted media/lumen values in individuals with risk factors and Z scores. The association between classical risk factors and Z scores was then explored by multiple regression analysis. A second-degree polynomial equation model was chosen to obtain sex-specific equations for media/lumen, with age as dependent variable. In the population with risk factors (111 men, age 50.5±14.0 years, hypertension 80.5%), media/lumen Z scores were independently associated with body mass index (standardized β=0.293, P =0.0001), total cholesterol (β=0.191, P =0.031), current smoking (β=0.238, P =0.0005), fasting blood glucose (β=0.204, P =0.003), systolic blood pressure (β=0.233, P =0.023), and female sex (β=0.799, P =0.038). A significant interaction between female sex and total cholesterol was found (β=-0.979, P =0.014). Results were substantially similar in the hypertensive subgroup. A method to calculate individual values of remodeling and growth index based on reference values was also presented. Age- and sex-specific percentiles of media/lumen in a healthy population were estimated. In a predominantly hypertensive population, media/lumen Z scores were associated with major cardiovascular risk factors, including body mass index, cholesterol, smoking, glucose, and systolic blood pressure. Significant sex differences were observed. © 2018 American Heart Association, Inc.

Statistical Evaluation and Improvement of Methods for Combining Random and Harmonic Loads

NASA Technical Reports Server (NTRS)

Brown, A. M.; McGhee, D. S.

2003-01-01

Structures in many environments experience both random and harmonic excitation. A variety of closed-form techniques has been used in the aerospace industry to combine the loads resulting from the two sources. The resulting combined loads are then used to design for both yield/ultimate strength and high- cycle fatigue capability. This Technical Publication examines the cumulative distribution percentiles obtained using each method by integrating the joint probability density function of the sine and random components. A new Microsoft Excel spreadsheet macro that links with the software program Mathematica to calculate the combined value corresponding to any desired percentile is then presented along with a curve tit to this value. Another Excel macro that calculates the combination using Monte Carlo simulation is shown. Unlike the traditional techniques. these methods quantify the calculated load value with a consistent percentile. Using either of the presented methods can be extremely valuable in probabilistic design, which requires a statistical characterization of the loading. Additionally, since the CDF at high probability levels is very flat, the design value is extremely sensitive to the predetermined percentile; therefore, applying the new techniques can substantially lower the design loading without losing any of the identified structural reliability.

Statistical Comparison and Improvement of Methods for Combining Random and Harmonic Loads

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; McGhee, David S.

2004-01-01

Structures in many environments experience both random and harmonic excitation. A variety of closed-form techniques has been used in the aerospace industry to combine the loads resulting from the two sources. The resulting combined loads are then used to design for both yield ultimate strength and high cycle fatigue capability. This paper examines the cumulative distribution function (CDF) percentiles obtained using each method by integrating the joint probability density function of the sine and random components. A new Microsoft Excel spreadsheet macro that links with the software program Mathematics is then used to calculate the combined value corresponding to any desired percentile along with a curve fit to this value. Another Excel macro is used to calculate the combination using a Monte Carlo simulation. Unlike the traditional techniques, these methods quantify the calculated load value with a Consistent percentile. Using either of the presented methods can be extremely valuable in probabilistic design, which requires a statistical characterization of the loading. Also, since the CDF at high probability levels is very flat, the design value is extremely sensitive to the predetermined percentile; therefore, applying the new techniques can lower the design loading substantially without losing any of the identified structural reliability.

Metric Scale Calculation for Visual Mapping Algorithms

NASA Astrophysics Data System (ADS)

Hanel, A.; Mitschke, A.; Boerner, R.; Van Opdenbosch, D.; Hoegner, L.; Brodie, D.; Stilla, U.

2018-05-01

Visual SLAM algorithms allow localizing the camera by mapping its environment by a point cloud based on visual cues. To obtain the camera locations in a metric coordinate system, the metric scale of the point cloud has to be known. This contribution describes a method to calculate the metric scale for a point cloud of an indoor environment, like a parking garage, by fusing multiple individual scale values. The individual scale values are calculated from structures and objects with a-priori known metric extension, which can be identified in the unscaled point cloud. Extensions of building structures, like the driving lane or the room height, are derived from density peaks in the point distribution. The extension of objects, like traffic signs with a known metric size, are derived using projections of their detections in images onto the point cloud. The method is tested with synthetic image sequences of a drive with a front-looking mono camera through a virtual 3D model of a parking garage. It has been shown, that each individual scale value improves either the robustness of the fused scale value or reduces its error. The error of the fused scale is comparable to other recent works.

Aquifer Tests and Characterization of Transmissivity, Ada-Vamoosa Aquifer on the Osage Reservation, Osage County, Oklahoma, 2006

USGS Publications Warehouse

Abbott, Marvin M.; DeHay, Kelli

2008-01-01

The Ada-Vamoosa aquifer of northeastern Oklahoma is a sedimentary bedrock aquifer of Pennsylvanian age that crops out over 800 square miles of the Osage Reservation. The Osage Nation needed additional information regarding the production potential of the aquifer to aid them in future development planning. To address this need, the U.S. Geological Survey, in cooperation with the Osage Nation, conducted a study of aquifer properties in the Ada-Vamoosa aquifer. This report presents the results of the aquifer tests from 20 wells in the Ada-Vamoosa aquifer and one well in a minor aquifer east of the Ada-Vamoosa outcrop on the Osage Reservation. Well information for 17 of the 21 wells in this report was obtained from the Indian Health Service. Data collected by the U.S. Geological Survey during this investigation are pumping well data from four domestic wells collected during the summer of 2006. Transmissivity values were calculated from well pumping data or were estimated from specific capacity values depending on the reliability of the data. The estimated transmissivity values are 1.1 to 4.3 times greater than the calculated transmissivity values. The calculated and estimated transmissivity values range from 5 to 1,000 feet squared per day.

Evaluation of Lacrimation Characteristics in Clinically Normal New Zealand White Rabbits by Using the Schirmer Tear Test I

PubMed Central

Whittaker, Alexandra L; Williams, David L

2015-01-01

Rabbits are a common animal model in eye research and in safety testing of novel chemical agents. In addition, ocular disease is a routine presentation in clinical practice. However, few studies have quantitatively examined lacrimation kinetics in this species. This study used a noninvasive method of tear measurement (the Schirmer tear test, STT) to quantify values for basal and reflex tearing and to determine the kinetic nature of tear production in 76 New Zealand white rabbits. We obtained a value of 7.58 ± 2.3 mm/min for the standard 1-min STT. Calculated values for mean residual tear volume and reflex tear flow were 1.95 µL and 0.035 µL/s, respectively. In addition, this study provides preliminary evidence for an interaction effect between eyes given that higher STT values were obtained from the second eye tested. PMID:26632789

Color Differences Between Pink Veneering Ceramics and the Human Gingiva.

PubMed

Valente, Nicola Alberto; Sailer, Irena; Fehmer, Vincent; Thoma, Daniel Stefan

2018-06-12

The aim of this study was to examine 10 different shades of pink ceramic to determine which one best matches the mean color of human gingiva. Bar-shaped zirconia samples were fabricated and veneered with 1 of 10 pink zirconia veneering ceramics. The color of the gingiva at the central maxillary incisors of 20 healthy volunteers was compared to the pink veneering ceramics using a spectrophotometer (Spectroshade, MHT). The obtained color parameters L*, a*, and b* (CIELAB) of the gingiva and the ceramics were used to calculate the color difference (ΔE). Mean ΔE values were descriptively analyzed and compared to the threshold value for visibility of color differences of gingiva (ΔE = 3.1). The lowest pink ceramic ΔE value obtained (closest to the mean ΔE of all the volunteers' gingiva) was 6.2. All the tested ceramics exhibited a color difference above the threshold value for visibility.

A new mathematical modeling approach for the energy of threonine molecule

NASA Astrophysics Data System (ADS)

Sahiner, Ahmet; Kapusuz, Gulden; Yilmaz, Nurullah

2017-07-01

In this paper, we propose an improved new methodology in energy conformation problems for finding optimum energy values. First, we construct the Bezier surfaces near local minimizers based on the data obtained from Density Functional Theory (DFT) calculations. Second, we blend the constructed surfaces in order to obtain a single smooth model. Finally, we apply the global optimization algorithm to find two torsion angles those make the energy of the molecule minimum.

On the Explicit Determination of the Chapman-Jouguet Parameters for an Explosive Compound

DTIC Science & Technology

2014-11-19

relations were tested for the very well characterise explosives PETN, HMX , RDX, TATB, TNT and the calculated values obtained for the C-J parameters...Cyclotrimethylenetrinitramine (RDX), Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine ( HMX ), Pentaerythritol tetranitrate (PETN) and Triamino...the Chapman-Jouguet parameters of PETN, HMX , RDX and TATB Table 1 below provides a summary of the relations in order of requirement to obtain the C

Obtaining the variance of gametic diversity with genomic models

USDA-ARS?s Scientific Manuscript database

It may be possible to use information about the variability among gametes (spermatozoa and ova) to select parents that are more likely than average to produce offspring with extremely high or low breeding values. In this study, statistical formulae were developed to calculate variability among gamet...

Development of a Screening Model for Design and Costing of an Innovative Tailored Granular Activated Carbon Technology to Treat Perchlorate-Contaminated Water

DTIC Science & Technology

2007-03-01

column experiments were used to obtain model parameters . Cost data used in the model were based on conventional GAC installations, as modified to...43 Calculation of Parameters ...66 Determination of Parameter Values

Estimates of electronic coupling for excess electron transfer in DNA

NASA Astrophysics Data System (ADS)

Voityuk, Alexander A.

2005-07-01

Electronic coupling Vda is one of the key parameters that determine the rate of charge transfer through DNA. While there have been several computational studies of Vda for hole transfer, estimates of electronic couplings for excess electron transfer (ET) in DNA remain unavailable. In the paper, an efficient strategy is established for calculating the ET matrix elements between base pairs in a π stack. Two approaches are considered. First, we employ the diabatic-state (DS) method in which donor and acceptor are represented with radical anions of the canonical base pairs adenine-thymine (AT) and guanine-cytosine (GC). In this approach, similar values of Vda are obtained with the standard 6-31G* and extended 6-31++G** basis sets. Second, the electronic couplings are derived from lowest unoccupied molecular orbitals (LUMOs) of neutral systems by using the generalized Mulliken-Hush or fragment charge methods. Because the radical-anion states of AT and GC are well reproduced by LUMOs of the neutral base pairs calculated without diffuse functions, the estimated values of Vda are in good agreement with the couplings obtained for radical-anion states using the DS method. However, when the calculation of a neutral stack is carried out with diffuse functions, LUMOs of the system exhibit the dipole-bound character and cannot be used for estimating electronic couplings. Our calculations suggest that the ET matrix elements Vda for models containing intrastrand thymine and cytosine bases are essentially larger than the couplings in complexes with interstrand pyrimidine bases. The matrix elements for excess electron transfer are found to be considerably smaller than the corresponding values for hole transfer and to be very responsive to structural changes in a DNA stack.

Dosimetric characteristics of electron beams produced by a mobile accelerator for IORT.

PubMed

Pimpinella, M; Mihailescu, D; Guerra, A S; Laitano, R F

2007-10-21

Energy and angular distributions of electron beams with different energies were simulated by Monte Carlo calculations. These beams were generated by the NOVAC7 system (Hitesys, Italy), a mobile electron accelerator specifically dedicated to intra-operative radiation therapy (IORT). The electron beam simulations were verified by comparing the measured dose distributions with the corresponding calculated distributions. As expected, a considerable difference was observed in the energy and angular distributions between the IORT beams studied in the present work and the electron beams produced by conventional accelerators for non-IORT applications. It was also found that significant differences exist between the IORT beams used in this work and other IORT beams with different collimation systems. For example, the contribution from the scattered electrons to the total dose was found to be up to 15% higher in the NOVAC7 beams. The water-to-air stopping power ratios of the IORT beams used in this work were calculated on the basis of the beam energy distributions obtained by the Monte Carlo simulations. These calculated stopping power ratios, s(w,air), were compared with the corresponding s(w,air) values recommended by the TRS-381 and TRS-398 IAEA dosimetry protocols in order to estimate the deviations between a dosimetry based on generic parameters and a dosimetry based on parameters specifically obtained for the actual IORT beams. The deviations in the s(w,air) values were found to be as large as up to about 1%. Therefore, we recommend that a preliminary analysis should always be made when dealing with IORT beams in order to assess to what extent the possible differences in the s(w,air) values have to be accounted for or may be neglected on the basis of the specific accuracy needed in clinical dosimetry.

Prediction of the distillation temperatures of crude oils using ¹H NMR and support vector regression with estimated confidence intervals.

PubMed

Filgueiras, Paulo R; Terra, Luciana A; Castro, Eustáquio V R; Oliveira, Lize M S L; Dias, Júlio C M; Poppi, Ronei J

2015-09-01

This paper aims to estimate the temperature equivalent to 10% (T10%), 50% (T50%) and 90% (T90%) of distilled volume in crude oils using (1)H NMR and support vector regression (SVR). Confidence intervals for the predicted values were calculated using a boosting-type ensemble method in a procedure called ensemble support vector regression (eSVR). The estimated confidence intervals obtained by eSVR were compared with previously accepted calculations from partial least squares (PLS) models and a boosting-type ensemble applied in the PLS method (ePLS). By using the proposed boosting strategy, it was possible to identify outliers in the T10% property dataset. The eSVR procedure improved the accuracy of the distillation temperature predictions in relation to standard PLS, ePLS and SVR. For T10%, a root mean square error of prediction (RMSEP) of 11.6°C was obtained in comparison with 15.6°C for PLS, 15.1°C for ePLS and 28.4°C for SVR. The RMSEPs for T50% were 24.2°C, 23.4°C, 22.8°C and 14.4°C for PLS, ePLS, SVR and eSVR, respectively. For T90%, the values of RMSEP were 39.0°C, 39.9°C and 39.9°C for PLS, ePLS, SVR and eSVR, respectively. The confidence intervals calculated by the proposed boosting methodology presented acceptable values for the three properties analyzed; however, they were lower than those calculated by the standard methodology for PLS. Copyright © 2015 Elsevier B.V. All rights reserved.

Matrix operator theory of radiative transfer. I - Rayleigh scattering.

NASA Technical Reports Server (NTRS)

Plass, G. N.; Kattawar, G. W.; Catchings, F. E.

1973-01-01

An entirely rigorous method for the solution of the equations for radiative transfer based on the matrix operator theory is reviewed. The advantages of the present method are: (1) all orders of the reflection and transmission matrices are calculated at once; (2) layers of any thickness may be combined, so that a realistic model of the atmosphere can be developed from any arbitrary number of layers, each with different properties and thicknesses; (3) calculations can readily be made for large optical depths and with highly anisotropic phase functions; (4) results are obtained for any desired value of the surface albedo including the value unity and for a large number of polar and azimuthal angles; (5) all fundamental equations can be interpreted immediately in terms of the physical interactions appropriate to the problem; and (6) both upward and downward radiance can be calculated at interior points from relatively simple expressions.

Quantifying color variation: Improved formulas for calculating hue with segment classification.

PubMed

Smith, Stacey D

2014-03-01

Differences in color form a major component of biological variation, and quantifying these differences is the first step to understanding their evolutionary and ecological importance. One common method for measuring color variation is segment classification, which uses three variables (chroma, hue, and brightness) to describe the height and shape of reflectance curves. This study provides new formulas for calculating hue (the variable that describes the "type" of color) to give correct values in all regions of color space. • Reflectance spectra were obtained from the literature, and chroma, hue, and brightness were computed for each spectrum using the original formulas as well as the new formulas. Only the new formulas result in correct values in the blue-green portion of color space. • Use of the new formulas for calculating hue will result in more accurate color quantification for a broad range of biological applications.

Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research.

PubMed

Piechota, Jacek; Prywer, Jolanta; Torzewska, Agnieszka

2012-01-01

In the present work, we carried out density functional calculations of struvite--the main component of the so-called infectious urinary stones--to study its structural and elastic properties. Using a local density approximation and a generalised gradient approximation, we calculated the equilibrium structural parameters and elastic constants C(ijkl). At present, there is no experimental data for these elastic constants C (ijkl) for comparison. Besides the elastic constants, we also present the calculated macroscopic mechanical parameters, namely the bulk modulus (K), the shear modulus (G) and Young's modulus (E). The values of these moduli are found to be in good agreement with available experimental data. Our results imply that the mechanical stability of struvite is limited by the shear modulus, G. The study also explores the energy-band structure to understand the obtained values of the elastic constants.

Ab initio calculations of torsionally mediated hyperfine splittings in E states of acetaldehyde

NASA Astrophysics Data System (ADS)

Xu, Li-Hong; Reid, E. M.; Guislain, B.; Hougen, J. T.; Alekseev, E. A.; Krapivin, I.

2017-12-01

Quantum chemistry packages can be used to predict with reasonable accuracy spin-rotation hyperfine interaction constants for methanol, which contains one methyl-top internal rotor. In this work we use one of these packages to calculate components of the spin-rotation interaction tensor for acetaldehyde. We then use torsion-rotation wavefunctions obtained from a fit to the acetaldehyde torsion-rotation spectrum to calculate the expected magnitude of hyperfine splittings analogous to those observed at relatively high J values in the E symmetry states of methanol. We find that theory does indeed predict doublet splittings at moderate J values in the acetaldehyde torsion-rotation spectrum, which closely resemble those seen in methanol, but that the factor of three decrease in hyperfine spin-rotation constants compared to methanol puts the largest of the acetaldehyde splittings a factor of two below presently available Lamb-dip resolution.

Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis-dioxido Mo(VI) complex

NASA Astrophysics Data System (ADS)

Mohamadi, Maryam; Faghih-Mirzaei, Ehsan; Ebrahimipour, S. Yousef; Sheikhshoaie, Iran; Haase, Wolfgang; Foro, Sabine

2017-07-01

A cis-dioxido Mo(VI) complex, [MoO2(L)(MeOH)], [L2-: (3-methoxy-2-oxidobenzylidene) benzohydrazonate], has been synthesized and characterized using physicochemical and spectroscopic techniques including elemental analysis, FT-IR, 1HNMR, UV-Vis spectroscopy, molar conductivity and single crystal X-ray diffraction. DFT calculations in the ground state of the complex were carried out using hybrid functional B3LYP with DGDZVP as basis set. Non-linear optical properties including electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) of the compound were also computed. The values of linear polarizability and first hyperpolarizability obtained for the studied molecule indicated that the compound could be a good candidate of nonlinear optical materials. TD-DFT calculation and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the complex at different temperatures have been calculated. The interaction of a synthesized complex, with bovine serum albumin was also thoroughly investigated using experimental and theoretical studies. UV-Vis absorption and fluorescence quenching techniques were used to determine the binding parameters as well as the mechanism of the interaction. The values of binding constants were in the range of 104-105 M-1 demonstrating a moderate interaction between the synthesized complex and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters were also indicating a binding through van der Waals force or hydrogen bond of [MoO2(L)(MeOH)] to BSA. The results obtained from docking studies were consistent to those obtained from experimental studies.

Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule.

PubMed

You, Yang; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang; Wang, Li-Zhi

2016-01-15

The analytic potential energy functions (APEFs) of the X(1)Σ(+), 2(1)Σ(+), a(3)Σ(+), and 2(3)Σ(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multi-reference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrödinger equation of nuclear movement. The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations. Copyright © 2015 Elsevier B.V. All rights reserved.

Discrete dynamical laser equation for the critical onset of bistability, entanglement and disappearance

NASA Astrophysics Data System (ADS)

Abdul, M.; Farooq, U.; Akbar, Jehan; Saif, F.

2018-06-01

We transform the semi-classical laser equation for single mode homogeneously broadened lasers to a one-dimensional nonlinear map by using the discrete dynamical approach. The obtained mapping, referred to as laser logistic mapping (LLM), characteristically exhibits convergent, cyclic and chaotic behavior depending on the control parameter. Thus, the so obtained LLM explains stable, bistable, multi-stable, and chaotic solutions for output field intensity. The onset of bistability takes place at a critical value of the effective gain coefficient. The obtained analytical results are confirmed through numerical calculations.

The Hubbard Model and Piezoresistivity

NASA Astrophysics Data System (ADS)

Celebonovic, V.; Nikolic, M. G.

2018-02-01

Piezoresistivity was discovered in the nineteenth century. Numerous applications of this phenomenon exist nowadays. The aim of the present paper is to explore the possibility of applying the Hubbard model to theoretical work on piezoresistivity. Results are encouraging, in the sense that numerical values of the strain gauge obtained by using the Hubbard model agree with results obtained by other methods. The calculation is simplified by the fact that it uses results for the electrical conductivity of 1D systems previously obtained within the Hubbard model by one of the present authors.

Determination of Watershed Lag Equation for Philippine Hydrology

NASA Astrophysics Data System (ADS)

Cipriano, F. R.; Lagmay, A. M. F. A.; Uichanco, C.; Mendoza, J.; Sabio, G.; Punay, K. N.; Oquindo, M. R.; Horritt, M.

2014-12-01

Widespread flooding is a major problem in the Philippines. The country experiences heavy amount of rainfall throughout the year and several areas are prone to flood hazards because of its unique topography. Human casualties and destruction of infrastructure are some of the damages caused by flooding and the country's government has undertaken various efforts to mitigate these hazards. One of the solutions was to create flood hazard maps of different floodplains and use them to predict the possible catastrophic results of different rain scenarios. To produce these maps, different types of data were needed and part of that is calculating hydrological components to come up with an accurate output. This paper presents how an important parameter, the time-to-peak of the watershed (Tp) was calculated. Time-to-peak is defined as the time at which the largest discharge of the watershed occurs. This is computed by using a lag time equation that was developed specifically for the Philippine setting. The equation involves three measurable parameters, namely, watershed length (L), maximum potential retention (S), and watershed slope (Y). This approach is based on a similar method developed by CH2M Hill and Horritt for Taiwan, which has a similar set of meteorological and hydrological parameters with the Philippines. Data from fourteen water level sensors covering 67 storms from all the regions in the country were used to estimate the time-to-peak. These sensors were chosen by using a screening process that considers the distance of the sensors from the sea, the availability of recorded data, and the catchment size. Values of Tp from the different sensors were generated from the general lag time equation based on the Natural Resource Conservation Management handbook by the US Department of Agriculture. The calculated Tp values were plotted against the values obtained from the equation L0.8(S+1)0.7/Y0.5. Regression analysis was used to obtain the final equation that would be used to calculate the time-to-peak specifically for rivers in the Philippine setting. The calculated values could then be used as a parameter for modeling different flood scenarios in the country.

Development of a software package for solid-angle calculations using the Monte Carlo method

NASA Astrophysics Data System (ADS)

Zhang, Jie; Chen, Xiulian; Zhang, Changsheng; Li, Gang; Xu, Jiayun; Sun, Guangai

2014-02-01

Solid-angle calculations play an important role in the absolute calibration of radioactivity measurement systems and in the determination of the activity of radioactive sources, which are often complicated. In the present paper, a software package is developed to provide a convenient tool for solid-angle calculations in nuclear physics. The proposed software calculates solid angles using the Monte Carlo method, in which a new type of variance reduction technique was integrated. The package, developed under the environment of Microsoft Foundation Classes (MFC) in Microsoft Visual C++, has a graphical user interface, in which, the visualization function is integrated in conjunction with OpenGL. One advantage of the proposed software package is that it can calculate the solid angle subtended by a detector with different geometric shapes (e.g., cylinder, square prism, regular triangular prism or regular hexagonal prism) to a point, circular or cylindrical source without any difficulty. The results obtained from the proposed software package were compared with those obtained from previous studies and calculated using Geant4. It shows that the proposed software package can produce accurate solid-angle values with a greater computation speed than Geant4.

A calculation and uncertainty evaluation method for the effective area of a piston rod used in quasi-static pressure calibration

NASA Astrophysics Data System (ADS)

Gu, Tingwei; Kong, Deren; Shang, Fei; Chen, Jing

2018-04-01

This paper describes the merits and demerits of different sensors for measuring propellant gas pressure, the applicable range of the frequently used dynamic pressure calibration methods, and the working principle of absolute quasi-static pressure calibration based on the drop-weight device. The main factors affecting the accuracy of pressure calibration are analyzed from two aspects of the force sensor and the piston area. To calculate the effective area of the piston rod and evaluate the uncertainty between the force sensor and the corresponding peak pressure in the absolute quasi-static pressure calibration process, a method for solving these problems based on the least squares principle is proposed. According to the relevant quasi-static pressure calibration experimental data, the least squares fitting model between the peak force and the peak pressure, and the effective area of the piston rod and its measurement uncertainty, are obtained. The fitting model is tested by an additional group of experiments, and the peak pressure obtained by the existing high-precision comparison calibration method is taken as the reference value. The test results show that the peak pressure obtained by the least squares fitting model is closer to the reference value than the one directly calculated by the cross-sectional area of the piston rod. When the peak pressure is higher than 150 MPa, the percentage difference is less than 0.71%, which can meet the requirements of practical application.

Image phase shift invariance based cloud motion displacement vector calculation method for ultra-short-term solar PV power forecasting

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Fei; Zhen, Zhao; Liu, Chun

Irradiance received on the earth's surface is the main factor that affects the output power of solar PV plants, and is chiefly determined by the cloud distribution seen in a ground-based sky image at the corresponding moment in time. It is the foundation for those linear extrapolation-based ultra-short-term solar PV power forecasting approaches to obtain the cloud distribution in future sky images from the accurate calculation of cloud motion displacement vectors (CMDVs) by using historical sky images. Theoretically, the CMDV can be obtained from the coordinate of the peak pulse calculated from a Fourier phase correlation theory (FPCT) method throughmore » the frequency domain information of sky images. The peak pulse is significant and unique only when the cloud deformation between two consecutive sky images is slight enough, which is likely possible for a very short time interval (such as 1?min or shorter) with common changes in the speed of cloud. Sometimes, there will be more than one pulse with similar values when the deformation of the clouds between two consecutive sky images is comparatively obvious under fast changing cloud speeds. This would probably lead to significant errors if the CMDVs were still only obtained from the single coordinate of the peak value pulse. However, the deformation estimation of clouds between two images and its influence on FPCT-based CMDV calculations are terrifically complex and difficult because the motion of clouds is complicated to describe and model. Therefore, to improve the accuracy and reliability under these circumstances in a simple manner, an image-phase-shift-invariance (IPSI) based CMDV calculation method using FPCT is proposed for minute time scale solar power forecasting. First, multiple different CMDVs are calculated from the corresponding consecutive images pairs obtained through different synchronous rotation angles compared to the original images by using the FPCT method. Second, the final CMDV is generated from all of the calculated CMDVs through a centroid iteration strategy based on its density and distance distribution. Third, the influence of different rotation angle resolution on the final CMDV is analyzed as a means of parameter estimation. Simulations under various scenarios including both thick and thin clouds conditions indicated that the proposed IPSI-based CMDV calculation method using FPCT is more accurate and reliable than the original FPCT method, optimal flow (OF) method, and particle image velocimetry (PIV) method.« less

Image phase shift invariance based cloud motion displacement vector calculation method for ultra-short-term solar PV power forecasting

DOE PAGES

Wang, Fei; Zhen, Zhao; Liu, Chun; ...

2017-12-18

Irradiance received on the earth's surface is the main factor that affects the output power of solar PV plants, and is chiefly determined by the cloud distribution seen in a ground-based sky image at the corresponding moment in time. It is the foundation for those linear extrapolation-based ultra-short-term solar PV power forecasting approaches to obtain the cloud distribution in future sky images from the accurate calculation of cloud motion displacement vectors (CMDVs) by using historical sky images. Theoretically, the CMDV can be obtained from the coordinate of the peak pulse calculated from a Fourier phase correlation theory (FPCT) method throughmore » the frequency domain information of sky images. The peak pulse is significant and unique only when the cloud deformation between two consecutive sky images is slight enough, which is likely possible for a very short time interval (such as 1?min or shorter) with common changes in the speed of cloud. Sometimes, there will be more than one pulse with similar values when the deformation of the clouds between two consecutive sky images is comparatively obvious under fast changing cloud speeds. This would probably lead to significant errors if the CMDVs were still only obtained from the single coordinate of the peak value pulse. However, the deformation estimation of clouds between two images and its influence on FPCT-based CMDV calculations are terrifically complex and difficult because the motion of clouds is complicated to describe and model. Therefore, to improve the accuracy and reliability under these circumstances in a simple manner, an image-phase-shift-invariance (IPSI) based CMDV calculation method using FPCT is proposed for minute time scale solar power forecasting. First, multiple different CMDVs are calculated from the corresponding consecutive images pairs obtained through different synchronous rotation angles compared to the original images by using the FPCT method. Second, the final CMDV is generated from all of the calculated CMDVs through a centroid iteration strategy based on its density and distance distribution. Third, the influence of different rotation angle resolution on the final CMDV is analyzed as a means of parameter estimation. Simulations under various scenarios including both thick and thin clouds conditions indicated that the proposed IPSI-based CMDV calculation method using FPCT is more accurate and reliable than the original FPCT method, optimal flow (OF) method, and particle image velocimetry (PIV) method.« less

Main types of optical beams giving predominant contributions to the light backscatter for the irregular hexagonal columns

NASA Astrophysics Data System (ADS)

Shishko, Victor A.; Konoshonkin, Alexander V.; Kustova, Natalia V.; Borovoi, Anatoli G.

2017-11-01

This work presents the estimation of contribution of the main types of optical beams to the light backscatter for randomly oriented hexagonal ice column, the right dihedral angle of which was distorted within the range of 0° (regular particle) to 10°. Calculations were obtained within the physical optics approximation. The wavelength was 532 nm and the refractive index was 1.3116. The results showed that the total contribution of the main types of optical beams to the total backscattering cross section reach the value of 85% at small distortion angle of the hexagonal column and at substantial distortion angle the total contribution of the main types of optical beams decrease up to 55% of the total backscattering cross section. The obtained conclusions can significantly reduce the calculation time in the case when there is no need for high accuracy of the calculation.

Use of the VIP-Man model to calculate energy imparted and effective dose for x-ray examinations.

PubMed

Winslow, Mark; Huda, Walter; Xu, X George; Chao, T C; Shi, C Y; Ogden, Kent M; Scalzetti, Ernest M

2004-02-01

A male human tomographic model was used to calculate values of energy imparted (epsilon) and effective dose (E) for monoenergetic photons (30-150 keV) in radiographic examinations. Energy deposition in the organs and tissues of the human phantom were obtained using Monte Carlo simulations. Values of E/epsilon were obtained for three common projections [anterior-posterior (AP), posterior-anterior (PA), and lateral (LAT)] of the head, cervical spine, chest, and abdomen, respectively. For head radiographs, all three projections yielded similar E/epsilon values. At 30 keV, the value of E/epsilon was approximately 1.6 mSv J(-1), which is increased to approximately 7 mSv J(-1) for 150 keV photons. The AP cervical spine was the only projection investigated where the value of E/epsilon decreased with increasing photon energy. Above 70 keV, cervical spine E/epsilon values showed little energy dependence and ranged between approximately 8.5 mSv J(-1) for PA projections and approximately 17 mSv J(-1) for AP projections. The values of E/epsilon for AP chest examinations showed very little variation with photon energy, and had values of approximately 23 mSv J(-1). Values of E/epsilon for PA and LAT chest projections were substantially lower than the AP projections and increased with increasing photon energy. For abdominal radiographs, differences between the PA and LAT projections were very small. All abdomen projections showed an increase in the E/epsilon ratio with increasing photon energy, and reached a maximum value of approximately 13.5 mSv J(-1) for AP projections, and approximately 9.5 mSv J(-1) for PA/lateral projections. These monoenergetic E/epsilon values can generate values of E/epsilon for any x-ray spectrum, and can be used to convert values of energy imparted into effective dose for patients undergoing common head and body radiological examinations.

Pcetk: A pDynamo-based Toolkit for Protonation State Calculations in Proteins.

PubMed

Feliks, Mikolaj; Field, Martin J

2015-10-26

Pcetk (a pDynamo-based continuum electrostatic toolkit) is an open-source, object-oriented toolkit for the calculation of proton binding energetics in proteins. The toolkit is a module of the pDynamo software library, combining the versatility of the Python scripting language and the efficiency of the compiled languages, C and Cython. In the toolkit, we have connected pDynamo to the external Poisson-Boltzmann solver, extended-MEAD. Our goal was to provide a modern and extensible environment for the calculation of protonation states, electrostatic energies, titration curves, and other electrostatic-dependent properties of proteins. Pcetk is freely available under the CeCILL license, which is compatible with the GNU General Public License. The toolkit can be found on the Web at the address http://github.com/mfx9/pcetk. The calculation of protonation states in proteins requires a knowledge of pKa values of protonatable groups in aqueous solution. However, for some groups, such as protonatable ligands bound to protein, the pKa aq values are often difficult to obtain from experiment. As a complement to Pcetk, we revisit an earlier computational method for the estimation of pKa aq values that has an accuracy of ± 0.5 pKa-units or better. Finally, we verify the Pcetk module and the method for estimating pKa aq values with different model cases.

Attempt to model laboratory-scale diffusion and retardation data.

PubMed

Hölttä, P; Siitari-Kauppi, M; Hakanen, M; Tukiainen, V

2001-02-01

Different approaches for measuring the interaction between radionuclides and rock matrix are needed to test the compatibility of experimental retardation parameters and transport models used in assessing the safety of the underground repositories for the spent nuclear fuel. In this work, the retardation of sodium, calcium and strontium was studied on mica gneiss, unaltered, moderately altered and strongly altered tonalite using dynamic fracture column method. In-diffusion of calcium into rock cubes was determined to predict retardation in columns. In-diffusion of calcium into moderately and strongly altered tonalite was interpreted using a numerical code FTRANS. The code was able to interprete in-diffusion of weakly sorbing calcium into the saturated porous matrix. Elution curves of calcium for the moderately and strongly altered tonalite fracture columns were explained adequately using FTRANS code and parameters obtained from in-diffusion calculations. In this paper, mass distribution ratio values of sodium, calcium and strontium for intact rock are compared to values, previously obtained for crushed rock from batch and crushed rock column experiments. Kd values obtained from fracture column experiments were one order of magnitude lower than Kd values from batch experiments.

A method of measuring micro-impulse with torsion pendulum based on multi-beam laser heterodyne

NASA Astrophysics Data System (ADS)

Li, Yan-Chao; Wang, Chun-Hui

2012-02-01

In this paper, we propose a novel method of multi-beam laser heterodyne measurement for micro-impulse. The measurement of the micro-impulse, which is converted into the measurement of the small tuning angle of the torsion pendulum, is realized by considering the interaction between pulse laser and working medium. Based on Doppler effect and heterodyne technology, the information regarding the small tuning angle is loaded to the frequency difference of the multi-beam laser heterodyne signal by the frequency modulation of the oscillating mirror, thereby obtaining many values of the small tuning angle after the multi-beam laser heterodyne signal demodulation simultaneously. Processing these values by weighted-average, the small tuning angle can be obtained accurately and the value of the micro-impulse can eventually be calculated. Using Polyvinylchlorid+2%C as a working medium, this novel method is used to simulate the value of the micro-impulse by MATLAB which is generated by considering the interaction between the pulse laser and the working medium, the obtained result shows that the relative error of this method is just 0.5%.

Electron impact excitation of Kr XXXII

NASA Astrophysics Data System (ADS)

Aggarwal, K. M.; Keenan, F. P.; Lawson, K. D.

2009-09-01

Collision strengths (Ω) have been calculated for all 7750 transitions among the lowest 125 levels belonging to the 2s2p,2s2p,2p,2s3ℓ,2s2p3ℓ, and 2p3ℓ configurations of boron-like krypton, Kr XXXII, for which the Dirac Atomic R-matrix Code has been adopted. All partial waves with angular momentum J⩽40 have been included, sufficient for the convergence of Ω for forbidden transitions. For allowed transitions, a top-up has been included in order to obtain converged values of Ω up to an energy of 500 Ryd. Resonances in the thresholds region have been resolved in a narrow energy mesh, and results for effective collision strengths (ϒ) have been obtained after averaging the values of Ω over a Maxwellian distribution of electron velocities. Values of ϒ are reported over a wide temperature range below 107.3K, and the accuracy of the results is assessed. Values of ϒ are also listed in the temperature range 7.3⩽logTe(K)⩽9.0, obtained from the nonresonant collision strengths from the Flexible Atomic Code.

Earthquake hazard analysis for the different regions in and around Ağrı

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bayrak, Erdem, E-mail: erdmbyrk@gmail.com; Yilmaz, Şeyda, E-mail: seydayilmaz@ktu.edu.tr; Bayrak, Yusuf, E-mail: bayrak@ktu.edu.tr

We investigated earthquake hazard parameters for Eastern part of Turkey by determining the a and b parameters in a Gutenberg–Richter magnitude–frequency relationship. For this purpose, study area is divided into seven different source zones based on their tectonic and seismotectonic regimes. The database used in this work was taken from different sources and catalogues such as TURKNET, International Seismological Centre (ISC), Incorporated Research Institutions for Seismology (IRIS) and The Scientific and Technological Research Council of Turkey (TUBITAK) for instrumental period. We calculated the a value, b value, which is the slope of the frequency–magnitude Gutenberg–Richter relationship, from the maximum likelihoodmore » method (ML). Also, we estimated the mean return periods, the most probable maximum magnitude in the time period of t-years and the probability for an earthquake occurrence for an earthquake magnitude ≥ M during a time span of t-years. We used Zmap software to calculate these parameters. The lowest b value was calculated in Region 1 covered Cobandede Fault Zone. We obtain the highest a value in Region 2 covered Kagizman Fault Zone. This conclusion is strongly supported from the probability value, which shows the largest value (87%) for an earthquake with magnitude greater than or equal to 6.0. The mean return period for such a magnitude is the lowest in this region (49-years). The most probable magnitude in the next 100 years was calculated and we determined the highest value around Cobandede Fault Zone. According to these parameters, Region 1 covered the Cobandede Fault Zone and is the most dangerous area around the Eastern part of Turkey.« less

Constraining the surface properties of effective Skyrme interactions

NASA Astrophysics Data System (ADS)

Jodon, R.; Bender, M.; Bennaceur, K.; Meyer, J.

2016-08-01

Background: Deformation energy surfaces map how the total binding energy of a nuclear system depends on the geometrical properties of intrinsic configurations, thereby providing a powerful tool to interpret nuclear spectroscopy and large-amplitude collective-motion phenomena such as fission. The global behavior of the deformation energy is known to be directly connected to the surface properties of the effective interaction used for its calculation. Purpose: The precise control of surface properties during the parameter adjustment of an effective interaction is key to obtain a reliable and predictive description of nuclear properties. The most relevant indicator is the surface-energy coefficient asurf. There are several possibilities for its definition and estimation, which are not fully equivalent and require a computational effort that can differ by orders of magnitude. The purpose of this study is threefold: first, to identify a scheme for the determination of asurf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for asurf and the characteristic energies of the fission barrier of 240Pu; and third, to lay out an efficient and robust procedure for how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. Methods: There are several frequently used possibilities to define and calculate the surface energy coefficient asurf of effective interactions built for the purpose of self-consistent mean-field calculations. The most direct access is provided by the model system of semi-infinite nuclear matter, but asurf can also be extracted from the systematics of binding energies of finite nuclei. Calculations can be carried out either self-consistently [Hartree-Fock (HF)], which incorporates quantal shell effects, or in one of the semiclassical extended Thomas-Fermi (ETF) or modified Thomas-Fermi (MTF) approximations. The latter is of particular interest because it provides asurf as a numerical integral without the need to solve self-consistent equations. Results for semi-infinite nuclear matter obtained with the HF, ETF, and MTF methods will be compared with one another and with asurf, as deduced from ETF calculations of very heavy fictitious nuclei. Results: The surface energy coefficient of 76 parametrizations of the Skyrme EDF have been calculated. Values obtained with the HF, ETF, and MTF methods are not identical, but differ by fairly constant systematic offsets. By contrast, extracting asurf from the binding energy of semi-infinite matter or of very large nuclei within the same method gives the same result within the numerical uncertainties. Conclusions: Despite having some drawbacks compared to the other methods studied here, the MTF approach provides sufficiently precise values for asurf such that it can be used as a very robust constraint on surface properties during a parameter fit at negligible additional cost. While the excitation energy of superdeformed states and the height of fission barriers is obviously strongly correlated to asurf, the presence of shell effects prevents a one-to-one correspondence between them. As in addition the value of asurf providing realistic fission barriers depends on the choices made for corrections for spurious motion, its "best value" (within a given scheme to calculate it) depends on the fit protocol. Through the construction of a series of eight parametrizations SLy5s1-SLy5s8 of the standard Skyrme EDF with systematically varied asurf value, it is shown how to arrive at a fit with realistic deformation properties.

S4 solution of the transport equation for eigenvalues using Legendre polynomials

NASA Astrophysics Data System (ADS)

Öztürk, Hakan; Bülbül, Ahmet

2017-09-01

Numerical solution of the transport equation for monoenergetic neutrons scattered isotropically through the medium of a finite homogeneous slab is studied for the determination of the eigenvalues. After obtaining the discrete ordinates form of the transport equation, separated homogeneous and particular solutions are formed and then the eigenvalues are calculated using the Gauss-Legendre quadrature set. Then, the calculated eigenvalues for various values of the c0, the mean number of secondary neutrons per collision, are given in the tables.

Criticality experiments and analysis of molybdenum reflected cylindrical uranyl fluoride water solution reactors

NASA Technical Reports Server (NTRS)

Fieno, D.; Fox, T.; Mueller, R.

1972-01-01

Clean criticality data were obtained from molybdenum-reflected cylindrical uranyl-fluoride-water solution reactors. Using ENDF/B molybdenum cross sections, a nine energy group two-dimensional transport calculation of a reflected reactor configuration predicted criticality to within 7 cents of the experimental value. For these reactors, it was necessary to compute the reflector resonance integral by a detailed transport calculation at the core-reflector interface volume in the energy region of the two dominant resonances of natural molybdenum.

The pion form factor from first principles

NASA Astrophysics Data System (ADS)

van der Heide, J.

2004-08-01

We calculate the electromagnetic form factor of the pion in quenched lattice QCD. The non-perturbatively improved Sheikoleslami-Wohlert lattice action is used together with the O(a) improved current. We calculate form factor for pion masses down to mπ = 380 MeV. We compare the mean square radius for the pion extracted from our form factors to the value obtained from the `Bethe Salpeter amplitude'. Using (quenched) chiral perturbation theory, we extrapolate our results towards the physical pion mass.

Stark widths and shifts for spectral lines of Sn IV

NASA Astrophysics Data System (ADS)

de Andrés-García, I.; Alonso-Medina, A.; Colón, C.

2016-01-01

In this paper, we present theoretical Stark widths and shifts calculated corresponding to 66 spectral lines of Sn IV. We use the Griem semi-empirical approach and the COWAN computer code. For the intermediate coupling calculations, the standard method of least-squares fitting from experimental energy levels was used. Data are presented for an electron density of 1017 cm-3 and temperatures T = 1.1-5.0 (104 K). The matrix elements used in these calculations have been determined from 34 configurations of Sn IV: 4d10ns(n = 5-10), 4d10nd(n = 5-8), 4d95s2, 4d95p2, 4d95s5d, 4d85s5p2 and 4d105g for even parity and 4d10np(n = 5-8), 4d10nf (n = 4-6), 4d95snp(n = 5-8), 4d85s25p and 4d95snf (n = 4-10) for odd parity. Also, in order to test the matrix elements used in our calculations, we present calculated values of radiative lifetimes of 14 levels of Sn IV. There is good agreement between our calculations and the experimental radiative lifetimes obtained from the bibliography. The spectral lines of Sn IV are observed in UV spectra of HD 149499 B obtained with the Far Ultraviolet Spectroscopic Explorer, the Goddard High Resolution Spectrograph and the International Ultraviolet Explorer. Theoretical trends of the Stark broadening parameter versus the temperature for relevant lines are presented. Also our values of Stark broadening parameters have been compared with the data available in the bibliography.

Binding site and affinity prediction of general anesthetics to protein targets using docking.

PubMed

Liu, Renyu; Perez-Aguilar, Jose Manuel; Liang, David; Saven, Jeffery G

2012-05-01

The protein targets for general anesthetics remain unclear. A tool to predict anesthetic binding for potential binding targets is needed. In this study, we explored whether a computational method, AutoDock, could serve as such a tool. High-resolution crystal data of water-soluble proteins (cytochrome C, apoferritin, and human serum albumin), and a membrane protein (a pentameric ligand-gated ion channel from Gloeobacter violaceus [GLIC]) were used. Isothermal titration calorimetry (ITC) experiments were performed to determine anesthetic affinity in solution conditions for apoferritin. Docking calculations were performed using DockingServer with the Lamarckian genetic algorithm and the Solis and Wets local search method (http://www.dockingserver.com/web). Twenty general anesthetics were docked into apoferritin. The predicted binding constants were compared with those obtained from ITC experiments for potential correlations. In the case of apoferritin, details of the binding site and their interactions were compared with recent cocrystallization data. Docking calculations for 6 general anesthetics currently used in clinical settings (isoflurane, sevoflurane, desflurane, halothane, propofol, and etomidate) with known 50% effective concentration (EC(50)) values were also performed in all tested proteins. The binding constants derived from docking experiments were compared with known EC(50) values and octanol/water partition coefficients for the 6 general anesthetics. All 20 general anesthetics docked unambiguously into the anesthetic binding site identified in the crystal structure of apoferritin. The binding constants for 20 anesthetics obtained from the docking calculations correlate significantly with those obtained from ITC experiments (P = 0.04). In the case of GLIC, the identified anesthetic binding sites in the crystal structure are among the docking predicted binding sites, but not the top ranked site. Docking calculations suggest a most probable binding site located in the extracellular domain of GLIC. The predicted affinities correlated significantly with the known EC(50) values for the 6 frequently used anesthetics in GLIC for the site identified in the experimental crystal data (P = 0.006). However, predicted affinities in apoferritin, human serum albumin, and cytochrome C did not correlate with these 6 anesthetics' known experimental EC(50) values. A weak correlation between the predicted affinities and the octanol/water partition coefficients was observed for the sites in GLIC. We demonstrated that anesthetic binding sites and relative affinities can be predicted using docking calculations in an automatic docking server (AutoDock) for both water-soluble and membrane proteins. Correlation of predicted affinity and EC(50) for 6 frequently used general anesthetics was only observed in GLIC, a member of a protein family relevant to anesthetic mechanism.

[Analysis of energy expenditure in adults with cystic fibrosis: comparison of indirect calorimetry and prediction equations].

PubMed

Fuster, Casilda Olveira; Fuster, Gabriel Olveira; Galindo, Antonio Dorado; Galo, Alicia Padilla; Verdugo, Julio Merino; Lozano, Francisco Miralles

2007-07-01

Undernutrition, which implies an imbalance between energy intake and energy requirements, is common in patients with cystic fibrosis. The aim of this study was to compare resting energy expenditure determined by indirect calorimetry with that obtained with commonly used predictive equations in adults with cystic fibrosis and to assess the influence of clinical variables on the values obtained. We studied 21 patients with clinically stable cystic fibrosis, obtaining data on anthropometric variables, hand grip dynamometry, electrical bioimpedance, and resting energy expenditure by indirect calorimetry. We used the intraclass correlation coefficient (ICC) and the Bland-Altman method to assess agreement between the values obtained for resting energy expenditure measured by indirect calorimetry and those obtained with the World Health Organization (WHO) and Harris-Benedict prediction equations. The prediction equations underestimated resting energy expenditure in more than 90% of cases. The agreement between the value obtained by indirect calorimetry and that calculated with the prediction equations was poor (ICC for comparisons with the WHO and Harris-Benedict equations, 0.47 and 0.41, respectively). Bland-Altman analysis revealed a variable bias between the results of indirect calorimetry and those obtained with prediction equations, irrespective of the resting energy expenditure. The difference between the values measured by indirect calorimetry and those obtained with the WHO equation was significantly larger in patients homozygous for the DeltaF508 mutation and in those with exocrine pancreatic insufficiency. The WHO and Harris-Benedict prediction equations underestimate resting energy expenditure in adults with cystic fibrosis. There is poor agreement between the values for resting energy expenditure determined by indirect calorimetry and those estimated with prediction equations. Underestimation was greater in patients with exocrine pancreatic insufficiency and patients who were homozygous for DeltaF508.

Mapping Bone Mineral Density Obtained by Quantitative Computed Tomography to Bone Volume Fraction

NASA Technical Reports Server (NTRS)

Pennline, James A.; Mulugeta, Lealem

2017-01-01

Methods for relating or mapping estimates of volumetric Bone Mineral Density (vBMD) obtained by Quantitative Computed Tomography to Bone Volume Fraction (BVF) are outlined mathematically. The methods are based on definitions of bone properties, cited experimental studies and regression relations derived from them for trabecular bone in the proximal femur. Using an experimental range of values in the intertrochanteric region obtained from male and female human subjects, age 18 to 49, the BVF values calculated from four different methods were compared to the experimental average and numerical range. The BVF values computed from the conversion method used data from two sources. One source provided pre bed rest vBMD values in the intertrochanteric region from 24 bed rest subject who participated in a 70 day study. Another source contained preflight vBMD values from 18 astronauts who spent 4 to 6 months on the ISS. To aid the use of a mapping from BMD to BVF, the discussion includes how to formulate them for purpose of computational modeling. An application of the conversions would be used to aid in modeling of time varying changes in vBMD as it relates to changes in BVF via bone remodeling and/or modeling.

[Reference values of energy for the Venezuelan population].

PubMed

Landaeta-Jiménez, Maritza; Aliaga, Carla; Sifontes, Yaritza; Vásquez, Maura; Ramírez, Guillermo; Falque Madrid, Luís; Herrera, Marianella; María Reyes, Ana; Emilia, Elzakem; Herrera, Ctor; Bernal, Jennifer

2013-12-01

The project of updating the Venezuelan energy reference values respond to the recommendations made by an FAO experts committee, several decades ago for the countries assuming this work. Because of the dramatic changes experienced globally regarding energy intake/expenditure and particularly variations on the Venezuelan nutritional scenario with the presence of "the double burden of malnutrition" it a review of Energy Reference Values (VRE) from a more integral approach is pertinent. This report follows the methodology proposed by FAO/WHO/UNU 2004 experts committee and energy reference values were established by group of age and gender, also average energy values for Venezuelan population were obtained. For calculation of these requirements, the energy expenditure was included by taking into account Basal Metabolic Rate and physical activity level for some specific groups. The score average values updated in 2012 of 2.200 kcal/dia reported to be lower than those of 2000 at all ages for masculine gender except for the 16-17 age group and for feminine gender just until ages 10-12 years and from there are slightly above the values obtained in 2000.

Radiance, polarization, and ellipticity of the radiation in the earth's atmosphere

NASA Technical Reports Server (NTRS)

Hitzfelder, S. J.; Plass, G. N.; Kattawar, G. W.

1976-01-01

The complete radiation field including polarization is calculated for a model of the real atmosphere by the matrix operator method. The radiance, direction and amount of polarization, and ellipticity are obtained at the top and bottom of the atmosphere for three values of the surface albedo (0; 0.15 0.90) and five solar zenith angles. Scattering and absorption by molecules (including ozone) and by aerosols are taken into account together with the variation of the number density of these substances with height. All results are calculated for both a normal aerosol number and a distribution which is one-third of the normal amount at all heights. The calculated values show general qualitative agreement with the available experimental measurements. The position of the neutral points of the polarization in the principal plane is a sensitive indicator of the characteristics of the aerosol particles in the atmosphere, since it depends on the sign and value of the single scattered polarization for scattering angles around 20 deg and 160 deg for transmitted and reflected photons respectively.

Theoretical study on the spectroscopic properties of CO3(*-).nH2O clusters: extrapolation to bulk.

PubMed

Pathak, Arup K; Mukherjee, Tulsi; Maity, Dilip K

2008-10-24

Vertical detachment energies (VDE) and UV/Vis absorption spectra of hydrated carbonate radical anion clusters, CO(3)(*-).nH(2)O (n=1-8), are determined by means of ab initio electronic structure theory. The VDE values of the hydrated clusters are calculated with second-order Moller-Plesset perturbation (MP2) and coupled cluster theory using the 6-311++G(d,p) set of basis functions. The bulk VDE value of an aqueous carbonate radical anion solution is predicted to be 10.6 eV from the calculated weighted average VDE values of the CO(3)(*-).nH(2)O clusters. UV/Vis absorption spectra of the hydrated clusters are calculated by means of time-dependent density functional theory using the Becke three-parameter nonlocal exchange and the Lee-Yang-Parr nonlocal correlation functional (B3LYP). The simulated UV/Vis spectrum of the CO(3)(*-).8H(2)O cluster is in excellent agreement with the reported experimental spectrum for CO(3)(*-) (aq), obtained based on pulse radiolysis experiments.

Impact of Aircraft Emissions on Reactive Nitrogen over the North Atlantic Flight Corridor Region

NASA Technical Reports Server (NTRS)

Koike, M.; Kondo, Y.; Ikeda, H.; Gregory, G. L.; Anderson, B. E.; Sachse, G. W.; Blake, D.; Liu, S. C.; Singh, H. B.; Thompson, A.

1999-01-01

The impact of aircraft emissions on reactive nitrogen in the upper troposphere (UT) and lowermost stratosphere (LS) was estimated using the NO(y)-O3 correlation obtained during the SASS Ozone and NO(x) Experiment (SONEX) carried out over the US continent and North Atlantic Flight Corridor (NAFC) region in October and November 1997. To evaluate the large scale impact, we made a reference NO(y)-O3 relationship in air masses, upon which aircraft emissions were considered to have little impact. For this purpose, the integrated input of NO(x) from aircraft into an air mass along a 10-d back trajectory (DELTA-NO(y)) was calculated based on the ANCAT/EC2 emission inventory. The excess NO(y) (dNO(y)) was calculated from the observed NO(y) and the reference NO(y)-O3 relationship. As a result, a weak positive correlation was found between the dNO(y) and DELTA-NO(y), and dNO(y) and NO(x)/NO(y) values, while no positive correlation between the dNO(y) and CO values was found, suggesting that dNO(y) values can be used as a measure of the NO(x) input from aircraft emissions. The excess NO(y) values calculated from another NO(y)-O3 reference relationship made using in-situ CN data also agreed with these dNO(y) values, within the uncertainties. At the NAFC region (45 N - 60 N), the median value of dNO(y) in the troposphere increased with altitude above 9 km and reached 70 pptv (20% of NO(y)) at 11 km. The excess NO(x) was estimated to be about half of the dNO(y) values, corresponding to 30% of the observed NO(x) level. Higher dNO(y) values were generally found in air masses where O3 = 75 - 125 ppbv, suggesting a more pronounced effect around the tropopause. The median value of dNO(y) in the stratosphere at the NAFC region at 8.5 - 11.5 km was about 120 pptv. The higher dNO(y) values in the LS were probably due to the accumulated effect of aircraft emissions, given the long residence time of affected air in the LS. Similar dNO(y) values were also obtained in air masses sampled over the US continent.

Impact of aircraft emissions on reactive nitrogen over the North Atlantic Flight Corridor region

NASA Astrophysics Data System (ADS)

Koike, M.; Kondo, Y.; Ikeda, H.; Gregory, G. L.; Anderson, B. E.; Sachse, G. W.; Blake, D. R.; Liu, S. C.; Singh, H. B.; Thompson, A. M.; Kita, K.; Zhao, Y.; Sugita, T.; Shetter, R. E.; Toriyama, N.

2000-02-01

The impact of aircraft emissions on reactive nitrogen in the upper troposphere (UT) and lowermost stratosphere (LS) was estimated using the NOy-O3 correlation obtained during the Subsonic Assessment (SASS) Ozone and Nitrogen Oxide Experiment (SONEX) carried out over the U.S. continent and North Atlantic Flight Corridor (NAFC) region in October and November 1997. To evaluate the large-scale impact, we made a reference NOy-O3 relationship in air masses, upon which aircraft emissions were considered to have little impact. For this purpose, the integrated input of NOx from aircraft into an air mass along a 10-day back trajectory (ΔNOy) was calculated based on the Abatement of Nuisance Caused by Air Traffic/European Commission (ANCAT/EC2) emission inventory. The excess NOy (dNOy) was calculated from the observed NOy and the reference NOy-O3 relationship. As a result, a weak positive correlation was found between the dNOy and ΔNOy, and dNOy and NOx/NOy values, while no positive correlation between the dNOy and CO values was found, suggesting that dNOy values can be used as a measure of the NOx input from aircraft emissions. The excess NOy values calculated from another NOy-O3 reference relationship made using in situ condensation nuclei data also agreed with these dNOy values, within the uncertainties. At the NAFC region (45°N-60°N) the median value of dNOy in the troposphere increased with altitude above 9 km and reached 70 parts per trillion by volume (pptv) (20% of NOy) at 11 km. The excess NOx was estimated to be about half of the dNOy values, corresponding to 30% of the observed NOx level. Higher dNOy values were generally found in air masses where O3 = 75-125 ppbv, suggesting a more pronounced effect around the tropopause. The median value of dNOy in the stratosphere at the NAFC region at 8.5-11.5 km was about 120 pptv. The higher dNOy values in the LS were probably due to the accumulated effect of aircraft emissions, given the long residence time of affected air in the LS. Similar dNOy values were also obtained in air masses sampled over the U.S. continent.

Stromgren photometry of A-stars - A test of physical parameter determination

NASA Astrophysics Data System (ADS)

Torra, J.; Figueras, F.; Jordi, C.; Rossello, G.

1990-08-01

By use of known published values for Teff, log g, and Mv, a check on a procedure (Figueras et al, 1990) for determining the physical parameters of A v-type stars from Stromgren photometry has been performed. External errors for the calculated physical parameters have been obtained.

Electric dipole hyperfine structure of TIF

NASA Astrophysics Data System (ADS)

Hinds, Edward A.; Sandars, P. G. H.

1980-02-01

The authors have calculated the electric dipole interaction energy of the 205TI nucleus in TIF assuming a nonzero electric dipole moment dp on the proton. The result is used in the accompanying experimental paper to obtain a new value of (-1.4+/-6)×10-21 e cm for dp.

Response of progressive hillslope deformation to precipitation

Treesearch

Robert R. Ziemer

1984-01-01

Abstract - To document a relationship between progressive hillslope deformation and precipitation, boreholes on the Redwood Creek basin in northern California were surveyed semiannually from 1974 to 1982. Regressions were calculated between borehole displacement and an antecedent precipitation index (API) variable. Values for the API variable were obtained by summing...

Parametric Methods for Determining the Characteristics of Long-Term Metal Strength

NASA Astrophysics Data System (ADS)

Nikitin, V. I.; Rybnikov, A. I.

2018-06-01

A large number of parametric methods were proposed to calculate the characteristics of the long-term strength of metals. All of them are based on the fact that temperature and time are mutually compensating factors in the processes of metal degradation at high temperature under the action of a constant stress. The analysis of the well-known Larson-Miller, Dorn-Shcherby, Menson-Haferd, Graham-Wallace, and Trunin parametric equations is performed. The widely used Larson-Miller parameter was subjected to a detailed analysis. The application of this parameter to the calculation of ultimate long-term strength for steels and alloys is substantiated provided that the laws of exponential dependence on temperature and power dependence on strength for the heat resistance are observed. It is established that the coefficient C in the Larson- Miller equation is a characteristic of the heat resistance and is different for each material. Therefore, the use of a universal constant C = 20 in parametric calculations, as well as an a priori presetting of numerical C values for each individual group of materials, is unacceptable. It is shown in what manner it is possible to determine an exact value of coefficient C for any material of interest as well as to obtain coefficient C depending on stress in case such a dependence is manifested. At present, the calculation of long-term strength characteristics can be performed to a sufficient accuracy using Larson-Miller's parameter and its refinements described therein as well as on the condition that a linear law in logσ- P dependence is observed and calculations in the interpolation range is performed. The use of the presented recommendations makes it possible to obtain a linear parametric logσ- P dependence, which makes it possible to determine to a sufficient accuracy the values of ultimate long-term strength for different materials.

Error induced by the estimation of the corneal power and the effective lens position with a rotationally asymmetric refractive multifocal intraocular lens

PubMed Central

Piñero, David P.; Camps, Vicente J.; Ramón, María L.; Mateo, Verónica; Pérez-Cambrodí, Rafael J.

2015-01-01

AIM To evaluate the prediction error in intraocular lens (IOL) power calculation for a rotationally asymmetric refractive multifocal IOL and the impact on this error of the optimization of the keratometric estimation of the corneal power and the prediction of the effective lens position (ELP). METHODS Retrospective study including a total of 25 eyes of 13 patients (age, 50 to 83y) with previous cataract surgery with implantation of the Lentis Mplus LS-312 IOL (Oculentis GmbH, Germany). In all cases, an adjusted IOL power (PIOLadj) was calculated based on Gaussian optics using a variable keratometric index value (nkadj) for the estimation of the corneal power (Pkadj) and on a new value for ELP (ELPadj) obtained by multiple regression analysis. This PIOLadj was compared with the IOL power implanted (PIOLReal) and the value proposed by three conventional formulas (Haigis, Hoffer Q and Holladay I). RESULTS PIOLReal was not significantly different than PIOLadj and Holladay IOL power (P>0.05). In the Bland and Altman analysis, PIOLadj showed lower mean difference (-0.07 D) and limits of agreement (of 1.47 and -1.61 D) when compared to PIOLReal than the IOL power value obtained with the Holladay formula. Furthermore, ELPadj was significantly lower than ELP calculated with other conventional formulas (P<0.01) and was found to be dependent on axial length, anterior chamber depth and Pkadj. CONCLUSION Refractive outcomes after cataract surgery with implantation of the multifocal IOL Lentis Mplus LS-312 can be optimized by minimizing the keratometric error and by estimating ELP using a mathematical expression dependent on anatomical factors. PMID:26085998

Error induced by the estimation of the corneal power and the effective lens position with a rotationally asymmetric refractive multifocal intraocular lens.

PubMed

Piñero, David P; Camps, Vicente J; Ramón, María L; Mateo, Verónica; Pérez-Cambrodí, Rafael J

2015-01-01

To evaluate the prediction error in intraocular lens (IOL) power calculation for a rotationally asymmetric refractive multifocal IOL and the impact on this error of the optimization of the keratometric estimation of the corneal power and the prediction of the effective lens position (ELP). Retrospective study including a total of 25 eyes of 13 patients (age, 50 to 83y) with previous cataract surgery with implantation of the Lentis Mplus LS-312 IOL (Oculentis GmbH, Germany). In all cases, an adjusted IOL power (PIOLadj) was calculated based on Gaussian optics using a variable keratometric index value (nkadj) for the estimation of the corneal power (Pkadj) and on a new value for ELP (ELPadj) obtained by multiple regression analysis. This PIOLadj was compared with the IOL power implanted (PIOLReal) and the value proposed by three conventional formulas (Haigis, Hoffer Q and Holladay I). PIOLReal was not significantly different than PIOLadj and Holladay IOL power (P>0.05). In the Bland and Altman analysis, PIOLadj showed lower mean difference (-0.07 D) and limits of agreement (of 1.47 and -1.61 D) when compared to PIOLReal than the IOL power value obtained with the Holladay formula. Furthermore, ELPadj was significantly lower than ELP calculated with other conventional formulas (P<0.01) and was found to be dependent on axial length, anterior chamber depth and Pkadj. Refractive outcomes after cataract surgery with implantation of the multifocal IOL Lentis Mplus LS-312 can be optimized by minimizing the keratometric error and by estimating ELP using a mathematical expression dependent on anatomical factors.

Size-scaling behaviour of the electronic polarizability of one-dimensional interacting systems

NASA Astrophysics Data System (ADS)

Chiappe, G.; Louis, E.; Vergés, J. A.

2018-05-01

Electronic polarizability of finite chains is accurately calculated from the total energy variation of the system produced by small but finite static electric fields applied along the chain direction. Normalized polarizability, that is, polarizability divided by chain length, diverges as the second power of length for metallic systems but approaches a constant value for insulating systems. This behaviour provides a very convenient way to characterize the wave-function malleability of finite systems as it avoids the need of attaching infinite contacts to the chain ends. Hubbard model calculations at half filling show that the method works for a small U  =  1 interaction value that corresponds to a really small spectral gap of 0.005 (hopping t  =  ‑1 is assumed). Once successfully checked, the method has been applied to the long-range hopping model of Gebhard and Ruckenstein showing 1/r hopping decay (Gebhard and Ruckenstein 1992 Phys. Rev. Lett. 68 244; Gebhard et al 1994 Phys. Rev. B 49 10926). Metallicity for U values below the reported metal-insulator transition is obtained but the surprise comes for U values larger than the critical one (when a gap appears in the spectral density of states) because a steady increase of the normalized polarizability with size is obtained. This critical size-scaling behaviour can be understood as corresponding to a molecule which polarizability is unbounded. We have checked that a real transfer of charge from one chain end to the opposite occurs as a response to very small electric fields in spite of the existence of a large gap of the order of U for one-particle excitations. Finally, ab initio quantum chemistry calculations of realistic poly-acetylene chains prove that the occurrence of such critical behaviour in real systems is unlikely.

A real-time monitoring and assessment method for calculation of total amounts of indoor air pollutants emitted in subway stations.

PubMed

Oh, TaeSeok; Kim, MinJeong; Lim, JungJin; Kang, OnYu; Shetty, K Vidya; SankaraRao, B; Yoo, ChangKyoo; Park, Jae Hyung; Kim, Jeong Tai

2012-05-01

Subway systems are considered as main public transportation facility in developed countries. Time spent by people in indoors, such as underground spaces, subway stations, and indoor buildings, has gradually increased in the recent past. Especially, operators or old persons who stay in indoor environments more than 15 hr per day usually influenced a greater extent by indoor air pollutants. Hence, regulations on indoor air pollutants are needed to ensure good health of people. Therefore, in this study, a new cumulative calculation method for the estimation of total amounts of indoor air pollutants emitted inside the subway station is proposed by taking cumulative amounts of indoor air pollutants based on integration concept. Minimum concentration of individual air pollutants which naturally exist in indoor space is referred as base concentration of air pollutants and can be found from the data collected. After subtracting the value of base concentration from data point of each data set of indoor air pollutant, the primary quantity of emitted air pollutant is calculated. After integration is carried out with these values, adding the base concentration to the integration quantity gives the total amount of indoor air pollutant emitted. Moreover the values of new index for cumulative indoor air quality obtained for 1 day are calculated using the values of cumulative air quality index (CAI). Cumulative comprehensive indoor air quality index (CCIAI) is also proposed to compare the values of cumulative concentrations of indoor air pollutants. From the results, it is clear that the cumulative assessment approach of indoor air quality (IAQ) is useful for monitoring the values of total amounts of indoor air pollutants emitted, in case of exposure to indoor air pollutants for a long time. Also, the values of CCIAI are influenced more by the values of concentration of NO2, which is released due to the use of air conditioners and combustion of the fuel. The results obtained in this study confirm that the proposed method can be applied to monitor total amounts of indoor air pollutants emitted, inside apartments and hospitals as well. Nowadays, subway systems are considered as main public transportation facility in developed countries. Time spent by people in indoors, such as underground spaces, subway stations, and indoor buildings, has gradually increased in the recent past. Especially, operators or old persons who stay in the indoor environments more than 15 hr per day usually influenced a greater extent by indoor air pollutants. Hence, regulations on indoor air pollutants are needed to ensure good health of people. Therefore, this paper presents a new methodology for monitoring and assessing total amounts of indoor air pollutants emitted inside underground spaces and subway stations. A new methodology for the calculation of cumulative amounts of indoor air pollutants based on integration concept is proposed. The results suggest that the cumulative assessment approach of IAQ is useful for monitoring the values of total amounts of indoor air pollutants, if indoor air pollutants accumulated for a long time, especially NO2 pollutants. The results obtained here confirm that the proposed method can be applied to monitor total amounts of indoor air pollutants emitted, inside apartments and hospitals as well.

[Isonymy analysis in a sample of parents of cystic fibrosis patients from Antioquia, Colombia].

PubMed

Rodríguez-Acevedo, Astrid; Morales, Olga; Durango, Harold; Pineda-Trujillo, Nicolás

2012-01-01

Cystic fibrosis (CTFR) is one of the most common autosomal recessive disorders in European descendants. Geographic distribution of CFTR gene mutations vary worldwide. The degree of isonimy was evaluated in a sample of parents with children affected by cystic fibrosis. Observed and expected isonimy as well as endogamy components (Fr, Fn, Ft, and the values α and B) were calculated for 35 parents of children diagnosed with cystic fibrosis. These parameters were calculated for both the total population of Antioquia Province and for an eastern subpopulation of Antioquia. The values obtained for Fr, Fn, Ft, α and B were 0.01, 0.007, 0.019, 268 and 0.44, respectively for the total population of Antioquia. For the eastern subpopulation, the values were 0.026, 0.0017, 0.027, 135 and 0.62. The most frequent last-names in the total sample (n=70) were Gómez (6%), Alzate (4%), and González (3.7 %), whilst for the eastern subpopulation (n=32) were Gómez (8%) and Marín (6%). A high percentage of last-names was shared, as is reflected in the isonimy values. Similarly, the presence of a reduced number of last-names in an important percentage of the population is reflected in the Fr values obtained for both analyses, which suggest homogeneity. Thus, it is expected a low number of CFTR mutations in the children from Antioquia with cystic fibrosis.

Equation of state and thermodynamic Grüneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene

NASA Astrophysics Data System (ADS)

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; Wang, Liping

2016-10-01

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2-dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within the resolution of the present diffraction data, our results do not reveal evidence for a pressure-induced structural phase transition near 2 GPa, previously observed in several vibrational spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fit using the third-order Birch-Murnaghan equation of state (EOS) yields K 0  =  12.6  ±  1.4 GPa and K0\\prime   =  11.3  ±  2.1 for the α-phase of FOX-7, which are in good agreement with recently reported values for the deuterated sample, indicating that the effect of hydrogen-deuterium substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is also obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity, (∂α/∂P)T  =  -7.0  ±  2.0  ×  10-5 K-1 GPa-1, and temperature derivative of the bulk modulus, (∂K T/∂T)P  =  -1.1  ×  10-2 GPa K-1. From these EOS parameters, we calculate heat capacity at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function of temperature. At ambient conditions, the calculated γ TH is 1.055, which is in good agreement with the value (1.09) previously obtained from density functional theory (DFT). The obtained C V, however, is 13% larger than that calculated from the first-principles calculations, indicating that the dispersion correction in the DFT calculations may need to be further improved for describing intermolecular interactions of molecular crystals.

Equation of state and thermodynamic Grüneisen parameter of monoclinic 1,1-diamino-2,2-dinitroethylene.

PubMed

Zhang, Jianzhong; Velisavljevic, Nenad; Zhu, Jinlong; Wang, Liping

2016-10-05

In situ synchrotron x-ray diffraction experiments were conducted on 1,1-diamino-2,2-dinitroethylene (FOX-7) at pressures up to 6.8 GPa and temperatures up to 485 K. Within the resolution of the present diffraction data, our results do not reveal evidence for a pressure-induced structural phase transition near 2 GPa, previously observed in several vibrational spectroscopy experiments. Based on unit-cell volume measurements, the least-squares fit using the third-order Birch-Murnaghan equation of state (EOS) yields K 0  =  12.6  ±  1.4 GPa and [Formula: see text]  =  11.3  ±  2.1 for the α-phase of FOX-7, which are in good agreement with recently reported values for the deuterated sample, indicating that the effect of hydrogen-deuterium substitution on the compressibility of FOX-7 is negligibly small. A thermal EOS is also obtained for the α-phase of FOX-7, including pressure dependence of thermal expansivity, (∂α/∂P)T  =  -7.0  ±  2.0  ×  10(-5) K(-1) GPa(-1), and temperature derivative of the bulk modulus, (∂K T/∂T)P  =  -1.1  ×  10(-2) GPa K(-1). From these EOS parameters, we calculate heat capacity at constant volume (C V) and thermodynamic Grüneisen parameter (γ TH) as a function of temperature. At ambient conditions, the calculated γ TH is 1.055, which is in good agreement with the value (1.09) previously obtained from density functional theory (DFT). The obtained C V, however, is 13% larger than that calculated from the first-principles calculations, indicating that the dispersion correction in the DFT calculations may need to be further improved for describing intermolecular interactions of molecular crystals.

Radiative lifetimes of zincblende CdSe/CdS quantum dots

DOE PAGES

Gong, Ke; Martin, James E.; Shea-Rohwer, Lauren E.; ...

2015-01-02

Recent synthetic advances have made available very monodisperse zincblende CdSe/CdS quantum dots having near-unity photoluminescence quantum yields. Because of the absence of nonradiative decay pathways, accurate values of the radiative lifetimes can be obtained from time-resolved PL measurements. Radiative lifetimes can also be obtained from the Einstein relations, using the static absorption spectra and the relative thermal populations in the angular momentum sublevels. We found that one of the inputs into these calculations is the shell thickness, and it is useful to be able to determine shell thickness from spectroscopic measurements. We use an empirically corrected effective mass model tomore » produce a “map” of exciton wavelength as a function of core size and shell thickness. These calculations use an elastic continuum model and the known lattice and elastic constants to include the effect of lattice strain on the band gap energy. The map is in agreement with the known CdSe sizing curve and with the shell thicknesses of zincblende core/shell particles obtained from TEM images. Furthermore, if selenium–sulfur diffusion is included and lattice strain is omitted from the calculation then the resulting map is appropriate for wurtzite CdSe/CdS quantum dots synthesized at high temperatures, and this map is very similar to one previously reported (J. Am. Chem. Soc. 2009, 131, 14299). Radiative lifetimes determined from time-resolved measurements are compared to values obtained from the Einstein relations, and found to be in excellent agreement. For a specific core size (2.64 nm diameter, in the present case), radiative lifetimes are found to decrease with increasing shell thickness. Thus, this is similar to the size dependence of one-component CdSe quantum dots and in contrast to the size dependence in type-II quantum dots.« less

Coarse-Grain Molecular Dynamics Simulations To Investigate the Bulk Viscosity and Critical Micelle Concentration of the Ionic Surfactant Sodium Dodecyl Sulfate (SDS) in Aqueous Solution.

PubMed

Ruiz-Morales, Yosadara; Romero-Martínez, Ascención

2018-04-12

The first critical micelle concentration (CMC) of the ionic surfactant sodium dodecyl sulfate (SDS) in diluted aqueous solution has been determined at room temperature from the investigation of the bulk viscosity, at several concentrations of SDS, by means of coarse-grain molecular dynamics simulations. The coarse-grained model molecules at the mesoscale level are adopted. The bulk viscosity of SDS was calculated at several millimolar concentrations of SDS in water using the MARTINI force field by means of NVT shear Mesocite molecular dynamics. The definition of each bead in the MARTINI force field is established, as well as their radius, volume, and mass. The effect of the size of the simulation box on the obtained CMC has been investigated, as well as the effect of the number of SDS molecules, in the simulations, on the formation of aggregates. The CMC, which was obtained from a graph of the calculated viscosities versus concentration, is in good agreement with the reported experimental data and does not depend on the size of the box used in the simulation. The formation of a spherical micelle-like aggregate is observed, where the dodecyl sulfate tails point inward and the heads point outward the aggregation micelle, in accordance with experimental observations. The advantage of using coarse-grain molecular dynamics is the possibility of treating explicitly charged beads, applying a shear flow for viscosity calculation, and processing much larger spatial and temporal scales than atomistic molecular dynamics can. Furthermore, the CMC of SDS obtained with the coarse-grained model is in much better agreement with the experimental value than the value obtained with atomistic simulations.

Structure, vibrational spectrum, and ring puckering barrier of cyclobutane.

PubMed

Blake, Thomas A; Xantheas, Sotiris S

2006-09-07

We present the results of high level ab initio calculations for the structure, harmonic and anharmonic spectroscopic constants, and ring puckering barrier of cyclobutane (C4H8) in an effort to establish the minimum theoretical requirements needed for their accurate description. We have found that accurate estimates for the barrier between the minimum (D(2d)) and transition state (D(4h)) configurations require both higher levels of electron correlation [MP4, CCSD(T)] and orbital basis sets of quadruple-zeta quality or larger. By performing CCSD(T) calculations with basis sets as large as cc-pV5Z, we were able to obtain, for the first time, a value for the puckering barrier that lies within 10 cm(-1) (or 2%) from experiment, whereas the best previously calculated values were in errors exceeding 40% of experiment. Our best estimate of 498 cm(-1) for the puckering barrier is within 10 cm(-1) of the experimental value proposed originally, but it lies approximately 50 cm(-1) higher than the revisited value, which was obtained more recently using different assumptions regarding the coupling between the various modes. It is therefore suggested that revisiting the analysis of the experimental data might be warranted. Our best computed values (at the CCSD(T)/aug-cc-pVTZ level of theory) for the equilibrium structural parameters of C4H8 are r(C-C) = 1.554 A, r(C-H(alpha)) = 1.093 A, r(C-H(beta)) = 1.091 A, phi(C-C-C) = 88.1 degrees , alpha(H(alpha)-C-H(beta)) = 109.15 degrees , and theta = 29.68 degrees for the puckering angle. We have found that the puckering angle theta is more sensitive to the level of electron correlation than to the size of the basis set for a given method. We furthermore present anharmonic calculations that are based on a second-order perturbative evaluation of rovibrational parameters and their effects on the vibrational spectra and average structure. We have found that the anharmonic calculations predict the experimentally measured fundamental band origins within 1% (< or =30 cm(-1)) for most vibrations. The results of the current study can serve as a guide for future calculations on the substituted four-member ring hydrocarbon compounds. To this end we present a method for estimating the puckering barrier height at higher levels of electron correlation [MP4, CCSD(T)] from the MP2 results that can be used in chemically similar compounds.

Effect of aerated concrete blockwork joints on the heat transfer performance uniformity

NASA Astrophysics Data System (ADS)

Pukhkal, Viktor; Murgul, Vera

2018-03-01

Analysis of data on the effect of joints of the aerated concrete blocks on the heat transfer uniformity of exterior walls was carried out. It was concluded, that the values of the heat transfer performance uniformity factor in the literature sources were obtained for the regular fragment of a wall construction by approximate addition of thermal conductivities. Heat flow patterns for the aerated concrete exterior walls amid different values of the thermal conductivity factors and design ambient air temperature of -26 °C were calculated with the use of "ELCUT" software for modelling of thermal patterns by finite element method. There were defined the values for the heat transfer performance uniformity factor, reduced total thermal resistance and heat-flux density for the exterior walls. The calculated values of the heat transfer performance uniformity factors, as a function of the coefficient of thermal conductivity of aerated concrete blocks, differ from the known data by a more rigorous thermal and physical substantiation.

Time prediction of failure a type of lamps by using general composite hazard rate model

NASA Astrophysics Data System (ADS)

Riaman; Lesmana, E.; Subartini, B.; Supian, S.

2018-03-01

This paper discusses the basic survival model estimates to obtain the average predictive value of lamp failure time. This estimate is for the parametric model, General Composite Hazard Level Model. The random time variable model used is the exponential distribution model, as the basis, which has a constant hazard function. In this case, we discuss an example of survival model estimation for a composite hazard function, using an exponential model as its basis. To estimate this model is done by estimating model parameters, through the construction of survival function and empirical cumulative function. The model obtained, will then be used to predict the average failure time of the model, for the type of lamp. By grouping the data into several intervals and the average value of failure at each interval, then calculate the average failure time of a model based on each interval, the p value obtained from the tes result is 0.3296.

The reliable solution and computation time of variable parameters logistic model

NASA Astrophysics Data System (ADS)

Wang, Pengfei; Pan, Xinnong

2018-05-01

The study investigates the reliable computation time (RCT, termed as T c) by applying a double-precision computation of a variable parameters logistic map (VPLM). Firstly, by using the proposed method, we obtain the reliable solutions for the logistic map. Secondly, we construct 10,000 samples of reliable experiments from a time-dependent non-stationary parameters VPLM and then calculate the mean T c. The results indicate that, for each different initial value, the T cs of the VPLM are generally different. However, the mean T c trends to a constant value when the sample number is large enough. The maximum, minimum, and probable distribution functions of T c are also obtained, which can help us to identify the robustness of applying a nonlinear time series theory to forecasting by using the VPLM output. In addition, the T c of the fixed parameter experiments of the logistic map is obtained, and the results suggest that this T c matches the theoretical formula-predicted value.

FLUID: A numerical interpolation procedure for obtaining thermodynamic and transport properties of fluids

NASA Technical Reports Server (NTRS)

Fessler, T. E.

1977-01-01

A computer program subroutine, FLUID, was developed to calculate thermodynamic and transport properties of pure fluid substances. It provides for determining the thermodynamic state from assigned values for temperature-density, pressure-density, temperature-pressure, pressure-entropy, or pressure-enthalpy. Liquid or two-phase (liquid-gas) conditions are considered as well as the gas phase. A van der Waals model is used to obtain approximate state values; these values are then corrected for real gas effects by model-correction factors obtained from tables based on experimental data. Saturation conditions, specific heat, entropy, and enthalpy data are included in the tables for each gas. Since these tables are external to the FLUID subroutine itself, FLUID can implement any gas for which a set of tables has been generated. (A setup phase is used to establish pointers dynamically to the tables for a specific gas.) Data-table preparation is described. FLUID is available in both SFTRAN and FORTRAN

Dosimetric Consistency of Co-60 Teletherapy Unit- a ten years Study

PubMed Central

Baba, Misba H; Mohib-ul-Haq, M.; Khan, Aijaz A.

2013-01-01

Objective The goal of the Radiation standards and Dosimetry is to ensure that the output of the Teletherapy Unit is within ±2% of the stated one and the output of the treatment dose calculation methods are within ±5%. In the present paper, we studied the dosimetry of Cobalt-60 (Co-60) Teletherapy unit at Sher-I-Kashmir Institute of Medical Sciences (SKIMS) for last 10 years. Radioactivity is the phenomenon of disintegration of unstable nuclides called radionuclides. Among these radionuclides, Cobalt-60, incorporated in Telecobalt Unit, is commonly used in therapeutic treatment of cancer. Cobalt-60 being unstable decays continuously into Ni-60 with half life of 5.27 years thereby resulting in the decrease in its activity, hence dose rate (output). It is, therefore, mandatory to measure the dose rate of the Cobalt-60 source regularly so that the patient receives the same dose every time as prescribed by the radiation oncologist. The under dosage may lead to unsatisfactory treatment of cancer and over dosage may cause radiation hazards. Our study emphasizes the consistency between actual output and output obtained using decay method. Methodology The methodology involved in the present study is the calculations of actual dose rate of Co-60 Teletherapy Unit by two techniques i.e. Source to Surface Distance (SSD) and Source to Axis Distance (SAD), used for the External Beam Radiotherapy, of various cancers, using the standard methods. Thereby, a year wise comparison has been made between average actual dosimetric output (dose rate) and the average expected output values (obtained by using decay method for Co-60.) Results The present study shows that there is a consistency in the average output (dose rate) obtained by the actual dosimetry values and the expected output values obtained using decay method. The values obtained by actual dosimetry are within ±2% of the expected values. Conclusion The results thus obtained in a year wise comparison of average output by actual dosimetry done regularly as a part of Quality Assurance of the Telecobalt Radiotherapy Unit and its deviation from the expected output data is within the permissible limits. Thus our study shows a trend towards uniformity and a better dose delivery. PMID:23559901

Monte Carlo source simulation technique for solution of interference reactions in INAA experiments: a preliminary report

NASA Astrophysics Data System (ADS)

Allaf, M. Athari; Shahriari, M.; Sohrabpour, M.

2004-04-01

A new method using Monte Carlo source simulation of interference reactions in neutron activation analysis experiments has been developed. The neutron spectrum at the sample location has been simulated using the Monte Carlo code MCNP and the contributions of different elements to produce a specified gamma line have been determined. The produced response matrix has been used to measure peak areas and the sample masses of the elements of interest. A number of benchmark experiments have been performed and the calculated results verified against known values. The good agreement obtained between the calculated and known values suggests that this technique may be useful for the elimination of interference reactions in neutron activation analysis.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate--part I: Cu(II)--a case of orthorhombic symmetry.

PubMed

Sambasiva Rao, P; Rajendiran, T M; Venkatesan, R; Madhu, N; Chandrasekhar, A V; Reddy, B J; Reddy, Y P; Ravikumar, R V

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are g(xx) = 2.188, g(yy) = 2.032, g(zz) = 2.373, Axx = 50 G, Ayy = 65.0 G and Azz = 80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

Solid-state NMR spectroscopy and first-principles calculations: a powerful combination of tools for the investigation of polymorphism of indomethacin.

PubMed

Ukmar, Tina; Kaučič, Venčeslav; Mali, Gregor

2011-09-01

Two polymorphs of indomethacin were investigated by 1H MAS and CRAMPS, and 1H-13C CPMAS and HETCOR NMR techniques. The obtained spectra clearly elucidated the structural differences between the polymorphs, especially the different numbers of indomethacin molecules within the crystallographic asymmetric units and the different schemes of hydrogen bonding among the molecules. Known structure of indomethacin gamma was used in first-principles DFT/GIPAW calculations of 1H and 13C isotropic chemical shifts. Two packages, freely available Quantum Espresso and commercially available CASTEP, were employed. They both provided values that excellently agreed with the measured values, and thus allowed unambiguous assignment of 1H and 13C spectral lines.

Neutronic and thermal-hydraulic analysis of fission molybdenum-99 production at Tehran Research Reactor using LEU plate targets.

PubMed

Abedi, Ebrahim; Ebrahimkhani, Marzieh; Davari, Amin; Mirvakili, Seyed Mohammad; Tabasi, Mohsen; Maragheh, Mohammad Ghannadi

2016-12-01

Efficient and safe production of molybdenum-99 ( 99 Mo) radiopharmaceutical at Tehran Research Reactor (TRR) via fission of LEU targets is studied. Neutronic calculations are performed to evaluate produced 99 Mo activity, core neutronic safety parameters and also the power deposition values in target plates during a 7 days irradiation interval. Thermal-hydraulic analysis has been also carried out to obtain thermal behavior of these plates. Using Thermal-hydraulic analysis, it can be concluded that the safety parameters are satisfied in the current study. Consequently, the present neutronic and thermal-hydraulic calculations show efficient 99 Mo production is accessible at significant activity values in TRR current core configuration. Copyright © 2016 Elsevier Ltd. All rights reserved.

Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2016-08-01

Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first-principles density functional theory calculated property values is important for the success of descriptor-based screening. The Bayesian error estimation approach has been built in to several recently developed exchange-correlation functionals, which allows an estimate of the uncertainty associated with properties related to the ground state energy, for example, adsorption energies. Here, we propose a robust and computationally efficient method for quantifying uncertainty in mechanical properties, which depend on the derivatives of the energy. The procedure involves calculating energies around the equilibrium cell volume with different strains and fitting the obtained energies to the corresponding energy-strain relationship. At each strain, we use instead of a single energy, an ensemble of energies, giving us an ensemble of fits and thereby, an ensemble of mechanical properties associated with each fit, whose spread can be used to quantify its uncertainty. The generation of ensemble of energies is only a post-processing step involving a perturbation of parameters of the exchange-correlation functional and solving for the energy non-self-consistently. The proposed method is computationally efficient and provides a more robust uncertainty estimate compared to the approach of self-consistent calculations employing several different exchange-correlation functionals. We demonstrate the method by calculating the uncertainty bounds for several materials belonging to different classes and having different structures using the developed method. We show that the calculated uncertainty bounds the property values obtained using three different GGA functionals: PBE, PBEsol, and RPBE. Finally, we apply the approach to calculate the uncertainty associated with the DFT-calculated elastic properties of solid state Li-ion and Na-ion conductors.

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

NASA Astrophysics Data System (ADS)

Demissie, Taye B.

2017-11-01

The NMR chemical shifts and indirect spin-spin coupling constants of 12 molecules containing 29Si, 73Ge, 119Sn, and 207Pb [X(CCMe)4, Me2X(CCMe)2, and Me3XCCH] are presented. The results are obtained from non-relativistic as well as two- and four-component relativistic density functional theory (DFT) calculations. The scalar and spin-orbit relativistic contributions as well as the total relativistic corrections are determined. The main relativistic effect in these molecules is not due to spin-orbit coupling but rather to the scalar relativistic contraction of the s-shells. The correlation between the calculated and experimental indirect spin-spin coupling constants showed that the four-component relativistic density functional theory (DFT) approach using the Perdew's hybrid scheme exchange-correlation functional (PBE0; using the Perdew-Burke-Ernzerhof exchange and correlation functionals) gives results in good agreement with experimental values. The indirect spin-spin coupling constants calculated using the spin-orbit zeroth order regular approximation together with the hybrid PBE0 functional and the specially designed J-coupling (JCPL) basis sets are in good agreement with the results obtained from the four-component relativistic calculations. For the coupling constants involving the heavy atoms, the relativistic corrections are of the same order of magnitude compared to the non-relativistically calculated results. Based on the comparisons of the calculated results with available experimental values, the best results for all the chemical shifts and non-existing indirect spin-spin coupling constants for all the molecules are reported, hoping that these accurate results will be used to benchmark future DFT calculations. The present study also demonstrates that the four-component relativistic DFT method has reached a level of maturity that makes it a convenient and accurate tool to calculate indirect spin-spin coupling constants of "large" molecular systems involving heavy atoms.

Prediction of Phase Separation of Immiscible Ga-Tl Alloys

NASA Astrophysics Data System (ADS)

Kim, Yunkyum; Kim, Han Gyeol; Kang, Youn-Bae; Kaptay, George; Lee, Joonho

2017-06-01

Phase separation temperature of Ga-Tl liquid alloys was investigated using the constrained drop method. With this method, density and surface tension were investigated together. Despite strong repulsive interactions, molar volume showed ideal mixing behavior, whereas surface tension of the alloy was close to that of pure Tl due to preferential adsorption of Tl. Phase separation temperatures and surface tension values obtained with this method were close to the theoretically calculated values using three different thermodynamic models.

A novel real-time data acquisition using an Excel spreadsheet in pendulum experiment tool with light-based timer

NASA Astrophysics Data System (ADS)

Adhitama, Egy; Fauzi, Ahmad

2018-05-01

In this study, a pendulum experimental tool with a light-based timer has been developed to measure the period of a simple pendulum. The obtained data was automatically recorded in an Excel spreadsheet. The intensity of monochromatic light, sensed by a 3DU5C phototransistor, dynamically changes as the pendulum swings. The changed intensity varies the resistance value and was processed by the microcontroller, ATMega328, to obtain a signal period as a function of time and brightness when the pendulum crosses the light. Through the experiment, using calculated average periods, the gravitational acceleration value has been accurately and precisely determined.

Microanalytical study of discontinuous precipitation and dissolution in Ni-4 at. % Sn: Local and global characterization of the reactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zieba, P.; Gust, W.

1999-07-09

The morphology and kinetics of the discontinuous precipitation (DP) and discontinuous dissolution (DD) reactions have been studied in a Ni-4 at.% Sn alloy. High spatial resolution energy-dispersive X-ray microanalysis has been used to determine the Sn concentration profiles left behind the moving reaction front for the individual cells of the Sn-depleted [alpha] lamellae and Ni[sub 3]Sn compound. These data, combined with the local values of the reaction front velocity and the thickness of the [alpha]lamellae, have been used to evaluate the local s[delta]D[sub b] values (D[sub b] is the grain-boundary chemical diffusion coefficient, [delta] is the grain-boundary thickness and smore » is the segregation factor). The obtained results have been compared with those calculated by the global approach to the DP and DD reactions, which is relevant for the whole population of the cells. It has been shown that the application of the local characterization of the DP and DD reactions removes essentially the differences between the s[delta]D[sub b] values calculated by the Petermann-Hornbogen equation and the equations of Cahn and Zieba-Pawlowski. Moreover, both sets of data do not show any substantial differences from the s[delta]D[sub b] values obtained from measurements of the tracer diffusion of tin along stationary grain boundaries in nickel.« less

Determination of the molecular complexation constant between alprostadil and alpha-cyclodextrin by conductometry: implications for a freeze-dried formulation.

PubMed

Sheehy, Philip M; Ramstad, Tore

2005-10-04

The binding constant between alprostadil (PGE1) and alpha-cyclodextrin (alpha-CD) was determined at four temperatures using conductance measurements. Alpha-cyclodextrin is an excipient material in Caverject dual chamber syringe (DCS) that was added to enhance stability. The binding constant was used to calculate the amount of PGE1 free upon reconstitution and injection, since only the free drug is clinically active. The conductivity measurement is based on a decrease in specific conductance as alprostadil is titrated with alpha-CD. The change in conductivity was plotted versus free ligand concentration (alpha-CD) to generate a binding curve. As the value of the binding constant proved to be dependent on substrate concentration, it is really a pseudo binding constant. A value of 742+/-60 M(-1) was obtained for a 0.5 mM solution of alprostadil at 27 degrees C and a value of 550+/-52 M(-1) at 37 degrees C. These results compare favorably to values previously obtained by NMR and capillary electrophoresis. Calculation of the fraction PGE1 free upon reconstitution and injection show it to approach the desired outcome of one. Hence, the amount of drug delivered by Caverject DCS is nominally equivalent to that delivered by Caverject S. Po., a predecessor product that contains no alpha-cyclodextrin.

Experimental (13C NMR, 1H NMR, FT-IR, single-crystal X-ray diffraction) and DFT studies on 3,4-bis(isoproylamino)cyclobut-3-ene-1,2-dione.

PubMed

Süleymanoğlu, Nevin; Ustabaş, Reşat; Alpaslan, Yelda Bingöl; Eyduran, Fatih; Ozyürek, Cengiz; Iskeleli, Nazan Ocak

2011-12-01

In this work, 3,4-bis(isoproylamino)cyclobut-3-ene-1,2-dione C(10)H(16)N(2)O(2) (I), was synthesized and characterized by (13)C NMR, (1)H NMR, FT-IR, UV-vis spectroscopy and single-crystal X-ray diffraction. DFT method with 6-31G(d,p) basis set has been used to calculate the optimized geometrical parameters, atomic charges, vibrational frequencies and chemical shift values. The calculated vibrational frequencies and chemical shift values are compared with experimental FT-IR and NMR spectra. The results of the calculation shows good agreement between experimental and calculated values of the compound I. The existence of N-H⋯O type intermolecular ve C-H⋯O type intramolecular hydrogen bonds can be deduced from differences between experimental and calculated results of FT-IR and NMR. In addition, the molecular electrostatic potential map and frontier molecular orbitals and electronic absorption spectra were performed at B3LYP/6-31G(d,p) level of theory. HOMO-LUMO electronic transition of 4.90 eV are derived from the contribution of the bands π→π* and n→π* The spectral results obtained from FT-IR, NMR and X-ray of I revealed that the compound I is in predominantly enamine tautomeric form, which was supported by DFT calculations. Copyright © 2011 Elsevier B.V. All rights reserved.

A note on the sphere free energy of p-form gauge theory and Hodge duality

NASA Astrophysics Data System (ADS)

Raj, Himanshu

2017-12-01

We consider a free p-form gauge theory on a d-dimensional sphere of radius R and calculate its free energy. We perform the calculation for generic values of p and obtain the free energy as a function of d, p and R. The result contains a \\renewcommand{\\r}ρ \\renewcommand{\\l}λ log R term with a coefficient proportional to \\renewcommand{\\r}ρ \\renewcommand{\\l}λ (2p+2-d) , which is consistent with lack of conformal invariance for p form theories in dimensions other than 2p+2 . We also compare the result for p-form and (d-p-2) -form theory which are classically Hodge dual to each other in d dimensions and find that they agree for odd values of d. Also, for even d, we find that the results disagree by an amount that is consistent with the reported values in the literature.

The Revised OB-1 Method for Metal-Water Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Westfall, Robert Michael; Wright, Richard Q

The OB-1 method for the calculation of the minimum critical mass (mcm) of fissile actinides in metal/water systems was described in a 2008 Nuclear Science and Engineering (NS&E) article. The purpose of the present work is to update and expand the application of this method with current nuclear data, including data uncertainties. The mcm and the hypothetical fissile metal density ({rho}{sub F}) in grams of metal/liter are obtained by a fit to values predicted with transport calculations. The input parameters required are thermal values for fission and absorption cross sections and nubar. A factor of ({radical}{pi})/2 is used to convertmore » to Maxwellian averaged values. The uncertainties for the fission and capture cross sections and the estimated nubar uncertainties are used to determine the uncertainties in the mcm, either in percent or grams.« less

Positive ions of the first- and second-row transition metal hydrides

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

1987-01-01

Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.

PHYSICAL EFFECTS OCCURRING DURING GENERATION AND AMPLIFICATION OF LASER RADIATION: Ultimate values of the gain of solid-state rod amplifiers operating under inversion storage conditions

NASA Astrophysics Data System (ADS)

Bayanov, V. I.; Vinokurov, G. N.; Zhulin, V. I.; Yashin, V. E.

1989-02-01

A numerical calculation is reported of an inversion conservation coefficient of cylindrical rod solid-state amplifiers with the active element diameter from 1.5 to 15 cm operated under continuous pumping conditions. It is shown that the ultimate gain, limited only by superluminescence, exceeds considerably the value usually obtained in experiments. Various methods of eliminating parasitic effects, which limit the gain of real amplifiers, are considered. The degree of influence of these effects on the inversion conservation coefficient is discussed. The results are given of an experimental determination of the gain close to the ultimate value (0.18 cm- 1 for an active element 3 cm in diameter). Calculations are reported of the angular distributions of superluminescence and parasitic modes demonstrating that the latter can be suppressed by spatial filtering.