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

The comparison of fossil carbon fraction and greenhouse gas emissions through an analysis of exhaust gases from urban solid waste incineration facilities.

PubMed

Kim, Seungjin; Kang, Seongmin; Lee, Jeongwoo; Lee, Seehyung; Kim, Ki-Hyun; Jeon, Eui-Chan

2016-10-01

In this study, in order to understand accurate calculation of greenhouse gas emissions of urban solid waste incineration facilities, which are major waste incineration facilities, and problems likely to occur at this time, emissions were calculated by classifying calculation methods into 3 types. For the comparison of calculation methods, the waste characteristics ratio, dry substance content by waste characteristics, carbon content in dry substance, and (12)C content were analyzed; and in particular, CO2 concentration in incineration gases and (12)C content were analyzed together. In this study, 3 types of calculation methods were made through the assay value, and by using each calculation method, emissions of urban solid waste incineration facilities were calculated then compared. As a result of comparison, with Calculation Method A, which used the default value as presented in the IPCC guidelines, greenhouse gas emissions were calculated for the urban solid waste incineration facilities A and B at 244.43 ton CO2/day and 322.09 ton CO2/day, respectively. Hence, it showed a lot of difference from Calculation Methods B and C, which used the assay value of this study. It is determined that this was because the default value as presented in IPCC, as the world average value, could not reflect the characteristics of urban solid waste incineration facilities. Calculation Method B indicated 163.31 ton CO2/day and 230.34 ton CO2/day respectively for the urban solid waste incineration facilities A and B; also, Calculation Method C indicated 151.79 ton CO2/day and 218.99 ton CO2/day, respectively. This study intends to compare greenhouse gas emissions calculated using (12)C content default value provided by the IPCC (Intergovernmental Panel on Climate Change) with greenhouse gas emissions calculated using (12)C content and waste assay value that can reflect the characteristics of the target urban solid waste incineration facilities. Also, the concentration and (12)C content were calculated by directly collecting incineration gases of the target urban solid waste incineration facilities, and greenhouse gas emissions of the target urban solid waste incineration facilities through this survey were compared with greenhouse gas emissions, which used the previously calculated assay value of solid waste.

Characterization of protein folding by a Φ-value calculation with a statistical-mechanical model.

PubMed

Wako, Hiroshi; Abe, Haruo

2016-01-01

The Φ-value analysis approach provides information about transition-state structures along the folding pathway of a protein by measuring the effects of an amino acid mutation on folding kinetics. Here we compared the theoretically calculated Φ values of 27 proteins with their experimentally observed Φ values; the theoretical values were calculated using a simple statistical-mechanical model of protein folding. The theoretically calculated Φ values reflected the corresponding experimentally observed Φ values with reasonable accuracy for many of the proteins, but not for all. The correlation between the theoretically calculated and experimentally observed Φ values strongly depends on whether the protein-folding mechanism assumed in the model holds true in real proteins. In other words, the correlation coefficient can be expected to illuminate the folding mechanisms of proteins, providing the answer to the question of which model more accurately describes protein folding: the framework model or the nucleation-condensation model. In addition, we tried to characterize protein folding with respect to various properties of each protein apart from the size and fold class, such as the free-energy profile, contact-order profile, and sensitivity to the parameters used in the Φ-value calculation. The results showed that any one of these properties alone was not enough to explain protein folding, although each one played a significant role in it. We have confirmed the importance of characterizing protein folding from various perspectives. Our findings have also highlighted that protein folding is highly variable and unique across different proteins, and this should be considered while pursuing a unified theory of protein folding.

Characterization of protein folding by a Φ-value calculation with a statistical-mechanical model

PubMed Central

Wako, Hiroshi; Abe, Haruo

2016-01-01

The Φ-value analysis approach provides information about transition-state structures along the folding pathway of a protein by measuring the effects of an amino acid mutation on folding kinetics. Here we compared the theoretically calculated Φ values of 27 proteins with their experimentally observed Φ values; the theoretical values were calculated using a simple statistical-mechanical model of protein folding. The theoretically calculated Φ values reflected the corresponding experimentally observed Φ values with reasonable accuracy for many of the proteins, but not for all. The correlation between the theoretically calculated and experimentally observed Φ values strongly depends on whether the protein-folding mechanism assumed in the model holds true in real proteins. In other words, the correlation coefficient can be expected to illuminate the folding mechanisms of proteins, providing the answer to the question of which model more accurately describes protein folding: the framework model or the nucleation-condensation model. In addition, we tried to characterize protein folding with respect to various properties of each protein apart from the size and fold class, such as the free-energy profile, contact-order profile, and sensitivity to the parameters used in the Φ-value calculation. The results showed that any one of these properties alone was not enough to explain protein folding, although each one played a significant role in it. We have confirmed the importance of characterizing protein folding from various perspectives. Our findings have also highlighted that protein folding is highly variable and unique across different proteins, and this should be considered while pursuing a unified theory of protein folding. PMID:28409079

A new edge detection algorithm based on Canny idea

NASA Astrophysics Data System (ADS)

Feng, Yingke; Zhang, Jinmin; Wang, Siming

2017-10-01

The traditional Canny algorithm has poor self-adaptability threshold, and it is more sensitive to noise. In order to overcome these drawbacks, this paper proposed a new edge detection method based on Canny algorithm. Firstly, the media filtering and filtering based on the method of Euclidean distance are adopted to process it; secondly using the Frei-chen algorithm to calculate gradient amplitude; finally, using the Otsu algorithm to calculate partial gradient amplitude operation to get images of thresholds value, then find the average of all thresholds that had been calculated, half of the average is high threshold value, and the half of the high threshold value is low threshold value. Experiment results show that this new method can effectively suppress noise disturbance, keep the edge information, and also improve the edge detection accuracy.

Calculating p-values and their significances with the Energy Test for large datasets

NASA Astrophysics Data System (ADS)

Barter, W.; Burr, C.; Parkes, C.

2018-04-01

The energy test method is a multi-dimensional test of whether two samples are consistent with arising from the same underlying population, through the calculation of a single test statistic (called the T-value). The method has recently been used in particle physics to search for samples that differ due to CP violation. The generalised extreme value function has previously been used to describe the distribution of T-values under the null hypothesis that the two samples are drawn from the same underlying population. We show that, in a simple test case, the distribution is not sufficiently well described by the generalised extreme value function. We present a new method, where the distribution of T-values under the null hypothesis when comparing two large samples can be found by scaling the distribution found when comparing small samples drawn from the same population. This method can then be used to quickly calculate the p-values associated with the results of the test.

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).

Interpretation of nitric oxide profile observed in January 1992 over Kiruna

NASA Astrophysics Data System (ADS)

Kondo, Y.; Kawa, S. R.; Lary, D.; Sugita, T.; Douglass, Anne R.; Lutman, E.; Koike, M.; Deshler, T.

1996-05-01

NO mixing ratios measured from Kiruna (68°N, 20°E), Sweden, on January 22, 1992, revealed values much smaller than those observed at midlatitude near equinox and had a sharper vertical gradient around 25 km. Location of the measurements was close to the terminator and near the edge of the polar vortex, which is highly distorted from concentric flow by strong planetary wave activities. These conditions necessitate accurate calculation, properly taking into account the transport and photochemical processes, in order to quantitatively explain the observed NO profile. A three-dimensional chemistry and transport model (CTM) and a trajectory model (TM) were used to interpret the profile observations within their larger spatial, temporal, and chemical context. The NOy profile calculated by the CTM is in good agreement with that observed on January 31, 1992. In addition, model NOy profiles show small variabilities depending on latitudes, and they change little between January 22 and 31. The TM uses the observed NOy values. The NO values calculated by the CTM and TM agree with observations up to 27 km. Between 20 and 27 km the NO values calculated by the trajectory model including only gas phase chemistry are much larger than those including heterogeneous chemistry, indicating that NO mixing ratios were reduced significantly by heterogeneous chemistry on sulfuric acid aerosols. Very little sunlight to generate NOx from HNO3 was available, also causing the very low NO values. The good agreement between the observed and modeled NO profiles indicates that models can reproduce the photochemical and transport processes in the region where NO values have a sharp horizontal gradient. Moreover, CTM and TM model results show that even when the NOy gradients are weak, the model NO depends upon accurate calculation of the transport and insolation for several days.

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

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.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Music, pandas, and muggers: on the affective psychology of value.

PubMed

Hsee, Christopher K; Rottenstreich, Yuval

2004-03-01

This research investigated the relationship between the magnitude or scope of a stimulus and its subjective value by contrasting 2 psychological processes that may be used to construct preferences: valuation by feeling and valuation by calculation. The results show that when people rely on feeling, they are sensitive to the presence or absence of a stimulus (i.e., the difference between 0 and some scope) but are largely insensitive to further variations of scope. In contrast, when people rely on calculation, they reveal relatively more constant sensitivity to scope. Thus, value is nearly a step function of scope when feeling predominates and is closer to a linear function when calculation predominates. These findings may allow for a novel interpretation of why most real-world value functions are concave and how the processes responsible for nonlinearity of value may also contribute to nonlinear probability weighting. ((c) 2004 APA, all rights reserved)

Correct fair market value calculation needed to avoid regulatory challenges.

PubMed

Dietrich, M O

1997-09-01

In valuing a physician practice for acquisition, it is important for buyers and sellers to distinguish between fair market value and strategic value. Although many buyers would willingly pay for the strategic value of a practice, tax-exempt buyers are required by law to consider only the fair market value in setting a bid price. Valuators must adjust group earnings to exclude items that do not apply to any willing seller and include items that do apply to any willing seller to arrive at the fair market value of the practice. In addition, the weighted average cost of capital (WACC), which becomes the discount rate in the valuation model, is critical to the measure of value of the practice. Small medical practices are assumed to have few hard assets and little long-term debt, and the WACC is calculated on the basis of those assumptions. When a small practice has considerable debt, however, this calculated WACC may be inappropriate for valuing the practice. In every case, evidence that shows that a transaction has been negotiated "at arm's length" should stave off any regulatory challenge.

Evolution of collectivity in the N =100 isotones near 170Yb

NASA Astrophysics Data System (ADS)

Karayonchev, V.; Régis, J.-M.; Jolie, J.; Blazhev, A.; Altenkirch, R.; Ansari, S.; Dannhoff, M.; Diel, F.; Esmaylzadeh, A.; Fransen, C.; Gerst, R.-B.; Moschner, K.; Müller-Gatermann, C.; Saed-Samii, N.; Stegemann, S.; Warr, N.; Zell, K. O.

2017-03-01

An experiment using the electronic γ -γ fast-timing technique was performed to measure lifetimes of the yrast states in 170Yb. The lifetime of the yrast 2+ state was determined using the slope method. The value of τ =2.33 (3 ) ns is in good agreement with the lifetimes measured using other techniques. The lifetimes of the first 4+ and 6+ states are determined using the generalized centroid difference method. The derived B (E 2 ) values are compared to calculations done using the confined beta soft model and show good agreement with the experimental values. These calculations were extended to the isotonic chain N =100 around 170Yb and show a good quantitative description of the collectivity observed along it.

FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

NASA Astrophysics Data System (ADS)

Tanak, Hasan; Marchewka, Mariusz K.

2013-02-01

The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

Moisture content calculations for 1000-hour timelag fuels

Treesearch

Michael A. Fosberg; Richard C. Rothermel; Patricia L. Andrews

1981-01-01

Techniques to calculate 1000-hour timelag fuel moistures were developed from theory of water movement in wood. The 1000-hour timelag fuel moisture is computed from mean daily temperatures and humidities and precipitation duration. Comparison of calculated and observed fuel moistures showed good agreement. Techniques to determine the seasonal starting value of the 1000-...

Pressure effects on band structures in dense lithium

NASA Astrophysics Data System (ADS)

Goto, Naoyuki; Nagara, Hitose

2012-07-01

We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

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.

Theoretical estimation of 13C-D clumped isotope effects in methyl of several organic compound

NASA Astrophysics Data System (ADS)

LIU, Q.; Yin, X.; Liu, Y.

2015-12-01

Recent developments in mass spectrometry and tunable infrared laser direct absorption spectroscopy make it possible to measure 13C-D clumped isotope effects of methane. These techniques can be further applied to determine 13C-D clumped isotope effects of methyl fragments, therefore need accurate equilirbium Δi values to calibrate experimental measurements. In this study, we calculate temperature depandences of 13C-D clumped isotope signatures in methyl of several organic compounds including ethane, propane, acetic acid, etc. Our calculation are performed at CCSD/6-311+G(3df,3pd) by using Gaussian 03 program with no scale treament. Our results show that the Δi values of 13C-D clumping in methyl fragments of different organic compounds yield similar signals (~5.5‰ at 25˚C, slightly lower than Δi value of 13C-D clumping in methane). For testing the calculated accuracy, theoretical treaments beyond the harmonic level by including several higher-order corrections to the Bigeleisen-Mayer equation are used. Contributions from higher-order corrections (e.g., AnZPE, AnEXC, VrZPE, VrEXC, QmCorr and CenDist) are estimated to repire the ignorings of the Bigeleisen-Mayer equation (the anharmonic effects of vibration, vibration-rotation coupling, quantum mechanics and centrifugal distortion for rotation, etc.) for the calculation of partition function ratios. The results show that the higher-order corrections contribute ~0.05‰ at 25˚C, which is similar to the contribution for calculating 13C-D clumped isotope signature of methane. By comparing our calculated frequencies to the measured ones, the uncertainty of our calculation of Δi values 13C-D clumping in methyl fragments is considered to be within ~0.05‰ at room temperature.

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.

Diffusion coefficients of Mg isotopes in MgSiO3 and Mg2SiO4 melts calculated by first-principles molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Liu, Xiaohui; Qi, Yuhan; Zheng, Daye; Zhou, Chen; He, Lixin; Huang, Fang

2018-02-01

The mass dependence of diffusion coefficient (D) can be described in the form of Di/Dj = (mj/mi)β, where m denotes masses of isotope i and j, and β is an empirical parameter as used to quantify the diffusive transport of isotopes. Recent advances in computation techniques allow theoretically calculation of β values. Here, we apply first-principles Born-Oppenheimer molecular dynamics (MD) and pseudo-isotope method (taking mj/mi = 1/24, 6/24, 48/24, 120/24) to estimate β for MgSiO3 and Mg2SiO4 melts. Our calculation shows that β values for Mg calculated with 24Mg and different pseudo Mg isotopes are identical, indicating the reliability of the pseudo-isotope method. For MgSiO3 melt, β is 0.272 ± 0.005 at 4000 K and 0 GPa, higher than the value calculated using classical MD simulations (0.135). For Mg2SiO4 melt, β is 0.184 ± 0.006 at 2300 K, 0.245 ± 0.007 at 3000 K, and 0.257 ± 0.012 at 4000 K. Notably, β values of MgSiO3 and Mg2SiO4 melts are significantly higher than the value in basalt-rhyolite melts determined by chemical diffusion experiments (0.05). Our results suggest that β values are not sensitive to the temperature if it is well above the liquidus, but can be significantly smaller when the temperature is close to the liquidus. The small difference of β between silicate liquids with simple compositions of MgSiO3 and Mg2SiO4 suggests that the β value may depend on the chemical composition of the melts. This study shows that first-principles MD provide a promising tool to estimate β of silicate melts.

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography.

PubMed

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography.

Monte Carlo derivation of filtered tungsten anode X-ray spectra for dose computation in digital mammography*

PubMed Central

Paixão, Lucas; Oliveira, Bruno Beraldo; Viloria, Carolina; de Oliveira, Marcio Alves; Teixeira, Maria Helena Araújo; Nogueira, Maria do Socorro

2015-01-01

Objective Derive filtered tungsten X-ray spectra used in digital mammography systems by means of Monte Carlo simulations. Materials and Methods Filtered spectra for rhodium filter were obtained for tube potentials between 26 and 32 kV. The half-value layer (HVL) of simulated filtered spectra were compared with those obtained experimentally with a solid state detector Unfors model 8202031-H Xi R/F & MAM Detector Platinum and 8201023-C Xi Base unit Platinum Plus w mAs in a Hologic Selenia Dimensions system using a direct radiography mode. Results Calculated HVL values showed good agreement as compared with those obtained experimentally. The greatest relative difference between the Monte Carlo calculated HVL values and experimental HVL values was 4%. Conclusion The results show that the filtered tungsten anode X-ray spectra and the EGSnrc Monte Carlo code can be used for mean glandular dose determination in mammography. PMID:26811553

Calculated quantum yield of photosynthesis of phytoplankton in the Marine Light-Mixed Layers (59 deg N, 21 deg W)

NASA Technical Reports Server (NTRS)

Carder, K. L.; Lee, Z. P.; Marra, John; Steward, R. G.; Perry, M. J.

1995-01-01

The quantum yield of photosynthesis (mol C/mol photons) was calculated at six depths for the waters of the Marine Light-Mixed Layer (MLML) cruise of May 1991. As there were photosynthetically available radiation (PAR) but no spectral irradiance measurements for the primary production incubations, three ways are presented here for the calculation of the absorbed photons (AP) by phytoplankton for the purpose of calculating phi. The first is based on a simple, nonspectral model; the second is based on a nonlinear regression using measured PAR values with depth; and the third is derived through remote sensing measurements. We show that the results of phi calculated using the nonlinear regreesion method and those using remote sensing are in good agreement with each other, and are consistent with the reported values of other studies. In deep waters, however, the simple nonspectral model may cause quantum yield values much higher than theoretically possible.

Calculation of the vibration-rotational transition intensities of water molecules trapped in an argon matrix: stretching O-H vibrations spectral region

NASA Astrophysics Data System (ADS)

Pitsevich, George; Shalamberidze, Elena; Malevich, Alex; Sablinskas, Valdas; Balevicius, Vytautas; Pettersson, Lars G. M.

2017-10-01

The frequencies and intensities of vibration-rotational transitions of water molecules in an argon matrix were calculated for temperatures of 6 and 30 K. The rigid asymmetric top approximation was used with available literature values of the effective rotational constants in the ground and excited vibrational states. The calculations were carried out by taking into account the existence of a non-equilibrium population distribution between the rotational levels of ortho- and para-water isomers. It was assumed that the temperature relaxation of the population of rotational levels is independent of the ortho- and para-isomers. Comparison of the results of the theoretical calculations with experimental literature data shows good agreement for the majority of the rotational structure lines for symmetric and antisymmetric stretching vibrations both in the frequency values and in the values of the relative intensities.

Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Pitt, Priscilla Olliveira; Pinheiro, Maria Lucia B.; Oliveira, Kelson M. T.; Salomé, Kahlil Schwanka; Barison, Andersson; Costa, Emmanoel Vilaça

2017-03-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of liriodenine is presented using B3LYP function with 6-311G (2d, p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing similar values. In addition, natural bond orbitals (NBOs), HOMO-LUMO energy gap, mapped molecular Electrostatic Potential (MEP) surface calculation, first and second order hyperpolarizabilities were also performed with the same calculation level. Theoretical UV spectrum agreed well with the measured experimental data, with transitions assigned. The molecular electrostatic potential map shows opposite potentials regions that forms hydrogen bonds that stabilize the dimeric form, which were confirmed by the close values related to the C dbnd O bond stretching between the dimeric form and the experimental IR spectra (1654 cm- 1 for the experimental, 1700 cm- 1 for the dimer form). Calculated HOMO/LUMO gaps shows the excitation energy for Liriodenine, justifying its stability and kinetics reaction. Molecular docking studies with Candida albicans dihydrofolate reductase (DHFR) and Candida albicans secreted aspartic protease (SAP) showed binding free energies values of - 8.5 and - 8.3 kcal/mol, suggesting good affinity between the liriodenine and the target macromolecules.

Estimation of the refractive index of rigid contact lenses on the basis of back vertex power measurements.

PubMed

Pearson, Richard

2011-03-01

To assess the possibility of estimating the refractive index of rigid contact lenses on the basis of measurements of their back vertex power (BVP) in air and when immersed in liquid. First, a spreadsheet model was used to quantify the magnitude of errors arising from simulated inaccuracies in the variables required to calculate refractive index. Then, refractive index was calculated from in-air and in-liquid measurements of BVP of 21 lenses that had been made in three negative BVPs from materials with seven different nominal refractive index values. The power measurements were made by two operators on two occasions. Intraobserver reliability showed a mean difference of 0.0033±0.0061 (t = 0.544, P = 0.59), interobserver reliability showed a mean difference of 0.0043±0.0061 (t = 0.707, P = 0.48), and the mean difference between the nominal and calculated refractive index values was -0.0010±0.0111 (t = -0.093, P = 0.93). The spreadsheet prediction that low-powered lenses might be subject to greater errors in the calculated values of refractive index was substantiated by the experimental results. This method shows good intra and interobserver reliabilities and can be used easily in a clinical setting to provide an estimate of the refractive index of rigid contact lenses having a BVP of 3 D or more.

Method for computing energy release rate using the elastic work factor approach

NASA Astrophysics Data System (ADS)

Rhee, K. Y.; Ernst, H. A.

1992-01-01

The elastic work factor eta(el) concept was applied to composite structures for the calculation of total energy release rate by using a single specimen. Cracked lap shear specimens with four different unidirectional fiber orientation were used to examine the dependence of eta(el) on the material properties. Also, three different thickness ratios (lap/strap) were used to determine how geometric conditions affect eta(el). The eta(el) values were calculated in two different ways: compliance method and crack closure method. The results show that the two methods produce comparable eta(el) values and, while eta(el) is affected significantly by geometric conditions, it is reasonably independent of material properties for the given geometry. The results also showed that the elastic work factor can be used to calculate total energy release rate using a single specimen.

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).

EFFECT OF NONZERO θ13 ON THE MEASUREMENT OF θ23

NASA Astrophysics Data System (ADS)

Raut, Sushant K.

2013-06-01

The moderately large measured value of θ13 signals a departure from the approximate two-flavor oscillation framework. As a consequence, the relation between the value of θ23 in nature, and the mixing angle measured in νμ disappearance experiments is nontrivial. In this paper, we calculate this relation analytically. We also derive the correct conversion between degenerate values of θ23 in the two octants. Through simulations of a νμ disappearance experiment, we show that there are observable consequences of not using the correct relation in calculating oscillation probabilities. These include a wrong best-fit value for θ23, and spurious sensitivity to the octant of θ23.

Calculating Measurement Uncertainty of the “Conventional Value of the Result of Weighing in Air”

DOE PAGES

Flicker, Celia J.; Tran, Hy D.

2016-04-02

The conventional value of the result of weighing in air is frequently used in commercial calibrations of balances. The guidance in OIML D-028 for reporting uncertainty of the conventional value is too terse. When calibrating mass standards at low measurement uncertainties, it is necessary to perform a buoyancy correction before reporting the result. When calculating the conventional result after calibrating true mass, the uncertainty due to calculating the conventional result is correlated with the buoyancy correction. We show through Monte Carlo simulations that the measurement uncertainty of the conventional result is less than the measurement uncertainty when reporting true mass.more » The Monte Carlo simulation tool is available in the online version of this article.« less

EPE fundamentals and impact of EUV: Will traditional design-rule calculations work in the era of EUV?

NASA Astrophysics Data System (ADS)

Gabor, Allen H.; Brendler, Andrew C.; Brunner, Timothy A.; Chen, Xuemei; Culp, James A.; Levinson, Harry J.

2018-03-01

The relationship between edge placement error, semiconductor design-rule determination and predicted yield in the era of EUV lithography is examined. This paper starts with the basics of edge placement error and then builds up to design-rule calculations. We show that edge placement error (EPE) definitions can be used as the building blocks for design-rule equations but that in the last several years the term "EPE" has been used in the literature to refer to many patterning errors that are not EPE. We then explore the concept of "Good Fields"1 and use it predict the n-sigma value needed for design-rule determination. Specifically, fundamental yield calculations based on the failure opportunities per chip are used to determine at what n-sigma "value" design-rules need to be tested to ensure high yield. The "value" can be a space between two features, an intersect area between two features, a minimum area of a feature, etc. It is shown that across chip variation of design-rule important values needs to be tested at sigma values between seven and eight which is much higher than the four-sigma values traditionally used for design-rule determination. After recommending new statistics be used for design-rule calculations the paper examines the impact of EUV lithography on sources of variation important for design-rule calculations. We show that stochastics can be treated as an effective dose variation that is fully sampled across every chip. Combining the increased within chip variation from EUV with the understanding that across chip variation of design-rule important values needs to not cause a yield loss at significantly higher sigma values than have traditionally been looked at, the conclusion is reached that across-wafer, wafer-to-wafer and lot-to-lot variation will have to overscale for any technology introducing EUV lithography where stochastic noise is a significant fraction of the effective dose variation. We will emphasize stochastic effects on edge placement error distributions and appropriate design-rule setting. While CD distributions with long tails coming from stochastic effects do bring increased risk of failure (especially on chips that may have over a billion failure opportunities per layer) there are other sources of variation that have sharp cutoffs, i.e. have no tails. We will review these sources and show how distributions with different skew and kurtosis values combine.

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.

Optimal Parameters to Determine the Apparent Diffusion Coefficient in Diffusion Weighted Imaging via Simulation

NASA Astrophysics Data System (ADS)

Perera, Dimuthu

Diffusion weighted (DW) Imaging is a non-invasive MR technique that provides information about the tissue microstructure using the diffusion of water molecules. The diffusion is generally characterized by the apparent diffusion coefficient (ADC) parametric map. The purpose of this study is to investigate in silico how the calculation of ADC is affected by image SNR, b-values, and the true tissue ADC. Also, to provide optimal parameter combination depending on the percentage accuracy and precision for prostate peripheral region cancer application. Moreover, to suggest parameter choices for any type of tissue, while providing the expected accuracy and precision. In this research DW images were generated assuming a mono-exponential signal model at two different b-values and for known true ADC values. Rician noise of different levels was added to the DWI images to adjust the image SNR. Using the two DWI images, ADC was calculated using a mono-exponential model for each set of b-values, SNR, and true ADC. 40,000 ADC data were collected for each parameter setting to determine the mean and the standard-deviation of the calculated ADC, as well as the percentage accuracy and precision with respect to the true ADC. The accuracy was calculated using the difference between known and calculated ADC. The precision was calculated using the standard-deviation of calculated ADC. The optimal parameters for a specific study was determined when both the percentage accuracy and precision were minimized. In our study, we simulated two true ADCs (ADC 0.00102 for tumor and 0.00180 mm2/s for normal prostate peripheral region tissue). Image SNR was varied from 2 to 100 and b-values were varied from 0 to 2000s/mm2. The results show that the percentage accuracy and percentage precision were minimized with image SNR. To increase SNR, 10 signal-averagings (NEX) were used considering the limitation in total scan time. The optimal NEX combination for tumor and normal tissue for prostate peripheral region was 1: 9. Also, the minimum percentage accuracy and percentage precision were obtained when low b-value is 0 and high b-value is 800 mm2/s for normal tissue and 1400 mm2/s for tumor tissue. Results also showed that for tissues with 1 x 10-3 < ADC < 2.1 x 10-3 mm 2/s the parameter combination at SNR = 20, b-value pair 0, 800 mm 2/s with NEX = 1:9 can calculate ADC with a percentage accuracy of less than 2% and percentage precision of 6-8%. Also, for tissues with 0.6 x 10-3 < ADC < 1.25 x 10-3 mm2 /s the parameter combination at SNR = 20, b-value pair 0, 1400 mm 2/s with NEX =1:9 can calculate ADC with a percentage accuracy of less than 2% and percentage precision of 6-8%.

Density functional calculations of the Mössbauer parameters in hexagonal ferrite SrFe12O19

NASA Astrophysics Data System (ADS)

Ikeno, Hidekazu

2018-03-01

Mössbauer parameters in a magnetoplumbite-type hexagonal ferrite, SrFe12O19, are computed using the all-electron band structure calculation based on the density functional theory. The theoretical isomer shift and quadrupole splitting are consistent with experimentally obtained values. The absolute values of hyperfine splitting parameters are found to be underestimated, but the relative scale can be reproduced. The present results validate the site-dependence of Mössbauer parameters obtained by analyzing experimental spectra of hexagonal ferrites. The results also show the usefulness of theoretical calculations for increasing the reliability of interpretation of the Mössbauer spectra.

Laser-produced spectra and QED effects for Fe-, Co-, Cu-, and Zn-like ions of Au, Pb, Bi, Th, and U

NASA Technical Reports Server (NTRS)

Seely, J. F.; Ekberg, J. O.; Brown, C. M.; Feldman, U.; Behring, W. E.

1986-01-01

Spectra of very highly charged ions of Au, Pb, Bi, Th, and U have been observed in laser-produced plasmas generated by the OMEGA laser. Line identifications in the region 9-110 A were made for ions in the Fe, Co, Cu, and Zn isoelectronic sequences. Comparison of the measured wavelengths of the Cu-like ions with values calculated with and without QED corrections shows that the inclusion of QED corrections greatly improves the accuracy of the calculated 4s-4p wavelengths. However, significant differences between the observed and calculated values remain.

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

VizieR Online Data Catalog: Monoceros star-forming region radial velocities (Costado+ 2018)

NASA Astrophysics Data System (ADS)

Costado, M. T.; Alfaro, E. J.

2018-03-01

The compiled data of each star. The columns RV + catalogue number are taken from VizieR (references below) and the column WEBDA is the median value calculated using all measurements taken from WEBDA database (references below for each cluster). We also show our identification number (ID), HD and HIP number, the Equatorial coordinates, the RV median value, which we will use in the kinematic analysis, and the distance calculated by Astraatmadja & Bailer-Jones (2017) using Gaia parallax. (1 data file).

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.

Tension fatigue of glass/epoxy and graphite/epoxy tapered laminates

NASA Technical Reports Server (NTRS)

Murri, Gretchen B.; Obrien, T. Kevin; Salpekar, Satish A.

1990-01-01

Symmetric tapered laminates with internally dropped plies were tested with two different layups and two materials, S2/SP250 glass/epoxy and IM6/1827I graphite/epoxy. The specimens were loaded in cyclic tension until they delaminated unstably. Each combination of material and layup had a unique failure mode. Calculated values of strain energy release rate, G, from a finite element analysis model of delamination along the taper, and for delamination from a matrix ply crack, were used with mode I fatigue characterization data from tests of the tested materials to calculate expected delamination onset loads. Calculated values were compared to the experimental results. The comparison showed that when the calculated G was chosen according to the observed delamination failures, the agreement between the calculated and measured delamination onset loads was reasonable for each combination of layup and material.

State-of-the-Art Highly Insulating Window Frames - Research and Market Review

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

Gustavsen, Arild; Jelle, Bjorn Petter; Arasteh, Dariush

2007-01-01

This document reports the findings of a market and research review related to state-of-the-art highly insulating window frames. The market review focuses on window frames that satisfy the Passivhaus requirements (window U-value less or equal to 0.8 W/m{sup 2}K ), while other examples are also given in order to show the variety of materials and solutions that may be used for constructing window frames with a low thermal transmittance (U-value). The market search shows that several combinations of materials are used in order to obtain window frames with a low U-value. The most common insulating material seems to be Polyurethanemore » (PUR), which is used together with most of the common structural materials such as wood, aluminum, and PVC. The frame research review also shows examples of window frames developed in order to increase the energy efficiency of the frames and the glazings which the frames are to be used together with. The authors find that two main tracks are used in searching for better solutions. The first one is to minimize the heat losses through the frame itself. The result is that conductive materials are replaced by highly thermal insulating materials and air cavities. The other option is to reduce the window frame area to a minimum, which is done by focusing on the net energy gain by the entire window (frame, spacer and glazing). Literature shows that a window with a higher U-value may give a net energy gain to a building that is higher than a window with a smaller U-value. The net energy gain is calculated by subtracting the transmission losses through the window from the solar energy passing through the windows. The net energy gain depends on frame versus glazing area, solar factor, solar irradiance, calculation period and U-value. The frame research review also discusses heat transfer modeling issues related to window frames. Thermal performance increasing measures, surface modeling, and frame cavity modeling are among the topics discussed. The review shows that the current knowledge gives the basis for improving the calculation procedures in the calculation standards. At the same time it is room for improvement within some areas, e.g. to fully understand the natural convection effects inside irregular vertical frame cavities (jambs) and ventilated frame cavities.« less

Numerical Calculation of Internal Human Body Resistances at Power Frequency, and Comparison of them with Experimental Ones

NASA Astrophysics Data System (ADS)

Tarao, Hiroo; Hayashi, Noriyuki; Hamamoto, Isao; Isaka, Katsuo

A numerical method, which is newly developed here, is used in order to calculate internal body resistances in a voxelized biological model. By using this method, the internal resistances of an anatomical human model were calculated for the two current paths: 1400 Ω for a hand to foot, and 1500 Ω for a hand to hand. They are compared with experimental ones (500 ∼ 600 Ω for the hand to foot and 500 ∼ 700 Ω for the hand to hand), resulting in the conclusion that the numerical values of the internal resistance are twice or three times higher than the experimental ones. While there is the discrepancy between the calculated and measured results in the absolute values, the profiles of their relative values along the current paths showed good agreement. This implies that the factors such as the anisotropy of muscle conductivity and the difference between in vivo and in vitro conductivities need to be considered. In fact, in consideration of those factors, the calculated results approached the experimental ones.

Structure and dynamics of ND3BF3 in the solid and gas phases: a combined NMR, neutron diffraction, and Ab initio study.

PubMed

Penner, Glenn H; Ruscitti, Bruno; Reynolds, Julie; Swainson, Ian

2002-12-30

The decrease in D-->A bond lengths, previously reported for some Lewis acid/base complexes, in going from the gas to the solid phases is investigated by obtaining an accurate crystal structure of solid ND(3)BF(3) by powder neutron diffraction. The B-N internuclear distance is 1.554(3) A, 0.118 A shorter than the most recent gas-phase microwave value and 0.121 A shorter than the single molecule geometry optimized (1.672 A, CISD/6-311++G(d,p)) bond length. The crystal structure also shows N-D.F-B hydrogen bonds. The effects of this change in structure and of intermolecular hydrogen-bonding on nuclear magnetic shielding (i.e., chemical shifts) and the nuclear quadrupolar coupling constants (QCC) are investigated by ab initio molecular orbital and density functional theory calculations. These calculations show that the nitrogen ((15)N and (14)N) and boron ((11)B and (10)B) chemical shifts should be rather insensitive to changes in r(BN) and that the concomitant changes in molecular structure. Calculations on hydrogen-bonded clusters, based on the crystal structure, indicate that H-bonding should also have very little effect on the chemical shifts. On the other hand, the (11)B and (14)N QCCs show large changes because of both effects. An analysis of the (10)B[(19)F] line shape in solid ND(3)(10)BF(3) yields a (11)B QCC of +/-0.130 MHz. This is reasonably close an earlier value of +/-0.080 MHz and the value of +/-0.050 MHz calculated for a [NH(3)BF(3)](4) cluster. The gas-phase value is 1.20 MHz. Temperature-dependent deuterium T(1) measurements yield an activation energy for rotation of the ND(3) group in solid ND(3)BF(3) of 9.5 +/- 0.1 kJ/mol. Simulations of the temperature-dependent T(1) anisotropy gave an E(a) of 9.5 +/- 0.2 kJ/mol and a preexponential factor, A, of 3.0 +/- 0.1 x 10(12) s(-)(1). Our calculated value for a [NH(3)BF(3)](4) cluster is 16.4 kJ/mol. Both are much higher than the previous value of 3.9 kJ/mol, from solid-state proton T(1) measurements.

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.

Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

PubMed

Boschmans, Jasper; Jacobs, Sam; Williams, Jonathan P; Palmer, Martin; Richardson, Keith; Giles, Kevin; Lapthorn, Cris; Herrebout, Wouter A; Lemière, Filip; Sobott, Frank

2016-06-20

Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments. The origin of multiple drift times is thought to be the result of protonation site isomers ('protomers'). Although some important properties of protomers have been highlighted by other studies, correlating the experimental collision cross-sections (CCSs) with calculated values has proven to be a major difficulty. As a model, this study uses the pharmaceutical compound melphalan and a number of related molecules with alternative (gas-phase) protonation sites. Our study combines density functional theory (DFT) calculations with modified MobCal methods (e.g. nitrogen-based Trajectory Method algorithm) for the calculation of theoretical CCS values. Calculated structures can be linked to experimentally observed signals, and a strong correlation is found between the difference of the calculated dipole moments of the protomer pairs and their experimental CCS separation.

Electrostatic effects in unfolded staphylococcal nuclease

PubMed Central

Fitzkee, Nicholas C.; García-Moreno E, Bertrand

2008-01-01

Structure-based calculations of pK a values and electrostatic free energies of proteins assume that electrostatic effects in the unfolded state are negligible. In light of experimental evidence showing that this assumption is invalid for many proteins, and with increasing awareness that the unfolded state is more structured and compact than previously thought, a detailed examination of electrostatic effects in unfolded proteins is warranted. Here we address this issue with structure-based calculations of electrostatic interactions in unfolded staphylococcal nuclease. The approach involves the generation of ensembles of structures representing the unfolded state, and calculation of Coulomb energies to Boltzmann weight the unfolded state ensembles. Four different structural models of the unfolded state were tested. Experimental proton binding data measured with a variant of nuclease that is unfolded under native conditions were used to establish the validity of the calculations. These calculations suggest that weak Coulomb interactions are an unavoidable property of unfolded proteins. At neutral pH, the interactions are too weak to organize the unfolded state; however, at extreme pH values, where the protein has a significant net charge, the combined action of a large number of weak repulsive interactions can lead to the expansion of the unfolded state. The calculated pK a values of ionizable groups in the unfolded state are similar but not identical to the values in small peptides in water. These studies suggest that the accuracy of structure-based calculations of electrostatic contributions to stability cannot be improved unless electrostatic effects in the unfolded state are calculated explicitly. PMID:18227429

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

15-digit accuracy calculations of Chandrasekhar's H-function for isotropic scattering by means of the double exponential formula

NASA Astrophysics Data System (ADS)

Kawabata, Kiyoshi

2016-12-01

This work shows that it is possible to calculate numerical values of the Chandrasekhar H-function for isotropic scattering at least with 15-digit accuracy by making use of the double exponential formula (DE-formula) of Takahashi and Mori (Publ. RIMS, Kyoto Univ. 9:721, 1974) instead of the Gauss-Legendre quadrature employed in the numerical scheme of Kawabata and Limaye (Astrophys. Space Sci. 332:365, 2011) and simultaneously taking a precautionary measure to minimize the effects due to loss of significant digits particularly in the cases of near-conservative scattering and/or errors involved in returned values of library functions supplied by compilers in use. The results of our calculations are presented for 18 selected values of single scattering albedo π0 and 22 values of an angular variable μ, the cosine of zenith angle θ specifying the direction of radiation incident on or emergent from semi-infinite media.

Incidence, prevalence, and hybrid approaches to calculating disability-adjusted life years

PubMed Central

2012-01-01

When disability-adjusted life years are used to measure the burden of disease on a population in a time interval, they can be calculated in several different ways: from an incidence, pure prevalence, or hybrid perspective. I show that these calculation methods are not equivalent and discuss some of the formal difficulties each method faces. I show that if we don’t discount the value of future health, there is a sense in which the choice of calculation method is a mere question of accounting. Such questions can be important, but they don’t raise deep theoretical concerns. If we do discount, however, choice of calculation method can change the relative burden attributed to different conditions over time. I conclude by recommending that studies involving disability-adjusted life years be explicit in noting what calculation method is being employed and in explaining why that calculation method has been chosen. PMID:22967055

The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods.

PubMed

Sundaraganesan, N; Karpagam, J; Sebastian, S; Cornard, J P

2009-07-01

In this work, the experimental and theoretical study on molecular structure and vibrational spectra of 2,4-dichloroaniline (2,4-DCA) were studied. The Fourier transform infrared (gas phase) and Fourier transform Raman spectra of 2,4-DCA were recorded. The molecular geometry and vibrational frequencies of 2,4-DCA in the ground state were calculated by using the Hartree-Fock (HF) and density functional (DF) methods (BLYP, B3LYP and SVWN) with 6-31G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies of 2,4-DCA with calculated results by HF and density functional methods indicates that BLYP is superior to other methods for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The electric dipole moment (micro) and the first hyperpolarizability (beta) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4-DCA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. Natural atomic charges of 2,4-DCA and 4-chloroaniline was calculated and compared. The isotropic chemical shift computed by (13)C NMR analyses also shows good agreement with experimental observations. The theoretically predicted FTIR and FT-Raman spectra of the title molecule have been constructed.

Optimizing the Dopant and Carrier Concentration of Ca5Al2Sb6 for High Thermoelectric Efficiency

PubMed Central

Yan, Yuli; Zhang, Guangbiao; Wang, Chao; Peng, Chengxiao; Zhang, Peihong; Wang, Yuanxu; Ren, Wei

2016-01-01

The effects of doping on the transport properties of Ca5Al2Sb6 are investigated using first-principles electronic structure methods and Boltzmann transport theory. The calculated results show that a maximum ZT value of 1.45 is achieved with an optimum carrier concentration at 1000 K. However, experimental studies have shown that the maximum ZT value is no more than 1 at 1000 K. By comparing the calculated Seebeck coefficient with experimental values, we find that the low dopant solubility in this material is not conductive to achieve the optimum carrier concentration, leading a smaller experimental value of the maximum ZT. Interestingly, the calculated dopant formation energies suggest that optimum carrier concentrations can be achieved when the dopants and Sb atoms have similar electronic configurations. Therefore, it might be possible to achieve a maximum ZT value of 1.45 at 1000 K with suitable dopants. These results provide a valuable theoretical guidance for the synthesis of high-performance bulk thermoelectric materials through dopants optimization. PMID:27406178

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.

Accounting for one-channel depletion improves missing value imputation in 2-dye microarray data.

PubMed

Ritz, Cecilia; Edén, Patrik

2008-01-19

For 2-dye microarray platforms, some missing values may arise from an un-measurably low RNA expression in one channel only. Information of such "one-channel depletion" is so far not included in algorithms for imputation of missing values. Calculating the mean deviation between imputed values and duplicate controls in five datasets, we show that KNN-based imputation gives a systematic bias of the imputed expression values of one-channel depleted spots. Evaluating the correction of this bias by cross-validation showed that the mean square deviation between imputed values and duplicates were reduced up to 51%, depending on dataset. By including more information in the imputation step, we more accurately estimate missing expression values.

Methodology for Calculating Cost-per-Mile for Current and Future Vehicle Powertrain Technologies, with Projections to 2024

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

Timbario, Thomas A.; Timbario, Thomas J.; Laffen, Melissa J.

2011-04-12

Currently, several cost-per-mile calculators exist that can provide estimates of acquisition and operating costs for consumers and fleets. However, these calculators are limited in their ability to determine the difference in cost per mile for consumer versus fleet ownership, to calculate the costs beyond one ownership period, to show the sensitivity of the cost per mile to the annual vehicle miles traveled (VMT), and to estimate future increases in operating and ownership costs. Oftentimes, these tools apply a constant percentage increase over the time period of vehicle operation, or in some cases, no increase in direct costs at all overmore » time. A more accurate cost-per-mile calculator has been developed that allows the user to analyze these costs for both consumers and fleets. Operating costs included in the calculation tool include fuel, maintenance, tires, and repairs; ownership costs include insurance, registration, taxes and fees, depreciation, financing, and tax credits. The calculator was developed to allow simultaneous comparisons of conventional light-duty internal combustion engine (ICE) vehicles, mild and full hybrid electric vehicles (HEVs), and fuel cell vehicles (FCVs). Additionally, multiple periods of operation, as well as three different annual VMT values for both the consumer case and fleets can be investigated to the year 2024. These capabilities were included since today's “cost to own” calculators typically include the ability to evaluate only one VMT value and are limited to current model year vehicles. The calculator allows the user to select between default values or user-defined values for certain inputs including fuel cost, vehicle fuel economy, manufacturer's suggested retail price (MSRP) or invoice price, depreciation and financing rates.« less

Space resection model calculation based on Random Sample Consensus algorithm

NASA Astrophysics Data System (ADS)

Liu, Xinzhu; Kang, Zhizhong

2016-03-01

Resection has been one of the most important content in photogrammetry. It aims at the position and attitude information of camera at the shooting point. However in some cases, the observed values for calculating are with gross errors. This paper presents a robust algorithm that using RANSAC method with DLT model can effectually avoiding the difficulties to determine initial values when using co-linear equation. The results also show that our strategies can exclude crude handicap and lead to an accurate and efficient way to gain elements of exterior orientation.

Horizontal mixing coefficients for two-dimensional chemical models calculated from National Meteorological Center Data

NASA Technical Reports Server (NTRS)

Newman, P. A.; Schoeberl, M. R.; Plumb, R. A.

1986-01-01

Calculations of the two-dimensional, species-independent mixing coefficients for two-dimensional chemical models for the troposphere and stratosphere are performed using quasi-geostrophic potential vorticity fluxes and gradients from 4 years of National Meteorological Center data for the four seasons in both hemispheres. Results show that the horizontal mixing coefficient values for the winter lower stratosphere are broadly consistent with those currently employed in two-dimensional models, but the horizontal mixing coefficient values in the northern winter upper stratosphere are much larger than those usually used.

Reproducibility of structural strength and stiffness for graphite-epoxy aircraft spoilers

NASA Technical Reports Server (NTRS)

Howell, W. E.; Reese, C. D.

1978-01-01

Structural strength reproducibility of graphite epoxy composite spoilers for the Boeing 737 aircraft was evaluated by statically loading fifteen spoilers to failure at conditions simulating aerodynamic loads. Spoiler strength and stiffness data were statistically modeled using a two parameter Weibull distribution function. Shape parameter values calculated for the composite spoiler strength and stiffness were within the range of corresponding shape parameter values calculated for material property data of composite laminates. This agreement showed that reproducibility of full scale component structural properties was within the reproducibility range of data from material property tests.

Differentiation between phyllodes tumours and fibroadenomas using intravoxel incoherent motion magnetic resonance imaging: comparison with conventional diffusion-weighted imaging.

PubMed

Kawashima, Hiroko; Miyati, Tosiaki; Ohno, Naoki; Ohno, Masako; Inokuchi, Masafumi; Ikeda, Hiroko; Gabata, Toshifumi

2018-04-01

To investigate whether the parameters derived from intravoxel incoherent motion (IVIM) MRI could differentiate phyllodes tumours (PTs) from fibroadenomas (FAs) by comparing the apparent diffusion coefficient (ADC) values. This retrospective study included 7 FAs, 10 benign PTs (BPTs), 4 borderline PTs, and one malignant PT. Biexponential analyses of IVIM were performed using a 3 T MRI scanner. Quantitative IVIM parameters [pure diffusion coefficient (D), perfusion-related diffusion coefficient (D*), and fraction (f)] were calculated. The ADC was also calculated using monoexponential fitting. The D and ADC values showed an increasing tendency in the order of FA, BPT, and borderline or malignant PT (BMPT). No significant difference was found in the D value among the three groups. The ADC value of the BMPT group was significantly higher than that of the FA group (p = 0.048). The D* value showed an increasing tendency in the order of BMPT, BPT, and FA, and the D* value of the BMPT group was significantly lower than that of the FA group (p = 0.048). The D* derived from IVIM and the ADC were helpful for differentiating between FA and BMPT. Advances in knowledge: IVIM MRI examination showed that the perfusion-related diffusion coefficient is lower in borderline and malignant PTs than in FAs and the opposite is true for the ADC.

Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

NASA Astrophysics Data System (ADS)

Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

2014-07-01

We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

Computer modeling of current collection by the CHARGE-2 mother payload

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Lilley, J. R., Jr.; Katz, I.; Neubert, T.; Myers, Neil B.

1990-01-01

The three-dimensional computer codes NASCAP/LEO and POLAR have been used to calculate current collection by the mother payload of the CHARGE-2 rocket under conditions of positive and negative potential up to several hundred volts. For negative bias (ion collection), the calculations lie about 25 percent above the data, indicating that the ions were less dense, colder, or heavier than the input parameters. For positive bias (electron collection), NASCAP/LEO and POLAR calculations show similar agreement with the measurements at the highest altitudes. This agreement indicates that the current is classically magnetically limited, even during electron beam emission. However, the calculated values fall well below the data at lower altitudes. It is suggested that beam-plasma-neutral interactions are responsible for the high values of collected current at altitudes below 240 km.

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.

Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO-LUMO studies of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

NASA Astrophysics Data System (ADS)

Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.

2011-02-01

The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm -1 and 3500-10 cm -1, respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment ( μ) and the first order hyperpolarizability ( β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule.

Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO-LUMO studies of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

PubMed

Ramalingam, M; Sethuraman, V; Sundaraganesan, N

2011-02-01

The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment (μ) and the first order hyperpolarizability (β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2010 Elsevier B.V. All rights reserved.

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources.

PubMed

Ghorbani, Mahdi; Mehrpouyan, Mohammad; Davenport, David; Ahmadi Moghaddas, Toktam

2016-06-01

The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems.

Effect of photon energy spectrum on dosimetric parameters of brachytherapy sources

PubMed Central

Ghorbani, Mahdi; Davenport, David

2016-01-01

Abstract Aim The aim of this study is to quantify the influence of the photon energy spectrum of brachytherapy sources on task group No. 43 (TG-43) dosimetric parameters. Background Different photon spectra are used for a specific radionuclide in Monte Carlo simulations of brachytherapy sources. Materials and methods MCNPX code was used to simulate 125I, 103Pd, 169Yb, and 192Ir brachytherapy sources. Air kerma strength per activity, dose rate constant, radial dose function, and two dimensional (2D) anisotropy functions were calculated and isodose curves were plotted for three different photon energy spectra. The references for photon energy spectra were: published papers, Lawrence Berkeley National Laboratory (LBNL), and National Nuclear Data Center (NNDC). The data calculated by these photon energy spectra were compared. Results Dose rate constant values showed a maximum difference of 24.07% for 103Pd source with different photon energy spectra. Radial dose function values based on different spectra were relatively the same. 2D anisotropy function values showed minor differences in most of distances and angles. There was not any detectable difference between the isodose contours. Conclusions Dosimetric parameters obtained with different photon spectra were relatively the same, however it is suggested that more accurate and updated photon energy spectra be used in Monte Carlo simulations. This would allow for calculation of reliable dosimetric data for source modeling and calculation in brachytherapy treatment planning systems. PMID:27247558

The Use of Arm Span as a Substitute for Height in Calculating Body Mass Index (BMI) for Spine Deformity Patients.

PubMed

Opoku, Harriet; Yirerong, Theresa; Osei-Onwona, Belinda; Boachie-Adjei, Oheneba

To compare arm span and height in body mass index (BMI) calculation in patients with spinal curvature and investigate their impact on interpretation of BMI. Prospective case-control cohorts. The BMI value is based on weight to height ratio. Spine deformity patients experience height loss and its use in calculating BMI is likely to produce errors. A surrogate for height should therefore be sought in BMI determination. Ninety-three spine deformity patients were matched with 64 normal children. Anthropometric values (height, arm span, and weight) and spinal curve were obtained. BMIs using arm span and height were calculated, and statistical analysis performed to assess the relationship between BMI/height and BMI/arm span in both groups as well as the relationship between these values and Arm Span to Height difference (Delta AH). There were 46 males and 47 females, the average age was 15.5 years in Group 1 versus 33 males and 31 females, average age 14.8 years in Group 2. Major scoliosis in Group 1 averaged 125.7° (21° to 252°). The extreme curves show vertebral transposition, with overlapping segments making it more than 180°. A logistic regression showed that there was linearity in BMI scores (R 2 = 0.97) for both arm span and height (R 2 = 0.94) in group 2 patients. For group 1 patients there was a significant difference in the BMI values when comparing BMI/arm span versus BMI/height (p < .0001). Mean BMI values using height was overstated by 2.8 (18.6%). The threshold at which BMI score must be calculated using arm span as opposed to the height (Delta AH) was determined to be 3 cm. Spine deformity patients experience height loss, which can impact their true BMI values thereby giving an erroneous impression of their nutritional status. The arm span should be used in patients with Delta AH >3 cm to properly assess nutritional status. Copyright © 2017 Scoliosis Research Society. Published by Elsevier Inc. All rights reserved.

Optical and thermoelectric properties of nano-particles based Bi2(Te1-xSex)3 thin films

NASA Astrophysics Data System (ADS)

Adam, A. M.; Lilov, E.; Petkov, P.

2017-01-01

Nano-particles of Bi2Te3 and Bi2(Te1-xSex)3 films were deposited using vacuum thermal evaporation technique from previously prepared bulk alloys synthesized by melting method. Optical and thermoelectric properties were studied in the temperature range of 300-473K. The formation of none- and Se-doped Bi2Te3 nano-particles was verified by EDX and XRD analysis. TEM, SEM and AFM analysis showed the prepared films are polycrystalline in nature. The measurements of electrical conductivity and Seebeck coefficient, alongside with thermal conductivity calculations, resulted in the highest values of thermoelectric power at high temperature to be reported. The maximum value of power factor was calculated at 62.82917 μWK-2cm-1 for (Bi2Se0.3Te1.7) sample at 463 K. On the addition of Se to Bi2Te3 film, a significant decrease of the electronic thermal conductivity (Kel) from 2.181 × 10-2 to 0.598 × 10-2 (μW/cm.K) could be achieved. Figure of merit (ZT) calculations showed a maximum value of 0.85 at room temperature, for Bi2Te3. Besides the increase of ZT value for all samples at higher temperature, surprisingly, a value of 2.75 for (Bi2Se1.2Te1.8) was obtained. We believe our results could open avenues for new applications.

Minimisation of Signal Intensity Differences in Distortion Correction Approaches of Brain Magnetic Resonance Diffusion Tensor Imaging.

PubMed

Lee, Dong-Hoon; Lee, Do-Wan; Henry, David; Park, Hae-Jin; Han, Bong-Soo; Woo, Dong-Cheol

2018-04-12

To evaluate the effects of signal intensity differences between the b0 image and diffusion tensor imaging (DTI) in the image registration process. To correct signal intensity differences between the b0 image and DTI data, a simple image intensity compensation (SIMIC) method, which is a b0 image re-calculation process from DTI data, was applied before the image registration. The re-calculated b0 image (b0 ext ) from each diffusion direction was registered to the b0 image acquired through the MR scanning (b0 nd ) with two types of cost functions and their transformation matrices were acquired. These transformation matrices were then used to register the DTI data. For quantifications, the dice similarity coefficient (DSC) values, diffusion scalar matrix, and quantified fibre numbers and lengths were calculated. The combined SIMIC method with two cost functions showed the highest DSC value (0.802 ± 0.007). Regarding diffusion scalar values and numbers and lengths of fibres from the corpus callosum, superior longitudinal fasciculus, and cortico-spinal tract, only using normalised cross correlation (NCC) showed a specific tendency toward lower values in the brain regions. Image-based distortion correction with SIMIC for DTI data would help in image analysis by accounting for signal intensity differences as one additional option for DTI analysis. • We evaluated the effects of signal intensity differences at DTI registration. • The non-diffusion-weighted image re-calculation process from DTI data was applied. • SIMIC can minimise the signal intensity differences at DTI registration.

New method to calculate the N2 evolution from mixed venous blood during the N2 washout.

PubMed

Han, D; Jeng, D R; Cruz, J C; Flores, X F; Mallea, J M

2001-08-01

To model the normalized phase III slope (Sn) from N2 expirograms of the multibreath N2 washout is a challenge to researchers. Experimental measurements show that Sn increases with the number of breaths. Previously, we predicted Sn by setting the concentration (atm) of mixed venous blood (Fbi,N2) to a constant value of 0.3 after the fifth breath to calculate the amount of N2 transferred from the blood to the alveoli. As a consequence, the predicted curve of the Sn values showed a maximum before the quasi-steady state was reached. In this paper, we present a way of calculating the amount of N2 transferred from the blood to the alveoli by setting Fbi,N2 in the following way: In the first six breaths Fbi,N2 is kept constant at the initial value of 0.8 because circulation time needs at least 30 s to alter it. Thereafter, a single exponential function with respect the number of breaths is used: Fbi = 0.8 exp[0.112(6-n)], in which n is the breath number. The predicted Sn values were compared with experimental data from the literature. The assumption of an exponential decay in the N2 evolved from mixed venous blood is important in determining the shape of the Sn curve but new experimental data are needed to determine the validity of the model. We concluded that this new approach to calculate the N2 evolution from the blood is more meaningful physiologically.

[The numerical Hatze-model: also qualified for calculations on children?].

PubMed

Holley, Stephanie; Adamec, Jiri; Praxl, Norbert; Schönpflug, Markus; Graw, Matthias

2005-01-01

The aim of this study was to find out whether the Hatze-model, which is specifically designed for adults, is suitable for calculations on children as well. By means of that program it is possible to calculate various parameters of the human body. After the collection of data and analysis of the results according to Hatze it becomes evident that this model provides good results only for the calculation of the total body mass. As regards the body segments, there are significant under- and overestimations. The same applies to the calculation of mean body density. Indeed there is a significant gender dimorphism indicating that girls have a higher fraction of body fat than boys. However, the values are far below those described in the literature. Due to the formula, the values of the centres of gravity are linear and congruent in both sides of the body. Interpretation of the results is difficult, as there are no valid reference values. Furthermore the program is not able to take characteristic shapes and proportions of children into account. For this reason 88% of the children are defined as either pregnant or obese. In summary, the study shows that the present model should not be used to calculate children and the human models have to be designed specifically for children.

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

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

Schober, Christoph; Reuter, Karsten; Oberhofer, Harald, E-mail: harald.oberhofer@ch.tum.de

2016-02-07

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer),more » we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.« less

Constraining Star Formation in Old Stellar Populations from Theoretical Spectra

NASA Astrophysics Data System (ADS)

Peterson, R. C.

2007-12-01

We are calculating stellar spectra using Kurucz codes, Castelli models, and Kurucz laboratory lines plus guesses; but must first finish adjusting gf values to match stars of solar metallicity and higher. We show that even now, 1D LTE spectral calculations fit a wide range of stellar spectra (from A to K types) over 2200 Å-9000Å once gf values are set to optimize them. Moreover, weighted coadditions of spectral calculations can be constructed that match M31 globular clusters over this entire wavelength range. Both stellar and composite grids will be archived on MAST. The age-metallicity degeneracy can be broken, but only with high-quality data, and only if rare stages of stellar evolution are incorporated where necessary.

Airship stresses due to vertical velocity gradients and atmospheric turbulence

NASA Technical Reports Server (NTRS)

Sheldon, D.

1975-01-01

Munk's potential flow method is used to calculate the resultant moment experienced by an ellipsoidal airship. This method is first used to calculate the moment arising from basic maneuvers considered by early designers, and then expended to calculate the moment arising from vertical velocity gradients and atmospheric turbulence. This resultant moment must be neutralized by the transverse force of the fins. The results show that vertical velocity gradients at a height of 6000 feet in thunderstorms produce a resultant moment approximately three to four times greater than the moment produced in still air by realistic values of pitch angle or steady turning. Realistic values of atmospheric turbulence produce a moment which is significantly less than the moment produced by maneuvers in still air.

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.

[A case of pure anarithmetia associated with disability in processing of abstract spatial relationship].

PubMed

Hirayama, Kazumi; Taguchi, Yuzuru; Tsukamoto, Tetsuro

2002-10-01

A 35-year-old right handed man developed pure anarithmetia after an left parieto-occipital subcortical hemorrhage. His intelligence, memory, language, and construction ability were all within normal limits. No hemispatial neglect, agraphia, finger agnosia, or right-left disorientation were noted. He showed no impairments in reading numbers aloud, pointing to written numbers, writing numbers to dictation, decomposition of numbers, estimation of numbers of dots, reading and writing of arithmetic signs, comprehension of arithmetic signs, appreciation of number values, appreciation of dots' number, counting aloud, alignment numbers, comprehension of the commulative law and the distributive law, retrieval of the table value (ku-ku), immediate memory for arithmetic problems, and use of electric calculator. He showed, however, remarkable difficulty even in addition and subtraction between one figure digits, and used counting on his fingers or intuitive strategy to solve the problems even when he could solve them. He could not execute multiplication and division, if the problems required other than the table value (ku-ku). Thus, he seemed to have difficulties in both of elemental arithmetic facts and calculating procedures. In addition, his backward digit span and reading of analogue clocks were deteriorated, and he showed logico-grammatical disorder of Luria. Our case supports the notion that there is a neural system which was shared in part between processing of abstract spatial relationship and calculation.

GHI calculation sensitivity on microphysics, land- and cumulus parameterization in WRF over the Reunion Island

NASA Astrophysics Data System (ADS)

De Meij, A.; Vinuesa, J.-F.; Maupas, V.

2018-05-01

The sensitivity of different microphysics and dynamics schemes on calculated global horizontal irradiation (GHI) values in the Weather Research Forecasting (WRF) model is studied. 13 sensitivity simulations were performed for which the microphysics, cumulus parameterization schemes and land surface models were changed. Firstly we evaluated the model's performance by comparing calculated GHI values for the Base Case with observations for the Reunion Island for 2014. In general, the model calculates the largest bias during the austral summer. This indicates that the model is less accurate in timing the formation and dissipation of clouds during the summer, when higher water vapor quantities are present in the atmosphere than during the austral winter. Secondly, the model sensitivity on changing the microphysics, cumulus parameterization and land surface models on calculated GHI values is evaluated. The sensitivity simulations showed that changing the microphysics from the Thompson scheme (or Single-Moment 6-class scheme) to the Morrison double-moment scheme, the relative bias improves from 45% to 10%. The underlying reason for this improvement is that the Morrison double-moment scheme predicts the mass and number concentrations of five hydrometeors, which help to improve the calculation of the densities, size and lifetime of the cloud droplets. While the single moment schemes only predicts the mass for less hydrometeors. Changing the cumulus parameterization schemes and land surface models does not have a large impact on GHI calculations.

Energy Level Alignment at the Interface between Linear-Structured Benzenediamine Molecules and Au(111) Surface

NASA Astrophysics Data System (ADS)

Li, Guo; Rangel, Tonatiuh; Liu, Zhenfei; Cooper, Valentino; Neaton, Jeffrey

Using density functional theory with model self-energy corrections, we calculate the adsorption energetics and geometry, and the energy level alignment of benzenediamine (BDA) molecules adsorbed on Au(111) surfaces. Our calculations show that linear structures of BDA, stabilized via hydrogen bonds between amine groups, are energetically more favorable than monomeric phases. Moreover, our self-energy-corrected calculations of energy level alignment show that the highest occupied molecular orbital energy of the BDA linear structure is deeper relative to the Fermi level relative to the isolated monomer and agrees well with the values measured with photoemission spectroscopy. This work supported by DOE.

SU-F-J-148: A Collapsed Cone Algorithm Can Be Used for Quality Assurance for Monaco Treatment Plans for the MR-Linac

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

Hackett, S; Asselen, B van; Wolthaus, J

2016-06-15

Purpose: Treatment plans for the MR-linac, calculated in Monaco v5.19, include direct simulation of the effects of the 1.5T B{sub 0}-field. We tested the feasibility of using a collapsed-cone (CC) algorithm in Oncentra, which does not account for effects of the B{sub 0}-field, as a fast online, independent 3D check of dose calculations. Methods: Treatment plans for six patients were generated in Monaco with a 6 MV FFF beam and the B{sub 0}-field. All plans were recalculated with a CC model of the same beam. Plans for the same patients were also generated in Monaco without the B{sub 0}-field. Themore » mean dose (Dmean) and doses to 10% (D10%) and 90% (D90%) of the volume were determined, as percentages of the prescribed dose, for target volumes and OARs in each calculated dose distribution. Student’s t-tests between paired parameters from Monaco plans and corresponding CC calculations were performed. Results: Figure 1 shows an example of the difference between dose distributions calculated in Monaco, with the B{sub 0}-field, and the CC algorithm. Figure 2 shows distributions of (absolute) difference between parameters for Monaco plans, with the B{sub 0}-field, and CC calculations. The Dmean and D90% values for the CTVs and PTVs were significantly different, but differences in dose distributions arose predominantly at the edges of the target volumes. Inclusion of the B{sub 0}-field had little effect on agreement of the Dmean values, as illustrated by Figure 3, nor on agreement of the D10% and D90% values. Conclusion: Dose distributions recalculated with a CC algorithm show good agreement with those calculated with Monaco, for plans both with and without the B{sub 0}-field, indicating that the CC algorithm could be used to check online treatment planning for the MRlinac. Agreement for a wider range of treatment sites, and the feasibility of using the γ-test as a simple pass/fail criterion, will be investigated.« less

Tropospheric ozone in east Asia

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

Phadnis, M.J.

1996-12-31

An analysis of the observed data for the tropospheric ozone at mid latitudes in east Asia is done. There are three ways by which the tropospheric ozone is calculated, namely: (1) Ozonesonde measurements, (2) Fishman`s method of Residual Ozone and (3) TOMS measurements - an indirect method of calculating tropospheric ozone. In addition the surface ozone values at the network sites in Japan is also considered. The analysis of data is carried out for a period of twelve years from 1979 to 1991. In general it is observed that the tropospheric ozone is more in summer than winter, obviously becausemore » of the larger tropopause height in summer. On an average for the period of the analysis, the ozone values are at a high of about 60 DU (dobson units). While in winter the values go down to around 30 DU. Also a time series analysis shows an increasing trend in the values over the years. The ozonesonde values are correlated more to the TOMS tropospheric ozone values. For the stations analyzed in Japan, the TOMS tropospheric ozone values are generally greater than the ozonesonde values. The analysis of the average monthly surface ozone in Japan shows highs in spring and lows in summer. This can be attributed to movement of pollutant laden fronts towards Japan during spring. The highs for surface ozone are about 50 DU while the lows are around 20 DU.« less

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.

The Heats of Formation of SiCl+n, for n=1-4

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Partridge, Harry; Arnold, James O. (Technical Monitor)

1997-01-01

The heats of formation of SiCl(sub n) and SiCl+(sub n), for n=1-4, have been determined using the G2(B3LYP/MP2/CC) approach. The results for the neutral systems are in very good agreement with previous work. High level calibration calculations show that ion results have about the same accuracy as the neutrals, and allow us to refine the G2(B3LYP/MP2/CC) values. The calculations show that the adiabatic IP of SiCl4 is about 7 kcal/mol smaller than the accepted value. Using a rigid rotor/harmonic oscillator approximation, the temperature dependence of the heat of formation, heat capacity, and entropy are computed for 300 to 4000 K and fit to a polynomial.

Curvature perturbation spectra from waterfall transition, black hole constraints and non-Gaussianity

NASA Astrophysics Data System (ADS)

Bugaev, Edgar; Klimai, Peter

2011-11-01

We carried out numerical calculations of a contribution of the waterfall field to the primordial curvature perturbation (on uniform density hypersurfaces) ζ, which is produced during waterfall transition in hybrid inflation scenario. The calculation is performed for a broad interval of values of the model parameters. We show that there is a strong growth of amplitudes of the curvature perturbation spectrum in the limit when the bare mass-squared of the waterfall field becomes comparable with the square of Hubble parameter. We show that in this limit the primordial black hole constraints on the curvature perturbations must be taken into account. It is shown that, in the same limit, peak values of the curvature perturbation spectra are far beyond horizon, and the spectra are strongly non-Gaussian.

Occurrence of CPPopt Values in Uncorrelated ICP and ABP Time Series.

PubMed

Cabeleira, M; Czosnyka, M; Liu, X; Donnelly, J; Smielewski, P

2018-01-01

Optimal cerebral perfusion pressure (CPPopt) is a concept that uses the pressure reactivity (PRx)-CPP relationship over a given period to find a value of CPP at which PRx shows best autoregulation. It has been proposed that this relationship be modelled by a U-shaped curve, where the minimum is interpreted as being the CPP value that corresponds to the strongest autoregulation. Owing to the nature of the calculation and the signals involved in it, the occurrence of CPPopt curves generated by non-physiological variations of intracranial pressure (ICP) and arterial blood pressure (ABP), termed here "false positives", is possible. Such random occurrences would artificially increase the yield of CPPopt values and decrease the reliability of the methodology.In this work, we studied the probability of the random occurrence of false-positives and we compared the effect of the parameters used for CPPopt calculation on this probability. To simulate the occurrence of false-positives, uncorrelated ICP and ABP time series were generated by destroying the relationship between the waves in real recordings. The CPPopt algorithm was then applied to these new series and the number of false-positives was counted for different values of the algorithm's parameters. The percentage of CPPopt curves generated from uncorrelated data was demonstrated to be 11.5%. This value can be minimised by tuning some of the calculation parameters, such as increasing the calculation window and increasing the minimum PRx span accepted on the curve.

Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy.

PubMed

Issack, Bilkiss B; Roy, Pierre-Nicholas

2005-08-22

An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.

Catching ghosts with a coarse net: use and abuse of spatial sampling data in detecting synchronization

PubMed Central

2017-01-01

Synchronization of population dynamics in different habitats is a frequently observed phenomenon. A common mathematical tool to reveal synchronization is the (cross)correlation coefficient between time courses of values of the population size of a given species where the population size is evaluated from spatial sampling data. The corresponding sampling net or grid is often coarse, i.e. it does not resolve all details of the spatial configuration, and the evaluation error—i.e. the difference between the true value of the population size and its estimated value—can be considerable. We show that this estimation error can make the value of the correlation coefficient very inaccurate or even irrelevant. We consider several population models to show that the value of the correlation coefficient calculated on a coarse sampling grid rarely exceeds 0.5, even if the true value is close to 1, so that the synchronization is effectively lost. We also observe ‘ghost synchronization’ when the correlation coefficient calculated on a coarse sampling grid is close to 1 but in reality the dynamics are not correlated. Finally, we suggest a simple test to check the sampling grid coarseness and hence to distinguish between the true and artifactual values of the correlation coefficient. PMID:28202589

DFT and AIM study of the protonation of nitrous acid and the pKa of nitrous acidium ion.

PubMed

Crugeiras, Juan; Ríos, Ana; Maskill, Howard

2011-11-10

The gas phase and aqueous thermochemistry, NMR chemical shifts, and the topology of chemical bonding of nitrous acid (HONO) and nitrous acidium ion (H(2)ONO(+)) have been investigated by ab initio methods using density functional theory. By the same methods, the dissociation of H(2)ONO(+) to give the nitrosonium ion (NO(+)) and water has also been investigated. We have used Becke's hybrid functional (B3LYP), and geometry optimizations were performed with the 6-311++G(d,p) basis set. In addition, highly accurate ab initio composite methods (G3 and CBS-Q) were used. Solvation energies were calculated using the conductor-like polarizable continuum model, CPCM, at the B3LYP/6-311++G(d,p) level of theory, with the UAKS cavity model. The pK(a) value of H(2)ONO(+) was calculated using two different schemes: the direct method and the proton exchange method. The calculated pK(a) values at different levels of theory range from -9.4 to -15.6, showing that H(2)ONO(+) is a strong acid (i.e., HONO is only a weak base). The equilibrium constant, K(R), for protonation of nitrous acid followed by dissociation to give NO(+) and H(2)O has also been calculated using the same methodologies. The pK(R) value calculated by the G3 and CBS-QB3 methods is in best (and satisfactory) agreement with experimental results, which allows us to narrow down the likely value of the pK(a) of H(2)ONO(+) to about -10, a value appreciably more acidic than literature values.

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.

Passenger car equivalents of becak bermotor at road segment in Medan

NASA Astrophysics Data System (ADS)

Surbakti, M. S.; Sembiring, I.

2018-02-01

The road traffic systems, travel patterns and other traffic characteristics are different for each country due to differences in the geometric patterns, available transport facilities for commuters, proportional and type of the vehicle itself and so on. In Indonesia, the standard of pce (Passenger Car Equivalent) value found on IHCM (Indonesian Highway Capacity Manual) published in 1997. IHCM stated that the value of pce for heavy vehicles and motorcycles are 1.3 and 0.5 respectively. On these day, regarding Medan as a third biggest city in Indonesia, there have been lot of changes with regarding to the composition of the vehicle, as well as variations of the type of the vehicle itself. Becak bermotor (motorized tricycles) is a vehicle which is widely available in the city of Medan. Data from Medan City Transportation Department stated that there are more than 20,000 motorized motorized tricycles vehicles operating in the city at these day. Pce value of these rickshaws will be calculated based on observations at road and intersections in Medan. The calculation result shows that the pce value of motorized rickshaw is more than 1. This value will make the calculations regarding the performance of the traffic can be performed more accurately.

Economic impact studies on development project of New Yogyakarta International Airport to aquaculture in Kulonprogo Coastal

NASA Astrophysics Data System (ADS)

Rachman, F.; Satriagasa, M. C.; Riasasi, W.

2018-03-01

New Yogyakarta International Airport (NYIA) is being constructed in Temon Sub District, Kulonprogo District. It lies on 587.2 ha area in the southern part of Java Island coastal area. Many areas of Kulonprogro coastal area are used for aquaculture of vanname shrimp. In that case, the aquaculture land needs to be cleared for the airport construction necessity and requires compensation. The value of the compensation needs to be right calculated by both sides, regarding the aquaculture land are local community assets. This study uses spatial analysis and visual interpretation. Whereas, the calculation of the acquisition value and income capital value uses Discounted Cash Flow (DCF) method. The result shows the area of aquaculture land which impacted to be cleared is 83 ha, means decreasing of shrimp ponds area in Temon Sub District, Kulonprogo District. The calculation of acquisition value for airport development indicates higher value than the income from the aquaculture activity. The results mean the aquaculture landlords do not incur losses due to the airport development project. These findings can be used for local government and related stakeholders to formulate a policy of aquaculture relocation and to estimate projection for aquaculture land suitability in Yogyakarta coastal area.

Fuel burnup analysis for IRIS reactor using MCNPX and WIMS-D5 codes

NASA Astrophysics Data System (ADS)

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

2017-02-01

International Reactor Innovative and Secure (IRIS) reactor is a compact power reactor designed with especial features. It contains Integral Fuel Burnable Absorber (IFBA). The core is heterogeneous both axially and radially. This work provides the full core burn up analysis for IRIS reactor using MCNPX and WIMDS-D5 codes. Criticality calculations, radial and axial power distributions and nuclear peaking factor at the different stages of burnup were studied. Effective multiplication factor values for the core were estimated by coupling MCNPX code with WIMS-D5 code and compared with SAS2H/KENO-V code values at different stages of burnup. The two calculation codes show good agreement and correlation. The values of radial and axial powers for the full core were also compared with published results given by SAS2H/KENO-V code (at the beginning and end of reactor operation). The behavior of both radial and axial power distribution is quiet similar to the other data published by SAS2H/KENO-V code. The peaking factor values estimated in the present work are close to its values calculated by SAS2H/KENO-V code.

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.

Global Mapping of Provisioning Ecosystem Services

NASA Astrophysics Data System (ADS)

Bingham, Lisa; Straatsma, Menno; Karssenberg, Derek

2016-04-01

Attributing monetary value to ecosystem services for decision-making has become more relevant as a basis for decision-making. There are a number of problematic aspects of the calculations, including consistency of economy represented (e.g., purchasing price, production price) and determining which ecosystem subservices to include in a valuation. While several authors have proposed methods for calculating ecosystem services and calculations are presented for global and regional studies, the calculations are mostly broken down into biomes and regions without showing spatially explicit results. The key to decision-making for governments is to be able to make spatial-based decisions because a large spatial variation may exist within a biome or region. Our objective was to compute the spatial distribution of global ecosystem services based on 89 subservices. Initially, only the provisioning ecosystem service category is presented. The provisioning ecosystem service category was calculated using 6 ecosystem services (food, water, raw materials, genetic resources, medical resources, and ornaments) divided into 41 subservices. Global data sets were obtained from a variety of governmental and research agencies for the year 2005 because this is the most data complete and recent year available. All data originated either in tabular or grid formats and were disaggregated to 10 km cell length grids. A lookup table with production values by subservice by country were disaggregated over the economic zone (either marine, land, or combination) based on the spatial existence of the subservice (e.g. forest cover, crop land, non-arable land). Values express the production price in international dollars per hectare. The ecosystem services and the ecosystem service category(ies) maps may be used to show spatial variation of a service within and between countries as well as to specifically show the values within specific regions (e.g. countries, continents), biomes (e.g. coastal, forest), or hazardous regions (e.g. landslides, flood plains, war zones). A preliminary example of the provisioning ecosystem service category illustrates the valuation of deltaic regions and a second example illustrates the valuation of the subservice category of food production prices in flood zones. Future work of this research will spatially represent the calculations of the remaining three ecosystem service categories (regulating, habitat, cultural) and investigate the propagation of uncertainty of the input data to ecosystem service maps.

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.

Quantitative EEG analysis of the maturational changes associated with childhood absence epilepsy

NASA Astrophysics Data System (ADS)

Rosso, O. A.; Hyslop, W.; Gerlach, R.; Smith, R. L. L.; Rostas, J. A. P.; Hunter, M.

2005-10-01

This study aimed to examine the background electroencephalography (EEG) in children with childhood absence epilepsy, a condition whose presentation has strong developmental links. EEG hallmarks of absence seizure activity are widely accepted and there is recognition that the bulk of inter-ictal EEG in this group is normal to the naked eye. This multidisciplinary study aimed to use the normalized total wavelet entropy (NTWS) (Signal Processing 83 (2003) 1275) to examine the background EEG of those patients demonstrating absence seizure activity, and compare it with children without absence epilepsy. This calculation can be used to define the degree of order in a system, with higher levels of entropy indicating a more disordered (chaotic) system. Results were subjected to further statistical analyses of significance. Entropy values were calculated for patients versus controls. For all channels combined, patients with absence epilepsy showed (statistically significant) lower entropy values than controls. The size of the difference in entropy values was not uniform, with certain EEG electrodes consistently showing greater differences than others.

The influence of betamethasone on fetal heart rate variability, obtained by non-invasive fetal electrocardiogram recordings.

PubMed

Verdurmen, Kim M J; Warmerdam, Guy J J; Lempersz, Carlijn; Hulsenboom, Alexandra D J; Renckens, Joris; Dieleman, Jeanne P; Vullings, Rik; van Laar, Judith O E H; Oei, S Guid

2018-04-01

Betamethasone is widely used to enhance fetal lung maturation in case of threatened preterm labour. Fetal heart rate variability is one of the most important parameters to assess in fetal monitoring, since it is a reliable indicator for fetal distress. To describe the effect of betamethasone on fetal heart rate variability, by applying spectral analysis on non-invasive fetal electrocardiogram recordings. Prospective cohort study. Patients that require betamethasone, with a gestational age from 24 weeks onwards. Fetal heart rate variability parameters on day 1, 2, and 3 after betamethasone administration are compared to a reference measurement. Following 68 inclusions, 12 patients remained with complete series of measurements and sufficient data quality. During day 1, an increase in absolute fetal heart rate variability values was seen. During day 2, a decrease in these values was seen. All trends indicate to return to pre-medication values on day 3. Normalised high- and low-frequency power show little changes during the study period. The changes in fetal heart rate variability following betamethasone administration show the same pattern when calculated by spectral analysis of the fetal electrocardiogram, as when calculated by cardiotocography. Since normalised spectral values show little changes, the influence of autonomic modulation seems minor. Copyright © 2018 Elsevier B.V. All rights reserved.

Iodine intake by adult residents of a farming area in Iwate Prefecture, Japan, and the accuracy of estimated iodine intake calculated using the Standard Tables of Food Composition in Japan.

PubMed

Nakatsuka, Haruo; Chiba, Keiko; Watanabe, Takao; Sawatari, Hideyuki; Seki, Takako

2016-11-01

Iodine intake by adults in farming districts in Northeastern Japan was evaluated by two methods: (1) government-approved food composition tables based calculation and (2) instrumental measurement. The correlation between these two values and a regression model for the calibration of calculated values was presented. Iodine intake was calculated, using the values in the Japan Standard Tables of Food Composition (FCT), through the analysis of duplicate samples of complete 24-h food consumption for 90 adult subjects. In cases where the value for iodine content was not available in the FCT, it was assumed to be zero for that food item (calculated values). Iodine content was also measured by ICP-MS (measured values). Calculated and measured values rendered geometric means (GM) of 336 and 279 μg/day, respectively. There was no statistically significant (p > 0.05) difference between calculated and measured values. The correlation coefficient was 0.646 (p < 0.05). With this high correlation coefficient, a simple regression line can be applied to estimate measured value from calculated value. A survey of the literature suggests that the values in this study were similar to values that have been reported to date for Japan, and higher than those for other countries in Asia. Iodine intake of Japanese adults was 336 μg/day (GM, calculated) and 279 μg/day (GM, measured). Both values correlated so well, with a correlation coefficient of 0.646, that a regression model (Y = 130.8 + 1.9479X, where X and Y are measured and calculated values, respectively) could be used to calibrate calculated values.

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.

Impact of nuclear data uncertainty on safety calculations for spent nuclear fuel geological disposal

NASA Astrophysics Data System (ADS)

Herrero, J. J.; Rochman, D.; Leray, O.; Vasiliev, A.; Pecchia, M.; Ferroukhi, H.; Caruso, S.

2017-09-01

In the design of a spent nuclear fuel disposal system, one necessary condition is to show that the configuration remains subcritical at time of emplacement but also during long periods covering up to 1,000,000 years. In the context of criticality safety applying burn-up credit, k-eff eigenvalue calculations are affected by nuclear data uncertainty mainly in the burnup calculations simulating reactor operation and in the criticality calculation for the disposal canister loaded with the spent fuel assemblies. The impact of nuclear data uncertainty should be included in the k-eff value estimation to enforce safety. Estimations of the uncertainty in the discharge compositions from the CASMO5 burn-up calculation phase are employed in the final MCNP6 criticality computations for the intact canister configuration; in between, SERPENT2 is employed to get the spent fuel composition along the decay periods. In this paper, nuclear data uncertainty was propagated by Monte Carlo sampling in the burn-up, decay and criticality calculation phases and representative values for fuel operated in a Swiss PWR plant will be presented as an estimation of its impact.

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.

Turboexpander calculations using a generalized equation of state correlation

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

Han, M.S.; Starling, K.E.

1975-01-01

A generalized method for predicting the thermodynamic properties of natural gas fluids has been developed and tested. The results of several comparisons between thermodynamic property values predicted by the method and experimental data are presented. Comparisons of predicted and experimental vapor-liquid equilibrium are presented. These comparisons indicate that the generalized correlation can be used to predict many thermodynamic properties of natural gas and LNG. Turboexpander calculations are presented to show the utility of the generalized correlation for process design calculations.

The Effects of Hydration on Protein of Azurin using Coarse-Grained Method and The Free-Energy Analysis

NASA Astrophysics Data System (ADS)

Fitrasari, Dian; Purqon, Acep

2017-07-01

Proteins play important roles in body metabolism. However, to reveal hydration effects, it is cost computing especially for all-atom calculation. Coarse-grained method is one of potential solution to reduce the calculation and computable in longer timescale. Furthermore, the protein of Azurin is interesting protein and potentially applicable to cancer medicine for the stability property reason. We investigate the effects of hydration on Azurin, the conformation and the stabilities. Furthermore, we analyze the free-energy of the conformation system to find the favorable structure using free energy perturbation (FEP) calculation. Our calculation results show that free energy value of azurin is -136.9 kJ/mol. It shows a good agreement with experimental results with relative error index remained at 0.07%.

The calculations of small molecular conformation energy differences by density functional method

NASA Astrophysics Data System (ADS)

Topol, I. A.; Burt, S. K.

1993-03-01

The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

A Method for Calculating Transient Surface Temperatures and Surface Heating Rates for High-Speed Aircraft

NASA Technical Reports Server (NTRS)

Quinn, Robert D.; Gong, Leslie

2000-01-01

This report describes a method that can calculate transient aerodynamic heating and transient surface temperatures at supersonic and hypersonic speeds. This method can rapidly calculate temperature and heating rate time-histories for complete flight trajectories. Semi-empirical theories are used to calculate laminar and turbulent heat transfer coefficients and a procedure for estimating boundary-layer transition is included. Results from this method are compared with flight data from the X-15 research vehicle, YF-12 airplane, and the Space Shuttle Orbiter. These comparisons show that the calculated values are in good agreement with the measured flight data.

Development and application of a novel metric to assess effectiveness of biomedical data

PubMed Central

Bloom, Gregory C; Eschrich, Steven; Hang, Gang; Schabath, Matthew B; Bhansali, Neera; Hoerter, Andrew M; Morgan, Scott; Fenstermacher, David A

2013-01-01

Objective Design a metric to assess the comparative effectiveness of biomedical data elements within a study that incorporates their statistical relatedness to a given outcome variable as well as a measurement of the quality of their underlying data. Materials and methods The cohort consisted of 874 patients with adenocarcinoma of the lung, each with 47 clinical data elements. The p value for each element was calculated using the Cox proportional hazard univariable regression model with overall survival as the endpoint. An attribute or A-score was calculated by quantification of an element's four quality attributes; Completeness, Comprehensiveness, Consistency and Overall-cost. An effectiveness or E-score was obtained by calculating the conditional probabilities of the p-value and A-score within the given data set with their product equaling the effectiveness score (E-score). Results The E-score metric provided information about the utility of an element beyond an outcome-related p value ranking. E-scores for elements age-at-diagnosis, gender and tobacco-use showed utility above what their respective p values alone would indicate due to their relative ease of acquisition, that is, higher A-scores. Conversely, elements surgery-site, histologic-type and pathological-TNM stage were down-ranked in comparison to their p values based on lower A-scores caused by significantly higher acquisition costs. Conclusions A novel metric termed E-score was developed which incorporates standard statistics with data quality metrics and was tested on elements from a large lung cohort. Results show that an element's underlying data quality is an important consideration in addition to p value correlation to outcome when determining the element's clinical or research utility in a study. PMID:23975264

Evaluation of Soft Tissue Sarcoma Tumors Electrical Conductivity Anisotropy Using Diffusion Tensor Imaging for Numerical Modeling on Electroporation.

PubMed

Ghazikhanlou-Sani, K; Firoozabadi, S M P; Agha-Ghazvini, L; Mahmoodzadeh, H

2016-06-01

There is many ways to assessing the electrical conductivity anisotropy of a tumor. Applying the values of tissue electrical conductivity anisotropy is crucial in numerical modeling of the electric and thermal field distribution in electroporation treatments. This study aims to calculate the tissues electrical conductivity anisotropy in patients with sarcoma tumors using diffusion tensor imaging technique. A total of 3 subjects were involved in this study. All of patients had clinically apparent sarcoma tumors at the extremities. The T1, T2 and DTI images were performed using a 3-Tesla multi-coil, multi-channel MRI system. The fractional anisotropy (FA) maps were performed using the FSL (FMRI software library) software regarding the DTI images. The 3D matrix of the FA maps of each area (tumor, normal soft tissue and bone/s) was reconstructed and the anisotropy matrix was calculated regarding to the FA values. The mean FA values in direction of main axis in sarcoma tumors were ranged between 0.475-0.690.  With assumption of isotropy of the electrical conductivity, the FA value of electrical conductivity at each X, Y and Z coordinate axes would be equal to 0.577. The gathered results showed that there is a mean error band of 20% in electrical conductivity, if the electrical conductivity anisotropy not concluded at the calculations. The comparison of FA values showed that there is a significant statistical difference between the mean FA value of tumor and normal soft tissues (P<0.05). DTI is a feasible technique for the assessment of electrical conductivity anisotropy of tissues.  It is crucial to quantify the electrical conductivity anisotropy data of tissues for numerical modeling of electroporation treatments.

Music, Pandas, and Muggers: On the Affective Psychology of Value

ERIC Educational Resources Information Center

Hsee, Christopher K.; Rottenstreich, Yuval

2004-01-01

This research investigated the relationship between the magnitude or scope of a stimulus and its subjective value by contrasting 2 psychological processes that may be used to construct preferences: valuation by feeling and valuation by calculation. The results show that when people rely on feeling, they are sensitive to the presence or absence of…

19 CFR 351.403 - Sales used in calculating normal value; transactions between affiliated parties.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 3 2010-04-01 2010-04-01 false Sales used in calculating normal value... ADMINISTRATION, DEPARTMENT OF COMMERCE ANTIDUMPING AND COUNTERVAILING DUTIES Calculation of Export Price, Constructed Export Price, Fair Value, and Normal Value § 351.403 Sales used in calculating normal value...

Tritium as tracer of groundwater pollution extension: case study of Andralanitra landfill site, Antananarivo-Madagascar

NASA Astrophysics Data System (ADS)

Ramaroson, Voahirana; Rakotomalala, Christian Ulrich; Rajaobelison, Joel; Fareze, Lahimamy Paul; Razafitsalama, Falintsoa A.; Rasolofonirina, Mamiseheno

2018-05-01

This study aims to understand the extension of groundwater pollution downstream of a landfill, Andralanitra-Antananarivo-Madagascar. Twenty-one samples, composed of dug well waters, spring waters, river, and lake, were measured in stable isotopes ( δ 2H, δ 18O) and tritium. Results showed that only two dug well waters, collected at the immediate vicinity of the landfill, have high tritium activities (22.82 TU and 10.43 TU), probably of artificial origin. Both upstream and further downstream of the landfill, tritium activities represent natural source, with values varying from 0.17 TU to 1.46 TU upstream and from 0.88 TU to 1.88 TU further downstream. Stable isotope data suggest that recharge occurs through infiltration of slightly evaporated rainfall. Using the radioactive decay equation, the calculated tracer ages related to two recent ground water samples collected down gradient of the landfill lay between [8-15] years and [4-7] years, taking into account the uncertainty of tritium measurements. For the calculation, a value of 2.36 TU was taken as A o. The latter was estimated based on similarity between stable isotope compositions of nearby spring and dug well waters as well as tritium activities of the local precipitation. Calculation of the tritium activities from the contaminated water point having 22.82 TU to further downstream using the calculated tracer ages showed values of one order of magnitude higher than the measured values. The absence of hydrological connection from the contaminated water point to further downstream the landfill would explain the lower tritium activities measured. Groundwater pollution seems to be limited to the closest proximity of the landfill.

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

PubMed

Phillips, Jordan J; Peralta, Juan E

2012-09-11

Semilocal functionals generally yield poor magnetic exchange couplings for transition-metal complexes, typically overpredicting in magnitude the experimental values. Here we show that semilocal functionals evaluated nonself-consistently on densities from hybrid functionals can yield magnetic exchange couplings that are greatly improved with respect to their self-consistent semilocal values. Furthermore, when semilocal functionals are evaluated nonself-consistently on densities from a "half-and-half" hybrid, their errors with respect to experimental values can actually be lower than those from self-consistent calculations with standard hybrid functionals such as PBEh or TPSSh. This illustrates that despite their notoriously poor performance for exchange couplings, for many systems semilocal functionals are capable of delivering accurate relative energies for magnetic states provided that their electron delocalization error is corrected. However, while self-consistent calculations with hybrids uniformly improve results for all complexes, evaluating nonself-consistently with semilocal functionals does not give a balanced improvement for both ferro- and antiferromagnetically coupled complexes, indicating that there is more at play with the overestimation problem than simply the delocalization error. Additionally, we show that for some systems the conventional wisdom of choice of exchange functional mattering more than correlation does not hold. This combined with results from the nonself-consistent calculations provide insight on clarifying the relative roles of exchange, correlation, and delocalization in calculating magnetic exchange coupling parameters in Kohn-Sham Density Functional Theory.

MRI T2 Mapping of the Knee Articular Cartilage Using Different Acquisition Sequences and Calculation Methods at 1.5 Tesla.

PubMed

Mars, Mokhtar; Bouaziz, Mouna; Tbini, Zeineb; Ladeb, Fethi; Gharbi, Souha

2018-06-12

This study aims to determine how Magnetic Resonance Imaging (MRI) acquisition techniques and calculation methods affect T2 values of knee cartilage at 1.5 Tesla and to identify sequences that can be used for high-resolution T2 mapping in short scanning times. This study was performed on phantom and twenty-nine patients who underwent MRI of the knee joint at 1.5 Tesla. The protocol includes T2 mapping sequences based on Single Echo Spin Echo (SESE), Multi-Echo Spin Echo (MESE), Fast Spin Echo (FSE) and Turbo Gradient Spin Echo (TGSE). The T2 relaxation times were quantified and evaluated using three calculation methods (MapIt, Syngo Offline and monoexponential fit). Signal to Noise Ratios (SNR) were measured in all sequences. All statistical analyses were performed using the t-test. The average T2 values in phantom were 41.7 ± 13.8 ms for SESE, 43.2 ± 14.4 ms for MESE, 42.4 ± 14.1 ms for FSE and 44 ± 14.5 ms for TGSE. In the patient study, the mean differences were 6.5 ± 8.2 ms, 7.8 ± 7.6 ms and 8.4 ± 14.2 ms for MESE, FSE and TGSE compared to SESE respectively; these statistical results were not significantly different (p > 0.05). The comparison between the three calculation methods showed no significant difference (p > 0.05). t-Test showed no significant difference between SNR values for all sequences. T2 values depend not only on the sequence type but also on the calculation method. None of the sequences revealed significant differences compared to the SESE reference sequence. TGSE with its short scanning time can be used for high-resolution T2 mapping. ©2018The Author(s). Published by S. Karger AG, Basel.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

The structural, morphological and thermal properties of grafted pH-sensitive interpenetrating highly porous polymeric composites of sodium alginate/acrylic acid copolymers for controlled delivery of diclofenac potassium.

PubMed

Jalil, Aamir; Khan, Samiullah; Naeem, Fahad; Haider, Malik Suleman; Sarwar, Shoaib; Riaz, Amna; Ranjha, Nazar Muhammad

2017-01-01

In present investigation new formulations of Sodium Alginate/Acrylic acid hydrogels with high porous structure were synthesized by free radical polymerization technique for the controlled drug delivery of analgesic agent to colon. Many structural parameters like molecular weight between crosslinks ( M c ), crosslink density ( M r ), volume interaction parameter ( v 2, s ), Flory Huggins water interaction parameter and diffusion coefficient ( Q ) were calculated. Water uptake studies was conducted in different USP phosphate buffer solutions. All samples showed higher swelling ratio with increasing pH values because of ionization of carboxylic groups at higher pH values. Porosity and gel fraction of all the samples were calculated. New selected samples were loaded with the model drug (diclofenac potassium).The amount of drug loaded and released was determined and it was found that all the samples showed higher release of drug at higher pH values. Release of diclofenac potassium was found to be dependent on the ratio of sodium alginate/acrylic acid, EGDMA and pH of the medium. Experimental data was fitted to various model equations and corresponding parameters were calculated to study the release mechanism. The Structural, Morphological and Thermal Properties of interpenetrating hydrogels were studied by FTIR, XRD, DSC, and SEM.

Early Dose Response to Yttrium-90 Microsphere Treatment of Metastatic Liver Cancer by a Patient-Specific Method Using Single Photon Emission Computed Tomography and Positron Emission Tomography

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

Campbell, Janice M.; Department of Radiation Oncology, Wayne State University, Detroit, MI; Wong, C. Oliver

2009-05-01

Purpose: To evaluate a patient-specific single photon emission computed tomography (SPECT)-based method of dose calculation for treatment planning of yttrium-90 ({sup 90}Y) microsphere selective internal radiotherapy (SIRT). Methods and Materials: Fourteen consecutive {sup 90}Y SIRTs for colorectal liver metastasis were retrospectively analyzed. Absorbed dose to tumor and normal liver tissue was calculated by partition methods with two different tumor/normal liver vascularity ratios: an average 3:1 and a patient-specific ratio derived from pretreatment technetium-99m macroaggregated albumin SPECT. Tumor response was quantitatively evaluated from fluorine-18 fluoro-2-deoxy-D-glucose positron emission tomography scans. Results: Positron emission tomography showed a significant decrease in total tumor standardizedmore » uptake value (average, 52%). There was a significant difference in the tumor absorbed dose between the average and specific methods (p = 0.009). Response vs. dose curves fit by linear and linear-quadratic modeling showed similar results. Linear fit r values increased for all tumor response parameters with the specific method (+0.20 for mean standardized uptake value). Conclusion: Tumor dose calculated with the patient-specific method was more predictive of response in liver-directed {sup 90}Y SIRT.« less

A battery power model for the EUVE spacecraft

NASA Technical Reports Server (NTRS)

Yen, Wen L.; Littlefield, Ronald G.; Mclean, David R.; Tuchman, Alan; Broseghini, Todd A.; Page, Brenda J.

1993-01-01

This paper describes a battery power model that has been developed to simulate and predict the behavior of the 50 ampere-hour nickel-cadmium battery that supports the Extreme Ultraviolet Explorer (EUVE) spacecraft in its low Earth orbit. First, for given orbit, attitude, solar array panel and spacecraft load data, the model calculates minute-by-minute values for the net power available for charging the battery for a user-specified time period (usually about two weeks). Next, the model is used to calculate minute-by-minute values for the battery voltage, current and state-of-charge for the time period. The model's calculations are explained for its three phases: sunrise charging phase, constant voltage phase, and discharge phase. A comparison of predicted model values for voltage, current and state-of-charge with telemetry data for a complete charge-discharge cycle shows good correlation. This C-based computer model will be used by the EUVE Flight Operations Team for various 'what-if' scheduling analyses.

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

Kang, S; Suh, T; Chung, J

Purpose: The purpose of this study is to evaluate the dosimetric and radiobiological impact of Acuros XB (AXB) and Anisotropic Analytic Algorithm (AAA) dose calculation algorithms on prostate stereotactic body radiation therapy plans with both conventional flattened (FF) and flattening-filter free (FFF) modes. Methods: For thirteen patients with prostate cancer, SBRT planning was performed using 10-MV photon beam with FF and FFF modes. The total dose prescribed to the PTV was 42.7 Gy in 7 fractions. All plans were initially calculated using AAA algorithm in Eclipse treatment planning system (11.0.34), and then were re-calculated using AXB with the same MUsmore » and MLC files. The four types of plans for different algorithms and beam energies were compared in terms of homogeneity and conformity. To evaluate the radiobiological impact, the tumor control probability (TCP) and normal tissue complication probability (NTCP) calculations were performed. Results: For PTV, both calculation algorithms and beam modes lead to comparable homogeneity and conformity. However, the averaged TCP values in AXB plans were always lower than in AAA plans with an average difference of 5.3% and 6.1% for 10-MV FFF and FF beam, respectively. In addition, the averaged NTCP values for organs at risk (OARs) were comparable. Conclusion: This study showed that prostate SBRT plan were comparable dosimetric results with different dose calculation algorithms as well as delivery beam modes. For biological results, even though NTCP values for both calculation algorithms and beam modes were similar, AXB plans produced slightly lower TCP compared to the AAA plans.« less

An Improved Shock Model for Bare and Covered Explosives

NASA Astrophysics Data System (ADS)

Scholtes, Gert; Bouma, Richard

2017-06-01

TNO developed a toolbox to estimate the probability of a violent event on a ship or other platform, when the munition bunker is hit by e.g. a bullet or fragment from a missile attack. To obtain the proper statistical output, several millions of calculations are needed to obtain a reliable estimate. Because millions of different scenarios have to be calculated, hydrocode calculations cannot be used for this type of application, but a fast and good engineering solutions is needed. At this moment the Haskins and Cook-model is used for this purpose. To obtain a better estimate for covered explosives and munitions, TNO has developed a new model which is a combination of the shock wave model at high pressure, as described by Haskins and Cook, in combination with the expanding shock wave model of Green. This combined model gives a better fit with the experimental values for explosives response calculations, using the same critical energy fluence values for covered as well as for bare explosives. In this paper the theory is explained and results of the calculations for several bare and covered explosives will be presented. To show this, the results will be compared with the experimental values from literature for composition B, Composition B-3 and PBX-9404.

Laser Beam and Resonator Calculations on Desktop Computers.

NASA Astrophysics Data System (ADS)

Doumont, Jean-Luc

There is a continuing interest in the design and calculation of laser resonators and optical beam propagation. In particular, recently, interest has increased in developing concepts such as one-sided unstable resonators, supergaussian reflectivity profiles, diode laser modes, beam quality concepts, mode competition, excess noise factors, and nonlinear Kerr lenses. To meet these calculation needs, I developed a general-purpose software package named PARAXIA ^{rm TM}, aimed at providing optical scientists and engineers with a set of powerful design and analysis tools that provide rapid and accurate results and are extremely easy to use. PARAXIA can handle separable paraxial optical systems in cartesian or cylindrical coordinates, including complex-valued and misaligned ray matrices, with full diffraction effects between apertures. It includes the following programs:. ABCD provides complex-valued ray-matrix and gaussian -mode analyses for arbitrary paraxial resonators and optical systems, including astigmatism and misalignment in each element. This program required that I generalize the theory of gaussian beam propagation to the case of an off-axis gaussian beam propagating through a misaligned, complex -valued ray matrix. FRESNEL uses FFT and FHT methods to propagate an arbitrary wavefront through an arbitrary paraxial optical system using Huygens' integral in rectangular or radial coordinates. The wavefront can be multiplied by an arbitrary mirror profile and/or saturable gain sheet on each successive propagation through the system. I used FRESNEL to design a one-sided negative-branch unstable resonator for a free -electron laser, and to show how a variable internal aperture influences the mode competition and beam quality in a stable cavity. VSOURCE implements the virtual source analysis to calculate eigenvalues and eigenmodes for unstable resonators with both circular and rectangular hard-edged mirrors (including misaligned rectangular systems). I used VSOURCE to show the validity of the virtual source approach (by comparing its results to those of FRESNEL), to study the properties of hard-edged unstable resonators, and to obtain numerical values of the excess noise factors in such resonators. VRM carries out mode calculations for gaussian variable-reflectivity-mirror lasers. It implements complicated analytical results that I derived to point out the large numerical value of the excess noise factor in geometrically unstable resonators.

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

Modeling photovoltaic performance in periodic patterned colloidal quantum dot solar cells.

PubMed

Fu, Yulan; Dinku, Abay G; Hara, Yukihiro; Miller, Christopher W; Vrouwenvelder, Kristina T; Lopez, Rene

2015-07-27

Colloidal quantum dot (CQD) solar cells have attracted tremendous attention mostly due to their wide absorption spectrum window and potentially low processability cost. The ultimate efficiency of CQD solar cells is highly limited by their high trap state density. Here we show that the overall device power conversion efficiency could be improved by employing photonic structures that enhance both charge generation and collection efficiencies. By employing a two-dimensional numerical model, we have calculated the characteristics of patterned CQD solar cells based of a simple grating structure. Our calculation predicts a power conversion efficiency as high as 11.2%, with a short circuit current density of 35.2 mA/cm2, a value nearly 1.5 times larger than the conventional flat design, showing the great potential value of patterned quantum dot solar cells.

Fesbnd X (X = B, N) binary compounds: First-principles calculations of electronic structures, theoretic hardness and magnetic properties

NASA Astrophysics Data System (ADS)

Hui, Liangliang; Xie, Zhongjing; Li, Chunmei; Chen, Zhi-Qian

2018-04-01

The first-principles calculations are implemented to investigate the electronic structures, theoretic hardness and magnetic properties of iron borides and nitrides with four different crystal systems containing hexagonal (FeB2, ε-Fe3N), tetragonal (Fe2B, α″-Fe16N2), orthorhombic (α-FeB, θ-Fe3B, ζ-Fe2N), and cubic (zb-FeN, rs-FeN, γ‧-Fe4N, γ-Fe23B6) phase. The calculated lattice parameters using RPBE meet well with the experimental results. The cohesive energy and formation enthalpy values indicate the Fesbnd X (X = B, N) binary compounds are thermodynamically stable. Meanwhile, the h-FeB2 is most difficult phase for experimental synthesis among these interstitial compounds. Moreover, magnetic properties are discussed and show that the mean magnetic moments of o-Fe3B and c-Fe23B6 with the values of 2.227 μB and 2.256 μB per iron atom are approaching to that of pure iron (2.32 μB) while the c-Fe4N and t-Fe16N2 with the values of 2.51 and 2.48 μB are beyond that of pure α-Fe. The c-FeN phase shows nonmagnetic in zb-style while rs-type shows antiferromagnetic with a value of 2.52 μB. Furthermore, the average bonding length and Mulliken population combined with electronic structures are also analysed in this paper which provide that strong Fesbnd X and Xsbnd X covalent bonds are responsible for high hardness. Finally, the theoretic hardness of Xsbnd X, Fesbnd X and Fesbnd Fe bonds is predicted by semi empirical hardness theory.

On the impacts of computing daily temperatures as the average of the daily minimum and maximum temperatures

NASA Astrophysics Data System (ADS)

Villarini, Gabriele; Khouakhi, Abdou; Cunningham, Evan

2017-12-01

Daily temperature values are generally computed as the average of the daily minimum and maximum observations, which can lead to biases in the estimation of daily averaged values. This study examines the impacts of these biases on the calculation of climatology and trends in temperature extremes at 409 sites in North America with at least 25 years of complete hourly records. Our results show that the calculation of daily temperature based on the average of minimum and maximum daily readings leads to an overestimation of the daily values of 10+ % when focusing on extremes and values above (below) high (low) thresholds. Moreover, the effects of the data processing method on trend estimation are generally small, even though the use of the daily minimum and maximum readings reduces the power of trend detection ( 5-10% fewer trends detected in comparison with the reference data).

Variations in algorithm implementation among quantitative texture analysis software packages

NASA Astrophysics Data System (ADS)

Foy, Joseph J.; Mitta, Prerana; Nowosatka, Lauren R.; Mendel, Kayla R.; Li, Hui; Giger, Maryellen L.; Al-Hallaq, Hania; Armato, Samuel G.

2018-02-01

Open-source texture analysis software allows for the advancement of radiomics research. Variations in texture features, however, result from discrepancies in algorithm implementation. Anatomically matched regions of interest (ROIs) that captured normal breast parenchyma were placed in the magnetic resonance images (MRI) of 20 patients at two time points. Six first-order features and six gray-level co-occurrence matrix (GLCM) features were calculated for each ROI using four texture analysis packages. Features were extracted using package-specific default GLCM parameters and using GLCM parameters modified to yield the greatest consistency among packages. Relative change in the value of each feature between time points was calculated for each ROI. Distributions of relative feature value differences were compared across packages. Absolute agreement among feature values was quantified by the intra-class correlation coefficient. Among first-order features, significant differences were found for max, range, and mean, and only kurtosis showed poor agreement. All six second-order features showed significant differences using package-specific default GLCM parameters, and five second-order features showed poor agreement; with modified GLCM parameters, no significant differences among second-order features were found, and all second-order features showed poor agreement. While relative texture change discrepancies existed across packages, these differences were not significant when consistent parameters were used.

Synthesis, structure, theoretical and experimental in vitro antioxidant/pharmacological properties of α-aryl, N-alkyl nitrones, as potential agents for the treatment of cerebral ischemia.

PubMed

Samadi, Abdelouahid; Soriano, Elena; Revuelta, Julia; Valderas, Carolina; Chioua, Mourad; Garrido, Ignacio; Bartolomé, Begoña; Tomassolli, Isabelle; Ismaili, Lhassane; González-Lafuente, Laura; Villarroya, Mercedes; García, Antonio G; Oset-Gasque, María J; Marco-Contelles, José

2011-01-15

The synthesis, structure, theoretical and experimental in vitro antioxidant properties using the DPPH, ORAC, and benzoic acid, as well as preliminary in vitro pharmacological activities of (Z)-α-aryl and heteroaryl N-alkyl-nitrones 6-15, 18, 19, 21, and 23, is reported. In the in vitro antioxidant activity, for the DPPH radical test, only nitrones bearing free phenol groups gave the best RSA (%) values, nitrones 13 and 14 showing the highest values in this assay. In the ORAC analysis, the most potent radical scavenger was nitrone indole 21, followed by the N-benzyl benzene-type nitrones 10 and 15. Interestingly enough, the archetypal nitrone 7 (PBN) gave a low RSA value (1.4%) in the DPPH test, or was inactive in the ORAC assay. Concerning the ability to scavenge the hydroxyl radical, all the nitrones studied proved active in this experiment, showing high values in the 94-97% range, the most potent being nitrone 14. The theoretical calculations for the prediction of the antioxidant power, and the potential of ionization confirm that nitrones 9 and 10 are among the best compounds in electron transfer processes, a result that is also in good agreement with the experimental values in the DPPH assay. The calculated energy values for the reaction of ROS (hydroxyl, peroxyl) with the nitrones predict that the most favourable adduct-spin will take place between nitrones 9, 10, and 21, a fact that would be in agreement with their experimentally observed scavenger ability. The in vitro pharmacological analysis showed that the neuroprotective profile of the target molecules was in general low, with values ranging from 0% to 18.7%, in human neuroblastoma cells stressed with a mixture of rotenone/oligomycin-A, being nitrones 18, and 6-8 the most potent, as they show values in the range 24-18.4%. Crown Copyright © 2010. Published by Elsevier Ltd. All rights reserved.

[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.

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.

21 CFR 868.1890 - Predictive pulmonary-function value calculator.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Predictive pulmonary-function value calculator. 868.1890 Section 868.1890 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN... pulmonary-function value calculator. (a) Identification. A predictive pulmonary-function value calculator is...

21 CFR 868.1890 - Predictive pulmonary-function value calculator.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Predictive pulmonary-function value calculator. 868.1890 Section 868.1890 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN... pulmonary-function value calculator. (a) Identification. A predictive pulmonary-function value calculator is...

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.

Density functional theory studies on molecular structure and vibrational spectra of NLO crystal L-phenylalanine phenylalanium nitrate for THz application

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Hubert Joe, I.; Rastogi, V. K.

2011-12-01

Molecular structure, FT-IR and Raman spectra of L-phenylalanine phenylalanium nitrate have been investigated using density functional theory calculation. The polarizability and hyperpolarizability value of the crystal is also calculated. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Simultaneous activation of ring C sbnd C stretching modes shows the non-centrosymmetric symmetry. Terahertz time-domain spectroscopy has been used to detect the absorption spectra in the frequency range from 0.05 to 1.3 THz. Theoretically predicted β value exhibits the high nonlinear optical activity.

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

Conversion of ICRP male reference phantom to polygon-surface phantom

NASA Astrophysics Data System (ADS)

Yeom, Yeon Soo; Han, Min Cheol; Kim, Chan Hyeong; Jeong, Jong Hwi

2013-10-01

The International Commission on Radiological Protection (ICRP) reference phantoms, developed based on computed tomography images of human bodies, provide much more realism of human anatomy than the previously used MIRD5 (Medical Internal Radiation Dose) mathematical phantoms. It has been, however, realized that the ICRP reference phantoms have some critical limitations showing a considerable amount of holes for the skin and wall organs mainly due to the nature of voxels of which the phantoms are made, especially due to their low voxel resolutions. To address this problem, we are planning to develop the polygon-surface version of ICRP reference phantoms by directly converting the ICRP reference phantoms (voxel phantoms) to polygon-surface phantoms. The objective of this preliminary study is to see if it is indeed possible to construct the high-quality polygon-surface phantoms based on the ICRP reference phantoms maintaining identical organ morphology and also to identify any potential issues, and technologies to address these issues, in advance. For this purpose, in the present study, the ICRP reference male phantom was roughly converted to a polygon-surface phantom. Then, the constructed phantom was implemented in Geant4, Monte Carlo particle transport code, for dose calculations, and the calculated dose values were compared with those of the original ICRP reference phantom to see how much the calculated dose values are sensitive to the accuracy of the conversion process. The results of the present study show that it is certainly possible to convert the ICRP reference phantoms to surface phantoms with enough accuracy. In spite of using relatively less resources (<2 man-months), we were able to construct the polygon-surface phantom with the organ masses perfectly matching the ICRP reference values. The analysis of the calculated dose values also implies that the dose values are indeed not very sensitive to the detailed morphology of the organ models in the phantom for highly penetrating radiations such as photons and neutrons. The results of the electron beams, on the other hand, show that the dose values of the polygon-surface phantom are higher by a factor of 2-5 times than those of the ICRP reference phantom for the skin and wall organs which have large holes due to low voxel resolution. The results demonstrate that the ICRP reference phantom could provide significantly unreasonable dose values to thin or wall organs especially for weakly penetrating radiations. Therefore, when compared to the original ICRP reference phantoms, it is believed that the polygon-surface version of ICRP reference phantoms properly developed will not only provide the same or similar dose values (say, difference <5 or 10%) for highly penetrating radiations, but also provide correct dose values for the weakly penetrating radiations such as electrons and other charged particles.

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.

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.

A revised version of Graphic Normative Analysis Program (GNAP) with examples of petrologic problem solving

USGS Publications Warehouse

Stuckless, J.S.; VanTrump, G.

1979-01-01

A revised version of Graphic Normative Analysis Program (GNAP) has been developed to allow maximum flexibility in the evaluation of chemical data by the occasional computer user. GNAP calculates ClPW norms, Thornton and Tuttle's differentiation index, Barth's cations, Niggli values and values for variables defined by the user. Calculated values can be displayed graphically in X-Y plots or ternary diagrams. Plotting can be done on a line printer or Calcomp plotter with either weight percent or mole percent data. Modifications in the original program give the user some control over normative calculations for each sample. The number of user-defined variables that can be created from the data has been increased from ten to fifteen. Plotting and calculations can be based on the original data, data adjusted to sum to 100 percent, or data adjusted to sum to 100 percent without water. Analyses for which norms were previously not computable are now computed with footnotes that show excesses or deficiencies in oxides (or volatiles) not accounted for by the norm. This report contains a listing of the computer program, an explanation of the use of the program, and the two sample problems.

Stochastic local operations and classical communication (SLOCC) and local unitary operations (LU) classifications of n qubits via ranks and singular values of the spin-flipping matrices

NASA Astrophysics Data System (ADS)

Li, Dafa

2018-06-01

We construct ℓ -spin-flipping matrices from the coefficient matrices of pure states of n qubits and show that the ℓ -spin-flipping matrices are congruent and unitary congruent whenever two pure states of n qubits are SLOCC and LU equivalent, respectively. The congruence implies the invariance of ranks of the ℓ -spin-flipping matrices under SLOCC and then permits a reduction of SLOCC classification of n qubits to calculation of ranks of the ℓ -spin-flipping matrices. The unitary congruence implies the invariance of singular values of the ℓ -spin-flipping matrices under LU and then permits a reduction of LU classification of n qubits to calculation of singular values of the ℓ -spin-flipping matrices. Furthermore, we show that the invariance of singular values of the ℓ -spin-flipping matrices Ω 1^{(n)} implies the invariance of the concurrence for even n qubits and the invariance of the n-tangle for odd n qubits. Thus, the concurrence and the n-tangle can be used for LU classification and computing the concurrence and the n-tangle only performs additions and multiplications of coefficients of states.

Implementation of total focusing method for phased array ultrasonic imaging on FPGA

NASA Astrophysics Data System (ADS)

Guo, JianQiang; Li, Xi; Gao, Xiaorong; Wang, Zeyong; Zhao, Quanke

2015-02-01

This paper describes a multi-FPGA imaging system dedicated for the real-time imaging using the Total Focusing Method (TFM) and Full Matrix Capture (FMC). The system was entirely described using Verilog HDL language and implemented on Altera Stratix IV GX FPGA development board. The whole algorithm process is to: establish a coordinate system of image and divide it into grids; calculate the complete acoustic distance of array element between transmitting array element and receiving array element, and transform it into index value; then index the sound pressure values from ROM and superimpose sound pressure values to get pixel value of one focus point; and calculate the pixel values of all focus points to get the final imaging. The imaging result shows that this algorithm has high SNR of defect imaging. And FPGA with parallel processing capability can provide high speed performance, so this system can provide the imaging interface, with complete function and good performance.

Synthesis, characterization and DFT studies of two new silver(I) complexes with 3,4-lutidine

NASA Astrophysics Data System (ADS)

Soliman, Saied M.; Assem, Rania; Abu-Youssef, Morsy A. M.; Kassem, Taher S.

2015-04-01

The synthesis, characterization and molecular structure of two new Ag(I) complexes with 3,4-lutidine (34lut) have been reported. The [Ag(34lut)3(OAC)]; 1 and [Ag(34lut)2(TFA)]; 2 complexes, where OAC and TFA are acetate and trifluoroacetate respectively, have been characterized using elemental analysis, FTIR, NMR and mass spectra. Their molecular structures were calculated using DFT quantum chemical calculations. Both 1 and 2 were found to have distorted tetrahedral geometry around the Ag(I). The spectroscopic properties of the studied complexes have been calculated using the same level of theory. The Infrared vibrational frequencies of the COO stretches confirmed that the OAC is monodentate in 1 while the TFA is bidentate in 2. The calculated polarizability (α0) and HOMO-LUMO energy gap (ΔE) values indicated that 1 has higher NLO activity than 2. The electronic spectra of these complexes are calculated using the TD-DFT calculations. The calculated 1H NMR chemical shift values using GIAO approach showed good correlations with the experimental data. The interaction energies using the second order perturbation theory have been used to study the different intramolecular charge transfer interactions in the studied complexes. The NBO calculations indicated that both the Agsbnd O bonds are almost identical in 2 but not in 1.

Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory.

PubMed

Gómez-Coca, Silvia; Ruiz, Eliseo

2012-03-07

The magnetic properties of a new family of single-molecule magnet Ni(3)Mn(2) complexes were studied using theoretical methods based on Density Functional Theory (DFT). The first part of this study is devoted to analysing the exchange coupling constants, focusing on the intramolecular as well as the intermolecular interactions. The calculated intramolecular J values were in excellent agreement with the experimental data, which show that all the couplings are ferromagnetic, leading to an S = 7 ground state. The intermolecular interactions were investigated because the two complexes studied do not show tunnelling at zero magnetic field. Usually, this exchange-biased quantum tunnelling is attributed to the presence of intermolecular interactions calculated with the help of theoretical methods. The results indicate the presence of weak intermolecular antiferromagnetic couplings that cannot explain the ferromagnetic value found experimentally for one of the systems. In the second part, the goal is to analyse magnetic anisotropy through the calculation of the zero-field splitting parameters (D and E), using DFT methods including the spin-orbit effect.

A new method for calculating ecological flow: Distribution flow method

NASA Astrophysics Data System (ADS)

Tan, Guangming; Yi, Ran; Chang, Jianbo; Shu, Caiwen; Yin, Zhi; Han, Shasha; Feng, Zhiyong; Lyu, Yiwei

2018-04-01

A distribution flow method (DFM) and its ecological flow index and evaluation grade standard are proposed to study the ecological flow of rivers based on broadening kernel density estimation. The proposed DFM and its ecological flow index and evaluation grade standard are applied into the calculation of ecological flow in the middle reaches of the Yangtze River and compared with traditional calculation method of hydrological ecological flow, method of flow evaluation, and calculation result of fish ecological flow. Results show that the DFM considers the intra- and inter-annual variations in natural runoff, thereby reducing the influence of extreme flow and uneven flow distributions during the year. This method also satisfies the actual runoff demand of river ecosystems, demonstrates superiority over the traditional hydrological methods, and shows a high space-time applicability and application value.

High-Accuracy Finite Element Method: Benchmark Calculations

NASA Astrophysics Data System (ADS)

Gusev, Alexander; Vinitsky, Sergue; Chuluunbaatar, Ochbadrakh; Chuluunbaatar, Galmandakh; Gerdt, Vladimir; Derbov, Vladimir; Góźdź, Andrzej; Krassovitskiy, Pavel

2018-02-01

We describe a new high-accuracy finite element scheme with simplex elements for solving the elliptic boundary-value problems and show its efficiency on benchmark solutions of the Helmholtz equation for the triangle membrane and hypercube.

Paleotemperature reconstruction from mammalian phosphate δ18O records - an alternative view on data processing

NASA Astrophysics Data System (ADS)

Skrzypek, Grzegorz; Sadler, Rohan; Wiśniewski, Andrzej

2017-04-01

The stable oxygen isotope composition of phosphates (δ18O) extracted from mammalian bone and teeth material is commonly used as a proxy for paleotemperature. Historically, several different analytical and statistical procedures for determining air paleotemperatures from the measured δ18O of phosphates have been applied. This inconsistency in both stable isotope data processing and the application of statistical procedures has led to large and unwanted differences between calculated results. This study presents the uncertainty associated with two of the most commonly used regression methods: least squares inverted fit and transposed fit. We assessed the performance of these methods by designing and applying calculation experiments to multiple real-life data sets, calculating in reverse temperatures, and comparing them with true recorded values. Our calculations clearly show that the mean absolute errors are always substantially higher for the inverted fit (a causal model), with the transposed fit (a predictive model) returning mean values closer to the measured values (Skrzypek et al. 2015). The predictive models always performed better than causal models, with 12-65% lower mean absolute errors. Moreover, the least-squares regression (LSM) model is more appropriate than Reduced Major Axis (RMA) regression for calculating the environmental water stable oxygen isotope composition from phosphate signatures, as well as for calculating air temperature from the δ18O value of environmental water. The transposed fit introduces a lower overall error than the inverted fit for both the δ18O of environmental water and Tair calculations; therefore, the predictive models are more statistically efficient than the causal models in this instance. The direct comparison of paleotemperature results from different laboratories and studies may only be achieved if a single method of calculation is applied. Reference Skrzypek G., Sadler R., Wiśniewski A., 2016. Reassessment of recommendations for processing mammal phosphate δ18O data for paleotemperature reconstruction. Palaeogeography, Palaeoclimatology, Palaeoecology 446, 162-167.

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.

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

A rough set-based measurement model study on high-speed railway safety operation.

PubMed

Hu, Qizhou; Tan, Minjia; Lu, Huapu; Zhu, Yun

2018-01-01

Aiming to solve the safety problems of high-speed railway operation and management, one new method is urgently needed to construct on the basis of the rough set theory and the uncertainty measurement theory. The method should carefully consider every factor of high-speed railway operation that realizes the measurement indexes of its safety operation. After analyzing the factors that influence high-speed railway safety operation in detail, a rough measurement model is finally constructed to describe the operation process. Based on the above considerations, this paper redistricts the safety influence factors of high-speed railway operation as 16 measurement indexes which include staff index, vehicle index, equipment index and environment. And the paper also provides another reasonable and effective theoretical method to solve the safety problems of multiple attribute measurement in high-speed railway operation. As while as analyzing the operation data of 10 pivotal railway lines in China, this paper respectively uses the rough set-based measurement model and value function model (one model for calculating the safety value) for calculating the operation safety value. The calculation result shows that the curve of safety value with the proposed method has smaller error and greater stability than the value function method's, which verifies the feasibility and effectiveness.

Mass attenuation coefficient of binderless, pre-treated and tannin-based Rhizophora spp. particleboards using 16.59 - 25.26 keV photon energy range

NASA Astrophysics Data System (ADS)

Mohd Yusof, Mohd Fahmi; Hamid, Puteri Nor Khatijah Abdul; Bauk, Sabar; Hashim, Rokiah; Tajuddin, Abdul Aziz

2015-04-01

The Rhizophora spp. particleboards were fabricated using ≤ 104 µm particle size at three different fabrication methods; binderless, steam pre-treated and tannin-added. The mass attenuation coefficient of Rhizophora spp. particleboards were measured using x-ray fluorescent (XRF) photon from niobium, molybdenum, palladium, silver and tin metal plates that provided photon energy between 16.59 to 25.26 keV. The results were compared to theoretical values for water calculated using photon cross-section database (XCOM).The results showed that all Rhizophora spp. particleboards having mass attenuation coefficient close to calculated XCOM for water. Tannin-added Rizophora spp. particleboard was nearest to calculated XCOM for water with χ2 value of 13.008 followed by binderless Rizophora spp. (25.859) and pre-treated Rizophora spp. (91.941).

Ab initio structures and polarizabilities of sodium clusters

NASA Astrophysics Data System (ADS)

Kronik, Leeor; Vasiliev, Igor; Jain, Manish; Chelikowsky, James R.

2001-09-01

We present quantitative ab initio calculations for Na cluster structures and polarizabilities, for all cluster sizes up to 20 atoms. Our calculations are performed by combining an ab initio core-corrected pseudopotential and a gradient-corrected density functional within a real space approach. We find the cluster bonding to be very floppy and catalog a host of low-energy quasi-degenerate isomers for all second-decade clusters. The existence of these isomers results in a band of polarizability values for each cluster size even at zero temperature. This eliminates any finer structure in the polarizability curve. We further show that the experimental polarizability values are consistently underestimated by calculations at zero temperature. By computing the effects of structure expansion and distortion due to a finite temperature we arrive at a quantitative agreement between theory and experiment.

Impact of uneven sample morphology on mass resolving power in linear MALDI-TOF mass spectrometry: A comprehensive theoretical investigation.

PubMed

Cai, Yi-Hong; Wang, Yi-Sheng

2018-04-01

This work discusses the correlation between the mass resolving power of matrix-assisted laser desorption/ionization time-of-flight mass analyzers and extraction condition with an uneven sample morphology. Previous theoretical calculations show that the optimum extraction condition for flat samples involves an ideal ion source design and extraction delay. A general expression of spectral feature takes into account ion initial velocity, and extraction delay is derived in the current study. The new expression extends the comprehensive calculation to uneven sample surfaces and above 90% Maxell-Boltzmann initial velocity distribution of ions to account for imperfect ionization condition. Calculation shows that the impact of uneven sample surface or initial spatial spread of ions is negligible when the extraction delay is away from the ideal value. When the extraction delay approaches the optimum value, the flight-time topology shows a characteristic curve shape, and the time-domain mass spectral feature broadens with an increase in initial spatial spread of ions. For protonated 2,5-dihydroxybenzoic acid, the mass resolving power obtained from a sample of 3-μm surface roughness is approximately 3.3 times lower than that of flat samples. For ions of m/z 3000 coexpanded with 2,5-dihydroxybenzoic acid, the mass resolving power in the 3-μm surface roughness case only reduces roughly 7%. Comprehensive calculations also show that the mass resolving power of lighter ions is more sensitive to the accuracy of the extraction delay than heavier ions. Copyright © 2018 John Wiley & Sons, Ltd.

Estimation of customer lifetime value of a health insurance with interest rates obeying uniform distribution

NASA Astrophysics Data System (ADS)

Widyawan, A.; Pasaribu, U. S.; Henintyas, Permana, D.

2015-12-01

Nowadays some firms, including insurer firms, think that customer-centric services are better than product-centric ones in terms of marketing. Insurance firms will try to attract as many new customer as possible while maintaining existing customer. This causes the Customer Lifetime Value (CLV) becomes a very important thing. CLV are able to put customer into different segments and calculate the present value of a firm's relationship with its customer. Insurance customer will depend on the last service he or she can get. So if the service is bad now, then customer will not renew his contract though the service is very good at an erlier time. Because of this situation one suitable mathematical model for modeling customer's relationships and calculating their lifetime value is Markov Chain. In addition, the advantages of using Markov Chain Modeling is its high degree of flexibility. In 2000, Pfeifer and Carraway states that Markov Chain Modeling can be used for customer retention situation. In this situation, Markov Chain Modeling requires only two states, which are present customer and former ones. This paper calculates customer lifetime value in an insurance firm with two distinctive interest rates; the constant interest rate and uniform distribution of interest rates. The result shows that loyal customer and the customer who increase their contract value have the highest CLV.

FDTD calculations of SAR for child voxel models in different postures between 10 MHz and 3 GHz.

PubMed

Findlay, R P; Lee, A-K; Dimbylow, P J

2009-08-01

Calculations of specific energy absorption rate (SAR) have been performed on the rescaled NORMAN 7-y-old voxel model and the Electronics and Telecommunications Research Institute (ETRI) child 7-y-old voxel model in the standing arms down, arms up and sitting postures. These calculations were for plane-wave exposure under isolated and grounded conditions between 10 MHz and 3 GHz. It was found that there was little difference at each resonant frequency between the whole-body averaged SAR values calculated for the NORMAN and ETRI 7-y-old models for each of the postures studied. However, when compared with the arms down posture, raising the arms increased the SAR by up to 25%. Electric field values required to produce the International Commission on Non-Ionizing Radiation Protection and Institute of Electrical and Electronic Engineers public basic restriction were calculated, and compared with reference levels for the different child models and postures. These showed that, under certain worst-case exposure conditions, the reference levels may not be conservative.

Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2 by screened exchange

NASA Astrophysics Data System (ADS)

Gillen, Roland; Robertson, John

2011-07-01

We report density functional theory band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2, and CuCrO2. The use of the hybrid functional screened-exchange local density approximation (sX-LDA) leads to considerably improved electronic properties compared to standard LDA and generalized gradient approximation (GGA) approaches. We show that the resulting electronic band gaps compare well with experimental values and previous quasiparticle calculations, and show the correct trends with respect to the atomic number of the cation (Al, Ga, In). The resulting energetic depths of Cu d and O p levels and the valence-band widths are considerable improvements compared to LDA and GGA and are in good agreement with available x-ray photoelectron spectroscopy data. Lastly, we show the calculated imaginary part of the dielectric function for all four systems.

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.

High pressure phase transitions in tetrahedrally coordinated semiconducting compounds

NASA Technical Reports Server (NTRS)

Yu, S. C.; Spain, I. L.; Skelton, E. F.

1978-01-01

New experimental results are reported for structural transitions at high pressure in several III-V compounds and two II-VI compounds. These data, together with earlier results, are then compared with the predictions of model calculations of Van Vechten. Experimental transition pressures are often at variance with calculated values. However, his calculation assumes that the high pressure phase is metallic, with the beta-Sn structure. The present results show that several compounds assume an ionic NaCl structure at high pressure, while others have neither the beta-Sn nor NaCl structure.

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.

Microwave Meat Roasting - A Computer Analysis for Cylindrical Roasts

DTIC Science & Technology

1977-07-01

Temperatures for Various Oven Temperature Settings Table A2. Radiosity Values for Various Oven Temperature Settings Table A3. Radiant Energy Received by...the radiosities Jj, were written for the measured surface temperatures for each oven setting. Using the calculated radiosities , radiant heat...transfer to the roast was calculated by multiplying the difference in radiosities by the shape factor. Appendix A shows the details, and the slopes and

Effects of target fragmentation on evaluation of LET spectra from space radiations: implications for space radiation protection studies

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Wilson, J. W.; Shinn, J. L.; Badavi, F. F.; Badhwar, G. D.

1996-01-01

We present calculations of linear energy transfer (LET) spectra in low earth orbit from galactic cosmic rays and trapped protons using the HZETRN/BRYNTRN computer code. The emphasis of our calculations is on the analysis of the effects of secondary nuclei produced through target fragmentation in the spacecraft shield or detectors. Recent improvements in the HZETRN/BRYNTRN radiation transport computer code are described. Calculations show that at large values of LET (> 100 keV/micrometer) the LET spectra seen in free space and low earth orbit (LEO) are dominated by target fragments and not the primary nuclei. Although the evaluation of microdosimetric spectra is not considered here, calculations of LET spectra support that the large lineal energy (y) events are dominated by the target fragments. Finally, we discuss the situation for interplanetary exposures to galactic cosmic rays and show that current radiation transport codes predict that in the region of high LET values the LET spectra at significant shield depths (> 10 g/cm2 of Al) is greatly modified by target fragments. These results suggest that studies of track structure and biological response of space radiation should place emphasis on short tracks of medium charge fragments produced in the human body by high energy protons and neutrons.

Role of dbnd NOH intermolecular interactions in oxime derivatives via Crystal structure, Hirshfeld surface, PIXELC and DFT calculations

NASA Astrophysics Data System (ADS)

Purushothaman, Gayathri; Thiruvenkatam, Vijay

2017-11-01

Oximes are building block of organic synthesis and they have wide range applications in laboratories, industries, and pharmaceutical as antidotes. Herein we report the crystal structures of oxime derivative Beta-p-Dimethylaminodeoxybenzionoxime (I) and o-Chloro-p-dimethylaminodeoxybenzion (II) the precursor molecule of o-Chloro-p-dimethylaminodeoxybenzionoxime and their intermolecular interactions studies through Hirshfeld surface & 2D-fingerprint plot analysis along with PIXELC and DFT calculations. The packing arrangements in I and II are driven by Osbnd H⋯N and Osbnd H⋯C interactions respectively. The Osbnd H⋯N hydrogen bonding in I facilitates the formation of the dimer with the motif of R (22(6)), whereas in II absence of oxime moiety (dbnd NOH) restricts the dimer formation. The 2D-fingerprint plot shows the close contacts for the intermolecular interactions in I & II. The PIXELC calculation of II suggests Osbnd H⋯C contributes for intermolecular interaction that stabilizes the crystal packing with the total energy value of 60.4 kcal/mol. The DFT calculation using B3LYP with 6-311G (d, p) functional set for both the derivatives shows a small deviation in the benzene ring (I) and chlorobenzene ring (II) with the RMSD value of 0.5095 Å and 0.8472 Å respectively.

Thermoelectric properties of rocksalt ZnO from first-principles calculations

DOE PAGES

Alvarado, Andrew; Attapattu, Jeevake; Zhang, Yi; ...

2015-10-22

Zinc oxide (ZnO) undergoes a pressure-induced structural transition from its normal ambient-pressure wurtzite (WZ) phase to a rocksalt (RS) phase around 10 GPa. A recent experiment shows that the high-pressure RS ZnO phase can be recovered and stabilized at ambient conditions, which raises exciting prospects of expanding the range of properties of ZnO. For a fundamental understanding of the RS ZnO phase, we have performed first-principles calculations to determine its electronic, phonon, and thermodynamic properties at high (20 GPa) and ambient (0 GPa) pressure. Furthermore, we have calculated its electrical and thermal transport properties, which allow an evaluation of itsmore » thermoelectric figure of merit ZT at different temperature and doping levels. Our calculations show that the ambient-pressure RS ZnO phase can reach ZT values of 0.25 to 0.3 under both n-type and p-type doping in a large temperature range of 400 K to 800 K, which is considerably lower than the temperature range of 1400 K to 1600 K where WZ ZnO reaches similar ZT values. Lastly, these results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.« less

Theoretical calculation of CH3F/N2-broadening coefficients and their temperature dependence

NASA Astrophysics Data System (ADS)

Jellali, C.; Maaroufi, N.; Aroui, H.

2018-07-01

Using Robert and Bonamy formalism (with parabolic and exact trajectories) based on the semi-classical impact theory, N2-broadening coefficients of methyl fluoride CH3F were calculated for transitions belonging to the PP-, PQ-, PR-, RP-, RQ- and RR- sub-branches of the ν6 perpendicular band near 8.5 μm. The calculations showed the predominance of the dipole-quadruple interaction. The J and K rotational quantum numbers dependencies of the computed coefficients that are consistent with previous measurements were clearly observed in this study. For a fixed value of J, we noticed a decrease in the broadening coefficients, which was more significant at lower J values. In order to deduce the temperature exponent, the N2-broadening coefficients of CH3F were calculated at various temperatures of atmospheric interest between 183 and 296 K with J ≤ 60 and K ≤ 10. These exponents were, in general, J-dependent and K-independent, except for K close to J.

Verification of ARES transport code system with TAKEDA benchmarks

NASA Astrophysics Data System (ADS)

Zhang, Liang; Zhang, Bin; Zhang, Penghe; Chen, Mengteng; Zhao, Jingchang; Zhang, Shun; Chen, Yixue

2015-10-01

Neutron transport modeling and simulation are central to many areas of nuclear technology, including reactor core analysis, radiation shielding and radiation detection. In this paper the series of TAKEDA benchmarks are modeled to verify the critical calculation capability of ARES, a discrete ordinates neutral particle transport code system. SALOME platform is coupled with ARES to provide geometry modeling and mesh generation function. The Koch-Baker-Alcouffe parallel sweep algorithm is applied to accelerate the traditional transport calculation process. The results show that the eigenvalues calculated by ARES are in excellent agreement with the reference values presented in NEACRP-L-330, with a difference less than 30 pcm except for the first case of model 3. Additionally, ARES provides accurate fluxes distribution compared to reference values, with a deviation less than 2% for region-averaged fluxes in all cases. All of these confirms the feasibility of ARES-SALOME coupling and demonstrate that ARES has a good performance in critical calculation.

Analysis and recent advances in gamma heating measurements in MINERVE facility by using TLD and OSLD techniques

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

Amharrak, H.; Di Salvo, J.; Lyoussi, A.

2011-07-01

The objective of this study is to develop nuclear heating measurement methods in Zero Power experimental reactors. This paper presents the analysis of Thermo-Luminescent Detector (TLD) and Optically Stimulated Luminescent Detectors (OSLD) experiments in the UO{sub 2} core of the MINERVE research reactor at the CEA Cadarache. The experimental sources of uncertainties on the gamma dose have been reduced by improving the conditions, as well as the repeatability, of the calibration step for each individual TLD. The interpretation of these measurements needs to take into account calculation of cavity correction factors, related to calibration and irradiation configurations, as well asmore » neutron corrections calculations. These calculations are based on Monte Carlo simulations of neutron-gamma and gamma-electron transport coupled particles. TLD and OSLD are positioned inside aluminum pillboxes. The comparison between calculated and measured integral gamma-ray absorbed doses using TLD, shows that calculation slightly overestimates the measurement with a C/E value equal to 1.05 {+-} 5.3 % (k = 2). By using OSLD, the calculation slightly underestimates the measurement with a C/E value equal to 0.96 {+-} 7.0% (k = 2. (authors)« less

Diagnosis of cervical cells based on fractal and Euclidian geometrical measurements: Intrinsic Geometric Cellular Organization

PubMed Central

2014-01-01

Background Fractal geometry has been the basis for the development of a diagnosis of preneoplastic and neoplastic cells that clears up the undetermination of the atypical squamous cells of undetermined significance (ASCUS). Methods Pictures of 40 cervix cytology samples diagnosed with conventional parameters were taken. A blind study was developed in which the clinic diagnosis of 10 normal cells, 10 ASCUS, 10 L-SIL and 10 H-SIL was masked. Cellular nucleus and cytoplasm were evaluated in the generalized Box-Counting space, calculating the fractal dimension and number of spaces occupied by the frontier of each object. Further, number of pixels occupied by surface of each object was calculated. Later, the mathematical features of the measures were studied to establish differences or equalities useful for diagnostic application. Finally, the sensibility, specificity, negative likelihood ratio and diagnostic concordance with Kappa coefficient were calculated. Results Simultaneous measures of the nuclear surface and the subtraction between the boundaries of cytoplasm and nucleus, lead to differentiate normality, L-SIL and H-SIL. Normality shows values less than or equal to 735 in nucleus surface and values greater or equal to 161 in cytoplasm-nucleus subtraction. L-SIL cells exhibit a nucleus surface with values greater than or equal to 972 and a subtraction between nucleus-cytoplasm higher to 130. L-SIL cells show cytoplasm-nucleus values less than 120. The rank between 120–130 in cytoplasm-nucleus subtraction corresponds to evolution between L-SIL and H-SIL. Sensibility and specificity values were 100%, the negative likelihood ratio was zero and Kappa coefficient was equal to 1. Conclusions A new diagnostic methodology of clinic applicability was developed based on fractal and euclidean geometry, which is useful for evaluation of cervix cytology. PMID:24742118

Reference values for 27 clinical chemistry tests in 70-year-old males and females.

PubMed

Carlsson, Lena; Lind, Lars; Larsson, Anders

2010-01-01

Reference values are usually defined based on blood samples from healthy men or nonpregnant women in the age range of 20-50 years. These values are not optimal for elderly patients, as many biological markers change over time and adequate reference values are important for correct clinical decisions. To validate NORIP (Nordic Reference Interval Project) reference values in a 70-year-old population. We studied 27 frequently used laboratory tests. The 2.5th and 97.5th percentiles for these markers were calculated according to the recommendations of the International Federation of Clinical Chemistry on the statistical treatment of reference values. Reference values are reported for plasma alanine aminotransferase, albumin, alkaline phosphatase, pancreas amylase, apolipoprotein A1, apolipoprotein B, aspartate aminotransferase, bilirubin, calcium, chloride, cholesterol, creatinine, creatine kinase, C-reactive protein, glucose, gamma-glutamyltransferase, HDL-cholesterol, iron, lactate dehydrogenase, LDL-cholesterol, magnesium, phosphate, potassium, sodium, transferrin, triglycerides, urate and urea. Reference values calculated from the whole population and a subpopulation without cardiovascular disease showed strong concordance. Several of the reference interval limits were outside the 90% CI of a Scandinavian population (NORIP). 2009 S. Karger AG, Basel.

A computational study on the role of chiral N-oxides in enantioselective Pauson-Khand reactions.

PubMed

Fjermestad, Torstein; Pericàs, Miquel A; Maseras, Feliu

2011-08-29

Density functional calculations were carried out to ascertain the origin of enantioselectivity in the brucine N-oxide (BNO)-assisted enantioselective Pauson-Khand reaction (PKR) of norbornene with 2-methyl-3-butyn-2-ol. The computed ee value in acetone is 68 % (R), which compares well to the previously reported experimental value of 58 % (R). In DME the computed ee value of 76 % (R) is in excellent agreement with the experimentally determined value of 78 % (R). The mechanism of enantioselectivity consists of several steps. First, the dicobalt complex is activated by BNO with chirality transfer from enantiopure BNO to the dicobalt complex. Second, competition occurs between a racemization process and complexation with the olefin reagent, which leads to the products. The lower ee value in acetone is due to the lower energy barrier of the racemization process. Calculations show that replacement of BNO by a hypothetical more enantioselective chiral N-oxide will hardly increase the ee value beyond 90 %. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

7 CFR 760.811 - Rates and yields; calculating payments.

Code of Federal Regulations, 2010 CFR

2010-01-01

... from NASS or other sources approved by FSA that show there is a significant difference in yield or value based on a distinct and separate end use of the crop. Despite potential differences in yield or...

7 CFR 760.811 - Rates and yields; calculating payments.

Code of Federal Regulations, 2012 CFR

2012-01-01

... from NASS or other sources approved by FSA that show there is a significant difference in yield or value based on a distinct and separate end use of the crop. Despite potential differences in yield or...

7 CFR 760.811 - Rates and yields; calculating payments.

Code of Federal Regulations, 2011 CFR

2011-01-01

... from NASS or other sources approved by FSA that show there is a significant difference in yield or value based on a distinct and separate end use of the crop. Despite potential differences in yield or...

7 CFR 760.811 - Rates and yields; calculating payments.

Code of Federal Regulations, 2013 CFR

2013-01-01

... from NASS or other sources approved by FSA that show there is a significant difference in yield or value based on a distinct and separate end use of the crop. Despite potential differences in yield or...

7 CFR 760.811 - Rates and yields; calculating payments.

Code of Federal Regulations, 2014 CFR

2014-01-01

... from NASS or other sources approved by FSA that show there is a significant difference in yield or value based on a distinct and separate end use of the crop. Despite potential differences in yield or...

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 genetic analysis of post-weaning feedlot performance and profitability in Bonsmara cattle.

PubMed

van der Westhuizen, R R; van der Westhuizen, J; Schoeman, S J

2009-02-25

The aim of this study was to identify factors influencing profitability in a feedlot environment and to estimate genetic parameters for and between a feedlot profit function and productive traits measured in growth tests. The heritability estimate of 0.36 for feedlot profitability shows that this trait is genetically inherited and that it can be selected for. The genetic correlations between feedlot profitability and production and efficiency varied from negligible to high. The genetic correlation estimate of -0.92 between feed conversion ratio and feedlot profitability is largely due to the part-whole relationship between these two traits. Consequently, a multiple regression equation was developed to estimate a feed intake value for all performance-tested Bonsmara bulls, which were group fed and whose feed intakes were unknown. These predicted feed intake values enabled the calculation of a post-weaning growth or feedlot profitability value for all tested bulls, even where individual feed intakes were unknown. Subsequently, a feedlot profitability value for each bull was calculated in a favorable economic environment, an average economic environment and in an unfavorable economic environment. The high Pearson and Spearman correlations between the estimate breeding values based on the average economic environment and the other two environments suggested that the average economic environment could be used to calculate estimate breeding values for feedlot profitability. It is therefore not necessary to change the carcass, weaned calf or feed price on a regular basis to allow for possible re-rankings based on estimate breeding values.

Characterisation of the wall-slip during extrusion of heavy-clay products

NASA Astrophysics Data System (ADS)

Kocserha, I.; Gömze, A. L.; Kulkov, S.; Kalatur, E.; Buyakova, S. P.; Géber, R.; Buzimov, A. Y.

2017-01-01

During extrusion through the extrusion die, heavy-clay compounds are usually show plug flow with extensive slip at the wall of the die. In this study, the viscosity and the thickness of the slip layer were investigated. For the examination a brick-clay from Malyi (Hungary) deposit was applied as a raw material. The clay was characterised by XRPD, BET, SEM and granulometry. As the slip layer consists of suspension of the fine clay fraction so the clay minerals content of the clay (d<2µm) was separated by the help of sedimentation. The viscosity of suspension with different water content was measured by means of rotational viscosimeter. The thickness of the slip layer was calculated from the measured viscosity and other data obtained from an earlier study with capillary rheometer. The calculated thickness value showed a tendency to reach a limit value by increasing the extrusion speed.

Poster - Thur Eve - 45: Commissioning of the Varian ECLIPSE eMC algorithm for clinical electron treatment planning.

PubMed

Serban, M; Ruo, R; Sarfehnia, A; Parker, W; Evans, M

2012-07-01

Fast electron Monte Carlo systems have been developed commercially, and implemented for clinical practice in radiation therapy clinics. In this work the Varian eMC (electron Monte Carlo) algorithm was commissioned for clinical electron beams of energies between 6 MeV and 20 MeV. Beam outputs, PDDs and profiles were measured for 29 regular and irregular cutouts using the IC-10 (Wellhöfer) ionization chamber. Detailed percentage depth dose comparisons showed that the agreement between measurement and eMC for different characteristic points on the PDD are generally less than 1 mm and always less than 2 mm, with the eMC calculated values being lower than the measured values. Of the 145 measured output factors, 19 cases fail a ±2% agreement but only 8 cases fail a ±3% agreement between calculation and measurement. Comparison of central axis dose distributions for two electron energies (9, and 20 MeV) for a 10 × 10 cm 2 field, centrally shielded with Pb of width 0 cm (open), 1, 2 and 3 cm, shows agreement to within 3% except near the surface. Comparison of central axis dose distributions for 9 MeV in heterogeneous phantoms including bone and lung inserts showed agreement of 1 mm and 3 mm respectively with measured TLD data. The overall agreement between measurement and eMC calculation has enabled us to begin implementing this calculation model for clinical use. © 2012 American Association of Physicists in Medicine.

Sulfur Adsorption on the Goethite (110) Surface

NASA Astrophysics Data System (ADS)

Simonetti, S.; Damiani, D.; Brizuela, G.; Juan, A.

The electronic structure of S adsorption on goethite (110) surface has been studied by ASED-MO cluster calculations. For S location, the most exposed surface atoms of goethite surface were selected. The calculations show that the surface offers several places for S adsorption. The most energetically stable system corresponds to S location above H atom. We studied in detail the configurations that correspond to the higher OP values. For these configurations, the H-S and Fe-S computed distances are 2.1 and 3.7 Å, respectively. The H-S and Fe-S are mainly bonding interaction with OP values of 0.156 and 0.034, respectively. The Fe-S interaction mainly involves Fe 3dx2-y2 atomic orbitals with lesser participation of Fe 4py and Fe 3dyz atomic orbitals. The O-S interaction shows the same bonding and antibonding contributions giving a small OP value. The O-S interaction involves O 2p orbitals. There is an electron transfer to the Fe atom from the S atom. On the other hand, there is an electron transfer to S atom from the H and O atoms, respectively.

Subgrouping Automata: automatic sequence subgrouping using phylogenetic tree-based optimum subgrouping algorithm.

PubMed

Seo, Joo-Hyun; Park, Jihyang; Kim, Eun-Mi; Kim, Juhan; Joo, Keehyoung; Lee, Jooyoung; Kim, Byung-Gee

2014-02-01

Sequence subgrouping for a given sequence set can enable various informative tasks such as the functional discrimination of sequence subsets and the functional inference of unknown sequences. Because an identity threshold for sequence subgrouping may vary according to the given sequence set, it is highly desirable to construct a robust subgrouping algorithm which automatically identifies an optimal identity threshold and generates subgroups for a given sequence set. To meet this end, an automatic sequence subgrouping method, named 'Subgrouping Automata' was constructed. Firstly, tree analysis module analyzes the structure of tree and calculates the all possible subgroups in each node. Sequence similarity analysis module calculates average sequence similarity for all subgroups in each node. Representative sequence generation module finds a representative sequence using profile analysis and self-scoring for each subgroup. For all nodes, average sequence similarities are calculated and 'Subgrouping Automata' searches a node showing statistically maximum sequence similarity increase using Student's t-value. A node showing the maximum t-value, which gives the most significant differences in average sequence similarity between two adjacent nodes, is determined as an optimum subgrouping node in the phylogenetic tree. Further analysis showed that the optimum subgrouping node from SA prevents under-subgrouping and over-subgrouping. Copyright © 2013. Published by Elsevier Ltd.

Data Analysis

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

Powell, Danny H; Elwood Jr, Robert H

2011-01-01

Analysis of the material protection, control, and accountability (MPC&A) system is necessary to understand the limits and vulnerabilities of the system to internal threats. A self-appraisal helps the facility be prepared to respond to internal threats and reduce the risk of theft or diversion of nuclear material. The material control and accountability (MC&A) system effectiveness tool (MSET) fault tree was developed to depict the failure of the MPC&A system as a result of poor practices and random failures in the MC&A system. It can also be employed as a basis for assessing deliberate threats against a facility. MSET uses faultmore » tree analysis, which is a top-down approach to examining system failure. The analysis starts with identifying a potential undesirable event called a 'top event' and then determining the ways it can occur (e.g., 'Fail To Maintain Nuclear Materials Under The Purview Of The MC&A System'). The analysis proceeds by determining how the top event can be caused by individual or combined lower level faults or failures. These faults, which are the causes of the top event, are 'connected' through logic gates. The MSET model uses AND-gates and OR-gates and propagates the effect of event failure using Boolean algebra. To enable the fault tree analysis calculations, the basic events in the fault tree are populated with probability risk values derived by conversion of questionnaire data to numeric values. The basic events are treated as independent variables. This assumption affects the Boolean algebraic calculations used to calculate results. All the necessary calculations are built into the fault tree codes, but it is often useful to estimate the probabilities manually as a check on code functioning. The probability of failure of a given basic event is the probability that the basic event primary question fails to meet the performance metric for that question. The failure probability is related to how well the facility performs the task identified in that basic event over time (not just one performance or exercise). Fault tree calculations provide a failure probability for the top event in the fault tree. The basic fault tree calculations establish a baseline relative risk value for the system. This probability depicts relative risk, not absolute risk. Subsequent calculations are made to evaluate the change in relative risk that would occur if system performance is improved or degraded. During the development effort of MSET, the fault tree analysis program used was SAPHIRE. SAPHIRE is an acronym for 'Systems Analysis Programs for Hands-on Integrated Reliability Evaluations.' Version 1 of the SAPHIRE code was sponsored by the Nuclear Regulatory Commission in 1987 as an innovative way to draw, edit, and analyze graphical fault trees primarily for safe operation of nuclear power reactors. When the fault tree calculations are performed, the fault tree analysis program will produce several reports that can be used to analyze the MPC&A system. SAPHIRE produces reports showing risk importance factors for all basic events in the operational MC&A system. The risk importance information is used to examine the potential impacts when performance of certain basic events increases or decreases. The initial results produced by the SAPHIRE program are considered relative risk values. None of the results can be interpreted as absolute risk values since the basic event probability values represent estimates of risk associated with the performance of MPC&A tasks throughout the material balance area (MBA). The RRR for a basic event represents the decrease in total system risk that would result from improvement of that one event to a perfect performance level. Improvement of the basic event with the greatest RRR value produces a greater decrease in total system risk than improvement of any other basic event. Basic events with the greatest potential for system risk reduction are assigned performance improvement values, and new fault tree calculations show the improvement in total system risk. The operational impact or cost-effectiveness from implementing the performance improvements can then be evaluated. The improvements being evaluated can be system performance improvements, or they can be potential, or actual, upgrades to the system. The RIR for a basic event represents the increase in total system risk that would result from failure of that one event. Failure of the basic event with the greatest RIR value produces a greater increase in total system risk than failure of any other basic event. Basic events with the greatest potential for system risk increase are assigned failure performance values, and new fault tree calculations show the increase in total system risk. This evaluation shows the importance of preventing performance degradation of the basic events. SAPHIRE identifies combinations of basic events where concurrent failure of the events results in failure of the top event.« less

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.

Electrostatic potential calculation for biomolecules--creating a database of pre-calculated values reported on a per residue basis for all PDB protein structures.

PubMed

Rocchia, W; Neshich, G

2007-10-05

STING and Java Protein Dossier provide a collection of physical-chemical parameters, describing protein structure, stability, function, and interaction, considered one of the most comprehensive among the available protein databases of similar type. Particular attention in STING is paid to the electrostatic potential. It makes use of DelPhi, a well-known tool that calculates this physical-chemical quantity for biomolecules by solving the Poisson Boltzmann equation. In this paper, we describe a modification to the DelPhi program aimed at integrating it within the STING environment. We also outline how the "amino acid electrostatic potential" and the "surface amino acid electrostatic potential" are calculated (over all Protein Data Bank (PDB) content) and how the corresponding values are made searchable in STING_DB. In addition, we show that the STING and Java Protein Dossier are also capable of providing these particular parameter values for the analysis of protein structures modeled in computers or being experimentally solved, but not yet deposited in the PDB. Furthermore, we compare the calculated electrostatic potential values obtained by using the earlier version of DelPhi and those by STING, for the biologically relevant case of lysozyme-antibody interaction. Finally, we describe the STING capacity to make queries (at both residue and atomic levels) across the whole PDB, by looking at a specific case where the electrostatic potential parameter plays a crucial role in terms of a particular protein function, such as ligand binding. BlueStar STING is available at http://www.cbi.cnptia.embrapa.br.

Using Zipf-Mandelbrot law and graph theory to evaluate animal welfare

NASA Astrophysics Data System (ADS)

de Oliveira, Caprice G. L.; Miranda, José G. V.; Japyassú, Hilton F.; El-Hani, Charbel N.

2018-02-01

This work deals with the construction and testing of metrics of welfare based on behavioral complexity, using assumptions derived from Zipf-Mandelbrot law and graph theory. To test these metrics we compared yellow-breasted capuchins (Sapajus xanthosternos) (Wied-Neuwied, 1826) (PRIMATES CEBIDAE) found in two institutions, subjected to different captive conditions: a Zoobotanical Garden (hereafter, ZOO; n = 14), in good welfare condition, and a Wildlife Rescue Center (hereafter, WRC; n = 8), in poor welfare condition. In the Zipf-Mandelbrot-based analysis, the power law exponent was calculated using behavior frequency values versus behavior rank value. These values allow us to evaluate variations in individual behavioral complexity. For each individual we also constructed a graph using the sequence of behavioral units displayed in each recording (average recording time per individual: 4 h 26 min in the ZOO, 4 h 30 min in the WRC). Then, we calculated the values of the main graph attributes, which allowed us to analyze the complexity of the connectivity of the behaviors displayed in the individuals' behavioral sequences. We found significant differences between the two groups for the slope values in the Zipf-Mandelbrot analysis. The slope values for the ZOO individuals approached -1, with graphs representing a power law, while the values for the WRC individuals diverged from -1, differing from a power law pattern. Likewise, we found significant differences for the graph attributes average degree, weighted average degree, and clustering coefficient when comparing the ZOO and WRC individual graphs. However, no significant difference was found for the attributes modularity and average path length. Both analyses were effective in detecting differences between the patterns of behavioral complexity in the two groups. The slope values for the ZOO individuals indicated a higher behavioral complexity when compared to the WRC individuals. Similarly, graph construction and the calculation of its attributes values allowed us to show that the complexity of the connectivity among the behaviors was higher in the ZOO than in the WRC individual graphs. These results show that the two measuring approaches introduced and tested in this paper were capable of capturing the differences in welfare levels between the two conditions, as shown by differences in behavioral complexity.

25 CFR 39.206 - How does OIEP calculate the value of one WSU?

Code of Federal Regulations, 2011 CFR

2011-04-01

... 25 Indians 1 2011-04-01 2011-04-01 false How does OIEP calculate the value of one WSU? 39.206 Section 39.206 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR EDUCATION THE INDIAN SCHOOL... calculate the value of one WSU? (a) To calculate the appropriated dollar value of one WSU, OIEP divides the...

25 CFR 39.206 - How does OIEP calculate the value of one WSU?

Code of Federal Regulations, 2010 CFR

2010-04-01

... 25 Indians 1 2010-04-01 2010-04-01 false How does OIEP calculate the value of one WSU? 39.206 Section 39.206 Indians BUREAU OF INDIAN AFFAIRS, DEPARTMENT OF THE INTERIOR EDUCATION THE INDIAN SCHOOL... calculate the value of one WSU? (a) To calculate the appropriated dollar value of one WSU, OIEP divides the...

A new intuitionistic fuzzy rule-based decision-making system for an operating system process scheduler.

PubMed

Butt, Muhammad Arif; Akram, Muhammad

2016-01-01

We present a new intuitionistic fuzzy rule-based decision-making system based on intuitionistic fuzzy sets for a process scheduler of a batch operating system. Our proposed intuitionistic fuzzy scheduling algorithm, inputs the nice value and burst time of all available processes in the ready queue, intuitionistically fuzzify the input values, triggers appropriate rules of our intuitionistic fuzzy inference engine and finally calculates the dynamic priority (dp) of all the processes in the ready queue. Once the dp of every process is calculated the ready queue is sorted in decreasing order of dp of every process. The process with maximum dp value is sent to the central processing unit for execution. Finally, we show complete working of our algorithm on two different data sets and give comparisons with some standard non-preemptive process schedulers.

Volumetric Analysis of 3-D-Cultured Colonies in Wet Alginate Spots Using 384-Pillar Plate.

PubMed

Lee, Dong Woo; Choi, Yea-Jun; Lee, Sang-Yun; Kim, Myoung-Hee; Doh, Il; Ryu, Gyu Ha; Choi, Soo-Mi

2018-06-01

The volumetric analysis of three-dimensional (3-D)-cultured colonies in alginate spots has been proposed to increase drug efficacy. In a previously developed pillar/well chip platform, colonies within spots are usually stained and dried for analysis of cell viability using two-dimensional (2-D) fluorescent images. Since the number of viable cells in colonies is directly related to colony volume, we proposed the 3-D analysis of colonies for high-accuracy cell viability calculation. The spots were immersed in buffer, and the 3-D volume of each colony was calculated from the 2-D stacking fluorescent images of the spot with different focal positions. In the experiments with human gastric carcinoma cells and anticancer drugs, we compared cell viability values calculated using the 2-D area and 3-D volume of colonies in the wet and dried alginate spots, respectively. The IC 50 value calculated using the 3-D volume of the colonies (9.5 μM) was less than that calculated in the 2-D area analysis (121.5 μM). We observed that the colony showed a more sensitive drug response regarding volume calculated from the 3-D image reconstructed using several confocal images than regarding colony area calculated in the 2-D analysis.

The structural, morphological and thermal properties of grafted pH-sensitive interpenetrating highly porous polymeric composites of sodium alginate/acrylic acid copolymers for controlled delivery of diclofenac potassium

PubMed Central

Jalil, Aamir; Khan, Samiullah; Naeem, Fahad; Haider, Malik Suleman; Sarwar, Shoaib; Riaz, Amna; Ranjha, Nazar Muhammad

2017-01-01

Abstract In present investigation new formulations of Sodium Alginate/Acrylic acid hydrogels with high porous structure were synthesized by free radical polymerization technique for the controlled drug delivery of analgesic agent to colon. Many structural parameters like molecular weight between crosslinks (M c), crosslink density (M r), volume interaction parameter (v 2,s), Flory Huggins water interaction parameter and diffusion coefficient (Q) were calculated. Water uptake studies was conducted in different USP phosphate buffer solutions. All samples showed higher swelling ratio with increasing pH values because of ionization of carboxylic groups at higher pH values. Porosity and gel fraction of all the samples were calculated. New selected samples were loaded with the model drug (diclofenac potassium).The amount of drug loaded and released was determined and it was found that all the samples showed higher release of drug at higher pH values. Release of diclofenac potassium was found to be dependent on the ratio of sodium alginate/acrylic acid, EGDMA and pH of the medium. Experimental data was fitted to various model equations and corresponding parameters were calculated to study the release mechanism. The Structural, Morphological and Thermal Properties of interpenetrating hydrogels were studied by FTIR, XRD, DSC, and SEM. PMID:29491802

The quasiparticle band structure of zincblende and rocksalt ZnO.

PubMed

Dixit, H; Saniz, R; Lamoen, D; Partoens, B

2010-03-31

We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the p-d hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong p-d hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn(20+) pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ∼ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong p-d hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.

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.

Group Additivity Determination for Oxygenates, Oxonium Ions, and Oxygen-Containing Carbenium Ions

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

Dellon, Lauren D.; Sung, Chun-Yi; Robichaud, David J.

Bio-oil produced from biomass fast pyrolysis often requires catalytic upgrading to remove oxygen and acidic species over zeolite catalysts. The elementary reactions in the mechanism for this process involve carbenium and oxonium ions. In order to develop a detailed kinetic model for the catalytic upgrading of biomass, rate constants are required for these elementary reactions. The parameters in the Arrhenius equation can be related to thermodynamic properties through structure-reactivity relationships, such as the Evans-Polanyi relationship. For this relationship, enthalpies of formation of each species are required, which can be reasonably estimated using group additivity. However, the literature previously lacked groupmore » additivity values for oxygenates, oxonium ions, and oxygen-containing carbenium ions. In this work, 71 group additivity values for these types of groups were regressed, 65 of which had not been reported previously and six of which were newly estimated based on regression in the context of the 65 new groups. Heats of formation based on atomization enthalpy calculations for a set of reference molecules and isodesmic reactions for a small set of larger species for which experimental data was available were used to demonstrate the accuracy of the Gaussian-4 quantum mechanical method in estimating enthalpies of formation for species involving the moieties of interest. Isodesmic reactions for a total of 195 species were constructed from the reference molecules to calculate enthalpies of formation that were used to regress the group additivity values. The results showed an average deviation of 1.95 kcal/mol between the values calculated from Gaussian-4 and isodesmic reactions versus those calculated from the group additivity values that were newly regressed. Importantly, the new groups enhance the database for group additivity values, especially those involving oxonium ions.« less

FDTD calculations of specific energy absorption rate in a seated voxel model of the human body from 10 MHz to 3 GHz

NASA Astrophysics Data System (ADS)

Findlay, R. P.; Dimbylow, P. J.

2006-05-01

Finite-difference time-domain (FDTD) calculations have been performed to investigate the frequency dependence of the specific energy absorption rate (SAR) in a seated voxel model of the human body. The seated model was derived from NORMAN (NORmalized MAN), an anatomically realistic voxel phantom in the standing posture with arms to the side. Exposure conditions included both vertically and horizontally polarized plane wave electric fields between 10 MHz and 3 GHz. The resolution of the voxel model was 4 mm for frequencies up to 360 MHz and 2 mm for calculations in the higher frequency range. The reduction in voxel size permitted the calculation of SAR at these higher frequencies using the FDTD method. SAR values have been calculated for the seated adult phantom and scaled versions representing 10-, 5- and 1-year-old children under isolated and grounded conditions. These scaled models do not exactly reproduce the dimensions and anatomy of children, but represent good geometric information for a seated child. Results show that, when the field is vertically polarized, the sitting position causes a second, smaller resonance condition not seen in resonance curves for the phantom in the standing posture. This occurs at ~130 MHz for the adult model when grounded. Partial-body SAR calculations indicate that the upper and lower regions of the body have their own resonant frequency at ~120 MHz and ~160 MHz, respectively, when the grounded adult model is orientated in the sitting position. These combine to produce this second resonance peak in the whole-body averaged SAR values calculated. Two resonance peaks also occur for the sitting posture when the incident electric field is horizontally polarized. For the adult model, the peaks in the whole-body averaged SAR occur at ~180 and ~600 MHz. These peaks are due to resonance in the arms and feet, respectively. Layer absorption plots and colour images of SAR in individual voxels show the specific regions in which the seated human body absorbs the incident field. External electric field values required to produce the ICNIRP basic restrictions were derived from SAR calculations and compared with ICNIRP reference levels. This comparison shows that the reference levels provide a conservative estimate of the ICNIRP whole-body averaged SAR restriction, with the exception of the region above 1.4 GHz for the scaled 1-year-old model.

FDTD calculations of specific energy absorption rate in a seated voxel model of the human body from 10 MHz to 3 GHz.

PubMed

Findlay, R P; Dimbylow, P J

2006-05-07

Finite-difference time-domain (FDTD) calculations have been performed to investigate the frequency dependence of the specific energy absorption rate (SAR) in a seated voxel model of the human body. The seated model was derived from NORMAN (NORmalized MAN), an anatomically realistic voxel phantom in the standing posture with arms to the side. Exposure conditions included both vertically and horizontally polarized plane wave electric fields between 10 MHz and 3 GHz. The resolution of the voxel model was 4 mm for frequencies up to 360 MHz and 2 mm for calculations in the higher frequency range. The reduction in voxel size permitted the calculation of SAR at these higher frequencies using the FDTD method. SAR values have been calculated for the seated adult phantom and scaled versions representing 10-, 5- and 1-year-old children under isolated and grounded conditions. These scaled models do not exactly reproduce the dimensions and anatomy of children, but represent good geometric information for a seated child. Results show that, when the field is vertically polarized, the sitting position causes a second, smaller resonance condition not seen in resonance curves for the phantom in the standing posture. This occurs at approximately 130 MHz for the adult model when grounded. Partial-body SAR calculations indicate that the upper and lower regions of the body have their own resonant frequency at approximately 120 MHz and approximately 160 MHz, respectively, when the grounded adult model is orientated in the sitting position. These combine to produce this second resonance peak in the whole-body averaged SAR values calculated. Two resonance peaks also occur for the sitting posture when the incident electric field is horizontally polarized. For the adult model, the peaks in the whole-body averaged SAR occur at approximately 180 and approximately 600 MHz. These peaks are due to resonance in the arms and feet, respectively. Layer absorption plots and colour images of SAR in individual voxels show the specific regions in which the seated human body absorbs the incident field. External electric field values required to produce the ICNIRP basic restrictions were derived from SAR calculations and compared with ICNIRP reference levels. This comparison shows that the reference levels provide a conservative estimate of the ICNIRP whole-body averaged SAR restriction, with the exception of the region above 1.4 GHz for the scaled 1-year-old model.

Assessment of ionization chamber correction factors in photon beams using a time saving strategy with PENELOPE code.

PubMed

Reis, C Q M; Nicolucci, P

2016-02-01

The purpose of this study was to investigate Monte Carlo-based perturbation and beam quality correction factors for ionization chambers in photon beams using a saving time strategy with PENELOPE code. Simulations for calculating absorbed doses to water using full spectra of photon beams impinging the whole water phantom and those using a phase-space file previously stored around the point of interest were performed and compared. The widely used NE2571 ionization chamber was modeled with PENELOPE using data from the literature in order to calculate absorbed doses to the air cavity of the chamber. Absorbed doses to water at reference depth were also calculated for providing the perturbation and beam quality correction factors for that chamber in high energy photon beams. Results obtained in this study show that simulations with phase-space files appropriately stored can be up to ten times shorter than using a full spectrum of photon beams in the input-file. Values of kQ and its components for the NE2571 ionization chamber showed good agreement with published values in the literature and are provided with typical statistical uncertainties of 0.2%. Comparisons to kQ values published in current dosimetry protocols such as the AAPM TG-51 and IAEA TRS-398 showed maximum percentage differences of 0.1% and 0.6% respectively. The proposed strategy presented a significant efficiency gain and can be applied for a variety of ionization chambers and clinical photon beams. Copyright © 2016 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

30 CFR 206.105 - What records must I keep to support my calculations of value under this subpart?

Code of Federal Regulations, 2010 CFR

2010-07-01

... you to use a different value if it determines that the reported value is inconsistent with the... calculations of value under this subpart? 206.105 Section 206.105 Mineral Resources MINERALS MANAGEMENT SERVICE... must I keep to support my calculations of value under this subpart? If you determine the value of your...

The effect of rotational isomerism on the first hyperpolarizability of chromophores with divinyl quinoxaline conjugated bridge

NASA Astrophysics Data System (ADS)

Levitskaya, A. I.; Kalinin, A. A.; Fominykh, O. D.; Balakina, M. Yu.

2017-08-01

The effect of rotational isomerism on the values of first hyperpolarizability is studied by the example of two chromophores 7-DMA-VQV-TCP and 3-DMA-VQonV-TCP with quinoxaline and quinoxalinone moieties in the π-electron bridge. At the isomers formation the rotations about three single bonds are considered, thus providing eight possible conformers for each chromophore. The analysis of the results of DFT calculations demonstrates the presence of one lowest-energy conformer characterized by dominating probability for each chromophore. The calculations show that for both chromophores all rotational isomers are characterized by the first hyperpolarizability values rather close (within 8% and 11%) to statistically averaged ones.

Dimensionless Numbers Expressed in Terms of Common CVD Process Parameters

NASA Technical Reports Server (NTRS)

Kuczmarski, Maria A.

1999-01-01

A variety of dimensionless numbers related to momentum and heat transfer are useful in Chemical Vapor Deposition (CVD) analysis. These numbers are not traditionally calculated by directly using reactor operating parameters, such as temperature and pressure. In this paper, these numbers have been expressed in a form that explicitly shows their dependence upon the carrier gas, reactor geometry, and reactor operation conditions. These expressions were derived for both monatomic and diatomic gases using estimation techniques for viscosity, thermal conductivity, and heat capacity. Values calculated from these expressions compared well to previously published values. These expressions provide a relatively quick method for predicting changes in the flow patterns resulting from changes in the reactor operating conditions.

Measurements of Band Intensities, Herman-Wallis Parameters, and Self-Broadening Line-Widths of the 30011 - 00001 and 30014 - 00001 Bands of CO2 at 6503 cm(exp -1) and 6076 cm(exp -1)

NASA Technical Reports Server (NTRS)

Giver, L. P.; Brown, L. R.; Wattson, R. B.; Spencer, M. N.; Chackerian, C., Jr.; Strawa, Anthony W. (Technical Monitor)

1995-01-01

Rotationless band intensities and Herman-Wallis parameters are listed in HITRAN tabulations for several hundred CO2 overtone-combination bands. These parameters are based on laboratory measurements when available, and on DND calculations for the unmeasured bands. The DND calculations for the Fermi interacting nv(sub 1) + v(sub 3) polyads show the a(sub 2) Herman-Wallis parameter varying smoothly from a negative value for the first member of the polyad to a positive value for the final member. Measurements of the v(sub 1) + v(sub 3) dyad are consistent with the DND calculations for the a(sub 2) parameter, as are our recent measurements of the 4v(sub 1) + v(sub 3) pentad. However, the measurement-based values in the HITRAN tables for the 2v(sub 1) + v(sub 3) triad and the 3v(sub 1) + v(sub 3) tetrad do not support the DND calculated values for the a(sub 2) parameters. We therefore decided to make new measurements to improve some of these intensity parameters. With the McMath FTS at Kitt Peak National Observatory/National Solar Observatory we recorded several spectra of the. 4000 to 8000 cm(exp -1) region of pure CO2 at 0.011 cm(exp -1) resolution using the 6 meter White absorption cell. The signal/noise and absorbance of the first and fourth bands of the 3v(sub 1) + v(sub 3) tetrad of C-12O-16 were ideal on these spectra for measuring line intensities and broadening widths. Our selfbroadening results agree with the HITRAN parameterization, while our measurements of the rotationless band intensities are about 15% less than the HITRAN values. We find a negative value of a(sub 2) for the 30011-00001 band and a positive value for the 30014-00001 band, whereas the HITRAN values of a(sub 2) are positive for all four tetrad bands. Our a(sub 1) and a(sub 2) Herman-Wallis parameters are closer to DND calculated values than the 1992 HITRAN values for both the 30011-00001 and the 30014-00001 band.

Measuring digit lengths with 3D digital stereophotogrammetry: A comparison across methods.

PubMed

Gremba, Allison; Weinberg, Seth M

2018-05-09

We compared digital 3D stereophotogrammetry to more traditional measurement methods (direct anthropometry and 2D scanning) to capture digit lengths and ratios. The length of the second and fourth digits was measured by each method and the second-to-fourth ratio was calculated. For each digit measurement, intraobserver agreement was calculated for each of the three collection methods. Further, measurements from the three methods were compared directly to one another. Agreement statistics included the intraclass correlation coefficient (ICC) and technical error of measurement (TEM). Intraobserver agreement statistics for the digit length measurements were high for all three methods; ICC values exceeded 0.97 and TEM values were below 1 mm. For digit ratio, intraobserver agreement was also acceptable for all methods, with direct anthropometry exhibiting lower agreement (ICC = 0.87) compared to indirect methods. For the comparison across methods, the overall agreement was high for digit length measurements (ICC values ranging from 0.93 to 0.98; TEM values below 2 mm). For digit ratios, high agreement was observed between the two indirect methods (ICC = 0.93), whereas indirect methods showed lower agreement when compared to direct anthropometry (ICC < 0.75). Digit measurements and derived ratios from 3D stereophotogrammetry showed high intraobserver agreement (similar to more traditional methods) suggesting that landmarks could be placed reliably on 3D hand surface images. While digit length measurements were found to be comparable across all three methods, ratios derived from direct anthropometry tended to be higher than those calculated indirectly from 2D or 3D images. © 2018 Wiley Periodicals, Inc.

Influence of Contrast Media on Bone Mineral Density (BMD) Measurements from Routine Contrast-Enhanced MDCT Datasets using a Phantom-less BMD Measurement Tool.

PubMed

Toelly, Andrea; Bardach, Constanze; Weber, Michael; Gong, Rui; Lai, Yanbo; Wang, Pei; Guo, Yulin; Kirschke, Jan; Baum, Thomas; Gruber, Michael

2017-06-01

Aim  To evaluate the differences in phantom-less bone mineral density (BMD) measurements in contrast-enhanced routine MDCT scans at different contrast phases, and to develop an algorithm for calculating a reliable BMD value. Materials and Methods  112 postmenopausal women from the age of 40 to 77 years (mean age: 57.31 years; SD 9.61) who underwent a clinically indicated MDCT scan, consisting of an unenhanced, an arterial, and a venous phase, were included. A retrospective analysis of the BMD values of the Th12 to L4 vertebrae in each phase was performed using a commercially available phantom-less measurement tool. Results  The mean BMD value in the unenhanced MDCT scans was 79.76 mg/cm³ (SD 31.20), in the arterial phase it was 85.09 mg/cm³ (SD 31.61), and in the venous phase it was 86.18 mg/cm³ (SD 31.30). A significant difference (p < 0.001) was found between BMD values on unenhanced and contrast-enhanced MDCT scans. There was no significant difference between BMD values in the arterial and venous phases (p = 0.228). The following conversion formulas were calculated using linear regression: unenhanced BMD = -2.287 + 0.964 * [arterial BMD value] and -4.517 + 0.978 * [venous BMD value]. The intrarater agreement of BMD measurements was calculated with an intraclass correlation (ICC) of 0.984 and the interobserver reliability was calculated with an ICC of 0.991. Conclusion  Phantom-less BMD measurements in contrast-enhanced MDCT scans result in increased mean BMD values, but, with the formulas applied in our study, a reliable BMD value can be calculated. However, the mean BMD values did not differ significantly between the arterial and venous phases. Key points   · BMD can be assessed on routine CT scans using a phantom-less tool.. · i. v. contrast agent significantly elevates BMD values measured on routine CT scans.. · BMD values measured in the arterial and venous phase did not differ significantly.. · Conversion formulas were defined for the calculation of a reliable BMD.. · The phantom-less tool showed good reliability and is a promising method.. Citation Format · Toelly A, Bardach C, Weber M et al. Influence of Contrast Media on Bone Mineral Density (BMD) Measurements from Routine Contrast-Enhanced MDCT Datasets using a Phantom-less BMD Measurement Tool. Fortschr Röntgenstr 2017; 189: 537 - 543. © Georg Thieme Verlag KG Stuttgart · New York.

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.

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.

Toward the Prediction of Water Exchange Rates in Magnetic Resonance Imaging Contrast Agents: A Density Functional Theory Study.

PubMed

Regueiro-Figueroa, Martín; Platas-Iglesias, Carlos

2015-06-18

We present a theoretical investigation of Gd-Owater bonds in different complexes relevant as contrast agents in magnetic resonance imaging (MRI). The analysis of the Ln-Owater distances, electron density (ρBCP), and electron localization function (ELF) at the bond critical points of [Ln(DOTA)(H2O)](-) and [Ln(DTPA-BMA)(H2O)] indicates that the strength of the Ln-Owater bonds follows the order DTPA-BMA > DOTA (M isomer) > DOTA (m isomer). The ELF values decrease along the 4f period as the Ln-Owater bonds get shorter, in line with the labile capping bond phenomenon. Extension of these calculations to other Gd(3+) complexes allowed us to correlate the experimentally observed water exchange rates and the calculated ρBCP and ELF values. The water exchange reaction becomes faster as the Gd-Owater bonds are weakened, which is reflected in longer bond distances and lower values of ρBCP and ELF. DKH2 calculations show that the two coordinated water molecules may also have significantly different (17)O hyperfine coupling constants (HFCCs).

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.

Assessing the performance of the Tran-Blaha modified Becke-Johnson exchange potential for optical constants of semiconductors in the ultraviolet-visible light region

NASA Astrophysics Data System (ADS)

Nakano, Kousuke; Sakai, Tomohiro

2018-01-01

We report on the performance of density functional theory (DFT) with the Tran-Blaha modified Becke-Johnson exchange potential and the random phase approximation dielectric function for optical constants of semiconductors in the ultraviolet-visible (UV-Vis) light region. We calculate optical bandgaps Eg, refractive indices n, and extinction coefficients k of 70 semiconductors listed in the Handbook of Optical Constants of Solids [(Academic Press, 1985), Vol. 1; (Academic Press, 1991), Vol. 2; and (Academic Press, 1998), Vol. 3] and compare the results with experimental values. The results show that the calculated bandgaps and optical constants agree well with the experimental values to within 0.440 eV for Eg, 0.246-0.299 for n, and 0.207-0.598 for k in root mean squared error (RMSE). The small values of the RMSEs indicate that the optical constants of semiconductors in the UV-Vis region can be quantitatively predicted even by a low-cost DFT calculation of this type.

School system evaluation by value added analysis under endogeneity.

PubMed

Manzi, Jorge; San Martín, Ernesto; Van Bellegem, Sébastien

2014-01-01

Value added is a common tool in educational research on effectiveness. It is often modeled as a (prediction of a) random effect in a specific hierarchical linear model. This paper shows that this modeling strategy is not valid when endogeneity is present. Endogeneity stems, for instance, from a correlation between the random effect in the hierarchical model and some of its covariates. This paper shows that this phenomenon is far from exceptional and can even be a generic problem when the covariates contain the prior score attainments, a typical situation in value added modeling. Starting from a general, model-free definition of value added, the paper derives an explicit expression of the value added in an endogeneous hierarchical linear Gaussian model. Inference on value added is proposed using an instrumental variable approach. The impact of endogeneity on the value added and the estimated value added is calculated accurately. This is also illustrated on a large data set of individual scores of about 200,000 students in Chile.

On the Shapley Value of Unrooted Phylogenetic Trees.

PubMed

Wicke, Kristina; Fischer, Mareike

2018-01-17

The Shapley value, a solution concept from cooperative game theory, has recently been considered for both unrooted and rooted phylogenetic trees. Here, we focus on the Shapley value of unrooted trees and first revisit the so-called split counts of a phylogenetic tree and the Shapley transformation matrix that allows for the calculation of the Shapley value from the edge lengths of a tree. We show that non-isomorphic trees may have permutation-equivalent Shapley transformation matrices and permutation-equivalent null spaces. This implies that estimating the split counts associated with a tree or the Shapley values of its leaves does not suffice to reconstruct the correct tree topology. We then turn to the use of the Shapley value as a prioritization criterion in biodiversity conservation and compare it to a greedy solution concept. Here, we show that for certain phylogenetic trees, the Shapley value may fail as a prioritization criterion, meaning that the diversity spanned by the top k species (ranked by their Shapley values) cannot approximate the total diversity of all n species.

Evaluating and Improving the SAMA (Segmentation Analysis and Market Assessment) Recruiting Model

DTIC Science & Technology

2015-06-01

and rewarding me with your love every day. xx THIS PAGE INTENTIONALLY LEFT BLANK 1 I. INTRODUCTION A. THE UNITED STATES ARMY RECRUITING...the relationship between the calculated SAMA potential and the actual 2014 performance. The scatterplot in Figure 8 shows a strong linear... relationship between the SAMA calculated potential and the contracting achievement for 2014, with an R-squared value of 0.871. Simple Linear Regression of

The calculation of the phase equilibrium of the multicomponent hydrocarbon systems

NASA Astrophysics Data System (ADS)

Molchanov, D. A.

2018-01-01

Hydrocarbon mixtures filtration process simulation development has resulted in use of cubic equations of state of the van der Waals type to describe the thermodynamic properties of natural fluids under real thermobaric conditions. Binary hydrocarbon systems allow to simulate the fluids of different types of reservoirs qualitatively, what makes it possible to carry out the experimental study of their filtration features. Exploitation of gas-condensate reservoirs shows the possibility of existence of various two-phase filtration regimes, including self-oscillatory one, which occurs under certain values of mixture composition, temperature and pressure drop. Plotting of the phase diagram of the model mixture is required to determine these values. A software package to calculate the vapor-liquid equilibrium of binary systems using cubic equation of state of the van der Waals type has been created. Phase diagrams of gas-condensate model mixtures have been calculated.

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

NASA Astrophysics Data System (ADS)

Saravanan, R. R.; Seshadri, S.; Gunasekaran, S.; Mendoza-Meroño, R.; Garcia-Granda, S.

2015-03-01

Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide (MPET) are investigated. From conformational analysis the examination of the positions of a molecule taken and the energy changes is observed. The docking studies of the ligand MPET with target protein showed that this is a good molecule which docks well with target related to HMG-CoA. Hence MPET can be considered for developing into a potent anti-cholesterol drug. MEP assists in optimization of electrostatic interactions between the protein and the ligand. The MEP surface displays the molecular shape, size and electrostatic potential values. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d, p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values.

Probabilistic model of bridge vehicle loads in port area based on in-situ load testing

NASA Astrophysics Data System (ADS)

Deng, Ming; Wang, Lei; Zhang, Jianren; Wang, Rei; Yan, Yanhong

2017-11-01

Vehicle load is an important factor affecting the safety and usability of bridges. An statistical analysis is carried out in this paper to investigate the vehicle load data of Tianjin Haibin highway in Tianjin port of China, which are collected by the Weigh-in- Motion (WIM) system. Following this, the effect of the vehicle load on test bridge is calculated, and then compared with the calculation result according to HL-93(AASHTO LRFD). Results show that the overall vehicle load follows a distribution with a weighted sum of four normal distributions. The maximum vehicle load during the design reference period follows a type I extremum distribution. The vehicle load effect also follows a weighted sum of four normal distributions, and the standard value of the vehicle load is recommended as 1.8 times that of the calculated value according to HL-93.

Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

NASA Astrophysics Data System (ADS)

Buchholz, Max; Grossmann, Frank; Ceotto, Michele

2018-03-01

We present and test an approximate method for the semiclassical calculation of vibrational spectra. The approach is based on the mixed time-averaging semiclassical initial value representation method, which is simplified to a form that contains a filter to remove contributions from approximately harmonic environmental degrees of freedom. This filter comes at no additional numerical cost, and it has no negative effect on the accuracy of peaks from the anharmonic system of interest. The method is successfully tested for a model Hamiltonian and then applied to the study of the frequency shift of iodine in a krypton matrix. Using a hierarchic model with up to 108 normal modes included in the calculation, we show how the dynamical interaction between iodine and krypton yields results for the lowest excited iodine peaks that reproduce experimental findings to a high degree of accuracy.

Thermochemistry of C7H16 to C10H22 alkane isomers: primary, secondary, and tertiary C-H bond dissociation energies and effects of branching.

PubMed

Hudzik, Jason M; Bozzelli, Joseph W; Simmie, John M

2014-10-09

Standard enthalpies of formation (ΔH°f 298) of methyl, ethyl, primary and secondary propyl, and n-butyl radicals are evaluated and used in work reactions to determine internal consistency. They are then used to calculate the enthalpy of formation for the tert-butyl radical. Other thermochemical properties including standard entropies (S°(T)), heat capacities (Cp(T)), and carbon-hydrogen bond dissociation energies (C-H BDEs) are reported for n-pentane, n-heptane, 2-methylhexane, 2,3-dimethylpentane, and several branched higher carbon number alkanes and their radicals. ΔH°f 298 and C-H BDEs are calculated using isodesmic work reactions at the B3LYP (6-31G(d,p) and 6-311G(2d,2p) basis sets), CBS-QB3, CBS-APNO, and G3MP2B3 levels of theory. Structures, moments of inertia, vibrational frequencies, and internal rotor potentials are calculated at the B3LYP/6-31G(d,p) level for contributions to entropy and heat capacities. Enthalpy calculations for these hydrocarbon radical species are shown to have consistency with the CBS-QB3 and CBS-APNO methods using all work reactions. Our recommended ideal gas phase ΔH°f 298 values are from the average of all CBS-QB3, CBS-APNO, and for G3MP2B3, only where the reference and target radical are identical types, and are compared with literature values. Calculated values show agreement between the composite calculation methods and the different work reactions. Secondary and tertiary C-H bonds in the more highly branched alkanes are shown to have bond energies that are several kcal mol(-1) lower than the BDEs in corresponding smaller molecules often used as reference species. Entropies and heat capacities are calculated and compared to literature values (when available) when all internal rotors are considered.

Adaptive imaging through far-field turbulence

NASA Astrophysics Data System (ADS)

Troxel, Steven E.; Welsh, Byron M.; Roggemann, Michael C.

1993-11-01

This paper presents a new method for calculating the field angle dependent average OTF of an adaptive optic system and compares this method to calculations based on geometric optics. Geometric optics calculations are shown to be inaccurate due to the diffraction effects created by far-field turbulence and the approximations made in the atmospheric parameters. Our analysis includes diffraction effects and properly accounts for the effect of the atmospheric turbulence scale sizes. We show that for any atmospheric C(superscript 2)(subscript n) profile, the actual OTF is always better than the OTF calculated using geometric optics. The magnitude of the difference between the calculation methods is shown to be dependent on the amount of far- field turbulence and the values of the outer scale dimension.

Two new cytotoxic stilbenoid dimers isolated from Cajanus cajan.

PubMed

Zhang, Nenling; Shen, Xiangchun; Jiang, Xiaofei; Cai, Jiazhong; Shen, Xiaoling; Hu, Yingjie; Qiu, Samuel X

2018-01-01

Two new stilbenoid dimers, cajanstilbenoids A (1) and B (2), were isolated from the leaves of Cajanus cajan. Planar structures of these compounds were verified by NMR (1D and 2D) and high-resolution electrospray ionization mass spectroscopy (HR-ESI-MS). Absolute configurations were assigned by comparing experimental and calculated electronic CD values. The cytotoxicity of 1 and 2 against human hepatoma (HepG2), human breast adenocarcinoma (MCF-7), and human lung cancer (A549) cells were evaluated in vitro. Compound 1 showed strong cytotoxicity against all the tested cell lines (IC 50 values: 2.14-2.56 µM), whereas compound 2 showed strong toxicity only against HepG2 (IC 50 value: 5.99 µM) and A549 cells (IC 50 value: 6.18 µM).

Delta13C values of grasses as a novel indicator of pollution by fossil-fuel-derived greenhouse gas CO2 in urban areas.

PubMed

Lichtfouse, Eric; Lichtfouse, Michel; Jaffrézic, Anne

2003-01-01

A novel fossil fuel pollution indicator based on the 13C/12C isotopic composition of plants has been designed. This bioindicator is a promising tool for future mapping of the sequestration of fossil fuel CO2 into urban vegetation. Theoretically, plants growing in fossil-fuel-CO2-contaminated areas, such as major cities, industrial centers, and highway borders, should assimilate a mixture of global atmospheric CO2 of delta13C value of -8.02 per thousand and of fossil fuel CO2 of average delta13C value of -27.28 per thousand. This isotopic difference should, thus, be recorded in plant carbon. Indeed, this study reveals that grasses growing near a major highway in Paris, France, have strikingly depleted delta13C values, averaging at -35.08 per thousand, versus rural grasses that show an average delta13C value of -30.59 per thousand. A simple mixing model was used to calculate the contributions of fossil-fuel-derived CO2 to the plant tissue. Calculation based on contaminated and noncontaminated isotopic end members shows that urban grasses assimilate up to 29.1% of fossil-fuel-CO2-derived carbon in their tissues. The 13C isotopic composition of grasses thus represents a promising new tool for the study of the impact of fossil fuel CO2 in major cities.

Comparison of Optimization and Two-point Methods in Estimation of Soil Water Retention Curve

NASA Astrophysics Data System (ADS)

Ghanbarian-Alavijeh, B.; Liaghat, A. M.; Huang, G.

2009-04-01

Soil water retention curve (SWRC) is one of the soil hydraulic properties in which its direct measurement is time consuming and expensive. Since, its measurement is unavoidable in study of environmental sciences i.e. investigation of unsaturated hydraulic conductivity and solute transport, in this study the attempt is to predict soil water retention curve from two measured points. By using Cresswell and Paydar (1996) method (two-point method) and an optimization method developed in this study on the basis of two points of SWRC, parameters of Tyler and Wheatcraft (1990) model (fractal dimension and air entry value) were estimated and then water content at different matric potentials were estimated and compared with their measured values (n=180). For each method, we used both 3 and 1500 kPa (case 1) and 33 and 1500 kPa (case 2) as two points of SWRC. The calculated RMSE values showed that in the Creswell and Paydar (1996) method, there exists no significant difference between case 1 and case 2. However, the calculated RMSE value in case 2 (2.35) was slightly less than case 1 (2.37). The results also showed that the developed optimization method in this study had significantly less RMSE values for cases 1 (1.63) and 2 (1.33) rather than Cresswell and Paydar (1996) method.

Analysis of biological factors for determination of air pollution tolerance index of selected plants in Yamuna Nagar, India.

PubMed

Sharma, Manju; Panwar, Neeraj; Arora, Pooja; Luhach, Jyoti; Chaudhry, Smita

2013-05-01

Air pollution tolerance index (APTI) calculated for various plant species growing in vicinity of three different industrial areas (Paper mill, Sugar mill, Thermal Power Plant) and Yamuna River belt of Yamuna Nagar. Studies were carried out to determine the physiological response of ten plant species. The leaf samples collected from these plant species were used to determine their plant APTI by calculating the ascorbic acid, total chlorophyll, pH, and relative water content for all selected sites. Highest pH, relative water content, ascorbic acid and total chlorophyll was observed in Castor (9.86), Parthenium (96.99%), Ficus benghalensis (14.90 mg g(-1)) and Amaranthus (7.08 mg g(-1)) at Yamuna river, Thermal power plant, Yamuna river and paper mill respectively. It was concluded that out of ten species studied only one species (Ficus benghalensis) showed moderately tolerant response in all selected sites, while other species showed sensitive response. According to observed APTI values, Ficus benghalensis showed the highest value (21.65) at sugar mill followed by thermal power plant (19.38), Paper mill (17.65) and Yamuna River (17.61). The lowest APTI values were reported in Oxalis corniculata (6.42) at Yamuna River belt followed by Malvestrum at sugar mill (7.71).

Diagnostic value of ADC in patients with prostate cancer: influence of the choice of b values.

PubMed

Thörmer, Gregor; Otto, Josephin; Reiss-Zimmermann, Martin; Seiwerts, Matthias; Moche, Michael; Garnov, Nikita; Franz, Toni; Do, Minh; Stolzenburg, Jens-Uwe; Horn, Lars-Christian; Kahn, Thomas; Busse, Harald

2012-08-01

To evaluate the influence of the choice of b values on the diagnostic value of the apparent diffusion coefficient (ADC) for detection and grading of prostate cancer (PCa). Forty-one patients with biopsy-proven PCa underwent endorectal 3-T MRI before prostatectomy. Different combinations of b values (0-800 s/mm(2)) were used to calculate four representative ADC maps. Mean ADCs of tumours and non-malignant tissue were determined. Tumour appearance on different ADC maps was rated by three radiologists as good, fair or poor by assigning a visual score (VS) of 2, 1 or 0, respectively. Differences in the ADC values with the choice of b values were analysed using one-way ANOVA. Choice of b values had a highly (P < 0.001) significant influence on the absolute ADC in each tissue. Maps using b = [50, 800] and [0, 800] were rated best (VS= 1.6 ± 0.3) and second best (1.1 ± 0.3, P < 0.001), respectively. For low-grade carcinomas (Gleason score ≤ 6, 13/41 patients), only the former choice received scores better than fair (VS = 1.4 ± 0.3). Mean tumour ADCs showed significant negative correlation (Spearman's ρ -0.38 to -0.46, P < 0.05) with Gleason score. Absolute ADC values strongly depend on the choice of b values and therefore should be used with caution for diagnostic purposes. A minimum b value greater than zero is recommended for ADC calculation to improve the visual assessment of PCa in ADC maps. • Absolute ADC values are highly dependent on the choice of b values. • Absolute ADC thresholds should be used carefully to predict tumour aggressiveness. • Subjective ratings of ADC maps involving b = 0 s/mm ( 2 ) are poor to fair. • Minimum b value greater than 0 s/mm ( 2 ) is recommended for ADC calculation.

Nonconvergence of the Wang-Landau algorithms with multiple random walkers.

PubMed

Belardinelli, R E; Pereyra, V D

2016-05-01

This paper discusses some convergence properties in the entropic sampling Monte Carlo methods with multiple random walkers, particularly in the Wang-Landau (WL) and 1/t algorithms. The classical algorithms are modified by the use of m-independent random walkers in the energy landscape to calculate the density of states (DOS). The Ising model is used to show the convergence properties in the calculation of the DOS, as well as the critical temperature, while the calculation of the number π by multiple dimensional integration is used in the continuum approximation. In each case, the error is obtained separately for each walker at a fixed time, t; then, the average over m walkers is performed. It is observed that the error goes as 1/sqrt[m]. However, if the number of walkers increases above a certain critical value m>m_{x}, the error reaches a constant value (i.e., it saturates). This occurs for both algorithms; however, it is shown that for a given system, the 1/t algorithm is more efficient and accurate than the similar version of the WL algorithm. It follows that it makes no sense to increase the number of walkers above a critical value m_{x}, since it does not reduce the error in the calculation. Therefore, the number of walkers does not guarantee convergence.

Predictions for Proteins, RNAs and DNAs with the Gaussian Dielectric Function Using DelPhiPKa

PubMed Central

Wang, Lin; Li, Lin; Alexov, Emil

2015-01-01

We developed a Poisson-Boltzmann based approach to calculate the PKa values of protein ionizable residues (Glu, Asp, His, Lys and Arg), nucleotides of RNA and single stranded DNA. Two novel features were utilized: the dielectric properties of the macromolecules and water phase were modeled via the smooth Gaussian-based dielectric function in DelPhi and the corresponding electrostatic energies were calculated without defining the molecular surface. We tested the algorithm by calculating PKa values for more than 300 residues from 32 proteins from the PPD dataset and achieved an overall RMSD of 0.77. Particularly, the RMSD of 0.55 was achieved for surface residues, while the RMSD of 1.1 for buried residues. The approach was also found capable of capturing the large PKa shifts of various single point mutations in staphylococcal nuclease (SNase) from PKa -cooperative dataset, resulting in an overall RMSD of 1.6 for this set of pKa’s. Investigations showed that predictions for most of buried mutant residues of SNase could be improved by using higher dielectric constant values. Furthermore, an option to generate different hydrogen positions also improves PKa predictions for buried carboxyl residues. Finally, the PKa calculations on two RNAs demonstrated the capability of this approach for other types of biomolecules. PMID:26408449

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.

The Importance of Considering the Temporal Distribution of Climate Variables for Ecological-Economic Modeling to Calculate the Consequences of Climate Change for Agriculture

NASA Astrophysics Data System (ADS)

Plegnière, Sabrina; Casper, Markus; Hecker, Benjamin; Müller-Fürstenberger, Georg

2014-05-01

The basis of many models to calculate and assess climate change and its consequences are annual means of temperature and precipitation. This method leads to many uncertainties especially at the regional or local level: the results are not realistic or too coarse. Particularly in agriculture, single events and the distribution of precipitation and temperature during the growing season have enormous influences on plant growth. Therefore, the temporal distribution of climate variables should not be ignored. To reach this goal, a high-resolution ecological-economic model was developed which combines a complex plant growth model (STICS) and an economic model. In this context, input data of the plant growth model are daily climate values for a specific climate station calculated by the statistical climate model (WETTREG). The economic model is deduced from the results of the plant growth model STICS. The chosen plant is corn because corn is often cultivated and used in many different ways. First of all, a sensitivity analysis showed that the plant growth model STICS is suitable to calculate the influences of different cultivation methods and climate on plant growth or yield as well as on soil fertility, e.g. by nitrate leaching, in a realistic way. Additional simulations helped to assess a production function that is the key element of the economic model. Thereby the problems when using mean values of temperature and precipitation in order to compute a production function by linear regression are pointed out. Several examples show why a linear regression to assess a production function based on mean climate values or smoothed natural distribution leads to imperfect results and why it is not possible to deduce a unique climate factor in the production function. One solution for this problem is the additional consideration of stress indices that show the impairment of plants by water or nitrate shortage. Thus, the resulting model takes into account not only the ecological factors (e.g. the plant growth) or the economical factors as a simple monetary calculation, but also their mutual influences. Finally, the ecological-economic model enables us to make a risk assessment or evaluate adaptation strategies.

[Colorimetric characterization of LCD based on wavelength partition spectral model].

PubMed

Liu, Hao-Xue; Cui, Gui-Hua; Huang, Min; Wu, Bing; Xu, Yan-Fang; Luo, Ming

2013-10-01

To establish a colorimetrical characterization model of LCDs, an experiment with EIZO CG19, IBM 19, DELL 19 and HP 19 LCDs was designed and carried out to test the interaction between RGB channels, and then to test the spectral additive property of LCDs. The RGB digital values of single channel and two channels were given and the corresponding tristimulus values were measured, then a chart was plotted and calculations were made to test the independency of RGB channels. The results showed that the interaction between channels was reasonably weak and spectral additivity property was held well. We also found that the relations between radiations and digital values at different wavelengths varied, that is, they were the functions of wavelength. A new calculation method based on piecewise spectral model, in which the relation between radiations and digital values was fitted by a cubic polynomial in each piece of wavelength with measured spectral radiation curves, was proposed and tested. The spectral radiation curves of RGB primaries with any digital values can be found out with only a few measurements and fitted cubic polynomial in this way and then any displayed color can be turned out by the spectral additivity property of primaries at given digital values. The algorithm of this method was discussed in detail in this paper. The computations showed that the proposed method was simple and the number of measurements needed was reduced greatly while keeping a very high computation precision. This method can be used as a colorimetrical characterization model.

Hydraulic parameters in eroding rills and their influence on detachment processes

NASA Astrophysics Data System (ADS)

Wirtz, Stefan; Seeger, Manuel; Zell, Andreas; Wagner, Christian; Wengel, René; Ries, Johannes B.

2010-05-01

In many experiments as well in laboratory as in field experiments the correlations between the detachment rate and different hydraulic parameters are calculated. The used parameters are water depth, runoff, shear stress, unit length shear force, stream power, Reynolds- and Froude number. The investigations show even contradictory results. In most soil erosion models like the WEPP model, the shear stress is used to predict soil detachment rates. But in none of the WEPP datasets, the shear stress showed the best correlation to the detachment rate. In this poster we present the results of several rill experiments in Andalusia from 2008 and 2009. With the used method, it is possible to measure the needed factors to calculate the mentioned parameters. Water depth is measured by an ultrasonic sensor, the runoff values are calculated by combining flow velocity and flow diameter. The parameters wetted perimeter, flow diameter and hydraulic radius can be calculated from the measured rill cross sections and the measured water levels. In the sample density values, needed for calculation of shear stress, unit length shear force and stream power, the sediment concentration and the grain density are are considered. The viscosity of the samples was measured with a rheometer. The result of this measurements shows, that there is a very high linear correlation (R² = 0.92) between sediment concentration and the dynamic viscosity. The viscosity seems to be an important factor but it is only used in the Reynolds-number-equation, in other equations it is neglected. But the viscosity value increases with increasing sediment concentration and hence the influence also increases and the in multiclications negiligible viscosity value of 1 only counts for clear water. The correlations between shear stress, unit length shear force and stream power at the x-axis and the detachment rate at the ordinate show, that there is not one fixed parameter that always displays the best correlation to the detachment rate. The best hit does not change from one experiment to another, it changes from one measuring point to another. Different processes in rill erosion are responsible for the changing correlations. In some cases no one of the parameters shows an acceptable correlation to the soil detachment, because these factors describe fluvial processes. Our experiments show, that not the fluvial processes cause the main sediment procduction in the rills, but bank failure or knickpoint and headcut retreat and these processes are more gravitative than fluvial. Another sediment producing process is the abrupt spill over of plunge pools, a process not realy fluvial and not realy gravitativ. In some experiments, the highest sediment concentrations were measured at the slowly flowing waterfront that only transports the loose material. But all these processes are not considered in soil erosion models. Hence, hydraulic parameters alone are not sufficient to predict detachment rates. They cover the fluvial incising in the rill's bottom, but the main sediment sources are not considered satisying in its equations.

Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2017-05-01

In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

Aggregate Measures of Watershed Health from Reconstructed ...

EPA Pesticide Factsheets

Risk-based indices such as reliability, resilience, and vulnerability (R-R-V), have the potential to serve as watershed health assessment tools. Recent research has demonstrated the applicability of such indices for water quality (WQ) constituents such as total suspended solids and nutrients on an individual basis. However, the calculations can become tedious when time-series data for several WQ constituents have to be evaluated individually. Also, comparisons between locations with different sets of constituent data can prove difficult. In this study, data reconstruction using relevance vector machine algorithm was combined with dimensionality reduction via variational Bayesian noisy principal component analysis to reconstruct and condense sparse multidimensional WQ data sets into a single time series. The methodology allows incorporation of uncertainty in both the reconstruction and dimensionality-reduction steps. The R-R-V values were calculated using the aggregate time series at multiple locations within two Indiana watersheds. Results showed that uncertainty present in the reconstructed WQ data set propagates to the aggregate time series and subsequently to the aggregate R-R-V values as well. serving as motivating examples. Locations with different WQ constituents and different standards for impairment were successfully combined to provide aggregate measures of R-R-V values. Comparisons with individual constituent R-R-V values showed that v

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

Heifetz, Alexander; Vilim, Richard

Super-critical carbon dioxide (S-CO2) is a promising thermodynamic cycle for advanced nuclear reactors and solar energy conversion applications. Dynamic control of the proposed recompression S-CO2 cycle is accomplished with input from resistance temperature detector (RTD) measurements of the process fluid. One of the challenges in practical implementation of S-CO2 cycle is high corrosion rate of component and sensor materials. In this paper, we develop a mathematical model of RTD sensing using eigendecomposition model of radial heat transfer in a layered long cylinder. We show that the value of RTD time constant primarily depends on the rate of heat transfer frommore » the fluid to the outer wall of RTD. We also show that for typical material properties, RTD time constant can be calculated as the sum of reciprocal eigen-values of the heat transfer matrix. Using the computational model and a set of RTD and CO2 fluid thermophysical parameter values, we calculate the value of time constant of thermowell-mounted RTD sensor at the hot side of the precooler in the S-CO2 cycle. The eigendecomposition model of RTD will be used in future studies to model sensor degradation and its impact on control of S-CO2. (C) 2016 Elsevier B.V. All rights reserved.« less

Diffuse Reflectance Spectroscopy Versus Mexameter(®) MX18 Measurements of Melanin and Erythema in an African Population.

PubMed

Wright, Caradee Y; Karsten, Aletta E; Wilkes, Marcus; Singh, Ann; du Plessis, Johan; Albers, Patricia N; Karsten, Petrus A

2016-07-01

Melanin provides protection against excess exposure to solar ultraviolet radiation (UVR) and related adverse health effects. Diffuse reflectance spectroscopy (DRS) can be used to calculate cutaneous melanin and erythema, but this is complex and has been mostly used for light-to-medium pigmented skin. Handheld reflectance spectrophotometers, such as the Mexameter(®) MX18, can also be used. We compared DRS-calculated melanin and erythema values with Mexameter melanin and erythema index values to understand how these techniques/measurements correlate in an African population of predominantly deeply pigmented skin. Five hundred and three participants comprised 68.5% self-identified Black African, 9.9% Indian/Asian, 18.4% White and 2.9% Colored. The majority of Black African (45%), Indian/Asian (34%) and Colored (53%) participants self-identified their skin as being "brown." Measured melanin levels increased with darker self-reported skin color. DRS-calculated and Mexameter melanin values demonstrated a positive correlation (Spearman rho = 0.87, P < 0.001). The results from both instruments showed erythema values were strongly correlated with their own melanin values. This finding is considered spurious and may result from the complexity of separating brown and red pigment when using narrowband reflectance techniques. Further work is needed to understand melanin, erythema and color in Black skin given sun-related health risks in vulnerable groups in Africa. © 2016 The American Society of Photobiology.

Variation in Differential and Total Cross Sections Due to Different Radial Wave Functions

ERIC Educational Resources Information Center

Williamson, W., Jr.; Greene, T.

1976-01-01

Three sets of analytical wave functions are used to calculate the Na (3s---3p) transition differential and total electron excitation cross sections by Born approximations. Results show expected large variations in values. (Author/CP)

A nonproprietary, nonsecret program for calculating Stirling cryocoolers

NASA Technical Reports Server (NTRS)

Martini, W. R.

1985-01-01

A design program for an integrated Stirling cycle cryocooler was written on an IBM-PC computer. The program is easy to use and shows the trends and itemizes the losses. The calculated results were compared with some measured performance values. The program predicts somewhat optimistic performance and needs to be calibrated more with experimental measurements. Adding a multiplier to the friction factor can bring the calculated rsults in line with the limited test results so far available. The program is offered as a good framework on which to build a truly useful design program for all types of cryocoolers.

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.

Calculations of the variability of ice cloud radiative properties at selected solar wavelengths

NASA Technical Reports Server (NTRS)

Welch, R. M.; Zdunkowski, W. G.; Cox, S. K.

1980-01-01

This study shows that there is surprising little difference in values of reflectance, absorptance, and transmittance for many of the intermediate-size particle spectra. Particle size distributions with mode radii ranging from approximately 50 to 300 microns, irrespective of particle shape and nearly independent of the choice of size distribution representation, give relatively similar flux values. The very small particle sizes, however, have significantly larger values of reflectance and transmittance with corresponding smaller values of absorptance than do the larger particle sizes. The very large particle modes produce very small values of reflectance and transmittance along with very large values of absorptance. Such variations are particularly noticeable when plotted as a function of wavelength.

Ab initio study of the positronation of the CaO and SrO molecules including calculation of annihilation rates.

PubMed

Buenker, Robert J; Liebermann, Heinz-Peter

2012-07-15

Ab initio multireference single- and double-excitation configuration interaction calculations have been performed to compute potential curves for ground and excited states of the CaO and SrO molecules and their positronic complexes, e(+)CaO, and e(+)SrO. The adiabatic dissociation limit for the (2)Σ(+) lowest states of the latter systems consists of the positive metal ion ground state (M(+)) and the OPs complex (e(+)O(-)), although the lowest energy limit is thought to be e(+)M + O. Good agreement is found between the calculated and experimental spectroscopic constants for the neutral diatomics wherever available. The positron affinity of the closed-shell X (1)Σ(+) ground states of both systems is found to lie in the 0.16-0.19 eV range, less than half the corresponding values for the lighter members of the alkaline earth monoxide series, BeO and MgO. Annihilation rates (ARs) have been calculated for all four positronated systems for the first time. The variation with bond distance is generally similar to what has been found earlier for the alkali monoxide series of positronic complexes, falling off gradually from the OPs AR value at their respective dissociation limits. The e(+)SrO system shows some exceptional behavior, however, with its AR value reaching a minimum at a relatively large bond distance and then rising to more than twice the OPs value close to its equilibrium distance. Copyright © 2012 Wiley Periodicals, Inc.

Volumetric and acoustical behaviour of sodium saccharin in aqueous system over temperature range (20.0-45.0)°C.

PubMed

Jamal, Muhammad Asghar; Rashad, Muhammad; Khosa, Muhammad Kaleem; Bhatti, Haq Nawaz

2015-04-15

Densities and ultrasonic velocity values for aqueous solutions of sodium saccharin (SS) has been measured as a function of concentration at 20.0-45.0 °C and atmospheric pressure using DSA-5000 M. The density and ultrasonic velocity values have been further used to calculate apparent molar volume, apparent specific volume, isentropic apparent molar compressibility and compressibility hydration numbers and reported. The values for apparent molar volume obtained at given temperatures showed negative deviations from Debye-Hückel limiting law and used as a direct measure of the ion-ion and ion-solvent interactions. The apparent specific volumes of the solute were calculated and it was found that these values of the investigated solutions lie on the borderline between the values reported for sweet substances. The sweetness response of the sweeteners is then explained in terms of their solution behaviours. Furthermore, the partial molar expansibility, its second derivative, (∂(2)V°/∂T(2)) as Hepler's constant and thermal expansion coefficient have been estimated. Copyright © 2014 Elsevier Ltd. All rights reserved.

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

A modified microdosimetric kinetic model for relative biological effectiveness calculation

NASA Astrophysics Data System (ADS)

Chen, Yizheng; Li, Junli; Li, Chunyan; Qiu, Rui; Wu, Zhen

2018-01-01

In the heavy ion therapy, not only the distribution of physical absorbed dose, but also the relative biological effectiveness (RBE) weighted dose needs to be taken into account. The microdosimetric kinetic model (MKM) can predict the RBE value of heavy ions with saturation-corrected dose-mean specific energy, which has been used in clinical treatment planning at the National Institute of Radiological Sciences. In the theoretical assumption of the MKM, the yield of the primary lesion is independent of the radiation quality, while the experimental data shows that DNA double strand break (DSB) yield, considered as the main primary lesion, depends on the LET of the particle. Besides, the β parameter of the MKM is constant with LET resulting from this assumption, which also differs from the experimental conclusion. In this study, a modified MKM was developed, named MMKM. Based on the experimental DSB yield of mammalian cells under the irradiation of ions with different LETs, a RBEDSB (RBE for the induction of DSB)-LET curve was fitted as the correction factor to modify the primary lesion yield in the MKM, and the variation of the primary lesion yield with LET is considered in the MMKM. Compared with the present the MKM, not only the α parameter of the MMKM for mono-energetic ions agree with the experimental data, but also the β parameter varies with LET and the variation trend of the experimental result can be reproduced on the whole. Then a spread-out Bragg peaks (SOBP) distribution of physical dose was simulated with Geant4 Monte Carlo code, and the biological and clinical dose distributions were calculated, under the irradiation of carbon ions. The results show that the distribution of clinical dose calculated with the MMKM is closed to the distribution with the MKM in the SOBP, while the discrepancy before and after the SOBP are both within 10%. Moreover, the MKM might overestimate the clinical dose at the distal end of the SOBP more than 5% because of its constant β value, while a minimal value of β is calculated with the MMKM at this position. Besides, the discrepancy of the averaged cell survival fraction in the SOBP calculated with the two models is more than 15% at the high dose level. The MMKM may provide a reference for the accurate calculation of the RBE value in heavy ion therapy.

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

Alvarado, Andrew; Attapattu, Jeevake; Zhang, Yi

Zinc oxide (ZnO) undergoes a pressure-induced structural transition from its normal ambient-pressure wurtzite (WZ) phase to a rocksalt (RS) phase around 10 GPa. A recent experiment shows that the high-pressure RS ZnO phase can be recovered and stabilized at ambient conditions, which raises exciting prospects of expanding the range of properties of ZnO. For a fundamental understanding of the RS ZnO phase, we have performed first-principles calculations to determine its electronic, phonon, and thermodynamic properties at high (20 GPa) and ambient (0 GPa) pressure. Furthermore, we have calculated its electrical and thermal transport properties, which allow an evaluation of itsmore » thermoelectric figure of merit ZT at different temperature and doping levels. Our calculations show that the ambient-pressure RS ZnO phase can reach ZT values of 0.25 to 0.3 under both n-type and p-type doping in a large temperature range of 400 K to 800 K, which is considerably lower than the temperature range of 1400 K to 1600 K where WZ ZnO reaches similar ZT values. Lastly, these results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.« less

Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.; Millichamp, T. E.; Vaitheeswaran, G.; Dugdale, S. B.

2017-01-01

First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental work. Calculations of the phonon structure and hence the electron-phonon coupling, λep, and superconducting transition temperature, Tc, across the phase diagram are performed. These calculations give an ambient pressure Tc, in the NaCl structure, of 3.08 K, in good agreement with experiment whilst at the transition pressure, in the CsCl structure, a drastically increased value of Tc = 12.2 K is found. Calculations also show a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branch in each structure also demonstrates some softening effects. Electronic structure calculations of the Fermi surface in both phases are presented for the first time as well as further calculations of the generalised susceptibility with the inclusion of matrix elements. These calculations indicate that the softening is not derived from Fermi surface nesting and it is concluded to be due to a wavevector-dependent enhancement of the electron-phonon coupling.

Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for sulfur-like iron, Fe XI

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

Abou El-Maaref, A., E-mail: aahmh@hotmail.com; Ahmad, Mahmoud; Allam, S.H.

Energy levels, oscillator strengths, and transition probabilities for transitions among the 14 LS states belonging to configurations of sulfur-like iron, Fe XI, have been calculated. These states are represented by configuration interaction wavefunctions and have configurations 3s{sup 2}3p{sup 4}, 3s3p{sup 5}, 3s{sup 2}3p{sup 3}3d, 3s{sup 2}3p{sup 3}4s, 3s{sup 2}3p{sup 3}4p, and 3s{sup 2}3p{sup 3}4d, which give rise to 123 fine-structure energy levels. Extensive configuration interaction calculations using the CIV3 code have been performed. To assess the importance of relativistic effects, the intermediate coupling scheme by means of the Breit–Pauli Hamiltonian terms, such as the one-body mass correction and Darwin term,more » and spin–orbit, spin–other-orbit, and spin–spin corrections, are incorporated within the code. These incorporations adjusted the energy levels, therefore the calculated values are close to the available experimental data. Comparisons between the present calculated energy levels as well as oscillator strengths and both experimental and theoretical data have been performed. Our results show good agreement with earlier works, and they might be useful in thermonuclear fusion research and astrophysical applications. -- Highlights: •Accurate atomic data of iron ions are needed for identification of solar corona. •Extensive configuration interaction wavefunctions including 123 fine-structure levels have been calculated. •The relativistic effects by means of the Breit–Pauli Hamiltonian terms are incorporated. •This incorporation adjusts the energy levels, therefore the calculated values are close to experimental values.« less

Texture analysis on the fluence map to evaluate the degree of modulation for volumetric modulated arc therapy.

PubMed

Park, So-Yeon; Kim, Il Han; Ye, Sung-Joon; Carlson, Joel; Park, Jong Min

2014-11-01

Texture analysis on fluence maps was performed to evaluate the degree of modulation for volumetric modulated arc therapy (VMAT) plans. A total of six textural features including angular second moment, inverse difference moment, contrast, variance, correlation, and entropy were calculated for fluence maps generated from 20 prostate and 20 head and neck VMAT plans. For each of the textural features, particular displacement distances (d) of 1, 5, and 10 were adopted. To investigate the deliverability of each VMAT plan, gamma passing rates of pretreatment quality assurance, and differences in modulating parameters such as multileaf collimator (MLC) positions, gantry angles, and monitor units at each control point between VMAT plans and dynamic log files registered by the Linac control system during delivery were acquired. Furthermore, differences between the original VMAT plan and the plan reconstructed from the dynamic log files were also investigated. To test the performance of the textural features as indicators for the modulation degree of VMAT plans, Spearman's rank correlation coefficients (rs) with the plan deliverability were calculated. For comparison purposes, conventional modulation indices for VMAT including the modulation complexity score for VMAT, leaf travel modulation complexity score, and modulation index supporting station parameter optimized radiation therapy (MISPORT) were calculated, and their correlations were analyzed in the same way. There was no particular textural feature which always showed superior correlations with every type of plan deliverability. Considering the results comprehensively, contrast (d = 1) and variance (d = 1) generally showed considerable correlations with every type of plan deliverability. These textural features always showed higher correlations to the plan deliverability than did the conventional modulation indices, except in the case of modulating parameter differences. The rs values of contrast to the global gamma passing rates with criteria of 2%/2 mm, 2%/1 mm, and 1%/2 mm were 0.536, 0.473, and 0.718, respectively. The respective values for variance were 0.551, 0.481, and 0.688. In the case of local gamma passing rates, the rs values of contrast were 0.547, 0.578, and 0.620, respectively, and those of variance were 0.519, 0.527, and 0.569. All of the rs values in those cases were statistically significant (p < 0.003). In the cases of global and local gamma passing rates, MISPORT showed the highest correlations among the conventional modulation indices. For global passing rates, rs values of MISPORT were -0.420, -0.330, and -0.632, respectively, and those for local passing rates were -0.455, -0.490 and -0.502. The values of rs of contrast, variance, and MISPORT with the MLC errors were -0.863, -0.828, and 0.795, respectively, all with statistical significances (p < 0.001). The correlations with statistical significances between variance and dose-volumetric differences were observed more frequently than the others. The contrast (d = 1) and variance (d = 1) calculated from fluence maps of VMAT plans showed considerable correlations with the plan deliverability, indicating their potential use as indicators for assessing the degree of modulation of VMAT plans. Both contrast and variance consistently showed better performance than the conventional modulation indices for VMAT.

Anaerobic work calculated in cycling time trials of different length.

PubMed

Mulder, Roy C; Noordhof, Dionne A; Malterer, Katherine R; Foster, Carl; de Koning, Jos J

2015-03-01

Previous research showed that gross efficiency (GE) declines during exercise and therefore influences the expenditure of anaerobic and aerobic resources. To calculate the anaerobic work produced during cycling time trials of different length, with and without a GE correction. Anaerobic work was calculated in 18 trained competitive cyclists during 4 time trials (500, 1000, 2000, and 4000-m). Two additional time trials (1000 and 4000 m) that were stopped at 50% of the corresponding "full" time trial were performed to study the rate of the decline in GE. Correcting for a declining GE during time-trial exercise resulted in a significant (P<.001) increase in anaerobically attributable work of 30%, with a 95% confidence interval of [25%, 36%]. A significant interaction effect between calculation method (constant GE, declining GE) and distance (500, 1000, 2000, 4000 m) was found (P<.001). Further analysis revealed that the constant-GE calculation method was different from the declining method for all distances and that anaerobic work calculated assuming a constant GE did not result in equal values for anaerobic work calculated over different time-trial distances (P<.001). However, correcting for a declining GE resulted in a constant value for anaerobically attributable work (P=.18). Anaerobic work calculated during short time trials (<4000 m) with a correction for a declining GE is increased by 30% [25%, 36%] and may represent anaerobic energy contributions during high-intensity exercise better than calculating anaerobic work assuming a constant GE.

A new time-independent formulation of fractional release

NASA Astrophysics Data System (ADS)

Ostermöller, Jennifer; Bönisch, Harald; Jöckel, Patrick; Engel, Andreas

2017-03-01

The fractional release factor (FRF) gives information on the amount of a halocarbon that is released at some point into the stratosphere from its source form to the inorganic form, which can harm the ozone layer through catalytic reactions. The quantity is of major importance because it directly affects the calculation of the ozone depletion potential (ODP). In this context time-independent values are needed which, in particular, should be independent of the trends in the tropospheric mixing ratios (tropospheric trends) of the respective halogenated trace gases. For a given atmospheric situation, such FRF values would represent a molecular property.We analysed the temporal evolution of FRF from ECHAM/MESSy Atmospheric Chemistry (EMAC) model simulations for several halocarbons and nitrous oxide between 1965 and 2011 on different mean age levels and found that the widely used formulation of FRF yields highly time-dependent values. We show that this is caused by the way that the tropospheric trend is handled in the widely used calculation method of FRF.Taking into account chemical loss in the calculation of stratospheric mixing ratios reduces the time dependence in FRFs. Therefore we implemented a loss term in the formulation of the FRF and applied the parameterization of a mean arrival time to our data set.We find that the time dependence in the FRF can almost be compensated for by applying a new trend correction in the calculation of the FRF. We suggest that this new method should be used to calculate time-independent FRFs, which can then be used e.g. for the calculation of ODP.

Element distributions after binary fission of /sup 44/Ti

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

Pl-dash-baraneta, R.; Belery, P.; Brzychczyk, J.

1986-08-01

Inclusive and coincidence measurements have been performed to study symmetric fragmentation of /sup 44/Ti binary decay from the /sup 32/S+/sup 12/C reaction at 280 MeV incident energy. Element distributions after binary decay were measured. Angular distributions and fragment correlations are presented. Total c.m. kinetic energy for the symmetric products is extracted from our data and from Monte-Carlo model calculations including Q-italic-value fluctuations. This result was compared to liquid drop model calculations and standard fission systematics. Comparison between the experimental value of the total kinetic energy and the rotating liquid-drop model predictions locates the angular momentum window for symmetric splitting ofmore » /sup 44/Ti between 33h-dash-bar and 38h-dash-bar. It also showed that 50% of the corresponding rotational energy contributes to the total kinetic energy values. The dominant reaction mechanism was found to be symmetric splitting followed by evaporation.« less

Quantitative Study on Corrosion of Steel Strands Based on Self-Magnetic Flux Leakage.

PubMed

Xia, Runchuan; Zhou, Jianting; Zhang, Hong; Liao, Leng; Zhao, Ruiqiang; Zhang, Zeyu

2018-05-02

This paper proposed a new computing method to quantitatively and non-destructively determine the corrosion of steel strands by analyzing the self-magnetic flux leakage (SMFL) signals from them. The magnetic dipole model and three growth models (Logistic model, Exponential model, and Linear model) were proposed to theoretically analyze the characteristic value of SMFL. Then, the experimental study on the corrosion detection by the magnetic sensor was carried out. The setup of the magnetic scanning device and signal collection method were also introduced. The results show that the Logistic Growth model is verified as the optimal model for calculating the magnetic field with good fitting effects. Combined with the experimental data analysis, the amplitudes of the calculated values ( B xL ( x,z ) curves) agree with the measured values in general. This method provides significant application prospects for the evaluation of the corrosion and the residual bearing capacity of steel strand.

Temperature-Dependent Electrical Characteristics of Au/Si3N4/4H n-SiC MIS Diode

NASA Astrophysics Data System (ADS)

Yigiterol, F.; Güllü, H. H.; Bayraklı, Ö.; Yıldız, D. E.

2018-03-01

Electrical characteristics of the Au/Si3N4/4H n-SiC metal-insulator-semiconductor (MIS) diode were investigated under the temperature, T , interval of 160-400 K using current-voltage (I-V), capacitance-voltage ( C {-} V ) and conductance-voltage ( G/ω {-} V ) measurements. Firstly, the Schottky diode parameters as zero-bias barrier height ( Φ_{B0} ) and ideality factor ( n ) were calculated according to the thermionic emission (TE) from forward bias I-V analysis in the whole working T . Experimental results showed that the values of Φ_{B0} were in increasing behavior with increasing T while n values decreased with inverse proportionality in n versus Φ_{{{{B}}0}} plot. Therefore, the non-ideal I-V behavior with inhomogeneous barrier height (BH) formation has been discussed under the assumption of Gaussian distribution (GD). From the GD of BHs, the mean BH was found to be about 1.40 eV with 0.1697 standard deviation and the modified Richardson constant A^{*} of this diode was obtained as 141.65 A/cm2 K2 in good agreement with the literature (the theoretical value of A^{*} is 137.21 A/cm2 K2). The relationship between Φ_{B0} and n showed an abnormal I-V behavior depending on T , and it was modeled by TE theory with GD of BH due to the effect in inhomogeneous BH at the interface. Secondly, according to Cheung's model, series resistance, R_{{S}} values were calculated in the T range of 160-400 K and these values were found to decrease with increasing T . Finally, the density of interface states, D_{{it}} was calculated and the T dependence of energy distribution of D_{{it}} profiles determined the forward I {-} V measurements by taking into account the bias dependence of the effective BH, Φ_{{e}} and n . D_{{it}} were also calculated according to the Hill-Coleman method from C {-} V and G/ω {-} V analysis. Furthermore, the variation of D_{{it}} as a function of frequency, f and T were determined.

Theoretical investigation of the dipole polarisability and second hyperpolarisability of cyclopentadiene homologues C 4H 4XH 2 (X=C, Si, Ge, Sn)

NASA Astrophysics Data System (ADS)

Alparone, A.; Millefiori, A.; Millefiori, S.

2004-03-01

Static and frequency-dependent electronic dipole polarisability, α, and second hyperpolarisability, γ, of the cyclopentadiene homologues C 4H 4XH 2 (X=C, Si, Ge, Sn) were calculated by ab initio HF, MP2 and DFT-B3LYP methods using Sadlej POL basis sets, including vibrational and relativistic effects. The latter calculations were extended also to the furan homologues for comparison. The results show that both α and γ values increase monotonically as the heteroatom size increases. The energy values of the electronic transitions to the two lowest singlet 1 1B2 and 2 1A1 excited states decrease not uniformly as the heteroatom becomes heavier and the two-state model approximation is not adequate to explain the evolution of the (hyper)polarisability along the series, which indeed is essentially determined by the heteroatom property. Frequency dispersion correction on α increases down the group, by contrast γ dispersion is highest in cyclopentadiene and almost constant, at a lower value, in the heavier homologues. Electron correlation correction on the calculated properties is positive and rather large on γ. HF relativistic effects on < α> and < γ> are of little importance for both stannole and tellurophene and cannot account for the observed large discrepancy between the experimental and theoretical < γe>(- ω; ω, ω,- ω) value in the latter compound. Vibrational contributions are calculated for the optically-heterodyned optical Kerr process (OHD-OKE). They are non negligible and show a clear heavy atom dependence. In the cyclopentadiene series they amount to 4-10% of < αe> and to 8-16% of < γe>(- ω; ω, ω,- ω), while they are somewhat lower in the furan series. The transversal γxxxx value is higher in the cyclopentadiene than in the furan series by ca. 30-40%, suggesting that α- α'-linked cyclopentadiene homologues can be considered as valid alternatives to the corresponding furan homologues in projecting π-conjugated oligomers and polymers for NLO applications.

Analysis and interpretation of satellite fragmentation data

NASA Technical Reports Server (NTRS)

Tan, Arjun

1987-01-01

The velocity perturbations of the fragments of a satellite can shed valuable information regarding the nature and intensity of the fragmentation. A feasibility study on calculating the velocity perturbations from existing equations was carried out by analyzing 23 major documented fragmentation events. It was found that whereas the calculated values of the radial components of the velocity change were often unusually high, those in the two other orthogonal directions were mostly reasonable. Since the uncertainties in the radial component necessarily translate into uncertainties in the total velocity change, it is suggested that alternative expressions for the radial component of velocity be sought for the purpose of determining the cause of the fragmentation from the total velocity change. The calculated variances in the velocity perturbations in the two directions orthogonal to the radial vector indicate that they have the smallest values for collision induced breakups and the largest values for low-intensity explosion induced breakups. The corresponding variances for high-intensity explosion induced breakups generally have values intermediate between those of the two extreme categories. A three-dimensional plot of the variances in the two orthogonal velocity perturbations and the plane change angle shows a clear separation between the three major types of breakups. This information is used to reclassify a number of satellite fragmentation events of unknown category.

Photoelectron spectroscopy of the 6-azauracil anion.

PubMed

Chen, Jing; Buonaugurio, Angela; Dolgounitcheva, Olga; Zakrzewski, V G; Bowen, Kit H; Ortiz, J V

2013-02-14

We report the photoelectron spectrum of the 6-azauracil anion. The spectrum is dominated by a broad band exhibiting a maximum at an electron binding energy (EBE) of 1.2 eV. This spectral pattern is indicative of a valence anion. Our calculations were carried out using ab initio electron propagator and other many-body methods. Comparison of the anion and corresponding neutral of 6-azauracil with those of uracil shows that substituting a nitrogen atom for C-H at the C6 position of uracil gives rise to significant changes in the electronic structure of 6-azauracil versus that of uracil. The adiabatic electron affinity (AEA) of the canonical 6-azauracil tautomer is substantially larger than that of canonical uracil. Among the five tautomeric, 6-azauracil anions studied computationally, the canonical structure was found to be the most stable. The vertical detachment energies (VDE) of the canonical, valence-bound anion of 6-azauracil and its closest "very-rare" tautomer have been calculated. Electron propagator calculations on the canonical anion yield a VDE value that is in close agreement with the experimentally determined VDE value of 1.2 eV. The AEA value of 6-azauracil, assessed at the CCSD(T) level of theory to be 0.5 eV, corresponds with the EBE value of the onset of the experimental spectrum.

Structural, elastic and electronic properties of typical NdMgT4 (T = Co, Ni, Cu) alloys from ab initio calculation

NASA Astrophysics Data System (ADS)

Wang, Na; Zhang, Wei-bing; Tang, Bi-yu; Gao, Hai-Tao; He, En-jie; Wang, Lei

2018-07-01

The crystal structure, elastic and magnetic properties of important ternary Mg-based alloys NdMgT4 (T = Co, Ni, Cu) have been studied using reliable ab initio calculations. Both cohesive energy and charge density difference suggest that three alloys have good structural stability with the order: NdMgCo4 > NdMgNi4 > NdMgCu4. It shows that NdMgCo4 alloy has magnetic moments with the Co atoms being the main contribution, which is also in agreement with the calculated electronic structures. We find that NdMgT4 (T = Co, Ni, Cu) alloys are all ductile materials with bulk-to-shear modulus (B/G) values higher than 1.75. The trends of calculated values for the shear moduli Cs and C44 are consistent with that of shear modulus G and young's modulus E, proving that NdMgT4 (T = Co, Ni, Cu) alloys exhibit good plasticity with the trend: NdMgNi4 > NdMgCu4 > NdMgCo4. These calculated results give the basis guidance for the design of rare earth-magnesium-transition metal (R-Mg-T) alloys with improved mechanical properties.

Evaluating the scattered radiation intensity in CBCT

NASA Astrophysics Data System (ADS)

Gonçalves, O. D.; Boldt, S.; Nadaes, M.; Devito, K. L.

2018-03-01

In this work we calculate the ratio between scattered and transmitted photons (STRR) by a water cylinder reaching a detector matrix element (DME) in a flat array of detectors, similar to the used in cone beam tomography (CBCT), as a function of the field of view (FOV) and the irradiated volume of the scanned object. We perform the calculation by obtaining an equation to determine the scattered and transmitted radiation and building a computer code in order to calculate the contribution of all voxels of the sample. We compare calculated results with the shades of gray in a central slice of a tomography obtained from a cylindrical glass container filled with distilled water. The tomography was performed with an I-CAT tomograph (Imaging Science International), from the Department of Dental Clinic - Oral Radiology, Universidade Federal de Juiz de Fora. The shade of gray (voxel gray value - VGV) was obtained using the software provided with the I-CAT. The experimental results show a general behavior compatible with theoretical previsions attesting the validity of the method used to calculate the scattering contributions from simple scattering theories in cone beam tomography. The results also attest to the impossibility of obtaining Hounsfield values from a CBCT.

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

Antimycobacterial, antimicrobial activity, experimental (FT-IR, FT-Raman, NMR, UV-Vis, DSC) and DFT (transition state, chemical reactivity, NBO, NLO) studies on pyrrole-isonicotinyl hydrazine

NASA Astrophysics Data System (ADS)

Rawat, Poonam; Singh, R. N.; Ranjan, Alok; Ahmad, Sartaj; Saxena, Rajat

2017-05-01

As part of a study of pyrrole hydrazone, we have investigated quantum chemical calculations, molecular geometry, relative energy, vibrational properties and antimycobacterial/antimicrobial activity of pyrrole-2-carboxaldehyde isonicotinyl hydrazone (PCINH), by applying the density functional theory (DFT) and Hartree Fock (HF). Good reproduction of experimental values is obtained and with small percentage error in majority of the cases in comparison to theoretical result (DFT). The experimental FT-IR and Raman wavenumbers were compared with the respective theoretical values obtained from DFT calculations and found to agree well. In crystal structure studies the hydrated PCINH (syn-syn conformer) shows different conformation than from anhydrous form (syn-anti conformer). The rotational barrier between syn-syn and syn-anti conformers of PCINH is 12.7 kcal/mol in the gas phase. In this work, use of FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Vis spectroscopies has been made for full characterization of PCINH. A detailed interpretation of the vibrational spectrum was carried out with the aid of normal coordinate analysis using single scaling factor. Our results support the hydrogen bonding pattern proposed by reported crystalline structure. The calculated nature of electronic transitions within molecule found to be π → π*. The electronic descriptors study indicates that PCINH can be used as robust synthon for synthesis of new heterocyclic compounds. The first static hyperpolarizability (β0) of PCINH is calculated as 33.89 × 10- 30 esu, (gas phase); 68.79 × 10- 30 (CHCl3), esu; 76.76 × 10- 30 esu (CH2Cl2), 85.16 × 10- 30 esu (DMSO). The solvent induced effects on the first static hyperpolarizability were studied and found to increase as dielectric constants of the solvents increases. Investigated molecule shows better NLO value than Para nitroaniline (PNA). The compound PCINH shows good antifungal and antibacterial activity against Aspergillus niger and gram-positive bacteria Bacillus subtilis, respectively. The compound also shows good antituberculosis activity against Mycobacterium tuberculosis H37Rv using the microplate alamar blue assay (MABA).

Zinc finger protein binding to DNA: an energy perspective using molecular dynamics simulation and free energy calculations on mutants of both zinc finger domains and their specific DNA bases.

PubMed

Hamed, Mazen Y; Arya, Gaurav

2016-05-01

Energy calculations based on MM-GBSA were employed to study various zinc finger protein (ZF) motifs binding to DNA. Mutants of both the DNA bound to their specific amino acids were studied. Calculated energies gave evidence for a relationship between binding energy and affinity of ZF motifs to their sites on DNA. ΔG values were -15.82(12), -3.66(12), and -12.14(11.6) kcal/mol for finger one, finger two, and finger three, respectively. The mutations in the DNA bases reduced the value of the negative energies of binding (maximum value for ΔΔG = 42Kcal/mol for F1 when GCG mutated to GGG, and ΔΔG = 22 kcal/mol for F2, the loss in total energy of binding originated in the loss in electrostatic energies upon mutation (r = .98). The mutations in key amino acids in the ZF motif in positions-1, 2, 3, and 6 showed reduced binding energies to DNA with correlation coefficients between total free energy and electrostatic was .99 and with Van der Waal was .93. Results agree with experimentally found selectivity which showed that Arginine in position-1 is specific to G, while Aspartic acid (D) in position 2 plays a complicated role in binding. There is a correlation between the MD calculated free energies of binding and those obtained experimentally for prepared ZF motifs bound to triplet bases in other reports (), our results may help in the design of ZF motifs based on the established recognition codes based on energies and contributing energies to the total energy.

Lagrangian Transport Calculations Using UARS Data. Part 2; Ozone

NASA Technical Reports Server (NTRS)

Manney, Gloria L.; Zurek, R. W.; Froidevaux, L.; Waters, J. W.; ONeill, A.; Swinbank, R.

1995-01-01

Trajectory calculations are used to examine ozone transport in the polar winter stratosphere during periods of the Upper Atmosphere Research Satellite (UARS) observations. The value of these calculations for determining mass transport was demonstrated previously using UARS observations of long-lived tracers, In the middle stratosphere, the overall ozone behavior observed by the Microwave Limb Sounder in the polar vortex is reproduced by this purely dynamical model. Calculations show the evolution of ozone in the lower stratosphere during early winter to be dominated by dynamics in December 1992 in the Arctic. Calculations for June 1992 in the Antarctic show evidence of chemical ozone destruction and indicate that approx. 50% of the chemical destruction may be masked by dynamical effects, mainly diabatic descent, which bring higher ozone into the lower-stratospheric vortex. Estimating differences between calculated and observed fields suggests that dynamical changes masked approx. 20% - 35% of chemical ozone loss during late February and early March 1993 in the Arctic. In the Antarctic late winter, in late August and early September 1992, below approx. 520 K, the evolution of vortex-averaged ozone is entirely dominated by chemical effects; above this level, however, chemical ozone depletion can be partially or completely masked by dynamical effects. Our calculations for 1992 showed that chemical loss was nearly completely compensated by increases due to diabatic descent at 655 K.

Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.

PubMed

Shukla, Vikas K; Al-Abdullah, Ebtehal S; El-Emam, Ali A; Sachan, Alok K; Pathak, Shilendra K; Kumar, Amarendra; Prasad, Onkar; Bishnoi, Abha; Sinha, Leena

2014-12-10

Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers of 1-acetylindole were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. The FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational wavenumbers were calculated and a good correlation between experimental and scaled calculated wavenumbers has been accomplished. Electric dipole moment, polarizability and first static hyperpolarizability values of 1-acetylindole have been calculated at the same level of theory and basis set. The results show that the 1-acetylindole molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. UV-Visible spectrum of the molecule was recorded in the region 200-500nm and the electronic properties like HOMO and LUMO energies and composition were obtained using TD-DFT method. The calculated energies and oscillator strengths are in good correspondence with the experimental data. The thermodynamic properties of the compound under investigation were calculated at different temperatures. Copyright © 2014 Elsevier B.V. All rights reserved.

The effect of macro-bending on power confinement factor in single mode fibers

NASA Astrophysics Data System (ADS)

Waluyo, T. B.; Bayuwati, D.; Mulyanto, I.

2018-03-01

One of the methods to determine the macro-bending effect in a single mode fiber is by calculating its power loss coefficient. We describe an alternative method by using the equation of fractional power in the fiber core. Knowing the fiber parameters such as its core radius, refractive indexes, and operating wavelength; we can calculate the V-number and the fractional power in the core. Because the value of the fiber refractive indexes and the propagation constant are affected by bending, we can calculate the value of the fractional power in the core as a function of the bending radius. We calculate the fractional power in the core of an SMF28 and SM600 fiber and, to verify our calculation, we measure its transmission loss using an optical spectrum analyzer. Our calculations and experimental results showed that for SMF28 fiber, there is about 4% power loss due to bending at 633 nm, about 8% at 1310 nm, about 20% at 1550 nm, and about 60% at 1064 nm. For SM600 fiber, there is about 6% power loss due to bending at 633 nm, about 11% at 850 nm, and this fiber is not suitable for operating wavelength beyond 1000 nm.

Effect of blood sampling schedule and method of calculating the area under the curve on validity and precision of glycaemic index values.

PubMed

Wolever, Thomas M S

2004-02-01

To evaluate the suitability for glycaemic index (GI) calculations of using blood sampling schedules and methods of calculating area under the curve (AUC) different from those recommended, the GI values of five foods were determined by recommended methods (capillary blood glucose measured seven times over 2.0 h) in forty-seven normal subjects and different calculations performed on the same data set. The AUC was calculated in four ways: incremental AUC (iAUC; recommended method), iAUC above the minimum blood glucose value (AUCmin), net AUC (netAUC) and iAUC including area only before the glycaemic response curve cuts the baseline (AUCcut). In addition, iAUC was calculated using four different sets of less than seven blood samples. GI values were derived using each AUC calculation. The mean GI values of the foods varied significantly according to the method of calculating GI. The standard deviation of GI values calculating using iAUC (20.4), was lower than six of the seven other methods, and significantly less (P<0.05) than that using netAUC (24.0). To be a valid index of food glycaemic response independent of subject characteristics, GI values in subjects should not be related to their AUC after oral glucose. However, calculating GI using AUCmin or less than seven blood samples resulted in significant (P<0.05) relationships between GI and mean AUC. It is concluded that, in subjects without diabetes, the recommended blood sampling schedule and method of AUC calculation yields more valid and/or more precise GI values than the seven other methods tested here. The only method whose results agreed reasonably well with the recommended method (ie. within +/-5 %) was AUCcut.

Real-time aerodynamic heating and surface temperature calculations for hypersonic flight simulation

NASA Technical Reports Server (NTRS)

Quinn, Robert D.; Gong, Leslie

1990-01-01

A real-time heating algorithm was derived and installed on the Ames Research Center Dryden Flight Research Facility real-time flight simulator. This program can calculate two- and three-dimensional stagnation point surface heating rates and surface temperatures. The two-dimensional calculations can be made with or without leading-edge sweep. In addition, upper and lower surface heating rates and surface temperatures for flat plates, wedges, and cones can be calculated. Laminar or turbulent heating can be calculated, with boundary-layer transition made a function of free-stream Reynolds number and free-stream Mach number. Real-time heating rates and surface temperatures calculated for a generic hypersonic vehicle are presented and compared with more exact values computed by a batch aeroheating program. As these comparisons show, the heating algorithm used on the flight simulator calculates surface heating rates and temperatures well within the accuracy required to evaluate flight profiles for acceptable heating trajectories.

Dosimetry for nonuniform activity distributions: a method for the calculation of 3D absorbed-dose distribution without the use of voxel S-values, point kernels, or Monte Carlo simulations.

PubMed

Traino, A C; Marcatili, S; Avigo, C; Sollini, M; Erba, P A; Mariani, G

2013-04-01

Nonuniform activity within the target lesions and the critical organs constitutes an important limitation for dosimetric estimates in patients treated with tumor-seeking radiopharmaceuticals. The tumor control probability and the normal tissue complication probability are affected by the distribution of the radionuclide in the treated organ/tissue. In this paper, a straightforward method for calculating the absorbed dose at the voxel level is described. This new method takes into account a nonuniform activity distribution in the target/organ. The new method is based on the macroscopic S-values (i.e., the S-values calculated for the various organs, as defined in the MIRD approach), on the definition of the number of voxels, and on the raw-count 3D array, corrected for attenuation, scatter, and collimator resolution, in the lesion/organ considered. Starting from these parameters, the only mathematical operation required is to multiply the 3D array by a scalar value, thus avoiding all the complex operations involving the 3D arrays. A comparison with the MIRD approach, fully described in the MIRD Pamphlet No. 17, using S-values at the voxel level, showed a good agreement between the two methods for (131)I and for (90)Y. Voxel dosimetry is becoming more and more important when performing therapy with tumor-seeking radiopharmaceuticals. The method presented here does not require calculating the S-values at the voxel level, and thus bypasses the mathematical problems linked to the convolution of 3D arrays and to the voxel size. In the paper, the results obtained with this new simplified method as well as the possibility of using it for other radionuclides commonly employed in therapy are discussed. The possibility of using the correct density value of the tissue/organs involved is also discussed.

19 CFR 351.406 - Calculation of normal value if sales are made at less than cost of production.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 3 2010-04-01 2010-04-01 false Calculation of normal value if sales are made at less than cost of production. 351.406 Section 351.406 Customs Duties INTERNATIONAL TRADE ADMINISTRATION... Price, Fair Value, and Normal Value § 351.406 Calculation of normal value if sales are made at less than...

Model Hamiltonian Calculations of the Nonlinear Polarizabilities of Conjugated Molecules.

NASA Astrophysics Data System (ADS)

Risser, Steven Michael

This dissertation advances the theoretical knowledge of the nonlinear polarizabilities of conjugated molecules. The unifying feature of these molecules is an extended delocalized pi electron structure. The pi electrons dominate the electronic properties of the molecules, allowing prediction of molecular properties based on the treatment of just the pi electrons. Two separate pi electron Hamiltonians are used in the research. The principal Hamiltonian used is the non-interacting single-particle Huckel Hamiltonian, which replaces the Coulomb interaction among the pi electrons with a mean field interaction. The simplification allows for exact solution of the Hamiltonian for large molecules. The second Hamiltonian used for this research is the interacting multi-particle Pariser-Parr-Pople (PPP) Hamiltonian, which retains explicit Coulomb interactions. This limits exact solutions to molecules containing at most eight electrons. The molecular properties being investigated are the linear polarizability, and the second and third order hyperpolarizabilities. The hyperpolarizabilities determine the nonlinear optical response of materials. These molecular parameters are determined by two independent approaches. The results from the Huckel Hamiltonian are obtained through first, second and third order perturbation theory. The results from the PPP Hamiltonian are obtained by including the applied field directly in the Hamiltonian and determining the ground state energy at a series of field strengths. By fitting the energy to a polynomial in field strength, the polarizability and hyperpolarizabilities are determined. The Huckel Hamiltonian is used to calculate the third order hyperpolarizability of polyenes. These calculations were the first to show the average hyperpolarizability of the polyenes to be positive, and also to show the saturation of the hyperpolarizability. Comparison of these Huckel results to those from the PPP Hamiltonian shows the lack of explicit Coulomb interactions in the Huckel Hamiltonian results in calculated hyperpolarizabilities that are much larger than the experimentally determined values. Comparison of hyperpolarizabilities calculated for small benzene derivatives using both the Huckel and PPP Hamiltonians shows that inclusion of explicit Coulomb interactions is not as significant for aromatic molecules. This assertion is supported by comparison of the calculated results to the experimentally determined values. This allows for predictions of the hyperpolarizability of various liquid crystal molecules to be made.

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule

NASA Astrophysics Data System (ADS)

Muthu, S.; Elamurugu Porchelvi, E.

2013-11-01

The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed.

12 CFR 617.7125 - How should a qualified lender determine the effective interest rate?

Code of Federal Regulations, 2012 CFR

2012-01-01

... a loan using the discounted cash flow method showing the effect of the time value of money. (b) For all loans, the cash flow stream used for calculating the effective interest rate of a loan must...

12 CFR 617.7125 - How should a qualified lender determine the effective interest rate?

Code of Federal Regulations, 2014 CFR

2014-01-01

... a loan using the discounted cash flow method showing the effect of the time value of money. (b) For all loans, the cash flow stream used for calculating the effective interest rate of a loan must...

12 CFR 617.7125 - How should a qualified lender determine the effective interest rate?

Code of Federal Regulations, 2011 CFR

2011-01-01

... a loan using the discounted cash flow method showing the effect of the time value of money. (b) For all loans, the cash flow stream used for calculating the effective interest rate of a loan must...

12 CFR 617.7125 - How should a qualified lender determine the effective interest rate?

Code of Federal Regulations, 2013 CFR

2013-01-01

... a loan using the discounted cash flow method showing the effect of the time value of money. (b) For all loans, the cash flow stream used for calculating the effective interest rate of a loan must...

Numerical modeling on carbon fiber composite material in Gaussian beam laser based on ANSYS

NASA Astrophysics Data System (ADS)

Luo, Ji-jun; Hou, Su-xia; Xu, Jun; Yang, Wei-jun; Zhao, Yun-fang

2014-02-01

Based on the heat transfer theory and finite element method, the macroscopic ablation model of Gaussian beam laser irradiated surface is built and the value of temperature field and thermal ablation development is calculated and analyzed rationally by using finite element software of ANSYS. Calculation results show that the ablating form of the materials in different irritation is of diversity. The laser irradiated surface is a camber surface rather than a flat surface, which is on the lowest point and owns the highest power density. Research shows that the higher laser power density absorbed by material surface, the faster the irritation surface regressed.

Sensitivity of the equilibrium surface temperature of a GCM to systematic changes in atmospheric carbon dioxide

NASA Technical Reports Server (NTRS)

Oglesby, Robert J.; Saltzman, Barry

1990-01-01

The equilibrium response of surface temperature to atmospheric CO2 concentration, for six values between 100 and 1000 ppm, is calculated from a series of GCM experiments. This response is nonlinear, showing greater sensitivity for lower values of CO2 than for the higher values. It is suggested that changes in CO2 concentration of a given magnitude (e.g., 100 ppm) played a larger role in the Pleistocene ice-age-type temperature variations than in causing global temperature changes due to anthropogenic increases.

An Improved Method of Predicting Extinction Coefficients for the Determination of Protein Concentration.

PubMed

Hilario, Eric C; Stern, Alan; Wang, Charlie H; Vargas, Yenny W; Morgan, Charles J; Swartz, Trevor E; Patapoff, Thomas W

2017-01-01

Concentration determination is an important method of protein characterization required in the development of protein therapeutics. There are many known methods for determining the concentration of a protein solution, but the easiest to implement in a manufacturing setting is absorption spectroscopy in the ultraviolet region. For typical proteins composed of the standard amino acids, absorption at wavelengths near 280 nm is due to the three amino acid chromophores tryptophan, tyrosine, and phenylalanine in addition to a contribution from disulfide bonds. According to the Beer-Lambert law, absorbance is proportional to concentration and path length, with the proportionality constant being the extinction coefficient. Typically the extinction coefficient of proteins is experimentally determined by measuring a solution absorbance then experimentally determining the concentration, a measurement with some inherent variability depending on the method used. In this study, extinction coefficients were calculated based on the measured absorbance of model compounds of the four amino acid chromophores. These calculated values for an unfolded protein were then compared with an experimental concentration determination based on enzymatic digestion of proteins. The experimentally determined extinction coefficient for the native proteins was consistently found to be 1.05 times the calculated value for the unfolded proteins for a wide range of proteins with good accuracy and precision under well-controlled experimental conditions. The value of 1.05 times the calculated value was termed the predicted extinction coefficient. Statistical analysis shows that the differences between predicted and experimentally determined coefficients are scattered randomly, indicating no systematic bias between the values among the proteins measured. The predicted extinction coefficient was found to be accurate and not subject to the inherent variability of experimental methods. We propose the use of a predicted extinction coefficient for determining the protein concentration of therapeutic proteins starting from early development through the lifecycle of the product. LAY ABSTRACT: Knowing the concentration of a protein in a pharmaceutical solution is important to the drug's development and posology. There are many ways to determine the concentration, but the easiest one to use in a testing lab employs absorption spectroscopy. Absorbance of ultraviolet light by a protein solution is proportional to its concentration and path length; the proportionality constant is the extinction coefficient. The extinction coefficient of a protein therapeutic is usually determined experimentally during early product development and has some inherent method variability. In this study, extinction coefficients of several proteins were calculated based on the measured absorbance of model compounds. These calculated values for an unfolded protein were then compared with experimental concentration determinations based on enzymatic digestion of the proteins. The experimentally determined extinction coefficient for the native protein was 1.05 times the calculated value for the unfolded protein with good accuracy and precision under controlled experimental conditions, so the value of 1.05 times the calculated coefficient was called the predicted extinction coefficient. Comparison of predicted and measured extinction coefficients indicated that the predicted value was very close to the experimentally determined values for the proteins. The predicted extinction coefficient was accurate and removed the variability inherent in experimental methods. © PDA, Inc. 2017.

The Research of Feature Extraction Method of Liver Pathological Image Based on Multispatial Mapping and Statistical Properties

PubMed Central

Liu, Huiling; Xia, Bingbing; Yi, Dehui

2016-01-01

We propose a new feature extraction method of liver pathological image based on multispatial mapping and statistical properties. For liver pathological images of Hematein Eosin staining, the image of R and B channels can reflect the sensitivity of liver pathological images better, while the entropy space and Local Binary Pattern (LBP) space can reflect the texture features of the image better. To obtain the more comprehensive information, we map liver pathological images to the entropy space, LBP space, R space, and B space. The traditional Higher Order Local Autocorrelation Coefficients (HLAC) cannot reflect the overall information of the image, so we propose an average correction HLAC feature. We calculate the statistical properties and the average gray value of pathological images and then update the current pixel value as the absolute value of the difference between the current pixel gray value and the average gray value, which can be more sensitive to the gray value changes of pathological images. Lastly the HLAC template is used to calculate the features of the updated image. The experiment results show that the improved features of the multispatial mapping have the better classification performance for the liver cancer. PMID:27022407

N values estimation based on photon flux simulation with Geant4 toolkit.

PubMed

Sun, Z J; Danjaji, M; Kim, Y

2018-06-01

N values are routinely introduced in photon activation analysis (PAA) as the ratio of special activities of product nuclides to compare the relative intensities of different reaction channels. They determine the individual activities of each radioisotope and the total activity of the sample, which are the primary concerns of radiation safety. Traditionally, N values are calculated from the gamma spectroscopy in real measurements by normalizing the activities of individual nuclides to the reference reaction [ 58 Ni(γ, n) 57 Ni] of the nickel monitor simultaneously irradiated in photon activation. Is it possible to use photon flux simulated by Monte Carlo software to calculate N values even before the actual irradiation starts? This study has applied Geant4 toolkit, a popular platform of simulating the passage of particles through matter, to generate photon flux in the samples. Assisted with photonuclear cross section from IAEA database, it is feasible to predict N values in different experimental setups for simulated target material. We have validated of this method and its consistency with Geant4. Results also show that N values are highly correlated with the beam parameters of incoming electrons and the setup of the electron-photon converter. Copyright © 2018 Elsevier Ltd. All rights reserved.

Ozone Depletion Potential of CH3Br

NASA Technical Reports Server (NTRS)

Sander, Stanley P.; Ko, Malcolm K. W.; Sze, Nien Dak; Scott, Courtney; Rodriquez, Jose M.; Weisenstein, Debra K.

1998-01-01

The ozone depletion potential (ODP) of methyl bromide (CH3Br) can be determined by combining the model-calculated bromine efficiency factor (BEF) for CH3Br and its atmospheric lifetime. This paper examines how changes in several key kinetic data affect BEF. The key reactions highlighted in this study include the reaction of BrO + H02, the absorption cross section of HOBr, the absorption cross section and the photolysis products of BrON02, and the heterogeneous conversion of BrON02 to HOBR and HN03 on aerosol particles. By combining the calculated BEF with the latest estimate of 0.7 year for the atmospheric lifetime of CH3Br, the likely value of ODP for CH3Br is 0.39. The model-calculated concentration of HBr (approximately 0.3 pptv) in the lower stratosphere is substantially smaller than the reported measured value of about I pptv. Recent publications suggested models can reproduce the measured value if one assumes a yield for HBr from the reaction of BrO + OH or from the reaction of BrO + H02. Although the DeAlore et al. evaluation concluded any substantial yield of HBr from BrO + HO2 is unlikely, for completeness, we calculate the effects of these assumed yields on BEF for CH3Br. Our calculations show that the effects are minimal: practically no impact for an assumed 1.3% yield of HBr from BrO + OH and 10% smaller for an assumed 0.6% yield from BrO + H02.

Ozone Depletion Potential of CH3Br. Appendix H

NASA Technical Reports Server (NTRS)

Ko, Malcolm K. W.; Sze, Nien Dak; Scott, Courtney; Rodriguez, Jose M.; Weisenstein, Debra K.; Sander, Stanley P.

1998-01-01

The ozone depletion potential (ODP) of methyl bromide (CH3Br) can be determined by combining the model-calculated bromine efficiency factor (BEF) for CH3Br and its atmospheric lifetime. This paper examines how changes in several key kinetic data affect BEF. The key reactions highlighted in this study include the reaction of BrO + HO2, the absorption cross section of HOBr, the absorption cross section and the photolysis products of BrONO2, and the heterogeneous conversion of BrONO2 to HOBr and HNO3 on aerosol particles. By combining the calculated BEF with the latest estimate of 0.7 year for the atmospheric lifetime of CH3Br, the likely value of ODP for CH3Br is 0.39. The model-calculated concentration of HBr (approx. 0.3 pptv) in the lower stratosphere is substantially smaller than the reported measured value of about 1 pptv. Recent publications suggested models can reproduce the measured value if one assumes a yield for HBr from the reaction of BrO + OH or from the reaction of BrO + HO2. Although the evaluation concluded any substantial yield of HBr from BrO + HO2 is unlikely, for completeness, we calculate the effects of these assumed yields on BEF for CH3Br. Our calculations show that the effects are minimal: practically no impact for an assumed 1.3% yield of HBr from BrO + OH and 10% smaller for an assumed 0.6% yield from BrO + HO2.

Pseudospectral calculation of helium wave functions, expectation values, and oscillator strength

NASA Astrophysics Data System (ADS)

Grabowski, Paul E.; Chernoff, David F.

2011-10-01

We show that the pseudospectral method is a powerful tool for finding precise solutions of Schrödinger’s equation for two-electron atoms with general angular momentum. Realizing the method’s full promise for atomic calculations requires special handling of singularities due to two-particle Coulomb interactions. We give a prescription for choosing coordinates and subdomains whose efficacy we illustrate by solving several challenging problems. One test centers on the determination of the nonrelativistic electric dipole oscillator strength for the helium 11S→21P transition. The result achieved, 0.27616499(27), is comparable to the best in the literature. The formally equivalent length, velocity, and acceleration expressions for the oscillator strength all yield roughly the same accuracy. We also calculate a diverse set of helium ground-state expectation values, reaching near state-of-the-art accuracy without the necessity of implementing any special-purpose numerics. These successes imply that general matrix elements are directly and reliably calculable with pseudospectral methods. A striking result is that all the relevant quantities tested in this paper—energy eigenvalues, S-state expectation values and a bound-bound dipole transition between the lowest energy S and P states—converge exponentially with increasing resolution and at roughly the same rate. Each individual calculation samples and weights the configuration space wave function uniquely but all behave in a qualitatively similar manner. These results suggest that the method has great promise for similarly accurate treatment of few-particle systems.

Simplified method for the calculation of irregular waves in the coastal zone

NASA Astrophysics Data System (ADS)

Leont'ev, I. O.

2011-04-01

A method applicable for the estimation of the wave parameters along a set bottom profile is suggested. It takes into account the principal processes having an influence on the waves in the coastal zone: the transformation, refraction, bottom friction, and breaking. The ability to use a constant mean value of the friction coefficient under conditions of sandy shores is implied. The wave breaking is interpreted from the viewpoint of the concept of the limiting wave height at a given depth. The mean and root-mean-square wave heights are determined by the height distribution function, which transforms under the effect of the breaking. The verification of the method on the basis of the natural data shows that the calculation results reproduce the observed variations of the wave heights in a wide range of conditions, including profiles with underwater bars. The deviations from the calculated values mostly do not exceed 25%, and the mean square error is 11%. The method does not require a preliminary setting and can be implemented in the form of a relatively simple calculator accessible even for an inexperienced user.

Computer-aided diagnostic system for diffuse liver diseases with ultrasonography by neural networks

NASA Astrophysics Data System (ADS)

Ogawa, K.; Fukushima, M.; Kubota, K.; Hisa, N.

1998-12-01

The aim of the study is to establish a computer-aided diagnostic system for diffuse liver diseases such as chronic active hepatitis (CAH) and liver cirrhosis (LC). The authors introduced an artificial neural network in the classification of these diseases. In this system the neural network was trained by feature parameters extracted from B-mode ultrasonic images of normal liver (NL), CAH and LC. For input data the authors used six parameters calculated by a region of interest (ROI) and a parameter calculated by five ROIs in each image. They were variance of pixel values, coefficient of variation, annular Fourier power spectrum, longitudinal Fourier power spectrum which were calculated for the ROI, and variation of the means of the five ROIs. In addition, the authors used two more parameters calculated from a co-occurrence matrix of pixel values in the ROI. The results showed that the neural network classifier was 83.8% in sensitivity for LC, 90.0% in sensitivity for CAH and 93.6% in specificity, and the system was considered to be helpful for clinical and educational use.

Global Pattern of Potential Evaporation Calculated from the Penman-Monteith Equation Using Satellite and Assimilated Data

NASA Technical Reports Server (NTRS)

Choudhury, Bhaskar J.

1997-01-01

Potential evaporation (E(0)) has been found to be useful in many practical applications and in research for setting a reference level for actual evaporation. All previous estimates of regional or global E(0) are based upon empirical formulae using climatologic meteorologic measurements at isolated stations (i.e., point data). However, the Penman-Monteith equation provides a physically based approach for computing E(0), and by comparing 20 different methods of estimating E(0), Jensen et al. (1990) showed that the Penman-Monteith equation provides the most accurate estimate of monthly E(0) from well-watered grass or alfalfa. In the present study, monthly total E(0) for 24 months (January 1987 to December 1988) was calculated from the Penman-Monteith equation, with prescribed albedo of 0.23 and surface resistance of 70 s/m, which are considered to be representative of actively growing well-watered grass covering the ground. These calculations have been done using spatially representative data derived from satellite observations and data assimilation results. Satellite observations were used to obtain solar radiation, fractional cloud cover, air temperature, and vapor pressure, while four-dimensional data assimilation results were used to calculate the aerodynamic resistance. Meteorologic data derived from satellite observations were compared with the surface measurements to provide a measure of accuracy. The accuracy of the calculated E(0) values was assessed by comparing with lysimeter observations for evaporation from well-watered grass at 35 widely distributed locations, while recognizing that the period of present calculations was not concurrent with the lysimeter measurements and the spatial scales of these measurements and calculations are vastly different. These comparisons suggest that the error in the calculated E(0) values may not be exceeded, on average, 20% for any month or location, but are more likely to be about 15%. These uncertainties are difficult to quantify for mountainous areas or locations close to extensive water bodies. The difference between the calculated and observed E(0) is about 5% when all month and locations were considered. Errors are expected to be less than 15% for averages of E(0) over large areas or several months. Further comparisons with lysimeter observations could provide a better appraisal of the calculated values. Global pattern of E(0) was presented, together with zonal average values.

The effect of nanoparticle surfactant polarization on trapping depth of vegetable insulating oil-based nanofluids

NASA Astrophysics Data System (ADS)

Li, Jian; Du, Bin; Wang, Feipeng; Yao, Wei; Yao, Shuhan

2016-02-01

Nanoparticles can generate charge carrier trapping and reduce the velocity of streamer development in insulating oils ultimately leading to an enhancement of the breakdown voltage of insulating oils. Vegetable insulating oil-based nanofluids with three sizes of monodispersed Fe3O4 nanoparticles were prepared and their trapping depths were measured by thermally stimulated method (TSC). It is found that the nanoparticle surfactant polarization can significantly influence the trapping depth of vegetable insulating oil-based nanofluids. A nanoparticle polarization model considering surfactant polarization was proposed to calculate the trapping depth of the nanofluids at different nanoparticle sizes and surfactant thicknesses. The results show the calculated values of the model are in a fairly good agreement with the experimental values.

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.

Adjacent bin stability evaluating for feature description

NASA Astrophysics Data System (ADS)

Nie, Dongdong; Ma, Qinyong

2018-04-01

Recent study improves descriptor performance by accumulating stability votes for all scale pairs to compose the local descriptor. We argue that the stability of a bin depends on the differences across adjacent pairs more than the differences across all scale pairs, and a new local descriptor is composed based on the hypothesis. A series of SIFT descriptors are extracted from multiple scales firstly. Then the difference value of the bin across adjacent scales is calculated, and the stability value of a bin is calculated based on it and accumulated to compose the final descriptor. The performance of the proposed method is evaluated with two popular matching datasets, and compared with other state-of-the-art works. Experimental results show that the proposed method performs satisfactorily.

[Calculation on ecological security baseline based on the ecosystem services value and the food security].

PubMed

He, Ling; Jia, Qi-jian; Li, Chao; Xu, Hao

2016-01-01

The rapid development of coastal economy in Hebei Province caused rapid transition of coastal land use structure, which has threatened land ecological security. Therefore, calculating ecosystem service value of land use and exploring ecological security baseline can provide the basis for regional ecological protection and rehabilitation. Taking Huanghua, a city in the southeast of Hebei Province, as an example, this study explored the joint point, joint path and joint method between ecological security and food security, and then calculated the ecological security baseline of Huanghua City based on the ecosystem service value and the food safety standard. The results showed that ecosystem service value of per unit area from maximum to minimum were in this order: wetland, water, garden, cultivated land, meadow, other land, salt pans, saline and alkaline land, constructive land. The order of contribution rates of each ecological function value from high to low was nutrient recycling, water conservation, entertainment and culture, material production, biodiversity maintenance, gas regulation, climate regulation and environmental purification. The security baseline of grain production was 0.21 kg · m⁻², the security baseline of grain output value was 0.41 yuan · m⁻², the baseline of ecosystem service value was 21.58 yuan · m⁻², and the total of ecosystem service value in the research area was 4.244 billion yuan. In 2081 the ecological security will reach the bottom line and the ecological system, in which human is the subject, will be on the verge of collapse. According to the ecological security status, Huanghua can be divided into 4 zones, i.e., ecological core protection zone, ecological buffer zone, ecological restoration zone and human activity core zone.

Effects of Solid Solution Strengthening Elements Mo, Re, Ru, and W on Transition Temperatures in Nickel-Based Superalloys with High γ'-Volume Fraction: Comparison of Experiment and CALPHAD Calculations

NASA Astrophysics Data System (ADS)

Ritter, Nils C.; Sowa, Roman; Schauer, Jan C.; Gruber, Daniel; Goehler, Thomas; Rettig, Ralf; Povoden-Karadeniz, Erwin; Koerner, Carolin; Singer, Robert F.

2018-06-01

We prepared 41 different superalloy compositions by an arc melting, casting, and heat treatment process. Alloy solid solution strengthening elements were added in graded amounts, and we measured the solidus, liquidus, and γ'-solvus temperatures of the samples by DSC. The γ'-phase fraction increased as the W, Mo, and Re contents were increased, and W showed the most pronounced effect. Ru decreased the γ'-phase fraction. Melting temperatures (i.e., solidus and liquidus) were increased by addition of Re, W, and Ru (the effect increased in that order). Addition of Mo decreased the melting temperature. W was effective as a strengthening element because it acted as a solid solution strengthener and increased the fraction of fine γ'-precipitates, thus improving precipitation strengthening. Experimentally determined values were compared with calculated values based on the CALPHAD software tools Thermo-Calc (databases: TTNI8 and TCNI6) and MatCalc (database ME-NI). The ME-NI database, which was specially adapted to the present investigation, showed good agreement. TTNI8 also showed good results. The TCNI6 database is suitable for computational design of complex nickel-based superalloys. However, a large deviation remained between the experiment results and calculations based on this database. It also erroneously predicted γ'-phase separations and failed to describe the Ru-effect on transition temperatures.

Fabrication and electrical characterizations of graphene nanocomposite thin film based heterojunction diode

NASA Astrophysics Data System (ADS)

Rahim, Ishrat; Shah, Mutabar; Iqbal, Mahmood; Wahab, Fazal; Khan, Afzal; Khan, Shah Haider

2017-11-01

The use of graphene in electronic devices is becoming attractive due to its inherent scalability and is thus well suited for flexible electronic devices. Here we present the electrical characterization of heterojunction diode, based on the nanocomposite of graphene (G) with silver nanoparticles (Ag NPs), at room temperature. The diode was fabricated by depositing nanocomposite on the n-Si substrate. The current - voltage (I - V) characteristic of the fabricated junction shows rectifying behavior similar to a Schottky junction. The junction parameters such as ideality factor (n), series resistance (Rs), and barrier height (ϕb) has been extracted, using various methods, from the experimentally obtained I - V data. The measured values of n, Rs and ϕb are 3.86, 45 Ω and 0.367 eV, respectively, as calculated from the I - V curve. The numerical values of these parameters calculated by different methods are in good agreement with each other showing the consistency of the applied calculating techniques. The conduction mechanism of the fabricated diode seems to have been dominated by the Trap Charge Limited Conduction (TCLC) behavior. The energy distribution of interface states density determined from forward bias I - V characteristic shows an exponential decrease with bias from 27 × 1013 cm-2 eV-1 at (Ec - 0.345) eV to 3 × 1013 cm-2 eV-1at (Ec - 0.398) eV.

Simplex volume analysis for finding endmembers in hyperspectral imagery

NASA Astrophysics Data System (ADS)

Li, Hsiao-Chi; Song, Meiping; Chang, Chein-I.

2015-05-01

Using maximal simplex volume as an optimal criterion for finding endmembers is a common approach and has been widely studied in the literature. Interestingly, very little work has been reported on how simplex volume is calculated. It turns out that the issue of calculating simplex volume is much more complicated and involved than what we may think. This paper investigates this issue from two different aspects, geometric structure and eigen-analysis. The geometric structure is derived from its simplex structure whose volume can be calculated by multiplying its base with its height. On the other hand, eigen-analysis takes advantage of the Cayley-Menger determinant to calculate the simplex volume. The major issue of this approach is that when the matrix is ill-rank where determinant is desired. To deal with this problem two methods are generally considered. One is to perform data dimensionality reduction to make the matrix to be of full rank. The drawback of this method is that the original volume has been shrunk and the found volume of a dimensionality-reduced simplex is not the real original simplex volume. Another is to use singular value decomposition (SVD) to find singular values for calculating simplex volume. The dilemma of this method is its instability in numerical calculations. This paper explores all of these three methods in simplex volume calculation. Experimental results show that geometric structure-based method yields the most reliable simplex volume.

Processing Device for High-Speed Execution of an Xrisc Computer Program

NASA Technical Reports Server (NTRS)

Ng, Tak-Kwong (Inventor); Mills, Carl S. (Inventor)

2016-01-01

A processing device for high-speed execution of a computer program is provided. A memory module may store one or more computer programs. A sequencer may select one of the computer programs and controls execution of the selected program. A register module may store intermediate values associated with a current calculation set, a set of output values associated with a previous calculation set, and a set of input values associated with a subsequent calculation set. An external interface may receive the set of input values from a computing device and provides the set of output values to the computing device. A computation interface may provide a set of operands for computation during processing of the current calculation set. The set of input values are loaded into the register and the set of output values are unloaded from the register in parallel with processing of the current calculation set.

Calculations of stopping powers of 100 eV-30 keV electrons in 31 elemental solids

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

Tanuma, S.; Powell, C. J.; Penn, D. R.

We present calculated electron stopping powers (SPs) for 31 elemental solids (Li, Be, glassy C, graphite, diamond, Na, Mg, K, Sc, Ti, V, Fe, Y, Zr, Nb, Mo, Ru, Rh, In, Sn, Cs, Gd, Tb, Dy, Hf, Ta, W, Re, Os, Ir, and Bi). These SPs were determined with an algorithm previously used for the calculation of electron inelastic mean free paths and from energy-loss functions (ELFs) derived from experimental optical data. The SP calculations were made for electron energies between 100 eV and 30 keV and supplement our earlier SP calculations for ten additional solids (Al, Si, Cr, Ni,more » Cu, Ge, Pd, Ag, Pt, and Au). Plots of SP versus atomic number for the group of 41 solids show clear trends. Multiple peaks and shoulders are seen that result from the contributions of valence-electron and various inner-shell excitations. Satisfactory agreement was found between the calculated SPs and values from the relativistic Bethe SP equation with recommended values of the mean excitation energy (MEE) for energies above 10 keV. We determined effective MEEs versus maximum excitation energy from the ELFs for each solid. Plots of effective MEE versus atomic number showed the relative contributions of valence-electron and different core-electron excitations to the MEE. For a maximum excitation energy of 30 keV, our effective MEEs agreed well for Be, graphite, Na, Al, and Si with recommended MEEs; a difference for Li was attributed to sample oxidation in the SP measurements for the recommended MEE. Substantially different effective MEEs were found for the three carbon allotropes (graphite, diamond, and glassy C)« less

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

Zhong, H; Li, H; Gordon, J

Purpose: To investigate radiotherapy outcomes by incorporating 4DCT-based physiological and tumor elasticity functions for lung cancer patients. Methods: 4DCT images were acquired from 28 lung SBRT patients before radiation treatment. Deformable image registration (DIR) was performed from the end-inhale to the end-exhale using a B-Spline-based algorithm (Elastix, an open source software package). The resultant displacement vector fields (DVFs) were used to calculate a relative Jacobian function (RV) for each patient. The computed functions in the lung and tumor regions represent lung ventilation and tumor elasticity properties, respectively. The 28 patients were divided into two groups: 16 with two-year tumor localmore » control (LC) and 12 with local failure (LF). The ventilation and elasticity related RV functions were calculated for each of these patients. Results: The LF patients have larger RV values than the LC patients. The mean RV value in the lung region was 1.15 (±0.67) for the LF patients, higher than 1.06 (±0.59) for the LC patients. In the tumor region, the elasticity-related RV values are 1.2 (±0.97) and 0.86 (±0.64) for the LF and LC patients, respectively. Among the 16 LC patients, 3 have the mean RV values greater than 1.0 in the tumors. These tumors were located near the diaphragm, where the displacements are relatively large.. RV functions calculated in the tumor were better correlated with treatment outcomes than those calculated in the lung. Conclusion: The ventilation and elasticity-related RV functions in the lung and tumor regions were calculated from 4DCT image and the resultant values showed differences between the LC and LF patients. Further investigation of the impact of the displacements on the computed RV is warranted. Results suggest that the RV images might be useful for evaluation of treatment outcome for lung cancer patients.« less

Prognostic implications of 62Cu-diacetyl-bis (N4-methylthiosemicarbazone) PET/CT in patients with glioma.

PubMed

Toriihara, Akira; Ohtake, Makoto; Tateishi, Kensuke; Hino-Shishikura, Ayako; Yoneyama, Tomohiro; Kitazume, Yoshio; Inoue, Tomio; Kawahara, Nobutaka; Tateishi, Ukihide

2018-05-01

The potential of positron emission tomography/computed tomography using 62 Cu-diacetyl-bis (N 4 -methylthiosemicarbazone) ( 62 Cu-ATSM PET/CT), which was originally developed as a hypoxic tracer, to predict therapeutic resistance and prognosis has been reported in various cancers. Our purpose was to investigate prognostic value of 62 Cu-ATSM PET/CT in patients with glioma, compared to PET/CT using 2-deoxy-2-[ 18 F]fluoro-D-glucose ( 18 F-FDG). 56 patients with glioma of World Health Organization grade 2-4 were enrolled. All participants had undergone both 62 Cu-ATSM PET/CT and 18 F-FDG PET/CT within mean 33.5 days prior to treatment. Maximum standardized uptake value and tumor/background ratio were calculated within areas of increased radiotracer uptake. The prognostic significance for progression-free survival and overall survival were assessed by log-rank test and Cox's proportional hazards model. Disease progression and death were confirmed in 37 and 27 patients in follow-up periods, respectively. In univariate analysis, there was significant difference of both progression-free survival and overall survival in age, tumor grade, history of chemoradiotherapy, maximum standardized uptake value and tumor/background ratio calculated using 62 Cu-ATSM PET/CT. Multivariate analysis revealed that maximum standardized uptake value calculated using 62 Cu-ATSM PET/CT was an independent predictor of both progression-free survival and overall survival (p < 0.05). In a subgroup analysis including patients of grade 4 glioma, only the maximum standardized uptake values calculated using 62 Cu-ATSM PET/CT showed significant difference of progression-free survival (p < 0.05). 62 Cu-ATSM PET/CT is a more promising imaging method to predict prognosis of patients with glioma compared to 18 F-FDG PET/CT.

An Intercomparison of Lidar Ozone and Temperature Measurements From the SOLVE Mission With Predicted Model Values

NASA Technical Reports Server (NTRS)

Burris, John; McGee, Thomas J.; Hoegy, Walt; Lait, Leslie; Sumnicht, Grant; Twigg, Larry; Heaps, William

2000-01-01

Temperature profiles acquired by Goddard Space Flight Center's AROTEL lidar during the SOLVE mission onboard NASA's DC-8 are compared with predicted values from several atmospheric models (DAO, NCEP and UKMO). The variability in the differences between measured and calculated temperature fields was approximately 5 K. Retrieved temperatures within the polar vortex showed large regions that were significantly colder than predicted by the atmospheric models.

Design of human controlled 1 DOF right hand exoskeleton using electromyography signal

NASA Astrophysics Data System (ADS)

Azzam, M.; Wijaya, S. K.; Prawito

2017-07-01

Exoskeleton in general is a structure that is anatomically designed to be able to accommodate the physical movement of its user and provide additional strength. The use of EMG signal to control a 1 DOF right arm exoskeleton is evaluated in this research. This research aims to achieve optimum control using EMG signal. EMG signal is a variation of voltage that occurs when muscle contracts hence its strong correlation with the user's intention of movement. The RMS values of each EMG signal that originates from bicep and tricep muscle are calculated and processed to determine the direction and speed of rotation of a DC motor that actuates the exoskeleton. The RMS calculation is conducted at various array length that will theoretically affect its accuracy. The difference between those two RMS values is then calculated and interpreted as the intention of flexion or extension movement that will control the DC motor rotational direction. The absolute value of the RMS difference multiplied with a gain factor is used to regulate the duty cycle of a PWM signal that is used to control the rotational speed of the DC motor. To achieve the smallest settling time, array length and gain factor were varied. The test was conducted in two stages, static and dynamic tests. The test result shows a trend where the settling time decreases when array length is shortened and gain is increased. It shows that optimum control can be achieved by selecting the right array length and gain.

Textural feature calculated from segmental fluences as a modulation index for VMAT.

PubMed

Park, So-Yeon; Park, Jong Min; Kim, Jung-In; Kim, Hyoungnyoun; Kim, Il Han; Ye, Sung-Joon

2015-12-01

Textural features calculated from various segmental fluences of volumetric modulated arc therapy (VMAT) plans were optimized to enhance its performance to predict plan delivery accuracy. Twenty prostate and twenty head and neck VMAT plans were selected retrospectively. Fluences were generated for each VMAT plan by summations of segments at sequential groups of control points. The numbers of summed segments were 5, 10, 20, 45, 90, 178 and 356. For each fluence, we investigated 6 textural features: angular second moment, inverse difference moment, contrast, variance, correlation and entropy (particular displacement distances, d = 1, 5 and 10). Spearman's rank correlation coefficients (rs) were calculated between each textural feature and several different measures of VMAT delivery accuracy. The values of rs of contrast (d = 10) with 10 segments to both global and local gamma passing rates with 2%/2 mm were 0.666 (p <0.001) and 0.573 (p <0.001), respectively. It showed rs values of -0.895 (p <0.001) and 0.727 (p <0.001) to multi-leaf collimator positional errors and gantry angle errors during delivery, respectively. The number of statistically significant rs values (p <0.05) to the changes in dose-volumetric parameters during delivery was 14 among a total of 35 tested parameters. Contrast (d = 10) with 10 segments showed higher correlations to the VMAT delivery accuracy than did the conventional modulation indices. Copyright © 2015 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

19 CFR 351.408 - Calculation of normal value of merchandise from nonmarket economy countries.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 3 2010-04-01 2010-04-01 false Calculation of normal value of merchandise from nonmarket economy countries. 351.408 Section 351.408 Customs Duties INTERNATIONAL TRADE ADMINISTRATION, DEPARTMENT OF COMMERCE ANTIDUMPING AND COUNTERVAILING DUTIES Calculation of Export Price, Constructed Export Price, Fair Value, and Normal Value §...

Validation of value of actual micromotion as a direct measure of implant micromobility after healing (secondary implant stability). An in vivo histologic and biomechanical study.

PubMed

Trisi, Paolo; Berardini, Marco; Falco, Antonello; Podaliri Vulpiani, Michele

2016-11-01

The osseointegration process replaces the surgically damaged bone with newly formed bone in contact to the implant surface. This involves some loss of primary stability, which will continue until new bone is formed providing a new stability, known as "secondary stability." A direct measurement of secondary implant stability appears fundamental to determine the period and modalities for implant loading. The aim of this study was to validate the measurement of the implant micromotion to test secondary implant stability. Twenty-four 3.8 × 11.5 mm implants (Dynamix, Cortex, Shlomi, Israel) were inserted in sheep iliac crests. The animals were sacrificed after 2 months, and the freshly retrieved bone blocks were immediately fixed on a customized device to calculate the value of actual micromotion (VAM) according to a previously described technique. Implant stability quotient (ISQ) values, reverse torque value (RTV), %bone-to-implant contact (%BIC), bone volume percentage (%BV) and crestal bone loss (CBL) were also calculated for each implant. Statistical correlations between VAM and the other parameters were calculated. Data correlation analysis between the examined parameters showed that VAM significantly correlates (P < 0.05) to RTV, %BIC, ISQ and CBL. As VAM showed to be statistical correlated to the other parameters of osseointegration, it may be used to clinically check the amount of implant osseointegration, secondary stability and CBL. Future studies are needed to confirm these results moreover. An instrument to measure VAM in the oral cavity still needs to be developed. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Helical magnetic structure and the anomalous and topological Hall effects in epitaxial B20 Fe1 -yCoyGe films

NASA Astrophysics Data System (ADS)

Spencer, Charles S.; Gayles, Jacob; Porter, Nicholas A.; Sugimoto, Satoshi; Aslam, Zabeada; Kinane, Christian J.; Charlton, Timothy R.; Freimuth, Frank; Chadov, Stanislav; Langridge, Sean; Sinova, Jairo; Felser, Claudia; Blügel, Stefan; Mokrousov, Yuriy; Marrows, Christopher H.

2018-06-01

Epitaxial films of the B20-structure compound Fe1 -yCoyGe were grown by molecular beam epitaxy on Si (111) substrates. The magnetization varied smoothly from the bulklike values of one Bohr magneton per Fe atom for FeGe to zero for nonmagnetic CoGe. The chiral lattice structure leads to a Dzyaloshinskii-Moriya interaction (DMI), and the films' helical magnetic ground state was confirmed using polarized neutron reflectometry measurements. The pitch of the spin helix, measured by this method, varies with Co content y and diverges at y ˜0.45 . This indicates a zero crossing of the DMI, which we reproduced in calculations using first-principles methods. We also measured the longitudinal and Hall resistivity of our films as a function of magnetic field, temperature, and Co content y . The Hall resistivity is expected to contain contributions from the ordinary, anomalous, and topological Hall effects. Both the anomalous and topological Hall resistivities show peaks around y ˜0.5 . Our first-principles calculations show a peak in the topological Hall constant at this value of y , related to the strong spin polarization predicted for intermediate values of y . Our calculations predict half-metallicity for y =0.6 , consistent with the experimentally observed linear magnetoresistance at this composition, and potentially related to the other unusual transport properties for intermediate value of y . While it is possible to reconcile theory with experiment for the various Hall effects for FeGe, the large topological Hall resistivities for y ˜0.5 are much larger than expected when the very small emergent fields associated with the divergence in the DMI are taken into account.

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.

Experimental evaluation of Langmuir probe sheath potential coefficient on the HL-2A tokamak

NASA Astrophysics Data System (ADS)

Nie, L.; Xu, M.; Ke, R.; Yuan, B. D.; Wu, Y. F.; Cheng, J.; Lan, T.; Yu, Y.; Hong, R. J.; Guo, D.; Ting, L.; Dong, Y. B.; Zhang, Y. P.; Song, X. M.; Zhong, W. L.; Wang, Z. H.; Sun, A. P.; Xu, J. Q.; Chen, W.; Yan, L. W.; Zou, X. L.; Duan, X. R.; HL-2A Team

2018-03-01

Systematic calibration experiment of Langmuir probe sheath potential coefficient Λ, which is a critical coefficient for estimating plasma sheath potential, has been carried out in the HL-2A tokamak deuterium plasmas. The electron energy probability function (EEPF) shows that electron outside last-closed-flux-surface (LCFS) is Maxwell distribution, but inside LCFS it changes to bi-Maxwell. Two kinds of plasma potential measuring method and three kinds Λ estmating method were compared. It is found that the estimated Λ coefficient is in the region of 2-3 outside LCFS and then increases to ~5 inside LCFS due to the high temperature electron effect. Fortunately, the results show that the commonly used value Λ  =  2.8 is still available to calculate plasma potential when we use the overestimated electron temperature measured by three-tip probe in bi-Maxwell case. Further analysis indicated this value should be corrected. Or it may lead to a error when we calculate the the electric field {{E}r} and its shear d{{E}r}/dr . The corrected value monotonically increased from ~2.2 to ~2.9 while Langmuir probe moved from 40 mm outside LCFS to 20 mm inside LCFS.

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Influence of dose calculation algorithms on the predicted dose distribution and NTCP values for NSCLC patients.

PubMed

Nielsen, Tine B; Wieslander, Elinore; Fogliata, Antonella; Nielsen, Morten; Hansen, Olfred; Brink, Carsten

2011-05-01

To investigate differences in calculated doses and normal tissue complication probability (NTCP) values between different dose algorithms. Six dose algorithms from four different treatment planning systems were investigated: Eclipse AAA, Oncentra MasterPlan Collapsed Cone and Pencil Beam, Pinnacle Collapsed Cone and XiO Multigrid Superposition, and Fast Fourier Transform Convolution. Twenty NSCLC patients treated in the period 2001-2006 at the same accelerator were included and the accelerator used for treatments were modeled in the different systems. The treatment plans were recalculated with the same number of monitor units and beam arrangements across the dose algorithms. Dose volume histograms of the GTV, PTV, combined lungs (excluding the GTV), and heart were exported and evaluated. NTCP values for heart and lungs were calculated using the relative seriality model and the LKB model, respectively. Furthermore, NTCP for the lungs were calculated from two different model parameter sets. Calculations and evaluations were performed both including and excluding density corrections. There are found statistical significant differences between the calculated dose to heart, lung, and targets across the algorithms. Mean lung dose and V20 are not very sensitive to change between the investigated dose calculation algorithms. However, the different dose levels for the PTV averaged over the patient population are varying up to 11%. The predicted NTCP values for pneumonitis vary between 0.20 and 0.24 or 0.35 and 0.48 across the investigated dose algorithms depending on the chosen model parameter set. The influence of the use of density correction in the dose calculation on the predicted NTCP values depends on the specific dose calculation algorithm and the model parameter set. For fixed values of these, the changes in NTCP can be up to 45%. Calculated NTCP values for pneumonitis are more sensitive to the choice of algorithm than mean lung dose and V20 which are also commonly used for plan evaluation. The NTCP values for heart complication are, in this study, not very sensitive to the choice of algorithm. Dose calculations based on density corrections result in quite different NTCP values than calculations without density corrections. It is therefore important when working with NTCP planning to use NTCP parameter values based on calculations and treatments similar to those for which the NTCP is of interest.

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

Nahar, Sultana N., E-mail: nahar@astronomy.ohio-state.edu

The atomic parameters–oscillator strengths, line strengths, radiative decay rates (A), and lifetimes–for fine structure transitions of electric dipole (E1) type for the astrophysically abundant ion Ne IV are presented. The results include 868 fine structure levels with n≤ 10, l≤ 9, and 1/2≤J≤ 19/2 of even and odd parities, and the corresponding 83,767 E1 transitions. The calculations were carried out using the relativistic Breit–Pauli R-matrix method in the close coupling approximation. The transitions have been identified spectroscopically using an algorithm based on quantum defect analysis and other criteria. The calculated energies agree with the 103 observed and identified energies to withinmore » 3% or better for most of the levels. Some larger differences are also noted. The A-values show good to fair agreement with the very limited number of available transitions in the table compiled by NIST, but show very good agreement with the latest published multi-configuration Hartree–Fock calculations. The present transitions should be useful for diagnostics as well as for precise and complete spectral modeling in the soft X-ray to infra-red regions of astrophysical and laboratory plasmas. -- Highlights: •The first application of BPRM method for accurate E1 transitions in Ne IV is reported. •Amount of atomic data (n going up to 10) is complete for most practical applications. •The calculated energies are in very good agreement with most observed levels. •Very good agreement of A-values and lifetimes with other relativistic calculations. •The results should provide precise nebular abundances, chemical evolution etc.« less

Quantum size effect in the photoluminescence properties of p-type semiconducting transparent CuAlO2 nanoparticles

NASA Astrophysics Data System (ADS)

Narayan Banerjee, Arghya; Woo Joo, Sang; Min, Bong-Ki

2012-12-01

Photoluminescence properties of CuAlO2 nanoparticles, deposited by a cost-effective direct current sputtering technique, have been studied. The nanoparticles show room-temperature photoluminescence peaks of near-band-edge emission due to recombination of free excitons. A blue-shift in the emission peaks as a decreasing function of the nanoparticle sizes is observed, which is attributed to the quantum confinement effect within the CuAlO2 nanoparticles. Theoretical calculations of bandgap enhancement values are found to be matching fairly well with that of the experimentally obtained values, confirming the existence of the quantum size effect within the nanomaterial. Approximate calculations show that the confinement effect falls within moderate-to-weak confinement regime. X-ray diffraction and electron microscopic measurements confirm the proper phase formation and nanocrystalline structure of the as-deposited nanoparticles. The room-temperature and size-dependent photoluminescence properties of this nanomaterial will be very useful for light emitting diode and similar optoelectronic applications.

Study on co-pyrolysis characteristics of rice straw and Shenfu bituminous coal blends in a fixed bed reactor.

PubMed

Li, Shuaidan; Chen, Xueli; Liu, Aibin; Wang, Li; Yu, Guangsuo

2014-03-01

Co-pyrolysis behaviors of rice straw and Shenfu bituminous coal were studied in a fixed bed reactor under nitrogen atmosphere. The pyrolysis temperatures were 700°C, 800°C and 900°C, respectively. Six different biomass ratios were used. Gas, tar components were analyzed by a gas chromatograph and a gas chromatography-mass spectrometry respectively. Under co-pyrolysis conditions, the gas volume yields are higher than the calculated values. Co-pyrolysis tar contains more phenolics, less oxygenate compounds than calculated values. The addition of biomass changes the atmosphere during the pyrolysis process and promotes tar decomposition. The SEM results show that the differences between the blended char and their parents char are not significant. The results of char yields and ultimate analysis also show that no significant interactions exist between the two kinds of particles. The changes of gas yield and components are caused by the secondary reactions and tar decomposition. Copyright © 2014 Elsevier Ltd. All rights reserved.

The Accuracy of a Near-Infrared Spectroscopy Cerebral Oximetry Device and Its Potential Value for Estimating Jugular Venous Oxygen Saturation

PubMed Central

Ikeda, Keita; MacLeod, David B; Grocott, Hilary P.; Moretti, Eugene W.; Ames, Warwick; Vacchiano, Charles

2014-01-01

Background An intriguing potential clinical use of cerebral oximeter measurements (SctO2) is the ability to noninvasively estimate jugular bulb venous oxygen saturation (SjvO2). Our purpose in this study was to determine the accuracy of the FORE-SIGHT® (CAS Medical Systems; Branford, CT), which is calibrated to a weighted average of 70% (SjvO2) and 30% arterial saturation, for Food and Drug Administration pre-market approval 510 (k) certification by adapting an industry standard protocol, ISO 9919:2005 [www.ISO.org] (used for pulse oximeters) and to evaluate the use of SctO2 and SpO2 measurements to noninvasively estimate jugular venous oxygen saturation (SnvO2). Methods Paired blood gas samples from the radial artery and the jugular venous bulb were collected from 20 healthy volunteers undergoing progressive oxygen desaturation from 100 to 70%. The blood sample pairs were analyzed via co-oximetry and used to calculate the approximate mixed vascular cerebral blood oxygen saturation, or reference SctO2 values (refSctO2), during increasing hypoxia. These reference values were compared to bilateral FORE-SIGHT SctO2 values recorded simultaneously with the blood gas draws to determine its accuracy. Bilateral SctO2 and SpO2 measurements were then used to calculate SnvO2 values which were compared to SjvO2. Results Two hundred forty-six arterial and 253 venous samples from 18 subjects were used in the analysis. The ipsilateral FORE-SIGHT SctO2 values showed a tolerance interval (TI) of [−10.72 10.90] Lin’s concordance correlation coefficient (CCC) with standard error (SE) of 0.83 ± 0.073 with the refSctO2 values calculated using arterial and venous blood gases. The combined data had a CCC of 0. 81 + 0.059 with TI of [−9.22 9.40] with overall bias was 0.09% and amplitude of the root mean square of error after it was corrected with random effects analysis was 2.92%. The bias and variability values between the ipsilateral and the contralateral FORE-SIGHT SctO2 measurements varied from person to person. The SnvO2 calculated from the ipsilateral SctO2 and SpO2 data showed a CCC + SE of 0.79 ± 0.088, TI = [−14.93 15.33], slope of 0.98, Y-Intercept of 1.14%) with SjvO2 values with a bias of 0.20% and an Arms of 4.08%. The SnvO2 values calculated independently from contralateral forehead FORE-SIGHT SctO2 values were not as correlated with the SjvO2 values (contralateral side CCC + SE = 0.72 ± 0.118, TI = [−14.86 15.20], slope of 0.66 and y-intercept of 20.36%). Conclusions The FORE-SIGHT cerebral oximeter was able to estimate oxygen saturation within the tissues of the frontal lobe under conditions of normocapnia and varying degrees of hypoxia (with 95% confidence interval of [−5.60 5.78] with ipsilateral blood ample data). These findings from healthy volunteers also suggest that the use of the calculated SnvO2 derived from SctO2 and SpO2 values may be a reasonable noninvasive method of estimating SjvO2 and therefore global cerebral oxygen consumption in the clinical setting. Further laboratory and clinical research is required to define the clinical utility of near-infrared spectroscopy determination of SctO2 and SnvO2 in the operating room setting. PMID:25313967

The accuracy of a near-infrared spectroscopy cerebral oximetry device and its potential value for estimating jugular venous oxygen saturation.

PubMed

Ikeda, Keita; MacLeod, David B; Grocott, Hilary P; Moretti, Eugene W; Ames, Warwick; Vacchiano, Charles

2014-12-01

An intriguing potential clinical use of cerebral oximeter measurements (SctO2) is the ability to noninvasively estimate jugular bulb venous oxygen saturation (SjvO2). Our purpose in this study was to determine the accuracy of the FORE-SIGHT(®) (CAS Medical Systems, Branford, CT), which is calibrated to a weighted average of 70% (SjvO2) and 30% arterial saturation, for Food and Drug Administration pre-market approval 510(k) certification by adapting an industry standard protocol, ISO 9919:2005 (www.ISO.org) (used for pulse oximeters), and to evaluate the use of SctO2 and SpO2 measurements to noninvasively estimate jugular venous oxygen saturation (SnvO2). Paired blood gas samples from the radial artery and the jugular venous bulb were collected from 20 healthy volunteers undergoing progressive oxygen desaturation from 100% to 70%. The blood sample pairs were analyzed via co-oximetry and used to calculate the approximate mixed vascular cerebral blood oxygen saturation, or reference SctO2 values (refSctO2), during increasing hypoxia. These reference values were compared to bilateral FORE-SIGHT SctO2 values recorded simultaneously with the blood gas draws to determine its accuracy. Bilateral SctO2 and SpO2 measurements were then used to calculate SnvO2 values which were compared to SjvO2. Two hundred forty-six arterial and 253 venous samples from 18 subjects were used in the analysis. The ipsilateral FORE-SIGHT SctO2 values showed a tolerance interval (TI) of [-10.72 to 10.90] and Lin concordance correlation coefficient (CCC) with standard error (SE) of 0.83 ± 0.073 with the refSctO2 values calculated using arterial and venous blood gases. The ipsilateral data had a CCC of 0.81 + 0.059 with TI of [-9.22 to 9.40] with overall bias of 0.09%, and amplitude of the root mean square of error after it was corrected with random effects analysis was 2.92%. The bias and variability values between the ipsilateral and the contralateral FORE-SIGHT SctO2 measurements varied from person to person. The SnvO2 calculated from the ipsilateral SctO2 and SpO2 data showed a CCC ± SE of 0.79 ± 0.088, TI = [-14.93 to 15.33], slope of 0.98, y-intercept of 1.14% with SjvO2 values with a bias of 0.20% and an Arms of 4.08%. The SnvO2 values calculated independently from contralateral forehead FORE-SIGHT SctO2 values were not as correlated with the SjvO2 values (contralateral side CCC + SE = 0.72 ± 0.118, TI = [-14.86 to 15.20], slope of 0.66, and y-intercept of 20.36%). The FORE-SIGHT cerebral oximeter was able to estimate oxygen saturation within the tissues of the frontal lobe under conditions of normocapnia and varying degrees of hypoxia (with 95% confidence interval of [-5.60 to 5.78] with ipsilateral blood sample data). These findings from healthy volunteers also suggest that the use of the calculated SnvO2 derived from SctO2 and SpO2 values may be a reasonable noninvasive method of estimating SjvO2 and therefore global cerebral oxygen consumption in the clinical setting. Further laboratory and clinical research is required to define the clinical utility of near-infrared spectroscopy determination of SctO2 and SnvO2 in the operating room setting.

Isotopic Composition of Methane and Inferred Methanogenic Substrates Along a Salinity Gradient in a Hypersaline Microbial Mat System

NASA Astrophysics Data System (ADS)

Potter, Elyn G.; Bebout, Brad M.; Kelley, Cheryl A.

2009-05-01

The importance of hypersaline environments over geological time, the discovery of similar habitats on Mars, and the importance of methane as a biosignature gas combine to compel an understanding of the factors important in controlling methane released from hypersaline microbial mat environments. To further this understanding, changes in stable carbon isotopes of methane and possible methanogenic substrates in microbial mat communities were investigated as a function of salinity here on Earth. Microbial mats were sampled from four different field sites located within salterns in Baja California Sur, Mexico. Salinities ranged from 50 to 106 parts per thousand (ppt). Pore water and microbial mat samples were analyzed for the carbon isotopic composition of dissolved methane, dissolved inorganic carbon (DIC), and mat material (particulate organic carbon or POC). The POC δ13C values ranged from -6.7 to -13.5%, and DIC δ13C values ranged from -1.4 to -9.6%. These values were similar to previously reported values. The δ13C values of methane ranged from -49.6 to -74.1%; the methane most enriched in 13C was obtained from the highest salinity area. The apparent fractionation factors between methane and DIC, and between methane and POC, within the mats were also determined and were found to change with salinity. The apparent fractionation factors ranged from 1.042 to 1.077 when calculated using DIC and from 1.038 to 1.068 when calculated using POC. The highest-salinity area showed the least fractionation, the moderate-salinity area showed the highest fractionation, and the lower-salinity sites showed fractionations that were intermediate. These differences in fractionation are most likely due to changes in the dominant methanogenic pathways and substrates used at the different sites because of salinity differences.

Calculation of equivalent friction coefficient for castor seed by single screw press

NASA Astrophysics Data System (ADS)

Liu, R.; Xiao, Z.; Li, C.; Zhang, L.; Li, P.; Li, H.; Zhang, A.; Tang, S.; Sun, F.

2017-08-01

Based on the traction angle and transportation rate equation, castor beans were pressed by application of single screw under different cake diameter and different screw speed. The results showed that the greater the cake diameter and screw rotation speed, the greater the actual transmission rate was. The equivalent friction coefficient was defined and calculated as 0.4136, and the friction coefficients between press material and screw, bar cage were less than the equivalent friction coefficient value.

[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.

Comparison of internal dosimetry factors for three classes of adult computational phantoms with emphasis on I-131 in the thyroid

NASA Astrophysics Data System (ADS)

Lamart, Stephanie; Bouville, Andre; Simon, Steven L.; Eckerman, Keith F.; Melo, Dunstana; Lee, Choonsik

2011-11-01

The S values for 11 major target organs for I-131 in the thyroid were compared for three classes of adult computational human phantoms: stylized, voxel and hybrid phantoms. In addition, we compared specific absorbed fractions (SAFs) with the thyroid as a source region over a broader photon energy range than the x- and gamma-rays of I-131. The S and SAF values were calculated for the International Commission on Radiological Protection (ICRP) reference voxel phantoms and the University of Florida (UF) hybrid phantoms by using the Monte Carlo transport method, while the S and SAF values for the Oak Ridge National Laboratory (ORNL) stylized phantoms were obtained from earlier publications. Phantoms in our calculations were for adults of both genders. The 11 target organs and tissues that were selected for the comparison of S values are brain, breast, stomach wall, small intestine wall, colon wall, heart wall, pancreas, salivary glands, thyroid, lungs and active marrow for I-131 and thyroid as a source region. The comparisons showed, in general, an underestimation of S values reported for the stylized phantoms compared to the values based on the ICRP voxel and UF hybrid phantoms and relatively good agreement between the S values obtained for the ICRP and UF phantoms. Substantial differences were observed for some organs between the three types of phantoms. For example, the small intestine wall of ICRP male phantom and heart wall of ICRP female phantom showed up to eightfold and fourfold greater S values, respectively, compared to the reported values for the ORNL phantoms. UF male and female phantoms also showed significant differences compared to the ORNL phantom, 4.0-fold greater for the small intestine wall and 3.3-fold greater for the heart wall. In our method, we directly calculated the S values without using the SAFs as commonly done. Hence, we sought to confirm the differences observed in our S values by comparing the SAFs among the phantoms with the thyroid as a source region for selected target organs—small intestine wall, lungs, pancreas and breast—as well as illustrate differences in energy deposition across the energy range (12 photon energies from 0.01 to 4 MeV). Differences were found in the SAFs between phantoms in a similar manner as the differences observed in S values but with larger differences at lower photon energies. To investigate the differences observed in the S and SAF values, the chord length distributions (CLDs) were computed for the selected source-target pairs and compared across the phantoms. As demonstrated by the CLDs, we found that the differences between phantoms in those factors used in internal dosimetry were governed to a significant degree by inter-organ distances which are a function of organ shape as well as organ location.

40 CFR 600.113-78 - Fuel economy calculations.

Code of Federal Regulations, 2011 CFR

2011-07-01

... economy calculations. The calculations of vehicle fuel economy values require the weighted grams/mile values for HC, CO, and CO2 for the city fuel economy test and the grams/mile values for HC, CO, and CO2... weighted grams/mile values for the city fuel economy test for HC, CO, and CO2 as specified in § 86.144 of...

Variability of dental cone beam CT grey values for density estimations

PubMed Central

Pauwels, R; Nackaerts, O; Bellaiche, N; Stamatakis, H; Tsiklakis, K; Walker, A; Bosmans, H; Bogaerts, R; Jacobs, R; Horner, K

2013-01-01

Objective The aim of this study was to investigate the use of dental cone beam CT (CBCT) grey values for density estimations by calculating the correlation with multislice CT (MSCT) values and the grey value error after recalibration. Methods A polymethyl methacrylate (PMMA) phantom was developed containing inserts of different density: air, PMMA, hydroxyapatite (HA) 50 mg cm−3, HA 100, HA 200 and aluminium. The phantom was scanned on 13 CBCT devices and 1 MSCT device. Correlation between CBCT grey values and CT numbers was calculated, and the average error of the CBCT values was estimated in the medium-density range after recalibration. Results Pearson correlation coefficients ranged between 0.7014 and 0.9996 in the full-density range and between 0.5620 and 0.9991 in the medium-density range. The average error of CBCT voxel values in the medium-density range was between 35 and 1562. Conclusion Even though most CBCT devices showed a good overall correlation with CT numbers, large errors can be seen when using the grey values in a quantitative way. Although it could be possible to obtain pseudo-Hounsfield units from certain CBCTs, alternative methods of assessing bone tissue should be further investigated. Advances in knowledge The suitability of dental CBCT for density estimations was assessed, involving a large number of devices and protocols. The possibility for grey value calibration was thoroughly investigated. PMID:23255537

Optical properties of pure and PbSe doped TiS2 nanodiscs

NASA Astrophysics Data System (ADS)

Parvaz, M.; Islamuddin; Khan, Zishan H.

2018-06-01

Titanium disulfide, being one of the popular transition-metal dichalcogenide (TMD) materials, shows wonderful properties owing to tunable optical band gap. Pure and PbSe doped titanium disulfide nanodiscs have been synthesized by solid-state reaction method. FESEM, TEM and Raman images confirm the synthesis of nanodiscs. XRD spectra suggest the polycrystalline structure of as-prepared as well as PbSe doped TiS2 nanodiscs. PL spectra of the as-synthesized nanodiscs has been studied in the wavelength range of (300–550 nm), at room temperature. The position of the peak shifts towards the lower wavelength (blue shift) and intensity of the PL increases after the doping of PbSe, which may be due to a broadening of the optical band gap. UV–vis spectra has been used to calculate optical band gap of pure and PbSe doped titanium disulfide nanodiscs. The calculated value are found to be 1.93 eV and 2.03 eV respectively. Various optical constants such as n and k have been calculated. The value of extinction coefficient (k) of pure and doped titanium disulfide increases while the value of the refractive index (n) decreases with increase in photon energy.

Dimensionless number is central to stress relaxation and expansive growth of the cell wall.

PubMed

Ortega, Joseph K E

2017-06-07

Experiments demonstrate that both plastic and elastic deformation of the cell wall are necessary for wall stress relaxation and expansive growth of walled cells. A biophysical equation (Augmented Growth Equation) was previously shown to accurately model the experimentally observed wall stress relaxation and expansive growth rate. Here, dimensional analysis is used to obtain a dimensionless Augmented Growth Equation with dimensionless coefficients (groups of variables, or Π parameters). It is shown that a single Π parameter controls the wall stress relaxation rate. The Π parameter represents the ratio of plastic and elastic deformation rates, and provides an explicit relationship between expansive growth rate and the wall's mechanical properties. Values for Π are calculated for plant, algal, and fungal cells from previously reported experimental results. It is found that the Π values for each cell species are large and very different from each other. Expansive growth rates are calculated using the calculated Π values and are compared to those measured for plant and fungal cells during different growth conditions, after treatment with IAA, and in different developmental stages. The comparison shows good agreement and supports the claim that the Π parameter is central to expansive growth rate of walled cells.

Calculation of global carbon dioxide emissions: Review of emission factors and a new approach taking fuel quality into consideration

NASA Astrophysics Data System (ADS)

Hiete, Michael; Berner, Ulrich; Richter, Otto

2001-03-01

Anthropogenic carbon dioxide emissions resulting from fossil fuel consumption play a major role in the current debate on climate change. Carbon dioxide emissions are calculated on the basis of a carbon dioxide emission factor (CEF) for each type of fuel. Published CEFs are reviewed in this paper. It was found that for nearly all CEFs, fuel quality is not adequately taken into account. This is especially true in the case of the CEFs for coal. Published CEFs are often based on generalized assumptions and inexact conversions. In particular, conversions from gross calorific value to net calorific value were examined. A new method for determining CEFs as a function of calorific value (for coal, peat, and natural gas) and specific gravity (for crude oil) is presented that permits CEFs to be calculated for specific fuel qualities. A review of proportions of fossil fuels that remain unoxidized owing to incomplete combustion or inclusion in petrochemical products, etc., (stored carbon) shows that these figures need to be updated and checked for their applicability on a global scale, since they are mostly based on U.S. data.

The effect of repeated torque in small diameter implants with machined and premachined abutments.

PubMed

Saboury, Abolfazl; Neshandar Asli, Hamid; Vaziri, Shahram

2012-05-01

Detorquing value is an important factor in the amount of preload stresses during abutment screw fastening. This study evaluated the percentage of detorque values in two-piece machined titanium and premachined cast abutments in small diameter implants. Three groups of five samples were evaluated. Group 1 (G1), machined titanium abutments, group 2 (G2), premachined cast straight abutments that cast with gold-palladium, and group 3 (G3), premachined angled cast abutments that cast with the same alloy, were angled before casting. Each abutment was torque to 24 Ncm according to the manufacturer's instructions and detorqued five times. The means of detorquing and torquing values in all groups were recorded. The mean of detorque in each group as a percentage of the toque value was calculated. The data for all groups were compared and calculated using analysis of variance (ANOVA) and t-test. Mean detorque values in G1, G2, and G3 were 88.1 ± 1.69, 93.1 ± 2.68, and 80.9 ± 4.95%, respectively. The ANOVA showed significant differences in mean of applied detorque (p < .001) and torque (p = .06) tightening among different groups. G2 had significantly greater detorque values (p < .05). No significant differences were found between G1 and G2. Surprisingly, abutment screw fracture occurred in three samples of G3. G3 showed significant percentage torque reduction (p < .05) and exhibited abutment screw fracture during evaluation. G2 presented the lowest torque reduction. Screw fracture occurred only in G3. © 2012 Wiley Periodicals, Inc.

Development of MATLAB Scripts for the Calculation of Thermal Manikin Regional Resistance Values

DTIC Science & Technology

2016-01-01

CALCULATION OF THERMAL MANIKIN REGIONAL RESISTANCE VALUES DISCLAIMER The opinions or assertions contained herein are the private views of the...USARIEM TECHNICAL NOTE TN16-1 DEVELOPMENT OF MATLAB® SCRIPTS FOR THE CALCULATION OF THERMAL MANIKIN REGIONAL RESISTANCE VALUES...performed by thermal manikin and modeling personnel. Steps to operate the scripts as well as the underlying calculations are outlined in detail

Effect of hardness on acute toxicity of metal mixtures using Daphnia magna: prediction of acid mine drainage toxicity.

PubMed

Yim, Jin Hee; Kim, Kyoung W; Kim, Sang D

2006-11-02

In this study, the effect of hardness on the combined outcome of metal mixtures was investigated using Daphnia magna. The toxic unit (TU) was calculated using modified LC(50) values based on the hardness (i.e., LC(50-soft) and LC(50-hard)). From a bioassay test, the degree of sensitivity to hardness on the toxicity changes was in the order: Cd

True Color and Chromaticity of the Martian Surface and Sky from Mars Exploration Rover Pancam Observations

NASA Astrophysics Data System (ADS)

Savransky, D.; Bell, J. F.

2004-12-01

We calculate the quantitative color of Mars using calibrated data from the Panoramic Cameras (Pancams) on the Mars Exploration Rovers Spirit and Opportunity. Measured color values allow us to directly compare the color properties of the rover landing sites with the Mars Pathfinder and Viking Lander sites, to quantify systematic changes in color over time, and to increase our perceptual understanding of conditions on the Martian surface. By converting calculated color values to the sRGB color space employed by the majority of modern computer monitors and printers, "true color" representations of the martian surface and sky are produced. Initial colorimetry values are calculated as CIE tristimulus values (the red, green, and blue components of human color vision). Calibrated radiance images from the six discrete left eye Pancam narrow band filters (centered at 753, 673, 601, 535, 482, and 432 nm) are splined to estimate an entire human visible spectrum (360 to 830 nm) for each pixel. Tristimulus values are found by discretely summing over the products of the spectra and 3 CIE color matching functions, allowing chromaticities (normalized tristimulus values) to be calculated. CIE tristimulus values are convolved with a transformation matrix to create sRGB tristimulus values which are then fit to a 2.2 gamma curve and scaled to the range of 0 to 255, 24 bit encoding (8 bits/channel) used by the majority of color displays. An average normalized surface spectrum is used to approximate chromaticities for images with only partial left eye filter sets. Chromaticity values of the martian sky and surface at various points throughout the mission generally match those from the Pathfinder and Viking landing sites. Using the color designation method defined by the ISCC-NBS, the martian sky is "light to moderate yellowish brown," while average rocks and soil vary between "dark grayish yellowish brown" to "moderate brown". Study of changes in the colors of the rover calibration targets over the first 200 sols of each mission show that the chromaticities are trending towards the "dark yellowish brown" portion of the color space, indicating that the calibration targets are getting covered by martian dust as the mission progresses and allowing a quantitative estimate of dust deposition rates. A similar study of sky chromaticities throughout the missions shows trends in the color of the sky towards "very light yellowish brown." Comparing these trends with measured dust opacities throughout the missions would predict that, to the human eye, the "true" martian sky (with no suspended dust) would appear a very light yellowish brown color - almost directly opposite from the color of Earth's sky. However, this hypothesis needs to be tested against multiple scattering radiative transfer models of the martian sky radiance field.

Coupled-channel calculation for cross section of fusion and barrier distribution of {}^{16,17,18}O + {}^{16}O reactions

NASA Astrophysics Data System (ADS)

Fereidonnejad, R.; Sadeghi, H.; Ghambari, M.

2018-03-01

In this work, the effect of multi-phonon excitation on heavy-ion fusion reactions has been studied and fusion barrier distributions of energy intervals near and below the Coulomb barrier have been studied for 16,17,18O + 16O reactions. The structure and deformation of nuclear projectiles have been studied. Given the adaptation of computations to experimental data, our calculations predict the behavior of reactions in intervals of energy in which experimental measurements are not available. In addition the S-factor for these reactions has been calculated. The results showed that the structure and deformation of a nuclear projectile are important factors. The S-factor, obtained in the coupled-channel calculations for the {}^{16}O + {}^{16}O, {}^{17}O +{}^{16}O and {}^{18}O +{}^{16}O reactions, showed good agreement with the experimental data and had a maximum value at an energy near 5, 4.5 and 4 MeV, respectively.

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2011 CFR

2011-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2014 CFR

2014-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2013 CFR

2013-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

42 CFR 403.253 - Calculation of benefits.

Code of Federal Regulations, 2012 CFR

2012-10-01

... calculated on a net level reserve basis, using appropriate values to account for lapse, mortality, morbidity, and interest, that on the valuation date represents— (A) The present value of expected incurred benefits over the loss ratio calculation period; less— (B) The present value of expected net premiums over...

a New Method for Calculating the Fractal Dimension of Surface Topography

NASA Astrophysics Data System (ADS)

Zuo, Xue; Zhu, Hua; Zhou, Yuankai; Li, Yan

2015-06-01

A new method termed as three-dimensional root-mean-square (3D-RMS) method, is proposed to calculate the fractal dimension (FD) of machined surfaces. The measure of this method is the root-mean-square value of surface data, and the scale is the side length of square in the projection plane. In order to evaluate the calculation accuracy of the proposed method, the isotropic surfaces with deterministic FD are generated based on the fractional Brownian function and Weierstrass-Mandelbrot (WM) fractal function, and two kinds of anisotropic surfaces are generated by stretching or rotating a WM fractal curve. Their FDs are estimated by the proposed method, as well as differential boxing-counting (DBC) method, triangular prism surface area (TPSA) method and variation method (VM). The results show that the 3D-RMS method performs better than the other methods with a lower relative error for both isotropic and anisotropic surfaces, especially for the surfaces with dimensions higher than 2.5, since the relative error between the estimated value and its theoretical value decreases with theoretical FD. Finally, the electrodeposited surface, end-turning surface and grinding surface are chosen as examples to illustrate the application of 3D-RMS method on the real machined surfaces. This method gives a new way to accurately calculate the FD from the surface topographic data.

pKa predictions for proteins, RNAs, and DNAs with the Gaussian dielectric function using DelPhi pKa.

PubMed

Wang, Lin; Li, Lin; Alexov, Emil

2015-12-01

We developed a Poisson-Boltzmann based approach to calculate the pKa values of protein ionizable residues (Glu, Asp, His, Lys and Arg), nucleotides of RNA and single stranded DNA. Two novel features were utilized: the dielectric properties of the macromolecules and water phase were modeled via the smooth Gaussian-based dielectric function in DelPhi and the corresponding electrostatic energies were calculated without defining the molecular surface. We tested the algorithm by calculating pKa values for more than 300 residues from 32 proteins from the PPD dataset and achieved an overall RMSD of 0.77. Particularly, the RMSD of 0.55 was achieved for surface residues, while the RMSD of 1.1 for buried residues. The approach was also found capable of capturing the large pKa shifts of various single point mutations in staphylococcal nuclease (SNase) from pKa-cooperative dataset, resulting in an overall RMSD of 1.6 for this set of pKa's. Investigations showed that predictions for most of buried mutant residues of SNase could be improved by using higher dielectric constant values. Furthermore, an option to generate different hydrogen positions also improves pKa predictions for buried carboxyl residues. Finally, the pKa calculations on two RNAs demonstrated the capability of this approach for other types of biomolecules. © 2015 Wiley Periodicals, Inc.

Temperature measurement in a gas turbine engine combustor

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

DeSilva, Upul

A method and system for determining a temperature of a working gas passing through a passage to a turbine section of a gas turbine engine. The method includes identifying an acoustic frequency at a first location in the engine upstream from the turbine section, and using the acoustic frequency for determining a first temperature value at the first location that is directly proportional to the acoustic frequency and a calculated constant value. A second temperature of the working gas is determined at a second location in the engine and, using the second temperature, a back calculation is performed to determinemore » a temperature value for the working gas at the first location. The first temperature value is compared to the back calculated temperature value to change the calculated constant value to a recalculated constant value. Subsequent first temperature values at the first location may be determined based on the recalculated constant value.« less

Ex-vessel neutron dosimetry analysis for westinghouse 4-loop XL pressurized water reactor plant using the RadTrack{sup TM} Code System with the 3D parallel discrete ordinates code RAPTOR-M3G

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

Chen, J.; Alpan, F. A.; Fischer, G.A.

2011-07-01

Traditional two-dimensional (2D)/one-dimensional (1D) SYNTHESIS methodology has been widely used to calculate fast neutron (>1.0 MeV) fluence exposure to reactor pressure vessel in the belt-line region. However, it is expected that this methodology cannot provide accurate fast neutron fluence calculation at elevations far above or below the active core region. A three-dimensional (3D) parallel discrete ordinates calculation for ex-vessel neutron dosimetry on a Westinghouse 4-Loop XL Pressurized Water Reactor has been done. It shows good agreement between the calculated results and measured results. Furthermore, the results show very different fast neutron flux values at some of the former plate locationsmore » and elevations above and below an active core than those calculated by a 2D/1D SYNTHESIS method. This indicates that for certain irregular reactor internal structures, where the fast neutron flux has a very strong local effect, it is required to use a 3D transport method to calculate accurate fast neutron exposure. (authors)« less

Basic requirements for a 1000-MW(electric) class tokamak fusion-fission hybrid reactor and its blanket concept

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

Hatayama, Ariyoshi; Ogasawara, Masatada; Yamauchi, Michinori

1994-08-01

Plasma size and other basic performance parameters for 1000-MW(electric) power production are calculated with the blanket energy multiplication factor, the M value, as a parameter. The calculational model is base don the International Thermonuclear Experimental Reactor (ITER) physics design guidelines and includes overall plant power flow. Plasma size decreases as the M value increases. However, the improvement in the plasma compactness and other basic performance parameters, such as the total plant power efficiency, becomes saturated above the M = 5 to 7 range. THus, a value in the M = 5 to 7 range is a reasonable choice for 1000-MW(electric)more » hybrids. Typical plasma parameters for 1000-MW(electric) hybrids with a value of M = 7 are a major radius of R = 5.2 m, minor radius of a = 1.7 m, plasma current of I{sub p} = 15 MA, and toroidal field on the axis of B{sub o} = 5 T. The concept of a thermal fission blanket that uses light water as a coolant is selected as an attractive candidate for electricity-producing hybrids. An optimization study is carried out for this blanket concept. The result shows that a compact, simple structure with a uniform fuel composition for the fissile region is sufficient to obtain optimal conditions for suppressing the thermal power increase caused by fuel burnup. The maximum increase in the thermal power is +3.2%. The M value estimated from the neutronics calculations is {approximately}7.0, which is confirmed to be compatible with the plasma requirement. These studies show that it is possible to use a tokamak fusion core with design requirements similar to those of ITER for a 1000-MW(electric) power reactor that uses existing thermal reactor technology for the blanket. 30 refs., 22 figs., 4 tabs.« less

Theoretical predictions for α -decay chains of 118 290 -298Og isotopes using a finite-range nucleon-nucleon interaction

NASA Astrophysics Data System (ADS)

Ismail, M.; Adel, A.

2018-04-01

The α -decay half-lives of the recently synthesized superheavy nuclei (SHN) are investigated by employing the density dependent cluster model. A realistic nucleon-nucleon (NN ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin (WKB) approximation in combination with the Bohr-Sommerfeld quantization condition. The calculated values of α -decay half-lives of the recently synthesized Og isotopes and its decay products are in good agreement with the experimental data. Moreover, the calculated values of α -decay half-lives have been compared with those values evaluated using other theoretical models, and it was found that our theoretical values match well with their counterparts. The competition between α decay and spontaneous fission is investigated and predictions for possible decay modes for the unknown nuclei 118 290 -298Og are presented. We studied the behavior of the α -decay half-lives of Og isotopes and their decay products as a function of the mass number of the parent nuclei. We found that the behavior of the curves is governed by proton and neutron magic numbers found from previous studies. The proton numbers Z =114 , 116, 108, 106 and the neutron numbers N =172 , 164, 162, 158 show some magic character. We hope that the theoretical prediction of α -decay chains provides a new perspective to experimentalists.

Scale effect and value criterion of the permeability of the interlayer staggered zones in the basalt of Jinsha River basin, China

NASA Astrophysics Data System (ADS)

Zhou, Zhifang; Lin, Mu; Guo, Qiaona; Chen, Meng

2018-05-01

The hydrogeological characteristics of structural planes are different to those of the associated bedrock. The permeability, and therefore hydraulic conductivity (K), of a structural plane can be significantly different at different scales. The interlayer staggered zones in the Emeishan Basalt of early Late Permian were studied; this formation is located in the Baihetan hydropower project area in Jinsha River Basin, China. The seepage flow distribution of a solid model and two generalized models (A and B) were computed using COMSOL. The K values of the interlayer staggered zones for all three models were calculated by both simulation and analytical methods. The results show that the calculated K results of the generalized models can reflect the variation trend of permeability in each section of the solid model, and the approximate analytical calculation of K can be taken into account in the calculation of K in the generalized models instead of that found by simulation. Further studies are needed to investigate permeability variation in the interlayer staggered zones under the condition of different scales, considering the scaling variation in each section of an interlayer staggered zone. The permeability of each section of an interlayer staggered zone presents a certain degree of dispersivity at small scales; however, the permeability values tends to converge to a similar value as the scale of each section increases. The regularity of each section of the interlayer staggered zones under the condition of different scales can provide a scientific basis for reasonable selection of different engineering options.

Explicit tracking of uncertainty increases the power of quantitative rule-of-thumb reasoning in cell biology.

PubMed

Johnston, Iain G; Rickett, Benjamin C; Jones, Nick S

2014-12-02

Back-of-the-envelope or rule-of-thumb calculations involving rough estimates of quantities play a central scientific role in developing intuition about the structure and behavior of physical systems, for example in so-called Fermi problems in the physical sciences. Such calculations can be used to powerfully and quantitatively reason about biological systems, particularly at the interface between physics and biology. However, substantial uncertainties are often associated with values in cell biology, and performing calculations without taking this uncertainty into account may limit the extent to which results can be interpreted for a given problem. We present a means to facilitate such calculations where uncertainties are explicitly tracked through the line of reasoning, and introduce a probabilistic calculator called CALADIS, a free web tool, designed to perform this tracking. This approach allows users to perform more statistically robust calculations in cell biology despite having uncertain values, and to identify which quantities need to be measured more precisely to make confident statements, facilitating efficient experimental design. We illustrate the use of our tool for tracking uncertainty in several example biological calculations, showing that the results yield powerful and interpretable statistics on the quantities of interest. We also demonstrate that the outcomes of calculations may differ from point estimates when uncertainty is accurately tracked. An integral link between CALADIS and the BioNumbers repository of biological quantities further facilitates the straightforward location, selection, and use of a wealth of experimental data in cell biological calculations. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Influence of polyhedron distortions on calculated bond-valence sums for cations with one lone electron pair.

PubMed

Wang, X; Liebau, F

2007-04-01

In the present bond-valence model (BVM), the bond-valence parameters r(0) and b are, in general, supposed to be constant for each A-X pair and equal to 0.37 A for all A-X pairs, respectively. For [A(i)(X(j))(n)] coordination polyhedra that do not deviate strongly from regularity, these suppositions are well fulfilled and calculated values for the bond-valence sums (BVS)(i) are nearly equal to the whole-number values of the stoichiometric valence. However, application of the BVM to 2591 [L(i)(X(j))(n)] polyhedra, where L are p-block cations, i.e. cations of the 13th to 17th group of the periodic system of elements, with one lone electron pair and X = O(-II), S(-II) and Se(-II), shows that r(0i) values of individual [LX(n)] polyhedra are correlated with the absolute value /Phi(i)/ of an eccentricity parameter, Phi(i), which is higher for more distorted [LX(n)] polyhedra. As a consequence, calculated (BVS)(i) values for these polyhedra are also correlated with /Phi(i)/, rather than being numerically equal to the stoichiometric valence of L. This is interpreted as the stereochemical influence of the lone electron pair of L. It is shown that the values of the correlation parameters and the R(2) values of the correlation equations depend on the position of the L cation in the periodic system of elements, if the correlations are assumed to be linear. This observation suggests that (BVS)(L) describes a chemical quantity that is different from the stoichiometric valence of L.

An accurate density functional theory based estimation of pK(a) values of polar residues combined with experimental data: from amino acids to minimal proteins.

PubMed

Matsui, Toru; Baba, Takeshi; Kamiya, Katsumasa; Shigeta, Yasuteru

2012-03-28

We report a scheme for estimating the acid dissociation constant (pK(a)) based on quantum-chemical calculations combined with a polarizable continuum model, where a parameter is determined for small reference molecules. We calculated the pK(a) values of variously sized molecules ranging from an amino acid to a protein consisting of 300 atoms. This scheme enabled us to derive a semiquantitative pK(a) value of specific chemical groups and discuss the influence of the surroundings on the pK(a) values. As applications, we have derived the pK(a) value of the side chain of an amino acid and almost reproduced the experimental value. By using our computing schemes, we showed the influence of hydrogen bonds on the pK(a) values in the case of tripeptides, which decreases the pK(a) value by 3.0 units for serine in comparison with those of the corresponding monopeptides. Finally, with some assumptions, we derived the pK(a) values of tyrosines and serines in chignolin and a tryptophan cage. We obtained quite different pK(a) values of adjacent serines in the tryptophan cage; the pK(a) value of the OH group of Ser13 exposed to bulk water is 14.69, whereas that of Ser14 not exposed to bulk water is 20.80 because of the internal hydrogen bonds.

Development of a Fragment-Based in Silico Profiler for Michael Addition Thiol Reactivity.

PubMed

Ebbrell, David J; Madden, Judith C; Cronin, Mark T D; Schultz, Terry W; Enoch, Steven J

2016-06-20

The Adverse Outcome Pathway (AOP) paradigm details the existing knowledge that links the initial interaction between a chemical and a biological system, termed the molecular initiating event (MIE), through a series of intermediate events, to an adverse effect. An important example of a well-defined MIE is the formation of a covalent bond between a biological nucleophile and an electrophilic compound. This particular MIE has been associated with various toxicological end points such as acute aquatic toxicity, skin sensitization, and respiratory sensitization. This study has investigated the calculated parameters that are required to predict the rate of chemical bond formation (reactivity) of a dataset of Michael acceptors. Reactivity of these compounds toward glutathione was predicted using a combination of a calculated activation energy value (Eact, calculated using density functional theory (DFT) calculation at the B3YLP/6-31G+(d) level of theory, and solvent-accessible surface area values (SAS) at the α carbon. To further develop the method, a fragment-based algorithm was developed enabling the reactivity to be predicted for Michael acceptors without the need to perform the time-consuming DFT calculations. Results showed the developed fragment method was successful in predicting the reactivity of the Michael acceptors excluding two sets of chemicals: volatile esters with an extended substituent at the β-carbon and chemicals containing a conjugated benzene ring as part of the polarizing group. Additionally the study also demonstrated the ease with which the approach can be extended to other chemical classes by the calculation of additional fragments and their associated Eact and SAS values. The resulting method is likely to be of use in regulatory toxicology tools where an understanding of covalent bond formation as a potential MIE is important within the AOP paradigm.

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline.

PubMed

Govindarajan, M; Karabacak, M; Periandy, S; Tanuja, D

2012-11-01

In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C(6)H(4)NCl(3), abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 2,4,5-TClA with calculated results by HF and DFT indicates that B3LYP is superior to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4,5-TClA molecule may have microscopic nonlinear optical (NLO) behavior with non-zero values. Mulliken atomic charges of 2,4,5-TClA was calculated and compared with aniline and chlorobenzene molecules. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. Copyright © 2012 Elsevier B.V. All rights reserved.

Electronic structure, bonding, charge distribution, and x-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles

NASA Astrophysics Data System (ADS)

Rulis, Paul; Yao, Hongzhi; Ouyang, Lizhi; Ching, W. Y.

2007-12-01

Fluorapatite (FAP) and hydroxyapatite (HAP) are two very important bioceramic crystals. The (001) surfaces of FAP and HAP crystals are studied by ab initio density functional calculations using a supercell slab geometry. It is shown that in both crystals, the O-terminated (001) surface is more stable with calculated surface energies of 0.865 and 0.871J/m2 for FAP and HAP, respectively. In FAP, the two surfaces are symmetric. In HAP, the orientation of the OH group along the c axis reduces the symmetry such that the top and bottom surfaces are no longer symmetric. It is revealed that the atoms near the surface and subsurface are significantly relaxed especially in the case of HAP. The largest relaxations occurred via the lateral movements of the O ions at the subsurface level. The electronic structures of the surface models in the form of layer-by-layer resolved partial density of states for all the atoms show systematic variation from the surface region toward the bulk region. The calculated Mulliken effective charge on each type of atom and the bond order values between cations (Ca, P) and anions (O, F) show different charge transfers and bond strength variations from the bulk crystal values. Electron charge density calculations show that the surfaces of both FAP and HAP crystals are mostly positively charged due to the presence of Ca ions at the surface. The positively charged surfaces have implications for the absorption on apatite surfaces of water and other organic molecules in an aqueous environment which are an important part of its bioactivity. The x-ray absorption near-edge structure (XANES) spectra ( Ca-K , O-K , F-K , P-K , and P-L3 edges) of both the surface models and the bulk crystals are calculated and compared. The calculations use a supercell approach which takes into account the electron-core-hole interaction. It is shown that the site-specific XANES spectra show significant differences between atoms near the surface and in the bulk and are very sensitive to the local atomic environment of each atom. This information will be very valuable for characterizing the apatite materials and in the interpretation of experimental data. Comparisons of several sets of experimental data with the weighted sums of the calculated spectra at different sites for the same element show very good agreement.

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

ERIC Educational Resources Information Center

Ayre, Colin; Scally, Andrew John

2014-01-01

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

40 CFR 600.113-12 - Fuel economy, CO2 emissions, and carbon-related exhaust emission calculations for FTP, HFET, US06...

Code of Federal Regulations, 2013 CFR

2013-07-01

... economy and carbon-related exhaust emission values require input of the weighted grams/mile values for... the calculations of the carbon-related exhaust emissions require the input of grams/mile values for... as follows: (1) Calculate the weighted grams/mile values for the FTP test for CO2, HC, and CO, and...

40 CFR 600.113-12 - Fuel economy, CO2 emissions, and carbon-related exhaust emission calculations for FTP, HFET, US06...

Code of Federal Regulations, 2014 CFR

2014-07-01

... economy and carbon-related exhaust emission values require input of the weighted grams/mile values for... the calculations of the carbon-related exhaust emissions require the input of grams/mile values for... as follows: (1) Calculate the weighted grams/mile values for the FTP test for CO2, HC, and CO, and...

40 CFR 600.113-12 - Fuel economy, CO2 emissions, and carbon-related exhaust emission calculations for FTP, HFET, US06...

Code of Federal Regulations, 2012 CFR

2012-07-01

... economy and carbon-related exhaust emission values require input of the weighted grams/mile values for... the calculations of the carbon-related exhaust emissions require the input of grams/mile values for... as follows: (1) Calculate the weighted grams/mile values for the FTP test for CO2, HC, and CO, and...

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.

WE-AB-204-12: Dosimetry at the Sub-Cellular Scale of Auger-Electron Emitter 99m-Tc in a Mouse Single Thyroid Follicle Model

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

Taborda, A; Benabdallah, N; Desbree, A

2015-06-15

Purpose: To perform a dosimetry study at the sub-cellular scale of Auger-electron emitter 99m-Tc using a mouse single thyroid cellular model to investigate the contribution of the 99m-Tc Auger-electrons to the absorbed dose and possible link to the thyroid stunning in in vivo experiments in mice, recently reported in literature. Methods: The simulation of S-values for Auger-electron emitting radionuclides was performed using both the recent MCNP6 software and the Geant4-DNA extension of the Geant4 toolkit. The dosimetric calculations were validated through comparison with results from literature, using a simple model of a single cell consisting of two concentric spheres ofmore » unit density water and for six Auger-electron emitting radionuclides. Furthermore, the S-values were calculated using a single thyroid follicle model for uniformly distributed 123-I and 125-I radionuclides and compared with published S-values. After validation, the simulation of the S-values was performed for the 99m-Tc radionuclide within the several mouse thyroid follicle cellular compartments, considering the radiative and non-radiative transitions of the 99m-Tc radiation spectrum. Results: The calculated S-values using MCNP6 are in good agreement with the results from literature, validating its use for the 99m-Tc S-values calculations. The most significant absorbed dose corresponds to the case where the radionuclide is uniformly distributed in the follicular cell’s nucleus, with a S-value of 7.8 mGy/disintegration, due mainly to the absorbed Auger-electrons. The results show that, at a sub-cellular scale, the emitted X-rays and gamma particles do not contribute significantly to the absorbed dose. Conclusion: In this work, MCNP6 was validated for dosimetric studies at the sub-cellular scale. It was shown that the contribution of the Auger-electrons to the absorbed dose is important at this scale compared to the emitted photons’ contribution and can’t be neglected. The obtained S-values of Auger-electron emitting 99m-Tc radionuclide will be presented and discussed.« less

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).

Specific net present value: an improved method for assessing modularisation costs in water services with growing demand.

PubMed

Maurer, M

2009-05-01

A specific net present value (SNPV) approach is introduced as a criterion in economic engineering decisions. The SNPV expresses average costs, including the growth rate and plant utilisation over the planning horizon, factors that are excluded from a standard net present value approach. The use of SNPV favours alternatives that are cheaper per service unit and are therefore closer to the costs that a user has to cover. It also shows that demand growth has a similar influence on average costs as an economy of scale. In a high growth scenario, solutions providing less idle capacity can have higher present value costs and still be economically favourable. The SNPV approach is applied in two examples to calculate acceptable additional costs for modularisation and comparable costs for on-site treatment (OST) as an extreme form of modularisation. The calculations show that: (i) the SNPV approach is suitable for quantifying the comparable costs of an OST system in a different scenario; (ii) small systems with projected high demand growth rates and high real interest rates are the most probable entry market for OST water treatment systems; (iii) operating expenses are currently the main economic weakness of membrane-based wastewater OST systems; and (iv) when high growth in demand is expected, up to 100% can be additionally invested in modularisation and staging the expansion of a treatment plant.

First-principles calculations of electronic, magnetic and optical properties of HoN doped with TM (Ti, V, Cr, Mn, Co and Ni)

NASA Astrophysics Data System (ADS)

Rouchdi, M.; Salmani, E.; Dehmani, M.; Ez-Zahraouy, H.; Hassanain, N.; Benyoussef, A.; Mzerd, A.

2018-02-01

Using the first-principles calculations within the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), the structural, optical and magnetic properties of rare-earth nitride Ho0.95TM0.05N doped with transition metal (TM) atoms (Ti, V, Cr, Mn, Co and Ni) are investigated as a function the generalized gradient approximation and self-interaction correction (GGA-SIC) approximation. The optical properties are studied in detail by using ab-initio calculations. Using GGA-SIC we have showed that the bandgap value is in good agreement with the experimental value. Using GGA-SIC approximation for HoN, we have obtained a bandgap of 0.9 eV. Some of the dilute magnetic semiconductors (DMS) like Ho0.95TM0.05N under study exhibit a half-metallic behavior, which makes them suitable for spintronic applications. Moreover, the optical absorption spectra confirm the ferromagnetic stability based on the charge state of magnetic impurities.

A mesoscopic simulation of static and dynamic wetting using many-body dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Ghorbani, Najmeh; Pishevar, Ahmadreza

2018-01-01

A many-body dissipative particle dynamics simulation is applied here to pave the way for investigating the behavior of mesoscale droplets after impact on horizontal solid substrates. First, hydrophobic and hydrophilic substrates are simulated through tuning the solid-liquid interfacial interaction parameters of an innovative conservative force model. The static contact angles are calculated on homogeneous and several patterned surfaces and compared with the predicted values by the Cassie's law in order to verify the model. The results properly evaluate the amount of increase in surface superhydrophobicity as a result of surface patterning. Then drop impact phenomenon is studied by calculating the spreading factor and dimensionless height versus dimensionless time and the comparisons made between the results and the experimental values for three different static contact angles. The results show the capability of the procedure in calculating the amount of maximum spreading factor, which is a significant concept in ink-jet printing and coating process.

Numerical simulation of a device with two spin crossover complexes: application for temperature and pressure sensors

NASA Astrophysics Data System (ADS)

Linares, Jorge; Eddine Allal, Salah; Dahoo, Pierre Richard; Garcia, Yann

2017-12-01

The spin-crossover (SCO) phenomenon is related to the ability of a transition metal to change its spin state vs. a given perturbation. For an iron(II) SCO complexes the reversible changes involve the diamagnetic low-spin (S = 0) and the paramagnetic high-spin (HS S = 2) states [1,2,3]. In this contribution we simulate the HS Fraction (nHS) for different set values of temperature and pressure for a device using two SCO complexes with weak elastic interactions. We improve the calculation given by Linares et al. [4], taking also into account different volume (VHS, VLS) changes of the SCO. We perform all the calculation in the frame work of an Ising-like model solved in the mean-field approximation. The two SCO show in the case of “weak elastic interactions”, gradual spin transitions such that both temperature and pressure values can be obtained from the optical observation in the light of calculations discussed in this article.

Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component

NASA Astrophysics Data System (ADS)

Kudo, K.; Maeda, H.; Kawakubo, T.; Ootani, Y.; Funaki, M.; Fukui, H.

2006-06-01

The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005)], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X =F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1991-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Colorimetric values of esthetic stainless steel crowns.

PubMed

Hosoya, Yumiko; Omachi, Koichi; Staninec, Michal

2002-01-01

The colorimetric values of two different kinds of esthetic stainless steel crowns were measured and compared with the colorimetric values of primary anterior teeth in Japanese children. The colorimetric values of resin composite-faced stainless steel crowns (Kinder Krown) and epoxy-coated stainless steel crowns (White Steel Crown) were measured with a color difference meter. The Commission Internationale de Eclairage L*, a*, b*, and delta E*ab values and Munsell value, chroma, and hue were calculated. The data were compared with previously reported colorimetric values of Japanese primary anterior teeth measured with the same color difference meter used in this study. Compared to Japanese primary anterior teeth, Kinder Krown Pedo I and Pedo II showed much higher L* values and lower hue; on the other hand, White Steel Crown showed much higher L*, a*, b* values, much higher value and chroma, and much lower hue. Color analysis revealed that the colors of the White Steel Crown and Kinder Krown Pedo I were substantially different from the color of Japanese primary anterior teeth. The color difference between Pedo II crowns and Japanese primary anterior teeth was relatively high, but the color of Pedo II might be acceptable for clinical use.

Evaluation of steam sterilization processes: comparing calculations using temperature data and biointegrator reduction data and calculation of theoretical temperature difference.

PubMed

Lundahl, Gunnel

2007-01-01

When calculating of the physical F121.1 degrees c-value by the equation F121.1 degrees C = t x 10(T-121.1/z the temperature (T), in combination with the z-value, influences the F121.1 degrees c-value exponentially. Because the z-value for spores of Geobacillus stearothermophilus often varies between 6 and 9, the biological F-value (F(Bio) will not always correspond to the F0-value based on temperature records from the sterilization process calculated with a z-value of 10, even if the calibration of both of them are correct. Consequently an error in calibration of thermocouples and difference in z-values influences the F121.1 degrees c-values logarithmically. The paper describes how results from measurements with different z-values can be compared. The first part describes the mathematics of a calculation program, which makes it easily possible to compare F0-values based on temperature records with the F(BIO)-value based on analysis of bioindicators such as glycerin-water-suspension sensors. For biological measurements, a suitable bioindicator with a high D121-value can be used (such a bioindicator can be manufactured as described in the article "A Method of Increasing Test Range and Accuracy of Bioindicators-Geobacillus stearothermophilus Spores"). By the mathematics and calculations described in this macro program it is possible to calculate for every position the theoretical temperature difference (deltaT(th)) needed to explain the difference in results between the thermocouple and the biointegrator. Since the temperature difference is a linear function and constant all over the process this value is an indication of the magnitude of an error. A graph and table from these calculations gives a picture of the run. The second part deals with product characteristics, the sterilization processes, loading patterns. Appropriate safety margins have to be chosen in the development phase of a sterilization process to achieve acceptable safety limits. Case studies are discussed and experiences are shared.

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

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

Ödén, Jakob; Zimmerman, Jens; Nowik, Patrik

2015-09-15

Purpose: The quantitative effects of assumptions made in the calculation of stopping-power ratios (SPRs) are investigated, for stoichiometric CT calibration in proton therapy. The assumptions investigated include the use of the Bethe formula without correction terms, Bragg additivity, the choice of I-value for water, and the data source for elemental I-values. Methods: The predictions of the Bethe formula for SPR (no correction terms) were validated against more sophisticated calculations using the SRIM software package for 72 human tissues. A stoichiometric calibration was then performed at our hospital. SPR was calculated for the human tissues using either the assumption of simplemore » Bragg additivity or the Seltzer-Berger rule (as used in ICRU Reports 37 and 49). In each case, the calculation was performed twice: First, by assuming the I-value of water was an experimentally based value of 78 eV (value proposed in Errata and Addenda for ICRU Report 73) and second, by recalculating the I-value theoretically. The discrepancy between predictions using ICRU elemental I-values and the commonly used tables of Janni was also investigated. Results: Errors due to neglecting the correction terms to the Bethe formula were calculated at less than 0.1% for biological tissues. Discrepancies greater than 1%, however, were estimated due to departures from simple Bragg additivity when a fixed I-value for water was imposed. When the I-value for water was calculated in a consistent manner to that for tissue, this disagreement was substantially reduced. The difference between SPR predictions when using Janni’s or ICRU tables for I-values was up to 1.6%. Experimental data used for materials of relevance to proton therapy suggest that the ICRU-derived values provide somewhat more accurate results (root-mean-square-error: 0.8% versus 1.6%). Conclusions: The conclusions from this study are that (1) the Bethe formula can be safely used for SPR calculations without correction terms; (2) simple Bragg additivity can be reasonably assumed for compound materials; (3) if simple Bragg additivity is assumed, then the I-value for water should be calculated in a consistent manner to that of the tissue of interest (rather than using an experimentally derived value); (4) the ICRU Report 37 I-values may provide a better agreement with experiment than Janni’s tables.« less

Thermal Properties of Zeolite-Containing Composites

PubMed Central

Shimonosono, Taro; Hirata, Yoshihiro; Nishikawa, Kyohei; Sameshima, Soichiro; Sodeyama, Kenichi; Masunaga, Takuro; Yoshimura, Yukio

2018-01-01

A zeolite (mordenite)–pore–phenol resin composite and a zeolite–pore–shirasu glass composite were fabricated by hot-pressing. Their thermal conductivities were measured by a laser flash method to determine the thermal conductivity of the monolithic zeolite with the proposed mixing rule. The analysis using composites is useful for a zeolite powder with no sinterability to clarify its thermal properties. At a low porosity <20%, the thermal conductivity of the composite was in excellent agreement with the calculated value for the structure with phenol resin or shirasu glass continuous phase. At a higher porosity above 40%, the measured value approached the calculated value for the structure with pore continuous phase. The thermal conductivity of the monolithic mordenite was evaluated to be 3.63 W/mK and 1.70–2.07 W/mK at room temperature for the zeolite–pore–phenol resin composite and the zeolite–pore–shirasu glass composite, respectively. The analyzed thermal conductivities of monolithic mordenite showed a minimum value of 1.23 W/mK at 400 °C and increased to 2.51 W/mK at 800 °C. PMID:29534034

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.

Q-values and Attenuation of the Shallow Crust Under Uturuncu Volcano, Bolivia

NASA Astrophysics Data System (ADS)

Mcfarlin, H. L.; McNutt, S. R.; Thompson, G.

2017-12-01

Uturuncu Volcano, located in the Altiplano-Puna region of the central Andes, near the border of Bolivia and Chile, has been shown to be inflating at a rate of 1-2 cm/yr over an area that is about 70 km wide. The PLUTONS project deployed 28 broadband seismometers around Uturuncu from April 2009 to October 2012. Several thousand shallow (depth < 20 km) local earthquakes were recorded. Attenuation of seismic waves along travel paths for these local crustal earthquakes can be measured by calculating Q-values, which we have performed using the method of single station spectral ratios by Frankel (1982). Large scatter in the Q-values for various distances and travel times appear to be a function of variations in source depth, focal mechanism, and back azimuth. Preliminary Q-values were calculated for azimuths in 30° increments in sectors around each station. Estimates for Q range from about 60 to 700, with many showing a low Q in the direction of the summit from each station. This suggests that the volcanic pile is more highly attenuating than the surrounding crust.

Investigation of two- and three-bond carbon-hydrogen coupling constants in cinnamic acid based compounds.

PubMed

Pierens, Gregory K; Venkatachalam, Taracad K; Reutens, David C

2016-12-01

Two- and three-bond coupling constants ( 2 J HC and 3 J HC ) were determined for a series of 12 substituted cinnamic acids using a selective 2D inphase/antiphase (IPAP)-single quantum multiple bond correlation (HSQMBC) and 1D proton coupled 13 C NMR experiments. The coupling constants from two methods were compared and found to give very similar values. The results showed coupling constant values ranging from 1.7 to 9.7 Hz and 1.0 to 9.6 Hz for the IPAP-HSQMBC and the direct 13 C NMR experiments, respectively. The experimental values of the coupling constants were compared with discrete density functional theory (DFT) calculated values and were found to be in good agreement for the 3 J HC . However, the DFT method under estimated the 2 J HC coupling constants. Knowing the limitations of the measurement and calculation of these multibond coupling constants will add confidence to the assignment of conformation or stereochemical aspects of complex molecules like natural products. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Magnetic damping in sputter-deposited C o2MnGe Heusler compounds with A 2 ,B 2 , and L 21 orders: Experiment and theory

NASA Astrophysics Data System (ADS)

Shaw, Justin M.; Delczeg-Czirjak, Erna K.; Edwards, Eric R. J.; Kvashnin, Yaroslav; Thonig, Danny; Schoen, Martin A. W.; Pufall, Matt; Schneider, Michael L.; Silva, Thomas J.; Karis, Olof; Rice, Katherine P.; Eriksson, Olle; Nembach, Hans T.

2018-03-01

We show that very low values of the magnetic damping parameter can be achieved in sputter deposited polycrystalline films of C o2MnGe annealed at relatively low temperatures ranging from 240 °C to 400 °C. Damping values as low as 0.0014 are obtained with an intrinsic value of 0.0010 after spin-pumping contributions are considered. Of importance to most applications is the low value of inhomogeneous linewidth that yields measured linewidths of 1.8 and 5.1 mT at 10 and 40 GHz, respectively. The damping parameter monotonically decreases as the B 2 order of the films increases. This trend is reproduced and explained by ab initio calculations of the electronic structure and damping parameter. Here, the damping parameter is calculated as the structure evolves from A 2 to B 2 to L 21 orders. The largest decrease in the damping parameter occurs during the A 2 to B 2 transition as the half-metallic phase becomes established.

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

Equalization of energy density in boiling water reactors (as exemplified by WB-50). Development and testing of WB -50 computational model on the basis of MCU-RR code

NASA Astrophysics Data System (ADS)

Chertkov, Yu B.; Disyuk, V. V.; Pimenov, E. Yu; Aksenova, N. V.

2017-01-01

Within the framework of research in possibility and prospects of power density equalization in boiling water reactors (as exemplified by WB-50) a work was undertaken to improve prior computational model of the WB-50 reactor implemented in MCU-RR software. Analysis of prior works showed that critical state calculations have deviation of calculated reactivity exceeding ±0.3 % (ΔKef/Kef) for minimum concentrations of boric acid in the reactor water and reaching 2 % for maximum concentration values. Axial coefficient of nonuniform burnup distribution reaches high values in the WB-50 reactor. Thus, the computational model needed refinement to take into account burnup inhomogeneity along the fuel assembly height. At this stage, computational results with mean square deviation of less than 0.7 % (ΔKef/Kef) and dispersion of design values of ±1 % (ΔK/K) shall be deemed acceptable. Further lowering of these parameters apparently requires root cause analysis of such large values and paying more attention to experimental measurement techniques.

Reactivity Coefficient Calculation for AP1000 Reactor Using the NODAL3 Code

NASA Astrophysics Data System (ADS)

Pinem, Surian; Malem Sembiring, Tagor; Tukiran; Deswandri; Sunaryo, Geni Rina

2018-02-01

The reactivity coefficient is a very important parameter for inherent safety and stability of nuclear reactors operation. To provide the safety analysis of the reactor, the calculation of changes in reactivity caused by temperature is necessary because it is related to the reactor operation. In this paper, the temperature reactivity coefficients of fuel and moderator of the AP1000 core are calculated, as well as the moderator density and boron concentration. All of these coefficients are calculated at the hot full power condition (HFP). All neutron diffusion constant as a function of temperature, water density and boron concentration were generated by the SRAC2006 code. The core calculations for determination of the reactivity coefficient parameter are done by using NODAL3 code. The calculation results show that the fuel temperature, moderator temperature and boron reactivity coefficients are in the range between -2.613 pcm/°C to -4.657pcm/°C, -1.00518 pcm/°C to 1.00649 pcm/°C and -9.11361 pcm/ppm to -8.0751 pcm/ppm, respectively. For the water density reactivity coefficients, the positive reactivity occurs at the water temperature less than 190 °C. The calculation results show that the reactivity coefficients are accurate because the results have a very good agreement with the design value.

European Randomized Study of Screening for Prostate Cancer Risk Calculator: External Validation, Variability, and Clinical Significance.

PubMed

Gómez-Gómez, Enrique; Carrasco-Valiente, Julia; Blanca-Pedregosa, Ana; Barco-Sánchez, Beatriz; Fernandez-Rueda, Jose Luis; Molina-Abril, Helena; Valero-Rosa, Jose; Font-Ugalde, Pilar; Requena-Tapia, Maria José

2017-04-01

To externally validate the European Randomized Study of Screening for Prostate Cancer (ERSPC) risk calculator (RC) and to evaluate its variability between 2 consecutive prostate-specific antigen (PSA) values. We prospectively catalogued 1021 consecutive patients before prostate biopsy for suspicion of prostate cancer (PCa). The risk of PCa and significant PCa (Gleason score ≥7) from 749 patients was calculated according to ERSPC-RC (digital rectal examination-based version 3 of 4) for 2 consecutive PSA tests per patient. The calculators' predictions were analyzed using calibration plots and the area under the receiver operating characteristic curve (area under the curve). Cohen kappa coefficient was used to compare the ability and variability. Of 749 patients, PCa was detected in 251 (33.5%) and significant PCa was detected in 133 (17.8%). Calibration plots showed an acceptable parallelism and similar discrimination ability for both PSA levels with an area under the curve of 0.69 for PCa and 0.74 for significant PCa. The ERSPC showed 226 (30.2%) unnecessary biopsies with the loss of 10 significant PCa. The variability of the RC was 16% for PCa and 20% for significant PCa, and a higher variability was associated with a reduced risk of significant PCa. We can conclude that the performance of the ERSPC-RC in the present cohort shows a high similitude between the 2 PSA levels; however, the RC variability value is associated with a decreased risk of significant PCa. The use of the ERSPC in our cohort detects a high number of unnecessary biopsies. Thus, the incorporation of ERSPC-RC could help the clinical decision to carry out a prostate biopsy. Copyright © 2016 Elsevier Inc. All rights reserved.

Dynamic response of the cavitating LE-7 LOX pump

NASA Astrophysics Data System (ADS)

Shimura, Takashi; Watanabe, Mitsuo; Ujino, Isao

The dynamic response of the LE-7 engine LOX pump under cavitating conditions was investigated by perturbation tests using cryogenic fluid in order to obtain data for the analysis of the H-II rocket POGO phenomena. Mass flow gain factor, M(sub b), and cavitation compliance, C(sub b), were determined by pressure data using resonant frequency. M(sub b) and C(sub b) show cavity volume change rates due to flow fluctuation and pressure fluctuations, respectively. A large accumulator was installed in the vicinity of the pump inlet in order to eliminate the upstream effects. The test results of M(sub b) agreed well with the values calculated by equations presented in the literature. However, the test results of C(sub b) were quite different from the calculated values.

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.

Texture analysis on the fluence map to evaluate the degree of modulation for volumetric modulated arc therapy

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

Park, So-Yeon; Institute of Radiation Medicine, Seoul National University Medical Research Center, Seoul 110-744; Biomedical Research Institute, Seoul National University College of Medicine, Seoul 110-744

Purpose: Texture analysis on fluence maps was performed to evaluate the degree of modulation for volumetric modulated arc therapy (VMAT) plans. Methods: A total of six textural features including angular second moment, inverse difference moment, contrast, variance, correlation, and entropy were calculated for fluence maps generated from 20 prostate and 20 head and neck VMAT plans. For each of the textural features, particular displacement distances (d) of 1, 5, and 10 were adopted. To investigate the deliverability of each VMAT plan, gamma passing rates of pretreatment quality assurance, and differences in modulating parameters such as multileaf collimator (MLC) positions, gantrymore » angles, and monitor units at each control point between VMAT plans and dynamic log files registered by the Linac control system during delivery were acquired. Furthermore, differences between the original VMAT plan and the plan reconstructed from the dynamic log files were also investigated. To test the performance of the textural features as indicators for the modulation degree of VMAT plans, Spearman’s rank correlation coefficients (r{sub s}) with the plan deliverability were calculated. For comparison purposes, conventional modulation indices for VMAT including the modulation complexity score for VMAT, leaf travel modulation complexity score, and modulation index supporting station parameter optimized radiation therapy (MI{sub SPORT}) were calculated, and their correlations were analyzed in the same way. Results: There was no particular textural feature which always showed superior correlations with every type of plan deliverability. Considering the results comprehensively, contrast (d = 1) and variance (d = 1) generally showed considerable correlations with every type of plan deliverability. These textural features always showed higher correlations to the plan deliverability than did the conventional modulation indices, except in the case of modulating parameter differences. The r{sub s} values of contrast to the global gamma passing rates with criteria of 2%/2 mm, 2%/1 mm, and 1%/2 mm were 0.536, 0.473, and 0.718, respectively. The respective values for variance were 0.551, 0.481, and 0.688. In the case of local gamma passing rates, the r{sub s} values of contrast were 0.547, 0.578, and 0.620, respectively, and those of variance were 0.519, 0.527, and 0.569. All of the r{sub s} values in those cases were statistically significant (p < 0.003). In the cases of global and local gamma passing rates, MI{sub SPORT} showed the highest correlations among the conventional modulation indices. For global passing rates, r{sub s} values of MI{sub SPORT} were −0.420, −0.330, and −0.632, respectively, and those for local passing rates were −0.455, −0.490 and −0.502. The values of r{sub s} of contrast, variance, and MI{sub SPORT} with the MLC errors were −0.863, −0.828, and 0.795, respectively, all with statistical significances (p < 0.001). The correlations with statistical significances between variance and dose-volumetric differences were observed more frequently than the others. Conclusions: The contrast (d = 1) and variance (d = 1) calculated from fluence maps of VMAT plans showed considerable correlations with the plan deliverability, indicating their potential use as indicators for assessing the degree of modulation of VMAT plans. Both contrast and variance consistently showed better performance than the conventional modulation indices for VMAT.« less

A modified indirect mathematical model for evaluation of ethanol production efficiency in industrial-scale continuous fermentation processes.

PubMed

Canseco Grellet, M A; Castagnaro, A; Dantur, K I; De Boeck, G; Ahmed, P M; Cárdenas, G J; Welin, B; Ruiz, R M

2016-10-01

To calculate fermentation efficiency in a continuous ethanol production process, we aimed to develop a robust mathematical method based on the analysis of metabolic by-product formation. This method is in contrast to the traditional way of calculating ethanol fermentation efficiency, where the ratio between the ethanol produced and the sugar consumed is expressed as a percentage of the theoretical conversion yield. Comparison between the two methods, at industrial scale and in sensitivity studies, showed that the indirect method was more robust and gave slightly higher fermentation efficiency values, although fermentation efficiency of the industrial process was found to be low (~75%). The traditional calculation method is simpler than the indirect method as it only requires a few chemical determinations in samples collected. However, a minor error in any measured parameter will have an important impact on the calculated efficiency. In contrast, the indirect method of calculation requires a greater number of determinations but is much more robust since an error in any parameter will only have a minor effect on the fermentation efficiency value. The application of the indirect calculation methodology in order to evaluate the real situation of the process and to reach an optimum fermentation yield for an industrial-scale ethanol production is recommended. Once a high fermentation yield has been reached the traditional method should be used to maintain the control of the process. Upon detection of lower yields in an optimized process the indirect method should be employed as it permits a more accurate diagnosis of causes of yield losses in order to correct the problem rapidly. The low fermentation efficiency obtained in this study shows an urgent need for industrial process optimization where the indirect calculation methodology will be an important tool to determine process losses. © 2016 The Society for Applied Microbiology.

Ganoboninketals A-C, Antiplasmodial 3,4-seco-27-Norlanostane Triterpenes from Ganoderma boninense Pat.

PubMed

Ma, Ke; Ren, Jinwei; Han, Junjie; Bao, Li; Li, Li; Yao, Yijian; Sun, Chen; Zhou, Bing; Liu, Hongwei

2014-08-22

Three new nortriterpenes, ganoboninketals A-C (1-3), featuring rearranged 3,4-seco-27-norlanostane skeletons and highly complex polycyclic systems were isolated from the medicinal mushroom Ganoderma boninense. The structures of the new metabolites were established by spectroscopic methods. The absolute configurations in 1-3 were assigned by electronic circular dichroism (ECD) calculations. Compounds 1-3 showed antiplasmodial activity against Plasmodium falciparum with IC50 values of 4.0, 7.9, and 1.7 μM, respectively. Compounds 1 and 3 also displayed weak cytotoxicity against A549 cell line with IC50 values of 47.6 and 35.8 μM, respectively. Compound 2 showed weak cytotoxicity toward HeLa cell line with an IC50 value of 65.5 μM. Compounds 1-3 also presented NO inhibitory activity in the LPS-induced macrophages with IC50 values of 98.3, 24.3, and 60.9 μM, respectively.

Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H

NASA Astrophysics Data System (ADS)

Fehr, M.; Schnegg, A.; Rech, B.; Lips, K.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Bittl, R.; Teutloff, C.

2011-12-01

Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q-, and W-band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated amorphous silicon (a-Si:H). The improved spectral resolution at high magnetic field reveals a rhombic splitting of the g tensor with the following principal values: gx=2.0079, gy=2.0061, and gz=2.0034, and shows pronounced g strain, i.e., the principal values are widely distributed. The multifrequency approach furthermore yields precise 29Si hyperfine data. Density functional theory (DFT) calculations on 26 computer-generated a-Si:H dangling-bond models yielded g values close to the experimental data but deviating hyperfine interaction values. We show that paramagnetic coordination defects in a-Si:H are more delocalized than computer-generated dangling-bond defects and discuss models to explain this discrepancy.

Effect of deposition parameters on the structural properties of ZnO nanopowders prepared by microwave-assisted hydrothermal synthesis.

PubMed

Caglar, Yasemin; Gorgun, Kamuran; Aksoy, Seval

2015-03-05

ZnO nanopowders were synthesized via microwave-assisted hydrothermal method at different deposition (microwave irradiation) times and pH values. The effects of pH and deposition (microwave irradiation) time on the crystalline structure and orientation of the ZnO nanopowders have been investigated by X-ray diffraction (XRD) study. XRD observations showed that the crystalline quality of ZnO nanopowders increased with increasing pH value. The crystallite size and texture coefficient values of ZnO nanopowders were calculated. The structural quality of ZnO nanopowder was improved by deposition parameters. Field emission scanning electron microscope (FESEM) was used to analyze the surface morphology of the ZnO nanopowders. Microwave irradiation time and pH value showed a significant effect on the surface morphology. Copyright © 2014 Elsevier B.V. All rights reserved.

The differences in analysing strategy of viscosity experiment between freshmen and laboratory assistant

NASA Astrophysics Data System (ADS)

Anggrayni, S.; Mubarok, H.; Putri, N. P.; Suprapto, N.; Kholiq, A.

2018-03-01

The viscosity is defined by dimension of a fluid that resists the force tending to motive the fluid to flow. The aim of viscosity experiment is to determine the fluid viscosity coefficient value. By using graphical analysis, the result of oil viscosity coefficient value which performed by laboratory assistant showed: (1) 0.20 Pa.s using solid ball with accuracy 99.64% and (2) 0.21 Pa.s using smaller solid ball with accuracy 99.17%. Meanwhile, the result of oil viscosity coefficient value which performed by freshmen showed: (1) 0.44 Pa.s using solid ball with accuracy 87.85% and (2) 0.32 Pa.s using smaller solid ball with accuracy 89.84%. The differences result of the freshmen and assistant laboratory viscosity experiment are caused by the freshmen calculated the coefficient viscosity value without velocity correction factor and they used small range fluid so the times are not identified well.

Validity of self-reported cancer history in the health examinees (HEXA) study: A comparison of self-report and cancer registry records.

PubMed

Cho, Sooyoung; Shin, Aesun; Song, Daesub; Park, Jae Kyung; Kim, Yeonjung; Choi, Ji-Yeob; Kang, Daehee; Lee, Jong-Koo

2017-10-01

To assess the validity of the cohort study participants' self-reported cancer history via data linkage to a cancer registry database. We included 143,965 participants from the Health Examinees (HEXA) study recruited between 2004 and 2013 who gave informed consent for record linkage to the Korean Central Cancer Registry (KCCR). The sensitivity and the positive predictive value of self-reported histories of cancer were calculated and 95% confidence intervals were estimated. A total of 4,860 participants who had at least one record in the KCCR were included in the calculation of sensitivity. In addition, 3,671 participants who reported a cancer history at enrollment were included in the calculation of positive predictive value. The overall sensitivity of self-reported cancer history was 72.0%. Breast cancer history among women showed the highest sensitivity (81.2%), whereas the lowest sensitivity was observed for liver cancer (53.7%) and cervical cancer (52.1%). The overall positive predictive value was 81.9%. The highest positive predictive value was observed for thyroid cancer (96.1%) and prostate cancer (96.1%), and the lowest was observed for cervical cancer (43.7%). The accuracy of self-reported cancer history varied by cancer site and may not be sufficient to ascertain cancer incidence, especially for cervical and bladder cancers. Copyright © 2017. Published by Elsevier Ltd.

Superconductivity in the graphene monolayer calculated using the Kubo formulalism

NASA Astrophysics Data System (ADS)

Lima, L. S.

2018-03-01

We have employed the massless Dirac's fermions formalism together with the Kubo's linear response theory to study the transport by electrons in the graphene monolayer. We have calculated the electric conductivity and verified the behavior of the AC and DC electric conductivities of the system that is known to be a relativistic electron plasma. Our results show a superconductor behavior to the electron transport and consequently the spin transport for all values of T > 0 and a behavior of the AC conductivity tending to infinity in the limit ω → 0. In T = 0 our results show an insulator behavior with a transition from a superconductor state at T > 0 to an insulator state at T = 0 .

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

Yang, Lu; Hanson, David E

Here we present the results on the study of surface properties of {beta}-HMX crystal utilizing molecular simulations. The surface polarity of three principal crystal surfaces are investigated by measuring the water contact angles. The calculated contact angles agree excellently with the values measured by experiment and show that the surface polarity of three crystal surfaces are different. The free energies and forces of detaching an Estane chain with and without nitroplasticizer from the three principal crystal surfaces were calculated using umbrella sampling technique. We find that the detaching free energy/force increases with the increasing HMX surface polarity. In addition, ourmore » results also show that nitroplasticizer plays an important role in the adhesion forces between Estane and HMX surfaces.« less

Tandem mass spectrometry of human tryptic blood peptides calculated by a statistical algorithm and captured by a relational database with exploration by a general statistical analysis system.

PubMed

Bowden, Peter; Beavis, Ron; Marshall, John

2009-11-02

A goodness of fit test may be used to assign tandem mass spectra of peptides to amino acid sequences and to directly calculate the expected probability of mis-identification. The product of the peptide expectation values directly yields the probability that the parent protein has been mis-identified. A relational database could capture the mass spectral data, the best fit results, and permit subsequent calculations by a general statistical analysis system. The many files of the Hupo blood protein data correlated by X!TANDEM against the proteins of ENSEMBL were collected into a relational database. A redundant set of 247,077 proteins and peptides were correlated by X!TANDEM, and that was collapsed to a set of 34,956 peptides from 13,379 distinct proteins. About 6875 distinct proteins were only represented by a single distinct peptide, 2866 proteins showed 2 distinct peptides, and 3454 proteins showed at least three distinct peptides by X!TANDEM. More than 99% of the peptides were associated with proteins that had cumulative expectation values, i.e. probability of false positive identification, of one in one hundred or less. The distribution of peptides per protein from X!TANDEM was significantly different than those expected from random assignment of peptides.

N-(4-Nitrobenzoyl)-N'-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

NASA Astrophysics Data System (ADS)

Arslan, N. Burcu; Kazak, Canan; Aydın, Fatma

2012-04-01

The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

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

Alvarado, Andrew; Attapattu, Jeevake; Zhang, Yi

Zinc oxide (ZnO) undergoes a pressure-induced structural transition from its normal ambient-pressure wurtzite (WZ) phase to a rocksalt (RS) phase around 10 GPa. A recent experiment shows that the high-pressure RS ZnO phase can be recovered and stabilized at ambient conditions, which raises exciting prospects of expanding the range of properties of ZnO. For a fundamental understanding of the RS ZnO phase, we have performed first-principles calculations to determine its electronic, phonon, and thermodynamic properties at high (20 GPa) and ambient (0 GPa) pressure. Furthermore, we have calculated its electrical and thermal transport properties, which allow an evaluation of its thermoelectric figure ofmore » merit ZT at different temperature and doping levels. Our calculations show that the ambient-pressure RS ZnO phase can reach ZT values of 0.25 to 0.3 under both n-type and p-type doping in a large temperature range of 400 K to 800 K, which is considerably lower than the temperature range of 1400 K to 1600 K where WZ ZnO reaches similar ZT values. These results establish RS ZnO as a promising material for thermoelectric devices designed to operate at temperatures desirable for many heat recovery applications.« less

Magnetotransport of single crystalline YSb

DOE PAGES

Ghimire, N. J.; Botana, A. S.; Phelan, D.; ...

2016-05-10

Here, we report magnetic field dependent transport measurements on a single crystal of cubic YSb together with first principles calculations of its electronic structure. The transverse magnetoresistance does not saturate up to 9 T and attains a value of 75 000% at 1.8 K. The Hall coefficient is electron-like at high temperature, changes sign to hole-like between 110 and 50 K, and again becomes electron-like below 50 K. First principles calculations show that YSb is a compensated semimetal with a qualitatively similar electronic structure to that of isostructural LaSb and LaBi, but with larger Fermi surface volume. The measured electron carrier density and Hall mobility calculated at 1.8 K, based on a single band approximation, aremore » $$6.5\\times {{10}^{20}}$$ cm –3 and $$6.2\\times {{10}^{4}}$$ cm 2 Vs –1, respectively. These values are comparable with those reported for LaBi and LaSb. Like LaBi and LaSb, YSb undergoes a magnetic field-induced metal-insulator-like transition below a characteristic temperature T m, with resistivity saturation below 13 K. Thickness dependent electrical resistance measurements show a deviation of the resistance behavior from that expected for a normal metal; however, they do not unambiguously establish surface conduction as the mechanism for the resistivity plateau.« less

Temporal correlation coefficient for directed networks.

PubMed

Büttner, Kathrin; Salau, Jennifer; Krieter, Joachim

2016-01-01

Previous studies dealing with network theory focused mainly on the static aggregation of edges over specific time window lengths. Thus, most of the dynamic information gets lost. To assess the quality of such a static aggregation the temporal correlation coefficient can be calculated. It measures the overall possibility for an edge to persist between two consecutive snapshots. Up to now, this measure is only defined for undirected networks. Therefore, we introduce the adaption of the temporal correlation coefficient to directed networks. This new methodology enables the distinction between ingoing and outgoing edges. Besides a small example network presenting the single calculation steps, we also calculated the proposed measurements for a real pig trade network to emphasize the importance of considering the edge direction. The farm types at the beginning of the pork supply chain showed clearly higher values for the outgoing temporal correlation coefficient compared to the farm types at the end of the pork supply chain. These farm types showed higher values for the ingoing temporal correlation coefficient. The temporal correlation coefficient is a valuable tool to understand the structural dynamics of these systems, as it assesses the consistency of the edge configuration. The adaption of this measure for directed networks may help to preserve meaningful additional information about the investigated network that might get lost if the edge directions are ignored.

Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

PubMed

Taşal, Erol; Kumalar, Mustafa

2012-09-01

In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

Study of T-wave morphology parameters based on Principal Components Analysis during acute myocardial ischemia

NASA Astrophysics Data System (ADS)

Baglivo, Fabricio Hugo; Arini, Pedro David

2011-12-01

Electrocardiographic repolarization abnormalities can be detected by Principal Components Analysis of the T-wave. In this work we studied the efect of signal averaging on the mean value and reproducibility of the ratio of the 2nd to the 1st eigenvalue of T-wave (T21W) and the absolute and relative T-wave residuum (TrelWR and TabsWR) in the ECG during ischemia induced by Percutaneous Coronary Intervention. Also, the intra-subject and inter-subject variability of T-wave parameters have been analyzed. Results showed that TrelWR and TabsWR evaluated from the average of 10 complexes had lower values and higher reproducibility than those obtained from 1 complex. On the other hand T21W calculated from 10 complexes did not show statistical diferences versus the T21W calculated on single beats. The results of this study corroborate that, with a signal averaging technique, the 2nd and the 1st eigenvalue are not afected by noise while the 4th to 8th eigenvalues are so much afected by this, suggesting the use of the signal averaged technique before calculation of absolute and relative T-wave residuum. Finally, we have shown that T-wave morphology parameters present high intra-subject stability.

First-principles analysis of structural and opto-electronic properties of indium tin oxide

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath; Shida, Kazuhito; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2012-05-01

Density functional theory (DFT) and DFT + U (DFT with on-site Coulomb repulsion corrections) calculations have been carried out to study the structural and opto-electronic properties of indium tin oxide (ITO) for both the oxidized and reduced environment conditions. Some of the results obtained by DFT calculations differ from the experimental observations, such as uncertain indication for the site preference of tin atom to replace indium atom at b-site or d-site, underestimation of local inward relaxation in the first oxygen polyhedra around tin atom, and also the improper estimation of electronic density of states and hence resulting in an inappropriate optical spectra of ITO. These discrepancies of theoretical outcomes with experimental observations in ITO arise mainly due to the underestimation of the cationic 4d levels within standard DFT calculations. Henceforth, the inclusion of on-site corrections within DFT + U framework significantly modifies the theoretical results in better agreement to the experimental observations. Within this framework, our calculations show that the indium b-site is preferential site over d-site for tin atom substitution in indium oxide under both the oxidized and reduced conditions. Moreover, the calculated average inward relaxation value of 0.16 Å around tin atom is in good agreement with the experimental value of 0.18 Å. Furthermore, DFT + U significantly modify the electronic structure and consequently induce modifications in the calculated optical spectra of ITO.

Calculation of the Intensity of Physical Time Fluctuations Using the Standard Solar Model and its Comparison with the Results of Experimental Measurements

NASA Astrophysics Data System (ADS)

Morozov, A. N.

2017-11-01

The article reviews the possibility of describing physical time as a random Poisson process. An equation allowing the intensity of physical time fluctuations to be calculated depending on the entropy production density within irreversible natural processes has been proposed. Based on the standard solar model the work calculates the entropy production density inside the Sun and the dependence of the intensity of physical time fluctuations on the distance to the centre of the Sun. A free model parameter has been established, and the method of its evaluation has been suggested. The calculations of the entropy production density inside the Sun showed that it differs by 2-3 orders of magnitude in different parts of the Sun. The intensity of physical time fluctuations on the Earth's surface depending on the entropy production density during the sunlight-to-Earth's thermal radiation conversion has been theoretically predicted. A method of evaluation of the Kullback's measure of voltage fluctuations in small amounts of electrolyte has been proposed. Using a simple model of the Earth's surface heat transfer to the upper atmosphere, the effective Earth's thermal radiation temperature has been determined. A comparison between the theoretical values of the Kullback's measure derived from the fluctuating physical time model and the experimentally measured values of this measure for two independent electrolytic cells showed a good qualitative and quantitative concurrence of predictions of both theoretical model and experimental data.

Crystal structures, spectroscopic and theoretical study of novel Schiff bases of 2-(methylthiomethyl)anilines.

PubMed

Olalekan, Temitope E; Adejoro, Isaiah A; VanBrecht, Bernardus; Watkins, Gareth M

2015-03-15

New Schiff bases derived from p-methoxysalicylaldehyde and 2-(methylthiomethyl)anilines (substituted with methyl, methoxy, nitro) were synthesized and characterized by elemental analyses, FT-IR, NMR, electronic spectra and quantum chemical calculations. X-ray crystallography of two compounds showed the solid structures are stabilized by intramolecular and intermolecular H-bonds. The effect of OH⋯N interaction between the phenolic hydrogen and imine nitrogen on the proton and carbon NMR shifts, and the role of CH⋯O and CH⋯S contacts are discussed. The bond lengths and angles, (1)H and (13)C NMR data, E(LUMO-HOMO), dipole moments and polarizability of the compounds were predicted by density functional theory, DFT (B3LYP/6-31G∗∗) method. The experimental geometric parameters and the NMR shifts were compared with the calculated values, which gave good correlations. The electronic effects of aryl ring substituents (methyl, methoxy and nitro) on the properties of the resulting compounds, such as the color, NMR shifts, electronic spectra and the calculated energy band gaps, dipole moments and polarizability are discussed. Increase in electron density shifted the phenolic proton resonance to lower fields. The methoxy-substituted compound has a small dipole moment and subsequent large polarizability value. Highest polarity was indicated by the nitro compound which also showed high polarizability due to its larger size. The energy gaps obtained from E(LUMO-HOMO) calculations suggest these compounds may have applications as organic semiconducting materials. Copyright © 2014 Elsevier B.V. All rights reserved.

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

NASA Astrophysics Data System (ADS)

Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

2017-09-01

Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

Hydrogen interaction with ferrite/cementite interface: ab initio calculations and thermodynamics

NASA Astrophysics Data System (ADS)

Mirzoev, A. A.; Verkhovykh, A. V.; Okishev, K. Yu.; Mirzaev, D. A.

2018-02-01

The paper presents the results of ab initio modelling of the interaction of hydrogen atoms with ferrite/cementite interfaces in steels and thermodynamic assessment of the ability of interfaces to trap hydrogen atoms. Modelling was performed using the density functional theory with generalised gradient approximation (GGA'96), as implemented in WIEN2k package. An Isaichev-type orientation relationship between the two phases was accepted, with a habit plane (101)c ∥ (112)α. The supercell contained 64 atoms (56 Fe and 8 C). The calculated formation energies of ferrite/cementite interface were 0.594 J/m2. The calculated trapping energy at cementite interstitial was 0.18 eV, and at the ferrite/cementite interface - 0.30 eV. Considering calculated zero-point energy, the trapping energies at cementite interstitial and ferrite/cementite interface become 0.26 eV and 0.39 eV, respectively. The values are close to other researchers' data. These results were used to construct a thermodynamic description of ferrite/cementite interface-hydrogen interaction. Absorption calculations using the obtained trapping energy values showed that even thin lamellar ferrite/cementite mixture with an interlamellar spacing smaller than 0.1 μm has noticeable hydrogen trapping ability at a temperature below 400 K.

Predicting charmonium and bottomonium spectra with a quark harmonic oscillator

NASA Technical Reports Server (NTRS)

Norbury, J. W.; Badavi, F. F.; Townsend, L. W.

1986-01-01

The nonrelativistic quark model is applied to heavy (nonrelativistic) meson (two-body) systems to obtain sufficiently accurate predictions of the spin-averaged mass levels of the charmonium and bottomonium spectra as an example of the three-dimensional harmonic oscillator. The present calculations do not include any spin dependence, but rather, mass values are averaged for different spins. Results for a charmed quark mass value of 1500 MeV/c-squared show that the simple harmonic oscillator model provides good agreement with experimental values for 3P states, and adequate agreement for the 3S1 states.

AIR DISPERSION MODELING AT THE WASTE ISOLATION PILOT PLANT

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

Rucker, D.F.

2000-08-01

One concern at the Waste Isolation Pilot Plant (WIPP) is the amount of alpha-emitting radionuclides or hazardous chemicals that can become airborne at the facility and reach the Exclusive Use Area boundary as the result of a release from the Waste Handling Building (WHB) or from the underground during waste emplacement operations. The WIPP Safety Analysis Report (SAR), WIPP RCRA Permit, and WIPP Emergency Preparedness Hazards Assessments include air dispersion calculations to address this issue. Meteorological conditions at the WIPP facility will dictate direction, speed, and dilution of a contaminant plume of respirable material due to chronic releases or duringmore » an accident. Due to the paucity of meteorological information at the WIPP site prior to September 1996, the Department of Energy (DOE) reports had to rely largely on unqualified climatic data from the site and neighboring Carlsbad, which is situated approximately 40 km (26 miles) to the west of the site. This report examines the validity of the DOE air dispersion calculations using new meteorological data measured and collected at the WIPP site since September 1996. The air dispersion calculations in this report include both chronic and acute releases. Chronic release calculations were conducted with the EPA-approved code, CAP88PC and the calculations showed that in order for a violation of 40 CFR61 (NESHAPS) to occur, approximately 15 mCi/yr of 239Pu would have to be released from the exhaust stack or from the WHB. This is an extremely high value. Hence, it is unlikely that NESHAPS would be violated. A site-specific air dispersion coefficient was evaluated for comparison with that used in acute dose calculations. The calculations presented in Section 3.2 and 3.3 show that one could expect a slightly less dispersive plume (larger air dispersion coefficient) given greater confidence in the meteorological data, i.e. 95% worst case meteorological conditions. Calculations show that dispersion will decrease slightly if a more stable wind class is assumed, where very little vertical mixing occurs. It is recommended that previous reports which used fixed values for calculating the air dispersion coefficient be updated to reflect the new meteorological data, such as the WIPP Safety Analysis Report and the WIPP Emergency Preparedness Hazards Assessment. It is also recommended that uncertainty be incorporated into the calculations so that a more meaningful assessment of risk during accidents can be achieved.« less

A study on flammability limits of fuel mixtures.

PubMed

Kondo, Shigeo; Takizawa, Kenji; Takahashi, Akifumi; Tokuhashi, Kazuaki; Sekiya, Akira

2008-07-15

Flammability limit measurements were made for various binary and ternary mixtures prepared from nine different compounds. The compounds treated are methane, propane, ethylene, propylene, methyl ether, methyl formate, 1,1-difluoroethane, ammonia, and carbon monoxide. The observed values of lower flammability limits of mixtures were found to be in good agreement to the calculated values by Le Chatelier's formula. As for the upper limits, however, some are close to the calculated values but some are not. It has been found that the deviations of the observed values of upper flammability limits from the calculated ones are mostly to lower concentrations. Modification of Le Chatelier's formula was made to better fit to the observed values of upper flammability limits. This procedure reduced the average difference between the observed and calculated values of upper flammability limits to one-third of the initial value.

40 CFR 600.209-85 - Calculation of fuel economy values for labeling.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 30 2011-07-01 2011-07-01 false Calculation of fuel economy values for... (CONTINUED) ENERGY POLICY FUEL ECONOMY AND CARBON-RELATED EXHAUST EMISSIONS OF MOTOR VEHICLES Procedures for Calculating Fuel Economy and Carbon-Related Exhaust Emission Values for 1977 and Later Model Year Automobiles...

40 CFR 600.207-86 - Calculation of fuel economy values for a model type.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 30 2011-07-01 2011-07-01 false Calculation of fuel economy values for... AGENCY (CONTINUED) ENERGY POLICY FUEL ECONOMY AND CARBON-RELATED EXHAUST EMISSIONS OF MOTOR VEHICLES Procedures for Calculating Fuel Economy and Carbon-Related Exhaust Emission Values for 1977 and Later Model...

40 CFR 600.207-93 - Calculation of fuel economy values for a model type.

Code of Federal Regulations, 2011 CFR

2011-07-01

... economy data from tests conducted on these vehicle configuration(s) at high altitude to calculate the fuel... city, highway, and combined fuel economy values from the tests performed using gasoline or diesel test fuel. (ii) Calculate the city, highway, and combined fuel economy values from the tests performed using...

40 CFR 600.113-93 - Fuel economy calculations.

Code of Federal Regulations, 2011 CFR

2011-07-01

... calculations of the weighted fuel economy values require input of the weighted grams/mile values for total... this section. A sample appears in appendix II to this part. (a) Calculate the weighted grams/mile... the grams/mile values for the highway fuel economy test for HC, CO and CO2, and where applicable CH3...

12 CFR 997.4 - Calculation of the quarterly present-value determination.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 7 2010-01-01 2010-01-01 false Calculation of the quarterly present-value determination. 997.4 Section 997.4 Banks and Banking FEDERAL HOUSING FINANCE BOARD NON-BANK SYSTEM ENTITIES RESOLUTION FUNDING CORPORATION OBLIGATIONS OF THE BANKS § 997.4 Calculation of the quarterly present-value...

A new approach to developing a fugitive road dust emission inventory and emission trend from 2006 to 2010 in the beijing metropolitan area, china.

PubMed

Fan, Shoubin; Tian, Gang; Cheng, Shuiyuan; Qin, Jianping

2013-07-01

The USEPA emission factor (AP-42) of fugitive road dust (FRD) is widely used in establishing emission inventories. However, road silt loading sampling for AP-42 is expensive, time consuming, and dangerous. Therefore, a new method for establishing emission inventories based on road dust-fall (DF) monitors is described. Between January 2006 and December 2010, DF was monitored at 40 sites (80 samples), and background dust fall (DF) was monitored at 14 sites in the Beijing metropolitan area. Also during this period, 58 samples of road silt loadings were taken and used in the AP-42 emission factor equation to calculate FRD with particulate matter ≤10 μm in diameter [FRD(PM)] emission from the roads. Simultaneous measurement of FRD(PM) emissions calculated by AP-42 and ΔDF (i.e., the difference between the DF and DF) measured using gauges showed that the FRD(PM) emission for road dust was proportional to the ΔDF ( = 0.92). The FRD(PM) emission (kg km × 30 d) was calculated using the monitored ΔDF (t km × 30 d) by the formulation FRD(PM) = 278.3 × ΔDF - 1151.2. The ΔDF showed a general decline from 2006 to 2010. In particular, there was a sharp decline in August, September, and October 2008 due to strict dust controls enforced during the 2008 Olympic Games. Although there was a small increase in ΔDF after the Games, by the end of 2010 values were still lower than those before the Games. Using the 2006 ΔDF value as a benchmark, ΔDF values declined by 24.7, 33.0, 38.3, and 31.4% in 2007, 2008, 2009, and 2010, respectively. Based on using AP-42 calculations from silt loading and traffic information in 2007, the FRD(PM) emission distribution in the Beijing metropolitan area was mapped, and there were 2.05 × 10 tons of FRD(PM) emitted in 2007. The FRD(PM) from 2006 to 2010 was calculated by the ΔDF values. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

Fatigue and Damage Tolerance Analysis of a Hybrid Composite Tapered Flexbeam

NASA Technical Reports Server (NTRS)

Murri, Gretchen B.; Schaff, Jeffrey R.; Dobyns, Al

2001-01-01

The behavior of nonlinear tapered composite flexbeams under combined axial tension and cyclic bending loading was studied using coupon test specimens and finite element (FE) analyses. The flexbeams used a hybrid material system of graphite/epoxy and glass/epoxy and had internal dropped plies, dropped in an overlapping stepwise pattern. Two material configurations, differing only in the use of glass or graphite plies in the continuous plies near the midplane, were studied. Test specimens were cut from a full-size helicopter tail-rotor flexbeam and were tested in a hydraulic load frame under combined constant axialtension load and transverse cyclic bending loads. The first determination damage observed in the specimens occurred at the area around the tip of the outermost ply-drop group in the tapered region of the flexbeam, near the thick end. Delaminations grew slowly and stably, toward the thick end of the flexbeam, at the interfaces above and below the dropped-ply region. A 2D finite element model of the flexbeam was developed. The model was analyzed using a geometrically non-linear analysis with both the ANSYS and ABAQUS FE codes. The global responses of each analysis agreed well with the test results. The ANSYS model was used to calculate strain energy release rates (G) for delaminations initiating at two different ply-ending locations. The results showed that delaminations were more inclined to grow at the locations where they were observed in the test specimens. Both ANSYS and ABAQUS were used to calculate G values associated with delamination initiating at the observed location but growing in different interfaces, either above or below the ply-ending group toward the thick end, or toward the thin end from the tip of the resin pocket. The different analysis codes generated the same trends and comparable peak values, within 5-11 % for each delamination path. Both codes showed that delamination toward the thick region was largely mode II, and toward the thin region was predominantly mode I. The calculated peak G-values from either analysis predict delamination is most likely to occur along the same interface where it was observed in the test specimens. Calculated peak G values were used with material characterization data to calculate a curve relating the fatigue life of the specimens, N, to the applied transverse load, V, for a given constant axial load.

Risk and Returns to Education. NBER Working Paper No. 18300

ERIC Educational Resources Information Center

Brown, Jeffrey; Fang, Chichun; Gomes, Francisco

2012-01-01

We analyze the returns to education in a life-cycle framework that incorporates risk preferences, earnings volatility (including unemployment), and a progressive income tax and social insurance system. We show that such a framework significantly reduces the measured gains from education relative to simple present-value calculations, although the…

Fire season climatic zones of mainland Alaska.

Treesearch

William M. Trigg

1971-01-01

Calculated values of precipitation effectiveness index and temperature efficiency index for 48 weather observation stations on the Alaska mainland are used to delineate areas that have different climatic subclassifications during the wildfire season of April through September. The paper outlines procedures, provides maps showing step- by- step analysis along with the...

30 CFR 203.86 - What is in a G&G report?

Code of Federal Regulations, 2014 CFR

2014-07-01

... establishing reservoir porosity or labeled points showing values used in calculating reservoir porosity such as... BOE) and oil fraction for your field computed by the resource module of our RSVP model; (2) A description of anticipated hydrocarbon quality (i.e., specific gravity); and (3) The ranges within the...

30 CFR 203.86 - What is in a G&G report?

Code of Federal Regulations, 2013 CFR

2013-07-01

... establishing reservoir porosity or labeled points showing values used in calculating reservoir porosity such as... BOE) and oil fraction for your field computed by the resource module of our RSVP model; (2) A description of anticipated hydrocarbon quality (i.e., specific gravity); and (3) The ranges within the...

30 CFR 203.86 - What is in a G&G report?

Code of Federal Regulations, 2012 CFR

2012-07-01

... establishing reservoir porosity or labeled points showing values used in calculating reservoir porosity such as... BOE) and oil fraction for your field computed by the resource module of our RSVP model; (2) A description of anticipated hydrocarbon quality (i.e., specific gravity); and (3) The ranges within the...

A Film Canister Colorimeter.

ERIC Educational Resources Information Center

Gordon, James; James, Alan; Harman, Stephanie; Weiss, Kristen

2002-01-01

A low-cost, low-tech colorimeter was constructed from a film canister. The student-constructed colorimeter was used to show the Beer-Lambert relationship between absorbance and concentration and to calculate the value of the molar absorptivity for permanganate at the wavelength emission maximum for an LED. Makes comparisons between this instrument…

Comprehensive DFT study on molecular structures of Lewisites in support of the Chemical Weapons Convention

NASA Astrophysics Data System (ADS)

Saeidian, Hamid; Sahandi, Morteza

2015-11-01

The structure of all of Lewisite's stereoisomers has been examined by B3LYP/6-311++G(3df,3pd) calculations. The geometry analysis for trans Lewisite L1-1 shows that the calculated bond angles, bond distances and dipole moment have a satisfactory relation compared with experimental values. HOMO-LUMO analysis of Lewisites reveals that L1-2 and L3-7 have the maximum and minimum electrophilicity index, respectively. The calculated chemical shifts were compared with experimental data, showing a very good agreement both for 1H and 13C. The vibrational and Raman frequencies of Lewisites have been precisely assigned and theoretical data were compared with the experimental vibrations. The bonding trends and Mulliken and atomic polar tensor charge distribution in Lewisites can be explained by the Bent's rule and the donor-acceptor interaction, respectively.

Detailed noise statistics for an optically preamplified direct detection receiver

NASA Astrophysics Data System (ADS)

Danielsen, Soeren Lykke; Mikkelsen, Benny; Durhuus, Terji; Joergensen, Carsten; Stubkjaer, Kristian E.

We describe the exact statistics of an optically preamplified direct detection receiver by means of the moment generating function. The theory allows an arbitrary shaped electrical filter in the receiver circuit. The moment generating function (MGF) allows for a precise calculation of the error rate by using the inverse Fast Fourier transform (FFT). The exact results are compared with the usual Gaussian approximation (GA), the saddlepoint approximation (SAP) and the modified Chernoff bound (MCB). This comparison shows that the noise is not Gaussian distributed for all values of the optical amplifier gain. In the region from 20-30 dB gain, calculations shows that the GA underestimates the receiver sensitivity while the SAP is very close to the results of our exact model. Using the MGF derived in the article we then find the optimal bandwidth of the electrical filter in the receiver circuit and calculate the sensitivity degradation due to inter symbol interference (ISI).

Evaluation of confidence intervals for a steady-state leaky aquifer model

USGS Publications Warehouse

Christensen, S.; Cooley, R.L.

1999-01-01

The fact that dependent variables of groundwater models are generally nonlinear functions of model parameters is shown to be a potentially significant factor in calculating accurate confidence intervals for both model parameters and functions of the parameters, such as the values of dependent variables calculated by the model. The Lagrangian method of Vecchia and Cooley [Vecchia, A.V. and Cooley, R.L., Water Resources Research, 1987, 23(7), 1237-1250] was used to calculate nonlinear Scheffe-type confidence intervals for the parameters and the simulated heads of a steady-state groundwater flow model covering 450 km2 of a leaky aquifer. The nonlinear confidence intervals are compared to corresponding linear intervals. As suggested by the significant nonlinearity of the regression model, linear confidence intervals are often not accurate. The commonly made assumption that widths of linear confidence intervals always underestimate the actual (nonlinear) widths was not correct. Results show that nonlinear effects can cause the nonlinear intervals to be asymmetric and either larger or smaller than the linear approximations. Prior information on transmissivities helps reduce the size of the confidence intervals, with the most notable effects occurring for the parameters on which there is prior information and for head values in parameter zones for which there is prior information on the parameters.The fact that dependent variables of groundwater models are generally nonlinear functions of model parameters is shown to be a potentially significant factor in calculating accurate confidence intervals for both model parameters and functions of the parameters, such as the values of dependent variables calculated by the model. The Lagrangian method of Vecchia and Cooley was used to calculate nonlinear Scheffe-type confidence intervals for the parameters and the simulated heads of a steady-state groundwater flow model covering 450 km2 of a leaky aquifer. The nonlinear confidence intervals are compared to corresponding linear intervals. As suggested by the significant nonlinearity of the regression model, linear confidence intervals are often not accurate. The commonly made assumption that widths of linear confidence intervals always underestimate the actual (nonlinear) widths was not correct. Results show that nonlinear effects can cause the nonlinear intervals to be asymmetric and either larger or smaller than the linear approximations. Prior information on transmissivities helps reduce the size of the confidence intervals, with the most notable effects occurring for the parameters on which there is prior information and for head values in parameter zones for which there is prior information on the parameters.

Sustainable breeding objectives and possible selection response: Finding the balance between economics and breeders' preferences.

PubMed

Fuerst-Waltl, Birgit; Fuerst, Christian; Obritzhauser, Walter; Egger-Danner, Christa

2016-12-01

To optimize breeding objectives of Fleckvieh and Brown Swiss cattle, economic values were re-estimated using updated prices, costs, and population parameters. Subsequently, the expected selection responses for the total merit index (TMI) were calculated using previous and newly derived economic values. The responses were compared for alternative scenarios that consider breeders' preferences. A dairy herd with milk production, bull fattening, and rearing of replacement stock was modeled. The economic value of a trait was derived by calculating the difference in herd profit before and after genetic improvement. Economic values for each trait were derived while keeping all other traits constant. The traits considered were dairy, beef, and fitness traits, the latter including direct health traits. The calculation of the TMI and the expected selection responses was done using selection index methodology with estimated breeding values instead of phenotypic deviations. For the scenario representing the situation up to 2016, all traits included in the TMI were considered with their respective economic values before the update. Selection response was also calculated for newly derived economic values and some alternative scenarios, including the new trait vitality index (subindex comprising stillbirth and rearing losses). For Fleckvieh, the relative economic value for the trait groups milk, beef, and fitness were 38, 16, and 46%, respectively, up to 2016, and 39, 13, and 48%, respectively, for the newly derived economic values. Approximately the same selection response may be expected for the milk trait group, whereas the new weightings resulted in a substantially decreased response in beef traits. Within the fitness block, all traits, with the exception of fertility, showed a positive selection response. For Brown Swiss, the relative economic values for the main trait groups milk, beef, and fitness were 48, 5, and 47% before 2016, respectively, whereas for the newly derived scenario they were 40, 14, and 39%. For both Brown Swiss and Fleckvieh, the fertility complex was expected to further deteriorate, whereas all other expected selection responses for fitness traits were positive. Several additional and alternative scenarios were calculated as a basis for discussion with breeders. A decision was made to implement TMI with relative economic values for milk, beef, and fitness with 38, 18, and 44% for Fleckvieh and 50, 5, and 45% for Brown Swiss, respectively. In both breeds, no positive expected selection response was predicted for fertility, although this trait complex received a markedly higher weight than that derived economically. An even higher weight for fertility could not be agreed on due to the effect on selection response of other traits. Hence, breeders decided to direct more attention toward the preselection of bulls with regard to fertility. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

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

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

Bicarbonate Values for Healthy Residents Living in Cities Above 1500 Meters of Altitude: A Theoretical Model and Systematic Review.

PubMed

Ramirez-Sandoval, Juan C; Castilla-Peón, Maria F; Gotés-Palazuelos, José; Vázquez-García, Juan C; Wagner, Michael P; Merelo-Arias, Carlos A; Vega-Vega, Olynka; Rincón-Pedrero, Rodolfo; Correa-Rotter, Ricardo

2016-06-01

Ramirez-Sandoval, Juan C., Maria F. Castilla-Peón, José Gotés-Palazuelos, Juan C. Vázquez-García, Michael P. Wagner, Carlos A. Merelo-Arias, Olynka Vega-Vega, Rodolfo Rincón-Pedrero, and Ricardo Correa-Rotter. Bicarbonate values for healthy residents living in cities above 1500 m of altitude: a theoretical model and systematic review. High Alt Med Biol. 17:85-92, 2016.-Plasma bicarbonate (HCO3(-)) concentration is the main value used to assess the metabolic component of the acid-base status. There is limited information regarding plasma HCO3(-) values adjusted for altitude for people living in cities at high altitude defined as 1500 m (4921 ft) or more above sea level. Our aim was to estimate the plasma HCO3(-) concentration in residents of cities at these altitudes using a theoretical model and compare these values with HCO3(-) values found on a systematic review, and with those venous CO2 values obtained in a sample of 633 healthy individuals living at an altitude of 2240 m (7350 ft). We calculated the PCO2 using linear regression models and calculated plasma HCO3(-) according to the Henderson-Hasselbalch equation. Results show that HCO3(-) concentration falls as the altitude of the cities increase. For each 1000 m of altitude above sea level, HCO3(-) decreases to 0.55 and 1.5 mEq/L in subjects living at sea level with acute exposure to altitude and in subjects acclimatized to altitude, respectively. Estimated HCO3(-) values from the theoretical model were not different to HCO3(-) values found in publications of a systematic review or with venous total CO2 measurements in our sample. Altitude has to be taken into consideration in the calculation of HCO3(-) concentrations in cities above 1500 m to avoid an overdiagnosis of acid-base disorders in a given individual.

Munsell color value as related to organic carbon in Devonian shale of Appalachian basin

USGS Publications Warehouse

Hosterman, J.W.; Whitlow, S.I.

1981-01-01

Comparison of Munsell color value with organic carbon content of 880 samples from 50 drill holes in Appalachian basin shows that a power curve is the best fit for the data. A color value below 3 to 3.5 indicates the presence of organic carbon but is meaningless in determining the organic carbon content because a large increase in amount of organic carbon causes only a minor decrease in color value. Above 4, the color value is one of the factors that can be used in calculating the organic content. For samples containing equal amounts of organic carbon, calcareous shale containing more than 5% calcite is darker than shale containing less than 5% calcite.-Authors

Long Chain Saturated and Unsaturated Carboxylic Acids: Filling a Large Gap of Knowledge in Their Enthalpies of Formation.

PubMed

Rogers, Donald W; Zavitsas, Andreas A

2017-01-06

Despite their abundance in nature and their importance in biology, medicine, nutrition, and in industry, gas phase enthalpies of formation of many long chain saturated and unsaturated fatty acids and of dicarboxylic acids are either unavailable or have been estimated with large uncertainties. Available experimental values for stearic acid show a spread of 68 kJ mol -1 . This work fills the knowledge gap by obtaining reliable values by quantum theoretical calculations using G4 model chemistry. Compounds with up to 20 carbon atoms are treated. The theoretical results are in excellent agreement with well established experimental values when such values exist, and they provide a large number of previously unavailable values.

Heart rate variability analysis based on time-frequency representation and entropies in hypertrophic cardiomyopathy patients.

PubMed

Clariá, F; Vallverdú, M; Baranowski, R; Chojnowska, L; Caminal, P

2008-03-01

In hypertrophic cardiomyopathy (HCM) patients there is an increased risk of premature death, which can occur with little or no warning. Furthermore, classification for sudden cardiac death on patients with HCM is very difficult. The aim of our study was to improve the prognostic value of heart rate variability (HRV) in HCM patients, giving insight into changes of the autonomic nervous system. In this way, the suitability of linear and nonlinear measures was studied to assess the HRV. These measures were based on time-frequency representation (TFR) and on Shannon and Rényi entropies, and compared with traditional HRV measures. Holter recordings of 64 patients with HCM and 55 healthy subjects were analyzed. The HCM patients consisted of two groups: 13 high risk patients, after aborted sudden cardiac death (SCD); 51 low risk patients, without SCD. Five-hour RR signals, corresponding to the sleep period of the subjects, were considered for the analysis as a comparable standard situation. These RR signals were filtered in the three frequency bands: very low frequency band (VLF, 0-0.04 Hz), low frequency band (LF, 0.04-0.15 Hz) and high frequency band (HF, 0.15-0.45 Hz). TFR variables based on instantaneous frequency and energy functions were able to classify HCM patients and healthy subjects (control group). Results revealed that measures obtained from TFR analysis of the HRV better classified the groups of subjects than traditional HRV parameters. However, results showed that nonlinear measures improved group classification. It was observed that entropies calculated in the HF band showed the highest statistically significant levels comparing the HCM group and the control group, p-value < 0.0005. The values of entropy measures calculated in the HCM group presented lower values, indicating a decreasing of complexity, than those calculated from the control group. Moreover, similar behavior was observed comparing high and low risk of premature death, the values of the entropy being lower in high risk patients, p-value < 0.05, indicating an increase of predictability. Furthermore, measures from information entropy, but not from TFR, seem to be useful for enhanced risk stratification in HCM patients with an increased risk of sudden cardiac death.

Velocity and stress autocorrelation decay in isothermal dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Chaudhri, Anuj; Lukes, Jennifer R.

2010-02-01

The velocity and stress autocorrelation decay in a dissipative particle dynamics ideal fluid model is analyzed in this paper. The autocorrelation functions are calculated at three different friction parameters and three different time steps using the well-known Groot/Warren algorithm and newer algorithms including self-consistent leap-frog, self-consistent velocity Verlet and Shardlow first and second order integrators. At low friction values, the velocity autocorrelation function decays exponentially at short times, shows slower-than exponential decay at intermediate times, and approaches zero at long times for all five integrators. As friction value increases, the deviation from exponential behavior occurs earlier and is more pronounced. At small time steps, all the integrators give identical decay profiles. As time step increases, there are qualitative and quantitative differences between the integrators. The stress correlation behavior is markedly different for the algorithms. The self-consistent velocity Verlet and the Shardlow algorithms show very similar stress autocorrelation decay with change in friction parameter, whereas the Groot/Warren and leap-frog schemes show variations at higher friction factors. Diffusion coefficients and shear viscosities are calculated using Green-Kubo integration of the velocity and stress autocorrelation functions. The diffusion coefficients match well-known theoretical results at low friction limits. Although the stress autocorrelation function is different for each integrator, fluctuates rapidly, and gives poor statistics for most of the cases, the calculated shear viscosities still fall within range of theoretical predictions and nonequilibrium studies.

Crystal structure, DFT and HF calculations and radical scavenging activities of (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol.

PubMed

Alaşalvar, Can; Soylu, Mustafa Serkan; Güder, Aytaç; Albayrak, Çiğdem; Apaydın, Gökhan; Dilek, Nefise

2014-05-05

In this study, (E)-4,6-dibromo-3-methoxy-2-[(3-methoxyphenylimino)methyl]phenol has been synthesized and characterized by using X-ray technique and FT-IR experimentally and using B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods theoretically. The intermolecular and intramolecular interactions of the title compound have been determined according to X-ray results. The molecular geometry, vibrational frequencies of the title compound in the ground state have been calculated using the density functional B3LYP and HF method with the 6-31G(d,p) basis set and calculated bond parameters and vibrational frequencies values show good agreement with experimental values. Theoretical and experimental results show that tautomeric form of the structure is phenol-imine form. Besides HOMO-LUMO energy gap, molecular electrostatic potential map were performed at B3LYP/6-31G(d,p) level. It is worthy note of that, the free radical scavenging activities of the title compound were assessed using DPPH˙, DMPD˙(+), and ABTS˙(+) assays. The obtained results show that the title compound has effective DPPH˙ (SC50 2.61±0.09 μg/mL), DMPD˙(+) (SC50 2.82±0.14 μg/mL), and ABTS˙(+) (SC50 4.91±0.18 μg/mL) radical scavenging activities when compared with standard antioxidants (BHA, rutin, and trolox). Copyright © 2014 Elsevier B.V. All rights reserved.

Study on the measures of tunnels side-crossing bridge based on sheltering effects of isolation piles

NASA Astrophysics Data System (ADS)

Tang, Jian; Liu, Jun yan; Liu, Yan

2017-08-01

Based on the transit line 3, we studied the effect of the bridge piles crossed closely from the side by the shield tunnel. Using the three-dimensional finite element numerical analysis software Midas GTS/NX, we analyzed the effect of shield tunnel on pile deformation, statistics are obtained that under the condition of pile, subgrade reinforcement and ground changes. The calculation results show that in the condition of reinforcement, the new tunnel shield crossing through the pile caused longitudinal disturbance of the tunnel surrounding strata along the tunnel, where the soil over the area is within a certain range of pile and settlement deformation of surface subsidence occurs, changing the surface roughly to the shape of “V”. The maximum value appears above the shield tunnel and the value is high. In combination with engineering geology, hydrogeology and environment factors, this paper adopted isolation pile reinforcement to the pile, and the simulated results show that, pile settlement was significantly reduced under the condition of pile reinforcement. The calculation results show the rationality of the reinforcement scheme to a certain extent, which provides a theoretical basis for the similar tunnel.

Capacity value assessments of wind power: Capacity value assessments of wind power

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

Milligan, Michael; Frew, Bethany; Ibanez, Eduardo

This article describes some of the recent research into the capacity value of wind power. With the worldwide increase in wind power during the past several years, there is increasing interest and significance regarding its capacity value because this has a direct influence on the amount of other (nonwind) capacity that is needed. We build on previous reviews from IEEE and IEA Wind Task 25a and examine recent work that evaluates the impact of multiple-year data sets and the impact of interconnected systems on resource adequacy. We also provide examples that explore the use of alternative reliability metrics for windmore » capacity value calculations. We show how multiple-year data sets significantly increase the robustness of results compared to single-year assessments. Assumptions regarding the transmission interconnections play a significant role. To date, results regarding which reliability metric to use for probabilistic capacity valuation show little sensitivity to the metric.« less

Fabrication and characterisation of phantom material made of Tannin-added Rhizophora spp. particleboards for photon and electron beams

NASA Astrophysics Data System (ADS)

Yusof, M. F. Mohd; Hamid, P. N. K. Abd; Tajuddin, A. A.; Hashim, R.; Bauk, S.; Isa, N. Mohd; Isa, M. J. Md

2017-05-01

Particleboards made of Rhizophora spp. with addition of tannin adhesive were fabricated at target density of 1.0 g/cm3. The physical and mechanical properties of the particleboards including internal bond strength (IB) and modulus of rupture (MOR) were measured based on Japanese Industrial Standards (JIS A-5908). The characterisation of the particleboards including the effective atomic number, CT number and relative electron density were determined and compared to water. The mass attenuation coefficient of the particleboards were measured and compared to the calculated value of water using photon cross-section database (XCOM). The results showed that the physical and mechanical properties of the particleboards complied with Type 13 and 18 of JIS A-5908. The values of effective atomic number, CT number and relative electron density were also close to the value of water. The value of mass attenuation coefficients of the particleboards showed good agreement with water (XCOM) at low and high energy photon indicated by the χ2 values.

Seismic b-values and its correlation with seismic moment and Bouguer gravity anomaly over Indo-Burma ranges of northeast India: Tectonic implications

NASA Astrophysics Data System (ADS)

Bora, Dipok K.; Borah, Kajaljyoti; Mahanta, Rinku; Borgohain, Jayanta Madhab

2018-03-01

b-value is one of the most significant seismic parameters for describing the seismicity of a given region at a definite time window. In this study, high-resolution map of the Gutenberg-Richter b-value, seismic moment-release, Bouguer gravity anomaly and fault-plane solutions containing faulting styles are analyzed in the Indo-Burma ranges of northeast India using the unified and homogeneous part of the seismicity record in the region (January 1964-December 2016). The study region is subdivided into few square grids of geographical window size 1° × 1° and b-values are calculated in each square grid. Our goal is to explore the spatial correlations and anomalous patterns between the b-value and parameters like seismic moment release, Bouguer gravity anomaly and faulting styles that can help us to better understand the seismotectonics and the state of present-day crustal stress within the Indo-Burma region. Most of the areas show an inverse correlation between b-value and seismic moment release as well as convergence rates. While estimating the b-value as a function of depth, a sudden increase of b-value at a depth of 50-60 km was found out and the receiver function modeling confirms that this depth corresponds to the crust-mantle transition beneath the study region. The region is also associated with negative Bouguer gravity anomalies and an inverse relation is found between Gravity anomaly and b-value. Comparing b-values with different faulting styles, reveal that the areas containing low b-values show thrust mechanism, while the areas associated with intermediate b-values show strike-slip mechanism. Those areas, where the events show thrust mechanism but containing a strike-slip component has the highest b-value.

Two optimal working regimes of the ”long” Iguasu gas centrifuge

NASA Astrophysics Data System (ADS)

Borman, V. D.; Bogovalov, S. V.; Borisevich, V. D.; Tronin, I. V.; Tronin, V. N.

2016-09-01

We argue on the basis of the results of optimization calculations that the dependence of the optimal separative power of the Iguasu gas centrifuge with 2 m rotor has two local maxima,corresponding pressures of p max1 = 35 mmHg and p max2 = 350 mmHg. The optimal separative power values in these maxima differ by the value of 0.6%. Low pressure maximum is caused by the thermal drive, whereas high pressure maximum is caused by both thermal and mechanical drives. High pressure maximum is located on wide ’’plateau” from p 1 = 200 mmHg to p 2 = 500 mmHg, where the optimal separative power changes in the range of 0.7%. In this way, Iguasu gas centrifuge has two optimal working regimes with different sets of working parameters and close slightly different values of the separative power. Calculations show that high pressure regime is less sensitive to the parameters change than low pressure one.

Restriction periods for carers, comforters and members of the public in the treatment of hyperthyroidism.

PubMed

Mínguez, Pablo; Genolla, José; Celeiro, José; Fombellida, José Cruz

2013-01-01

People treated for hyperthyroidism are normally outpatients who pose a potential radiological risk to some members of the public. In this study, measurements of the uptake in 30 patients were used to estimate the values of the activity of ¹³¹I in the whole body of patients, AWB, by using a model of two compartments. Restriction periods to be followed by patients for different values of the administered activity of ¹³¹I were calculated. To perform calculations, the following were used: the curve obtained for AWB; the value of the dose rate at one metre from patients after the administration of the treatment; and the estimated time that carers, comforters and members of the public will spend at certain distances from patients. Results show that protection from radiation for carers, comforters and members of the public related to patients treated for hyperthyroidism can become a cumbersome matter as patients may have to follow very long restriction periods.

Transport Properties of the Nuclear Pasta Phase with Quantum Molecular Dynamics

NASA Astrophysics Data System (ADS)

Nandi, Rana; Schramm, Stefan

2018-01-01

We study the transport properties of nuclear pasta for a wide range of density, temperature, and proton fractions, relevant for different astrophysical scenarios adopting a quantum molecular dynamics model. In particular, we estimate the values of shear viscosity as well as electrical and thermal conductivities by calculating the static structure factor S(q) using simulation data. In the density and temperature range where the pasta phase appears, the static structure factor shows irregular behavior. The presence of a slab phase greatly enhances the peak in S(q). However, the effect of irregularities in S(q) on the transport coefficients is not very dramatic. The values of all three transport coefficients are found to have the same orders of magnitude as found in theoretical calculations for the inner crust matter of neutron stars without the pasta phase; therefore, the values are in contrast to earlier speculations that a pasta layer might be highly resistive, both thermally and electrically.

Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation

NASA Astrophysics Data System (ADS)

Luis, Josep M.; Martí, Josep; Duran, Miquel; Andrés, JoséL.

1997-04-01

Electronic and nuclear contributions to the static molecular electrical properties, along with the Stark tuning rate ( δνE ) and the infrared cross section changes ( δSE) have been calculated at the SCF level and at different correlated levels of theory, using a TZ2P basis set and finite field techniques. Nuclear contributions to these molecular properties have also been calculated using a recent analytical approach that allow both to check the accuracy of the finite field values, and to evaluate the importance of higher-order derivatives. The HF, CO, H 2O, H 2CO, and CH 4 molecules have been studied and the results compared to experimental date when available. The paper shows that nuclear relaxation and vibrational contributions must be included in order to obtain accurate values of the static electrical properties. Two different, combined approaches are proposed to predict experimental values of the electrical properties to an error smaller than 5%.

Energy gain calculations in Penning fusion systems using a bounce-averaged Fokker-Planck model

NASA Astrophysics Data System (ADS)

Chacón, L.; Miley, G. H.; Barnes, D. C.; Knoll, D. A.

2000-11-01

In spherical Penning fusion devices, a spherical cloud of electrons, confined in a Penning-like trap, creates the ion-confining electrostatic well. Fusion energy gains for these systems have been calculated in optimistic conditions (i.e., spherically uniform electrostatic well, no collisional ion-electron interactions, single ion species) using a bounce-averaged Fokker-Planck (BAFP) model. Results show that steady-state distributions in which the Maxwellian ion population is dominant correspond to lowest ion recirculation powers (and hence highest fusion energy gains). It is also shown that realistic parabolic-like wells result in better energy gains than square wells, particularly at large well depths (>100 kV). Operating regimes with fusion power to ion input power ratios (Q-value) >100 have been identified. The effect of electron losses on the Q-value has been addressed heuristically using a semianalytic model, indicating that large Q-values are still possible provided that electron particle losses are kept small and well depths are large.

Vacuum polarization effects on flat branes due to a global monopole

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

Bezerra de Mello, E.R.

2006-05-15

In this paper we analyze the vacuum polarization effects associated with a massless scalar field in the higher-dimensional spacetime. Specifically we calculate the renormalized vacuum expectation value of the square of the field, <{phi}{sup 2}(x)>{sub Ren}, induced by a global monopole in the 'braneworld' scenario. In this context the global monopole lives in a n=3-dimensional submanifold of the higher-dimensional (bulk) spacetime, and our universe is represented by a transverse flat (p-1)-dimensional brane. In order to develop this analysis we calculate the general Green function admitting that the scalar field propagates in the bulk. Also a general curvature coupling parameter betweenmore » the field and the geometry is assumed. We explicitly show that the vacuum polarization effects depend crucially on the values attributed to p. We also investigate the general structure of the renormalized vacuum expectation value of the energy-momentum tensor, {sub Ren}, for p=3.« less

Comparison of Vee-Type and Conventional Tail Surfaces in Combination with Fuselage and Wing in the Variable-Density Tunnel

NASA Technical Reports Server (NTRS)

Greenberg, Harry

1941-01-01

The pitching and the yawing moments of a vee-type and a conventional type of tail surface were measured. The tests were made in the presence of a fuselage and a wing-fuselage combination in such a way as to determine the moments contributed by the tail surfaces. The results showed that the vee-type tail tested, with a dihedral angle of 35.3 deg, was about 71 percent as effective in pitch as the conventional tail and had a yawing-moment to pitching-moment ratio of 0.3. The conventional tail, the panels of which were all congruent to those of the vee-type tail, had a yawing-moment to pitching-moment ratio of 0.48. These ratios are in fair agreement with values calculated by methods shown in this and previous reports. The values of the measured moments were reduced from 15 to 25 percent of the calculated value by fuselage interference.

The impact of smart metal artefact reduction algorithm for use in radiotherapy treatment planning.

PubMed

Guilfoile, Connor; Rampant, Peter; House, Michael

2017-06-01

The presence of metal artefacts in computed tomography (CT) create issues in radiation oncology. The loss of anatomical information and incorrect Hounsfield unit (HU) values produce inaccuracies in dose calculations, providing suboptimal patient treatment. Metal artefact reduction (MAR) algorithms were developed to combat these problems. This study provides a qualitative and quantitative analysis of the "Smart MAR" software (General Electric Healthcare, Chicago, IL, USA), determining its usefulness in a clinical setting. A detailed analysis was conducted using both patient and phantom data, noting any improvements in HU values and dosimetry with the GE-MAR enabled. This study indicates qualitative improvements in severity of the streak artefacts produced by metals, allowing for easier patient contouring. Furthermore, the GE-MAR managed to recover previously lost anatomical information. Additionally, phantom data showed an improvement in HU value with GE-MAR correction, producing more accurate point dose calculations in the treatment planning system. Overall, the GE-MAR is a useful tool and is suitable for clinical environments.

Molecular dynamic simulation of dicationic ionic liquids: effects of anions and alkyl chain length on liquid structure and diffusion.

PubMed

Yeganegi, Saeid; Soltanabadi, Azim; Farmanzadeh, Davood

2012-09-20

Structures and dynamics of nine geminal dicationic ionic liquids (DILs) Cn(mim)2X2, where n = 3, 6, and 9 and X = PF6(-), BF4(-), and Br(-), were studied by molecular dynamic simulations (J. Phys. Chem.B2004, 108, 2038-2047). A force field with a minor modification for C3(mim)2 × 2 was adopted for the simulations. Densities, detailed microscopic structures, mean-square displacements (MSD), and self-diffusivities for various ion pairs from MD simulations have been presented. The calculated densities for C9(mim)2X2 (X = Br(-) and BF4(-)) agreed well with the experimental values. The calculated RDFs show that anions are well organized around the imidazolium rings. The calculated RDFs indicate that, unlike the mono cationic ILs, the anions and cations in DILs distribute homogeneously. Enthalpies of vaporization were calculated and correlated with the structural features of DILs. The local structure of C9(mim)2X2 (X = Br, PF6) was examined by the spatial distribution function (SDF). The calculated SDFs show that similar trends were found by other groups for mono cationic ionic liquids (ILs). The highest probability densities are located around the imidazolium ring hydrogens. The calculated diffusion coefficients show that the ion diffusivities are 1 order of magnitude smaller than that of the mono cationic ionic liquids. The effects of alkyl chain length and anion type on the diffusion coefficient were also studied. The dynamics of the imidazolium rings and the alkyl chain in different time scales have also discussed. The calculated transference numbers show that the anions have the major role in carrying the electric current in a DIL.

Values for digestible indispensable amino acid scores (DIAAS) for some dairy and plant proteins may better describe protein quality than values calculated using the concept for protein digestibility-corrected amino acid scores (PDCAAS).

PubMed

Mathai, John K; Liu, Yanhong; Stein, Hans H

2017-02-01

An experiment was conducted to compare values for digestible indispensable amino acid scores (DIAAS) for four animal proteins and four plant proteins with values calculated as recommended for protein digestibility-corrected amino acid scores (PDCAAS), but determined in pigs instead of in rats. Values for standardised total tract digestibility (STTD) of crude protein (CP) and standardised ileal digestibility (SID) of amino acids (AA) were calculated for whey protein isolate (WPI), whey protein concentrate (WPC), milk protein concentrate (MPC), skimmed milk powder (SMP), pea protein concentrate (PPC), soya protein isolate (SPI), soya flour and whole-grain wheat. The PDCAAS-like values were calculated using the STTD of CP to estimate AA digestibility and values for DIAAS were calculated from values for SID of AA. Results indicated that values for SID of most indispensable AA in WPI, WPC and MPC were greater (P<0·05) than for SMP, PPC, SPI, soya flour and wheat. With the exception of arginine and tryptophan, the SID of all indispensable AA in SPI was greater (P<0·05) than in soya flour, and with the exception of threonine, the SID of all indispensable AA in wheat was less (P<0·05) than in all other ingredients. If the same scoring pattern for children between 6 and 36 months was used to calculate PDCAAS-like values and DIAAS, PDCAAS-like values were greater (P<0·05) than DIAAS values for SMP, PPC, SPI, soya flour and wheat indicating that PDCAAS-like values estimated in pigs may overestimate the quality of these proteins.

The effect of conductor permeability on electric current transducers

NASA Astrophysics Data System (ADS)

Mirzaei, M.; Ripka, P.; Chirtsov, A.; Kaspar, P.; Vyhnanek, J.

2018-04-01

In this paper, experimental works and theoretical analysis are presented to analyze the influence of the conductor permeability on the precision of yokeless current sensors. The results of finite-element method (FEM) fit well the measured field values around the conductor. Finally we evaluate the difference in magnetic fields distribution around non-magnetic and magnetic conductor. The calculated values show that the permeability of the ferromagnetic conductor significally affects the reading of the electric current sensors even at DC.

Reliability Analysis of the MSC System

NASA Astrophysics Data System (ADS)

Kim, Young-Soo; Lee, Do-Kyoung; Lee, Chang-Ho; Woo, Sun-Hee

2003-09-01

MSC (Multi-Spectral Camera) is the payload of KOMPSAT-2, which is being developed for earth imaging in optical and near-infrared region. The design of the MSC is completed and its reliability has been assessed from part level to the MSC system level. The reliability was analyzed in worst case and the analysis results showed that the value complies the required value of 0.9. In this paper, a calculation method of reliability for the MSC system is described, and assessment result is presented and discussed.

Annual and seasonal variations in the low-latitude topside ionosphere

NASA Astrophysics Data System (ADS)

Su, Y. Z.; Bailey, G. J.; Oyama, K.-I.

1998-08-01

Annual and seasonal variations in the low-latitude topside ionosphere are investigated using observations made by the Hinotori satellite and the Sheffield University Plasmasphere Ionosphere Model (SUPIM). The observed electron densities at 600 km altitude show a strong annual anomaly at all longitudes. The average electron densities of conjugate latitudes within the latitude range +/-25° are higher at the December solstice than at the June solstice by about 100 during daytime and 30 during night-time. Model calculations show that the annual variations in the neutral gas densities play important roles. The model values obtained from calculations with inputs for the neutral densities obtained from MSIS86 reproduce the general behaviour of the observed annual anomaly. However, the differences in the modelled electron densities at the two solstices are only about 30 of that seen in the observed values. The model calculations suggest that while the differences between the solstice values of neutral wind, resulting from the coupling of the neutral gas and plasma, may also make a significant contribution to the daytime annual anomaly, the E×B drift velocity may slightly weaken the annual anomaly during daytime and strengthen the anomaly during the post-sunset period. It is suggested that energy sources, other than those arising from the 6 difference in the solar EUV fluxes at the two solstices due to the change in the Sun-Earth distance, may contribute to the annual anomaly. Observations show strong seasonal variations at the solstices, with the electron density at 600 km altitude being higher in the summer hemisphere than in the winter hemisphere, contrary to the behaviour in NmF2. Model calculations confirm that the seasonal behaviour results from effects caused by transequatorial component of the neutral wind in the direction summer hemisphere to winter hemisphere. Acknowledgements. We thank all the members of the Exos-D project team, especially K. Tsuruda and H. Oya, for their extensive support. We are grateful to A. W. Yau for valuable discussion and useful comments on this work. Topical Editor K.-H. Glassmeier thanks J. L. Burch and B. Hultqvist for their help in evaluating this paper.--> Correspondence to: W. Miyake-->

Rare-gas impurities in alkali metals: Relation to optical absorption

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

Meltzer, D.E.; Pinski, F.J.; Stocks, G.M.

1988-04-15

An investigation of the nature of rare-gas impurity potentials in alkali metals is performed. Results of calculations based on simple models are presented, which suggest the possibility of resonance phenomena. These could lead to widely varying values for the exponents which describe the shape of the optical-absorption spectrum at threshold in the Mahan--Nozieres--de Dominicis theory. Detailed numerical calculations are then performed with the Korringa-Kohn-Rostoker coherent-potential-approximation method. The results of these highly realistic calculations show no evidence for the resonance phenomena, and lead to predictions for the shape of the spectra which are in contradiction to observations. Absorption and emission spectramore » are calculated for two of the systems studied, and their relation to experimental data is discussed.« less

31 CFR Appendix A to Part 359 - Redemption Value Calculations

Code of Federal Regulations, 2012 CFR

2012-07-01

... 31 Money and Finance:Treasury 2 2012-07-01 2012-07-01 false Redemption Value Calculations A... of a State, except for estate or inheritance taxes. (See 31 U.S.C. 3124.) 2. What is an example of a book-entry Series I savings bonds redemption value calculation? Assume a New Treasury Direct par...

31 CFR Appendix A to Part 359 - Redemption Value Calculations

Code of Federal Regulations, 2011 CFR

2011-07-01

... 31 Money and Finance:Treasury 2 2011-07-01 2011-07-01 false Redemption Value Calculations A... of a State, except for estate or inheritance taxes. (See 31 U.S.C. 3124.) 2. What is an example of a book-entry Series I savings bonds redemption value calculation? Assume a New Treasury Direct par...

31 CFR Appendix A to Part 359 - Redemption Value Calculations

Code of Federal Regulations, 2013 CFR

2013-07-01

... 31 Money and Finance:Treasury 2 2013-07-01 2013-07-01 false Redemption Value Calculations A... of a State, except for estate or inheritance taxes. (See 31 U.S.C. 3124.) 2. What is an example of a book-entry Series I savings bonds redemption value calculation? Assume a New Treasury Direct par...

31 CFR Appendix A to Part 359 - Redemption Value Calculations

Code of Federal Regulations, 2014 CFR

2014-07-01

... 31 Money and Finance: Treasury 2 2014-07-01 2014-07-01 false Redemption Value Calculations A... of a State, except for estate or inheritance taxes. (See 31 U.S.C. 3124.) 2. What is an example of a book-entry Series I savings bonds redemption value calculation? Assume a New Treasury Direct par...

Strengths and Weaknesses of a Planar Whole-Body Method of 153Sm Dosimetry for Patients with Metastatic Osteosarcoma and Comparison with Three-Dimensional Dosimetry

PubMed Central

Plyku, Donika; Loeb, David M.; Prideaux, Andrew R.; Baechler, Sébastien; Wahl, Richard L.; Sgouros, George

2015-01-01

Abstract Purpose: Dosimetric accuracy depends directly upon the accuracy of the activity measurements in tumors and organs. The authors present the methods and results of a retrospective tumor dosimetry analysis in 14 patients with a total of 28 tumors treated with high activities of 153Sm-ethylenediaminetetramethylenephosphonate (153Sm-EDTMP) for therapy of metastatic osteosarcoma using planar images and compare the results with three-dimensional dosimetry. Materials and Methods: Analysis of phantom data provided a complete set of parameters for dosimetric calculations, including buildup factor, attenuation coefficient, and camera dead-time compensation. The latter was obtained using a previously developed methodology that accounts for the relative motion of the camera and patient during whole-body (WB) imaging. Tumor activity values calculated from the anterior and posterior views of WB planar images of patients treated with 153Sm-EDTMP for pediatric osteosarcoma were compared with the geometric mean value. The mean activities were integrated over time and tumor-absorbed doses were calculated using the software package OLINDA/EXM. Results: The authors found that it was necessary to employ the dead-time correction algorithm to prevent measured tumor activity half-lives from often exceeding the physical decay half-life of 153Sm. Measured half-lives so long are unquestionably in error. Tumor-absorbed doses varied between 0.0022 and 0.27 cGy/MBq with an average of 0.065 cGy/MBq; however, a comparison with absorbed dose values derived from a three-dimensional analysis for the same tumors showed no correlation; moreover, the ratio of three-dimensional absorbed dose value to planar absorbed dose value was 2.19. From the anterior and posterior activity comparisons, the order of clinical uncertainty for activity and dose calculations from WB planar images, with the present methodology, is hypothesized to be about 70%. Conclusion: The dosimetric results from clinical patient data indicate that absolute planar dosimetry is unreliable and dosimetry using three-dimensional imaging is preferable, particularly for tumors, except perhaps for the most sophisticated planar methods. The relative activity and patient kinetics derived from planar imaging show a greater level of reliability than the dosimetry. PMID:26560193

Age differences in personal values: Universal or cultural specific?

PubMed

Fung, Helene H; Ho, Yuan Wan; Zhang, Rui; Zhang, Xin; Noels, Kimberly A; Tam, Kim-Pong

2016-05-01

Prior studies on value development across adulthood have generally shown that as people age, they espouse communal values more strongly and agentic values less strongly. Two studies investigated whether these age differences in personal values might differ according to cultural values. Study 1 examined whether these age differences in personal values, and their associations with subjective well-being, showed the same pattern across countries that differed in individualism-collectivism. Study 2 compared age differences in personal values in the Canadian culture that emphasized agentic values more and the Chinese culture that emphasized communal values more. Personal and cultural values of each individual were directly measured, and their congruence were calculated and compared across age and cultures. Findings revealed that across cultures, older people had lower endorsement of agentic personal values and higher endorsement of communal personal values than did younger people. These age differences, and their associations with subjective well-being, were generally not influenced by cultural values. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Experimental and analytical investigation of fan flow interaction with downstream struts

NASA Technical Reports Server (NTRS)

Olsen, T. L.; Ng, W. F.; Obrien, W. F., Jr.

1985-01-01

An investigation which was designed to provide insight into the fundamental aspects of fan rotor-downstream strut interaction was undertaken. High response, miniature pressure transducers were embedded in the rotor blades of an experimental fan rig. Five downstream struts were placed at several downstream locations in the discharge flow annulus of the single-stage machine. Significant interaction of the rotor blade surface pressures with the flow disturbance produced by the downstream struts was measured. Several numerical procedures for calculating the quasi-steady rotor response due to downstream flow obstructions were developed. A preliminary comparison of experimental and calculated fluctuating blade pressures on the rotor blades shows general agreement between the experimental and calculated values.

Bond strength and interface energy between Pd membranes and TiAl supports

NASA Astrophysics Data System (ADS)

Gong, H. R.; He, Y. H.; Huang, B. Y.

2008-09-01

Intermetallic TiAl alloy is proposed as a promising support for Pd membranes. First principles calculations reveal that coherent Pd/TiAl interfaces possess high values of bond strengths. Calculations also show that Ti-terminated (100) Pd/(100) TiAl and (110) Pd/(110) TiAl interfaces are energetically favorable with negative interface energies of about -3.1 J/m2, and that the bond strengths of Pd-Ti are bigger than those of Pd-Al. In addition, densities of states calculations suggest that a stronger chemical bonding is formed in the Pd/TiAl interface than corresponding Pd or TiAl bulks, which agrees well with similar experimental observations in literature.

DFT calculation of pKa’s for dimethoxypyrimidinylsalicylic based herbicides

NASA Astrophysics Data System (ADS)

Delgado, Eduardo J.

2009-03-01

Dimethoxypyrimidinylsalicylic derived compounds show potent herbicidal activity as a result of the inhibition of acetohydroxyacid synthase, the first common enzyme in the biosynthetic pathway of the branched-chain aminoacids (valine, leucine and isoleucine) in plants, bacteria and fungi. Despite its practical importance, this family of compounds have been poorly characterized from a physico-chemical point of view. Thus for instance, their pK a's have not been reported earlier neither experimentally nor theoretically. In this study, the acid-dissociation constants of 39 dimethoxypyrimidinylsalicylic derived herbicides are calculated by DFT methods at B3LYP/6-31G(d,p) level of theory. The calculated values are validated by two checking tests based on the Hammett equation.

Comparison of remote sensing algorithms for retrieval of suspended particulate matter concentration from reflectance in coastal waters

NASA Astrophysics Data System (ADS)

Freeman, Lauren A.; Ackleson, Steven G.; Rhea, William Joseph

2017-10-01

Suspended particulate matter (SPM) is a key environmental indicator for rivers, estuaries, and coastal waters, which can be calculated from remote sensing reflectance obtained by an airborne or satellite imager. Here, algorithms from prior studies are applied to a dataset of in-situ at surface hyperspectral remote sensing reflectance, collected in three geographic regions representing different water types. These data show the optically inherent exponential nature of the relationship between reflectance and sediment concentration. However, linear models are also shown to provide a reasonable estimate of sediment concentration when utilized with care in similar conditions to those under which the algorithms were developed, particularly at lower SPM values (0 to 20 mg/L). Fifteen published SPM algorithms are tested, returning strong correlations of R2>0.7, and in most cases, R2>0.8. Very low SPM values show weaker correlation with algorithm calculated SPM that is not wavelength dependent. None of the tested algorithms performs well for high SPM values (>30 mg/L), with most algorithms underestimating SPM. A shift toward a smaller number of simple exponential or linear models relating satellite remote sensing reflectance to suspended sediment concentration with regional consideration will greatly aid larger spatiotemporal studies of suspended sediment trends.

Investigation into the semimagic nature of the tin isotopes through electromagnetic moments

DOE PAGES

Allmond, J. M.; Stuchbery, A. E.; Galindo-Uribarri, A.; ...

2015-10-19

A complete set of electromagnetic moments, B(E2;0 + 1 2 + 1), Q(2 + 1), and g(2 + 1), have been measured from Coulomb excitation of semi-magic 112,114,116,118,120,122,124Sn (Z = 50) on natural carbon and titanium targets. The magnitude of the B(E2) values, measured to a precision of ~4%, disagree with a recent lifetime study [Phys. Lett. B 695, 110 (2011)] that employed the Doppler- shift attenuation method. The B(E2) values show an overall enhancement compared with recent theoretical calculations and a clear asymmetry about midshell, contrary to naive expectations. A new static electric quadrupole moment, Q(2 + 1), hasmore » been measured for 114Sn. The static quadrupole moments are generally consistent with zero but reveal an enhancement near midshell; this had not been previously observed. The magnetic dipole moments are consistent with previous measurements and show a near monotonic decrease in value with neutron number. The current theory calculations fail to reproduce the electromagnetic moments of the tin isotopes. The role of 2p-2h and 4p-4h intruders, which are lowest in energy at mid shell and outside of current model spaces, needs to be investigated in the future.« less

The modelling influence of water content to mechanical parameter of soil in analysis of slope stability

NASA Astrophysics Data System (ADS)

Gusman, M.; Nazki, A.; Putra, R. R.

2018-04-01

One of the parameters in slope stability analysis is the shear strength of the soil. Changes in soil shear strength characteristics lead to a decrease in safety factors on the slopes. This study aims to see the effect of increased moisture content on soil mechanical parameters. The case study study was conducted on the slopes of Sitinjau Lauik Kota Padang. The research method was done by laboratory analysis and simple liniear regression analysis and multiple. Based on the test soil results show that the increase in soil water content causes a decrease in cohesion values and internal shear angle. The relationship of moisture content to cohesion is described in equation Y = 55.713-0,6X with R2 = 0.842. While the relationship of water content to shear angle in soil is described in the equation Y = 38.878-0.258X with R2 = 0.915. From several simulations of soil water level improvement, calculation of safety factor (SF) of slope. The calculation results show that the increase of groundwater content is very significant affect the safety factor (SF) slope. SF slope values are in safe condition when moisture content is 50% and when it reaches maximum water content 73.74% slope safety factor value potentially for landslide.

Histogram Analysis of Diffusion Tensor Imaging Parameters in Pediatric Cerebellar Tumors.

PubMed

Wagner, Matthias W; Narayan, Anand K; Bosemani, Thangamadhan; Huisman, Thierry A G M; Poretti, Andrea

2016-05-01

Apparent diffusion coefficient (ADC) values have been shown to assist in differentiating cerebellar pilocytic astrocytomas and medulloblastomas. Previous studies have applied only ADC measurements and calculated the mean/median values. Here we investigated the value of diffusion tensor imaging (DTI) histogram characteristics of the entire tumor for differentiation of cerebellar pilocytic astrocytomas and medulloblastomas. Presurgical DTI data were analyzed with a region of interest (ROI) approach to include the entire tumor. For each tumor, histogram-derived metrics including the 25th percentile, 75th percentile, and skewness were calculated for fractional anisotropy (FA) and mean (MD), axial (AD), and radial (RD) diffusivity. The histogram metrics were used as primary predictors of interest in a logistic regression model. Statistical significance levels were set at p < .01. The study population included 17 children with pilocytic astrocytoma and 16 with medulloblastoma (mean age, 9.21 ± 5.18 years and 7.66 ± 4.97 years, respectively). Compared to children with medulloblastoma, children with pilocytic astrocytoma showed higher MD (P = .003 and P = .008), AD (P = .004 and P = .007), and RD (P = .003 and P = .009) values for the 25th and 75th percentile. In addition, histogram skewness showed statistically significant differences for MD between low- and high-grade tumors (P = .008). The 25th percentile for MD yields the best results for the presurgical differentiation between pediatric cerebellar pilocytic astrocytomas and medulloblastomas. The analysis of other DTI metrics does not provide additional diagnostic value. Our study confirms the diagnostic value of the quantitative histogram analysis of DTI data in pediatric neuro-oncology. Copyright © 2015 by the American Society of Neuroimaging.

Verification of a three-dimensional viscous flow analysis for a single stage compressor

NASA Astrophysics Data System (ADS)

Matsuoka, Akinori; Hashimoto, Keisuke; Nozaki, Osamu; Kikuchi, Kazuo; Fukuda, Masahiro; Tamura, Atsuhiro

1992-12-01

A transonic flowfield around rotor blades of a highly loaded single stage axial compressor was numerically analyzed by a three dimensional compressible Navier-Stokes equation code using Chakravarthy and Osher type total variation diminishing (TVD) scheme. A stage analysis which calculates both flowfields around inlet guide vane (IGV) and rotor blades simultaneously was carried out. Comparing with design values and experimental data, computed results show slight difference quantitatively. But the numerical calculation simulates well the pressure rise characteristics of the compressor and its flow pattern including strong shock surface.

D0 Silicon Upgrade: Lower Cleanroom Roof Quick Load Analysis

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

Rucinski, Russ; /Fermilab

1995-11-17

This engineering note documents calculations done to determine the margin of safety for the lower clean room roof. The analysis was done to give me a feeling of what the loads, stresses and capacity of the roof is prior to installation and installation work to be done for the helium refrigerator upgrade. The result of this quick look showed that the calculated loads produce stress values and loads at about half the allowables. Based on this result, I do not think that special precautions above personal judgement are required for the installation work.

High-Precision Mass Measurement of Cu 56 and the Redirection of the r p -Process Flow

NASA Astrophysics Data System (ADS)

Valverde, A. A.; Brodeur, M.; Bollen, G.; Eibach, M.; Gulyuz, K.; Hamaker, A.; Izzo, C.; Ong, W.-J.; Puentes, D.; Redshaw, M.; Ringle, R.; Sandler, R.; Schwarz, S.; Sumithrarachchi, C. S.; Surbrook, J.; Villari, A. C. C.; Yandow, I. T.

2018-01-01

We report the mass measurement of Cu 56 , using the LEBIT 9.4 T Penning trap mass spectrometer at the National Superconducting Cyclotron Laboratory at Michigan State University. The mass of Cu 56 is critical for constraining the reaction rates of the Ni 55 (p ,γ ) Cu 56 (p ,γ ) Zn 57 (β+) Cu 57 bypass around the Ni 56 waiting point. Previous recommended mass excess values have disagreed by several hundred keV. Our new value, ME =-38 626.7 (7.1 ) keV , is a factor of 30 more precise than the extrapolated value suggested in the 2012 atomic mass evaluation [Chin. Phys. C 36, 1603 (2012), 10.1088/1674-1137/36/12/003], and more than a factor of 12 more precise than values calculated using local mass extrapolations, while agreeing with the newest 2016 atomic mass evaluation value [Chin. Phys. C 41, 030003 (2017), 10.1088/1674-1137/41/3/030003]. The new experimental average, using our new mass and the value from AME2016, is used to calculate the astrophysical Ni 55 (p ,γ ) and Cu 56 (p ,γ ) forward and reverse rates and perform reaction network calculations of the r p process. These show that the r p -process flow redirects around the Ni 56 waiting point through the Ni 55 (p ,γ ) route, allowing it to proceed to higher masses more quickly and resulting in a reduction in ashes around this waiting point and an enhancement to higher-mass ashes.

Improvement of patient return electrodes in electrosurgery by experimental investigations and numerical field calculations.

PubMed

Golombeck, M A; Dössel, O; Raiser, J

2003-09-01

Numerical field calculations and experimental investigations were performed to examine the heating of the surface of human skin during the application of a new electrode design for the patient return electrode. The new electrode is characterised by an equipotential ring around the central electrode pads. A multi-layer thigh model was used, to which the patient return electrode and the active electrode were connected. The simulation geometry and the dielectric tissue parameters were set according to the frequency of the current. The temperature rise at the skin surface due to the flow of current was evaluated using a two-step numerical solving procedure. The results were compared with experimental thermographical measurements that yielded a mean value of maximum temperature increase of 3.4 degrees C and a maximum of 4.5 degrees C in one test case. The calculated heating patterns agreed closely with the experimental results. However, the calculated mean value in ten different numerical models of the maximum temperature increase of 12.5 K (using a thermodynamic solver) exceeded the experimental value owing to neglect of heat transport by blood flow and also because of the injection of a higher test current, as in the clinical tests. The implementation of a simple worst-case formula that could significantly simplify the numerical process led to a substantial overestimation of the mean value of the maximum skin temperature of 22.4 K and showed only restricted applicability. The application of numerical methods confirmed the experimental assertions and led to a general understanding of the observed heating effects and hotspots. Furthermore, it was possible to demonstrate the beneficial effects of the new electrode design with an equipotential ring. These include a balanced heating pattern and the absence of hotspots.

The ratio of B-field and dB/dt time constants from time-domain electromagnetic data: a new tool for estimating size and conductivity of mineral deposits

NASA Astrophysics Data System (ADS)

Guo, Kun; Mungall, James E.; Smith, Richard S.

2013-09-01

A discrete conductive sphere model in which current paths are constrained to a single planar orientation (the `dipping sphere') is used to calculate the secondary response from Geotech Ltd's VTEM airborne time domain electromagnetic (EM) system. In addition to calculating the time constants of the B-field and dB/dt responses, we focus on the time-constant ratio at a late time interval and compare numerical results with several field examples. For very strong conductors with conductivity above a critical value, both the B-field and dB/dt responses show decreasing values as the conductivity increases. Therefore response does not uniquely define conductivity. However, calculation of time constants for the decay removes the ambiguity and allows discrimination of high and low conductivity targets. A further benefit is gained by comparing the time constants of the B-field and dB/dt decays, which co-vary systematically over a wide range of target conductance. An advantage of calculating time constant ratios is that the ratios are insensitive to the dip and the depth of the targets and are stable across the conductor. Therefore we propose to use their ratio rτ=τB/τdB/dt as a tool to estimate the size and conductivity of mineral deposits. Using the VTEM base frequency, the magnitude of rτ reaches a limiting value of 1.32 for the most highly conductive targets. Interpretations become more complicated in the presence of conductive overburden, which appears to cause the limiting value of rτ to increase to 2 or more.

Thermoelectric power factor of La0.9M0.1FeO3 (M = Ca and Ba) system: Structural, band gap and electrical transport evaluations

NASA Astrophysics Data System (ADS)

Karthikeyan, N.; Kumar, R. Ramesh; Jaiganesh, G.; Sivakumar, K.

2018-01-01

The search for thermoelectric materials has been incredibly increased due to the increase in global energy demand. Hence the present work focus on preparation and characterization of thermal transport phenomena of pure and Ba/Ca substituted perovskite LaFeO3 orthoferrite system. The conventional solid state reaction technique is utilized for the preparation of LaFeO3 and La0.9M0.1FeO3 (M = Ca and Ba) compounds. Crystal structure analyses of the prepared samples are analyses using Rietveld refinement process which confirms the orthoferrite crystal structure of all the prepared compounds with induced distortion in position of atoms by the incorporation of substituent atoms. The electronic structure calculations are performed by VASP. As the LaFeO3 compound is a strongly energy correlated system, the Density Functional Theory (DFT) calculations are performed by DFT + U (Hubbard function) method. The computed band gap values are compared with the energy gap values calculated from UV-Vis spectral analysis. Electrical conductivity measurement and Arrhenius behavior for the temperature range of room temperature to 650 K are analyzed and the drift increase in conductivity with respect to temperature is due to the thermally activated mobility of charge carriers. Temperature dependent thermopower analysis is also examined using homemade seebeck coefficient measurement system. The calculation of thermoelectric power factor reveals that the Ba substituted LaFeO3 compound show highest power factor value of 3.73 μW/K2 cm at higher temperature and the superior power factor values observed in the Ba substituted compound determine the material's capability in power generating devices based on thermoelectric effect.

Allan Variance Calculation for Nonuniformly Spaced Input Data

DTIC Science & Technology

2015-01-01

τ (tau). First, the set of gyro values is partitioned into bins of duration τ. For example, if the sampling duration τ is 2 sec and there are 4,000...Variance Calculation For each value of τ, the conventional AV calculation partitions the gyro data sets into bins with approximately τ / Δt...value of Δt. Therefore, a new way must be found to partition the gyro data sets into bins. The basic concept behind the modified AV calculation is

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

DOE PAGES

Cheng, Lan; Gauss, Jürgen; Ruscic, Branko; ...

2017-01-12

Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the 3dMLBE20 database ( J. Chem. Theory Comput. 2015, 11, 2036) are reported in this paper. Electron correlation and basis set effects are systematically studied. The agreement between theory and experiment is in general satisfactory. For a subset of 16 molecules, the standard deviation between computational and experimental values is 9 kJ/mol with the maximum deviation being 15 kJ/mol. The discrepancies between theory and experiment remain substantial (more than 20 kJ/mol) for VH, CrH, CoH, and FeH. To explore the source of themore » latter discrepancies, the analysis used to determine the experimental dissociation energies for VH and CrH is revisited. It is shown that, if improved values are used for the heterolytic C–H dissociation energies of di- and trimethylamine involved in the experimental determination, the experimental values for the dissociation energies of VH and CrH are increased by 18 kJ/mol, such that D 0(VH) = 223 ± 7 kJ/mol and D 0(CrH) = 204 ± 7 kJ/mol (or D e(VH) = 233 ± 7 kJ/mol and D e(CrH) = 214 ± 7 kJ/mol). Finally, the new experimental values agree quite well with the calculated values, showing the consistency of the computation and the measured reaction thresholds.« less

The change of radial power factor distribution due to RCCA insertion at the first cycle core of AP1000

NASA Astrophysics Data System (ADS)

Susilo, J.; Suparlina, L.; Deswandri; Sunaryo, G. R.

2018-02-01

The using of a computer program for the PWR type core neutronic design parameters analysis has been carried out in some previous studies. These studies included a computer code validation on the neutronic parameters data values resulted from measurements and benchmarking calculation. In this study, the AP1000 first cycle core radial power peaking factor validation and analysis were performed using CITATION module of the SRAC2006 computer code. The computer code has been also validated with a good result to the criticality values of VERA benchmark core. The AP1000 core power distribution calculation has been done in two-dimensional X-Y geometry through ¼ section modeling. The purpose of this research is to determine the accuracy of the SRAC2006 code, and also the safety performance of the AP1000 core first cycle operating. The core calculations were carried out with the several conditions, those are without Rod Cluster Control Assembly (RCCA), by insertion of a single RCCA (AO, M1, M2, MA, MB, MC, MD) and multiple insertion RCCA (MA + MB, MA + MB + MC, MA + MB + MC + MD, and MA + MB + MC + MD + M1). The maximum power factor of the fuel rods value in the fuel assembly assumedapproximately 1.406. The calculation results analysis showed that the 2-dimensional CITATION module of SRAC2006 code is accurate in AP1000 power distribution calculation without RCCA and with MA+MB RCCA insertion.The power peaking factor on the first operating cycle of the AP1000 core without RCCA, as well as with single and multiple RCCA are still below in the safety limit values (less then about 1.798). So in terms of thermal power generated by the fuel assembly, then it can be considered that the AP100 core at the first operating cycle is safe.

Assessment of radiant temperature in a closed incubator.

PubMed

Décima, Pauline; Stéphan-Blanchard, Erwan; Pelletier, Amandine; Ghyselen, Laurent; Delanaud, Stéphane; Dégrugilliers, Loïc; Telliez, Frédéric; Bach, Véronique; Libert, Jean-Pierre

2012-08-01

In closed incubators, radiative heat loss (R) which is assessed from the mean radiant temperature (Tr) accounts for 40-60% of the neonate's total heat loss. In the absence of a benchmark method to calculate Tr--often considered to be the same as the air incubator temperature-errors could have a considerable impact on the thermal management of neonates. We compared Tr using two conventional methods (measurement with a black-globe thermometer and a radiative "view factor" approach) and two methods based on nude thermal manikins (a simple, schematic design from Wheldon and a multisegment, anthropometric device developed in our laboratory). By taking the Tr estimations for each method, we calculated metabolic heat production values by partitional calorimetry and then compared them with the values calculated from V(O2) and V(CO2) measured in 13 preterm neonates. Comparisons between the calculated and measured metabolic heat production values showed that the two conventional methods and Wheldon's manikin underestimated R, whereas when using the anthropomorphic thermal manikin, the simulated versus clinical difference was not statistically significant. In conclusion, there is a need for a safety standard for measuring TR in a closed incubator. This standard should also make available estimating equations for all avenues of the neonate's heat exchange considering the metabolic heat production and the modifying influence of the thermal insulation provided by the diaper and by the mattress. Although thermal manikins appear to be particularly appropriate for measuring Tr, the current lack of standardized procedures limits their widespread use.

Cellular dosimetry calculations for Strontium-90 using Monte Carlo code PENELOPE.

PubMed

Hocine, Nora; Farlay, Delphine; Boivin, Georges; Franck, Didier; Agarande, Michelle

2014-11-01

To improve risk assessments associated with chronic exposure to Strontium-90 (Sr-90), for both the environment and human health, it is necessary to know the energy distribution in specific cells or tissue. Monte Carlo (MC) simulation codes are extremely useful tools for calculating deposition energy. The present work was focused on the validation of the MC code PENetration and Energy LOss of Positrons and Electrons (PENELOPE) and the assessment of dose distribution to bone marrow cells from punctual Sr-90 source localized within the cortical bone part. S-values (absorbed dose per unit cumulated activity) calculations using Monte Carlo simulations were performed by using PENELOPE and Monte Carlo N-Particle eXtended (MCNPX). Cytoplasm, nucleus, cell surface, mouse femur bone and Sr-90 radiation source were simulated. Cells are assumed to be spherical with the radii of the cell and cell nucleus ranging from 2-10 μm. The Sr-90 source is assumed to be uniformly distributed in cell nucleus, cytoplasm and cell surface. The comparison of S-values calculated with PENELOPE to MCNPX results and the Medical Internal Radiation Dose (MIRD) values agreed very well since the relative deviations were less than 4.5%. The dose distribution to mouse bone marrow cells showed that the cells localized near the cortical part received the maximum dose. The MC code PENELOPE may prove useful for cellular dosimetry involving radiation transport through materials other than water, or for complex distributions of radionuclides and geometries.

Vegetation spatial variability and its effect on vegetation indices

NASA Technical Reports Server (NTRS)

Ormsby, J. P.; Choudhury, B. J.; Owe, M.

1987-01-01

Landsat MSS data were used to simulate low resolution satellite data, such as NOAA AVHRR, to quantify the fractional vegetation cover within a pixel and relate the fractional cover to the normalized difference vegetation index (NDVI) and the simple ratio (SR). The MSS data were converted to radiances from which the NDVI and SR values for the simulated pixels were determined. Each simulated pixel was divided into clusters using an unsupervised classification program. Spatial and spectral analysis provided a means of combining clusters representing similar surface characteristics into vegetated and non-vegetated areas. Analysis showed an average error of 12.7 per cent in determining these areas. NDVI values less than 0.3 represented fractional vegetated areas of 5 per cent or less, while a value of 0.7 or higher represented fractional vegetated areas greater than 80 per cent. Regression analysis showed a strong linear relation between fractional vegetation area and the NDVI and SR values; correlation values were 0.89 and 0.95 respectively. The range of NDVI values calculated from the MSS data agrees well with field studies.

Polarizability calculations on water, hydrogen, oxygen, and carbon dioxide

NASA Technical Reports Server (NTRS)

Nir, S.; Adams, S.; Rein, R.

1973-01-01

A semiclassical model of damped oscillators is used as a basis for the calculation of the dispersion of the refractive index, polarizability, and dielectric permeability in water, hydrogen, and oxygen in liquid and gaseous states, and in gaseous carbon dioxide. The absorption coefficient and the imaginary part of the refractive index are also calculated at corresponding wavelengths. A good agreement is obtained between the observed and calculated values of refractive indices, and between those of absorption coefficients in the region of absorption bands. The calculated values of oscillator strengths and damping factors are also discussed. The value of the polarizability of liquid water was about 2.8 times that of previous calculations.

31 CFR 359.55 - How are redemption values calculated for book-entry Series I savings bonds?

Code of Federal Regulations, 2013 CFR

2013-07-01

... 31 Money and Finance:Treasury 2 2013-07-01 2013-07-01 false How are redemption values calculated... prorated to the book-entry par investment amount for the corresponding issue and redemption dates... to $25.04; calculated value of $25.045 rounds to $25.05. [Book-entry par investment ÷ 100] × [CRV...

31 CFR 359.55 - How are redemption values calculated for book-entry Series I savings bonds?

Code of Federal Regulations, 2012 CFR

2012-07-01

... 31 Money and Finance:Treasury 2 2012-07-01 2012-07-01 false How are redemption values calculated... prorated to the book-entry par investment amount for the corresponding issue and redemption dates... to $25.04; calculated value of $25.045 rounds to $25.05. [Book-entry par investment ÷ 100] × [CRV...

31 CFR 359.55 - How are redemption values calculated for book-entry Series I savings bonds?

Code of Federal Regulations, 2014 CFR

2014-07-01

... 31 Money and Finance: Treasury 2 2014-07-01 2014-07-01 false How are redemption values calculated... prorated to the book-entry par investment amount for the corresponding issue and redemption dates... to $25.04; calculated value of $25.045 rounds to $25.05. [Book-entry par investment ÷ 100] × [CRV...

40 CFR 600.208-08 - Calculation of FTP-based and HFET-based fuel economy values for a model type.

Code of Federal Regulations, 2011 CFR

2011-07-01

... may use fuel economy data from tests conducted on these vehicle configuration(s) at high altitude to...) Calculate the city, highway, and combined fuel economy values from the tests performed using gasoline or diesel test fuel. (ii) Calculate the city, highway, and combined fuel economy values from the tests...

40 CFR 600.208-08 - Calculation of FTP-based and HFET-based fuel economy values for a model type.

Code of Federal Regulations, 2013 CFR

2013-07-01

... tests conducted on these vehicle configuration(s) at high altitude to calculate the fuel economy for the... combined fuel economy values from the tests performed using gasoline or diesel test fuel. (ii) Calculate the city, highway, and combined fuel economy values from the tests performed using alcohol or natural...

40 CFR 600.208-08 - Calculation of FTP-based and HFET-based fuel economy values for a model type.

Code of Federal Regulations, 2012 CFR

2012-07-01

... tests conducted on these vehicle configuration(s) at high altitude to calculate the fuel economy for the... combined fuel economy values from the tests performed using gasoline or diesel test fuel. (ii) Calculate the city, highway, and combined fuel economy values from the tests performed using alcohol or natural...

40 CFR 600.207-08 - Calculation and use of vehicle-specific 5-cycle-based fuel economy values for vehicle...

Code of Federal Regulations, 2011 CFR

2011-07-01

.... (i) Calculate the 5-cycle city and highway fuel economy values from the tests performed using gasoline or diesel test fuel. (ii)(A) Calculate the 5-cycle city and highway fuel economy values from the tests performed using alcohol or natural gas test fuel, if 5-cycle testing has been performed. Otherwise...

40 CFR 600.113-88 - Fuel economy calculations.

Code of Federal Regulations, 2011 CFR

2011-07-01

... grams/mile values for HC, CO and CO2 for both the city fuel economy test and the highway fuel economy...) Calculate the weighted grams/mile values for the city fuel economy test for HC, CO, and CO2 as specified in... paragraph (c) of this section. (2) Calculate the grams/mile values for the highway fuel economy test for HC...

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.

PubMed

Muthu, S; Elamurugu Porchelvi, E

2013-11-01

The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed. Copyright © 2013 Elsevier B.V. All rights reserved.

Percent area coverage through image analysis

NASA Astrophysics Data System (ADS)

Wong, Chung M.; Hong, Sung M.; Liu, De-Ling

2016-09-01

The notion of percent area coverage (PAC) has been used to characterize surface cleanliness levels in the spacecraft contamination control community. Due to the lack of detailed particle data, PAC has been conventionally calculated by multiplying the particle surface density in predetermined particle size bins by a set of coefficients per MIL-STD-1246C. In deriving the set of coefficients, the surface particle size distribution is assumed to follow a log-normal relation between particle density and particle size, while the cross-sectional area function is given as a combination of regular geometric shapes. For particles with irregular shapes, the cross-sectional area function cannot describe the true particle area and, therefore, may introduce error in the PAC calculation. Other errors may also be introduced by using the lognormal surface particle size distribution function that highly depends on the environmental cleanliness and cleaning process. In this paper, we present PAC measurements from silicon witness wafers that collected fallouts from a fabric material after vibration testing. PAC calculations were performed through analysis of microscope images and compare them to values derived through the MIL-STD-1246C method. Our results showed that the MIL-STD-1246C method does provide a reasonable upper bound to the PAC values determined through image analysis, in particular for PAC values below 0.1.

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO-LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-04-01

This study is a comparative analysis of FTIR and FT-Raman spectra of 2-amino-4-hydroxypyrimidine. The total energies of different conformations have been obtained from DFT (B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The barrier of planarity between the most stable and planar form is also predicted. The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for the molecule using the B3LYP density functional theory (DFT) method. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. Reliable vibrational assignments were made on the basis of total energy distribution (TED) along with scaled quantum mechanical (SQM) method. The stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecule have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Besides, molecular electrostatic potential (MEP), Mulliken's charges analysis, and several thermodynamic properties were performed by the DFT method.

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

Solomon, Jonathan M.; Shamblin, Jacob; Lang, Maik

Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho 2Zr 2O 7. In a recentmore » neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE 2Th 2O 7'' fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. Finally, the results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.« less

Aqueous Viscosity Is the Primary Source of Friction in Lipidic Pore Dynamics

PubMed Central

Ryham, Rolf; Berezovik, Irina; Cohen, Fredric S.

2011-01-01

A new theory, to our knowledge, is developed that describes the dynamics of a lipidic pore in a liposome. The equations of the theory capture the experimentally observed three-stage functional form of pore radius over time—stage 1, rapid pore enlargement; stage 2, slow pore shrinkage; and stage 3, rapid pore closure. They also show that lipid flow is kinetically limited by the values of both membrane and aqueous viscosity; therefore, pore evolution is affected by both viscosities. The theory predicts that for a giant liposome, tens of microns in radius, water viscosity dominates over the effects of membrane viscosity. The edge tension of a lipidic pore is calculated by using the theory to quantitatively account for pore kinetics in stage 3, rapid pore closing. This value of edge tension agrees with the value as standardly calculated from the stage of slow pore closure, stage 2. For small, submicron liposomes, membrane viscosity affects pore kinetics, but only if the viscosity of the aqueous solution is comparable to that of distilled water. A first-principle fluid-mechanics calculation of the friction due to aqueous viscosity is in excellent agreement with the friction obtained by applying the new theory to data of previously published experimental results. PMID:22208191

Effect of 2 Bleaching Agents with a Content of High Concentrated Hydrogen Peroxide on Stained 2 CAD/CAM Blocks and a Nanohybrid Composite Resin: An AFM Evaluation

PubMed Central

Cengiz, Esra

2017-01-01

The aim of this study was to evaluate color stability of 3 restorative materials, discoloration ability of different solutions, efficacy of 2 office bleaching agents, and surface roughness and topography. Sixty specimens for Clearfil Majesty Esthetic (CME), Lava Ultimate (LU), and Vita Enamic (VE) were prepared. They were immersed into 3 staining solutions for 2 weeks and then they were bleached. According to the measured L⁎, a⁎, and b⁎ parameters described by CIELAB system, color changes (ΔE00), translucency parameters (TP), whiteness index values (W⁎), and changes in closeness to pure white (ΔW⁎) were calculated. Then 3 specimens from each group were scanned with an atomic force microscope for surface analysis. After staining, CME groups and control groups of LU and VE showed clinically acceptable color changes (ΔE00 < 1,8). After bleaching, while a reverse effect on color was observed, VE showed the furthest color values to pure white. There was no statistically significant difference between whiteness index values of LU and CME. LU was the most translucent material during the study and TP values of materials showed minimal differences. Most of the VE groups and a control group of LU showed surface roughness (Ra) values higher than critical value for biofilm accumulation (0,2 μm). PMID:28804719

Estimating Evapotranspiration Of Orange Orchards Using Surface Renewal And Remote Sensing Techniques

NASA Astrophysics Data System (ADS)

Consoli, S.; Russo, A.; Snyder, R.

2006-08-01

Surface renewal (SR) analysis was utilized to calculate sensible heat flux density from high frequency temperature measurements above orange orchard canopies during 2005 in eastern Sicily (Italy). The H values were employed to estimate latent heat flux density (LE) using measured net radiation (Rn) and soil heat flux density (G) in the energy balance (EB) equation. Crop coefficients were determined by calculating the ratio Kc=ETa/ETo, with reference ETo derived from the daily Penman-Monteith equation. The estimated daily Kc values showed an average of about 0.75 for canopy covers having about 70% ground shading and 80% of PAR light interception. Remote sensing estimates of Kc and ET fluxes were compared with those measured by SR-EB. IKONOS satellite estimates of Kc and NDVI were linearly correlated for the orchard stands.

An approach for estimating the magnetization direction of magnetic anomalies

NASA Astrophysics Data System (ADS)

Li, Jinpeng; Zhang, Yingtang; Yin, Gang; Fan, Hongbo; Li, Zhining

2017-02-01

An approach for estimating the magnetization direction of magnetic anomalies in the presence of remanent magnetization through correlation between normalized source strength (NSS) and reduced-to-the-pole (RTP) is proposed. The observation region was divided into several calculation areas and the RTP field was transformed using different assumed values of the magnetization directions. Following this, the cross-correlation between NSS and RTP field was calculated, and it was found that the correct magnetization direction was that corresponding to the maximum cross-correlation value. The approach was tested on both simulated and real magnetic data. The results showed that the approach was effective in a variety of situations and considerably reduced the effect of remanent magnetization. Thus, the method using NSS and RTP is more effective compared to other methods such as using the total magnitude anomaly and RTP.

Navier-Stokes simulation of rotor-body flowfield in hover using overset grids

NASA Technical Reports Server (NTRS)

Srinivasan, G. R.; Ahmad, J. U.

1993-01-01

A free-wake Navier-Stokes numerical scheme and multiple Chimera overset grids have been utilized for calculating the quasi-steady hovering flowfield of a Boeing-360 rotor mounted on an axisymmetric whirl-tower. The entire geometry of this rotor-body configuration is gridded-up with eleven different overset grids. The composite grid has 1.3 million grid points for the entire flow domain. The numerical results, obtained using coarse grids and a rigid rotor assumption, show a thrust value that is within 5% of the experimental value at a flow condition of M(sub tip) = 0.63, Theta(sub c) = 8 deg, and Re = 2.5 x 10(exp 6). The numerical method thus demonstrates the feasibility of using a multi-block scheme for calculating the flowfields of complex configurations consisting of rotating and non-rotating components.

Implementation of equivalent domain integral method in the two-dimensional analysis of 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-intergrals for two-dimensional cracked elastic bodies is presented. The details of the method and its implementation are presented for isoparametric elements. The total and product integrals consist of the sum of an area of domain integral and line integrals on the crack faces. The line integrals vanish only when the crack faces are traction free and the loading is either pure mode 1 or pure mode 2 or a combination of both with only the square-root singular term in the stress field. 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 problems analyzed. The EDI method when applied to a problem of an interface crack in two different materials showed that the mode 1 and mode 2 components are domain dependent while the total integral is not. This behavior is caused by the presence of the oscillatory part of the singularity in bimaterial crack problems. The EDI method, thus, shows behavior similar to the virtual crack closure method for bimaterial problems.

Effect of Substituted Ca on the Thermoelectric and Optoelectronic Properties of NaRh2O4 Under Pressure

NASA Astrophysics Data System (ADS)

Rahnamaye Aliabad, H. A.; Hosseini, N.

2018-03-01

In this paper, we have used the first principle calculations for investigation of the structural, optoelectronic and thermoelectric properties of NaRh2O4 compound and substituted with Ca onto the Na sites under pressure. The results show that there are two direct band gaps for the NaRh2O4 compound and three indirect band gaps for the CaRh2O4 compound at the top of the Fermi level. The size of the band gaps increases almost linearly with the increase of the pressure up to 37 GPa. The calculated density of states for the CaRh2O4 compound show that the Ca-3 p state plays a key role for enhancement of the thermoelectric figure of merit ( ZT). We found that the static dielectric function value decreases along the x, y and z directions for the CaRh2O4 compound with the increase of the pressure while it is constant along the x and y directions for the NaRh2O4 compound. The birefringence properties with metallic nature are achieved from the optical spectra. The thermoelectric results show that the maximum peak of the ZT shifts towards the higher value of temperature for the NaRh2O4 compound. The Ca substitution onto the Na sites in the NaRh2O4 compound enhances the ZT value of 0.79 at 250 K.

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.

Validation of integrated water vapor from OMI satellite instrument against reference GPS data at the Iberian Peninsula.

PubMed

Vaquero-Martínez, Javier; Antón, Manuel; Ortiz de Galisteo, José Pablo; Cachorro, Victoria E; Wang, Huiqun; González Abad, Gonzalo; Román, Roberto; Costa, Maria João

2017-02-15

This paper shows the validation of integrated water vapor (IWV) measurements retrieved from the Ozone Monitoring Instrument (OMI), using as reference nine ground-based GPS stations in the Iberian Peninsula. The study period covers from 2007 to 2009. The influence of two factors, - solar zenith angle (SZA) and IWV -, on OMI-GPS differences was studied in detail, as well as the seasonal dependence. The pseudomedian of the relative differences is -1 ± 1% and the inter-quartile range (IQR) is 41%. Linear regressions calculated over each station show an acceptable agreement (R 2 up to 0.77). The OMI-GPS differences display a clear dependence on IWV values. Hence, OMI substantially overestimates the lower IWV data recorded by GPS (∼ 40%), while underestimates the higher IWV reference values (∼ 20%). In connection to this IWV dependence, the relative differences also show an evident SZA dependence when the whole range of IWV values are analyzed (OMI overestimates for high SZA values while underestimates for low values). Finally, the seasonal variation of the OMI-GPS differences is also associated with the strong IWV dependence found in this validation exercise. Copyright © 2016 Elsevier B.V. All rights reserved.

13C and (15)N chemical shift tensors in adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine.

PubMed

Stueber, Dirk; Grant, David M

2002-09-04

The (13)C and (15)N chemical shift tensor principal values for adenosine, guanosine dihydrate, 2'-deoxythymidine, and cytidine are measured on natural abundance samples. Additionally, the (13)C and (15)N chemical shielding tensor principal values in these four nucleosides are calculated utilizing various theoretical approaches. Embedded ion method (EIM) calculations improve significantly the precision with which the experimental principal values are reproduced over calculations on the corresponding isolated molecules with proton-optimized geometries. The (13)C and (15)N chemical shift tensor orientations are reliably assigned in the molecular frames of the nucleosides based upon chemical shielding tensor calculations employing the EIM. The differences between principal values obtained in EIM calculations and in calculations on isolated molecules with proton positions optimized inside a point charge array are used to estimate the contributions to chemical shielding arising from intermolecular interactions. Moreover, the (13)C and (15)N chemical shift tensor orientations and principal values correlate with the molecular structure and the crystallographic environment for the nucleosides and agree with data obtained previously for related compounds. The effects of variations in certain EIM parameters on the accuracy of the shielding tensor calculations are investigated.