Effects of Hydrolysis on Determining the Solubility Product of Potassium Bitartrate

ERIC Educational Resources Information Center

McNaught, Ian J.; Peckham, Gavin D.

2009-01-01

The method given in many publications for calculating the solubility product of potassium bitartrate is wrong in principle. A way of modifying the experimental approach and calculations to overcome the problem are presented.

Subsonic and Supersonic Flutter Analysis of a Highly Tapered Swept-Wing Planform, Including Effects of Density Variation and Finite Wing Thickness, and Comparison with Experiments

NASA Technical Reports Server (NTRS)

Yates, Carson, Jr.

1967-01-01

The flutter characteristics of several wings with an aspect-ratio of 4.0, a taper ratio of 0.2, and a quarter-chord sweepback of 45 deg. have been investigated analytically for Mach numbers up to 2.0. The calculations were based on the modified-strip-analysis method, the subsonic-kernel-function method, piston theory, and quasi-steady second-order theory. Results of t h e analysis and comparisons with experiment indicated that: (1) Flutter speeds were accurately predicted by the modified strip analysis, although accuracy at t h e highest Mach numbers required the use of nonlinear aerodynamic theory (which accounts for effects of wing thickness) for the calculation of the aerodynamic parameters. (2) An abrupt increase of flutter-speed coefficient with increasing Mach number, observed experimentally in the transonic range, was also indicated by the modified strip analysis. (3) In the low supersonic range for some densities, a discontinuous variation of flutter frequency with Mach number was indicated by the modified strip analysis. An abrupt change of frequency appeared experimentally in the transonic range. (4) Differences in flutter-speed-coefficient levels obtained from tests at low supersonic Mach numbers in two wind tunnels were also predicted by the modified strip analysis and were shown to be caused primarily by differences in mass ratio. (5) Flutter speeds calculated by the subsonic-kernel-function method were in good agreement with experiment and with the results of the modified strip analysis. (6) Flutter speed obtained from piston theory and from quasi-steady second-order theory were higher than experimental values by at least 38 percent.

A comparison of two multi-variable integrator windup protection schemes

NASA Technical Reports Server (NTRS)

Mattern, Duane

1993-01-01

Two methods are examined for limit and integrator wind-up protection for multi-input, multi-output linear controllers subject to actuator constraints. The methods begin with an existing linear controller that satisfies the specifications for the nominal, small perturbation, linear model of the plant. The controllers are formulated to include an additional contribution to the state derivative calculations. The first method to be examined is the multi-variable version of the single-input, single-output, high gain, Conventional Anti-Windup (CAW) scheme. Except for the actuator limits, the CAW scheme is linear. The second scheme to be examined, denoted the Modified Anti-Windup (MAW) scheme, uses a scalar to modify the magnitude of the controller output vector while maintaining the vector direction. The calculation of the scalar modifier is a nonlinear function of the controller outputs and the actuator limits. In both cases the constrained actuator is tracked. These two integrator windup protection methods are demonstrated on a turbofan engine control system with five measurements, four control variables, and four actuators. The closed-loop responses of the two schemes are compared and contrasted during limit operation. The issue of maintaining the direction of the controller output vector using the Modified Anti-Windup scheme is discussed and the advantages and disadvantages of both of the IWP methods are presented.

A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.

PubMed

Ouyang, Yongzhong; Ye, Fei; Liang, Yizeng

2009-08-07

To further extend the EEM approach to improve its accuracy, a new approach, in which the different connectivities and hybridized states are introduced to represent the different chemical environments, has been developed. The C, O and N atoms are distinguished between different hybridized states. Different states of hydrogen atoms are defined according to their different connectivities. Furthermore, the sp(2) carbons in the aromatic rings are also separated from the other sp(2) carbons. Geometries and NPA charges are calculated at the B3LYP/6-31G* level, and the effective electronegativity and hardness values could be calibrated with the help of a training set of 141 organic molecules using the Differential Evolution (DE) algorithm. The quality of the modified EEM charges is evaluated by comparison with the B3LYP/6-31G* charges calculated for a series of polypeptides, not contained in the training set. For further comparison, the atomic parameters of the original EEM without including chemical environments are recalibrated under the same conditions. It is found that the accuracy of the modified EEM method improves significantly as compared to that of the original EEM method.

Direct detection of metal-insulator phase transitions using the modified Backus-Gilbert method

NASA Astrophysics Data System (ADS)

Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas

2018-03-01

The detection of the (semi)metal-insulator phase transition can be extremely difficult if the local order parameter which characterizes the ordered phase is unknown. In some cases, it is even impossible to define a local order parameter: the most prominent example of such system is the spin liquid state. This state was proposed to exist in the Hubbard model on the hexagonal lattice in a region between the semimetal phase and the antiferromagnetic insulator phase. The existence of this phase has been the subject of a long debate. In order to detect these exotic phases we must use alternative methods to those used for more familiar examples of spontaneous symmetry breaking. We have modified the Backus-Gilbert method of analytic continuation which was previously used in the calculation of the pion quasiparticle mass in lattice QCD. The modification of the method consists of the introduction of the Tikhonov regularization scheme which was used to treat the ill-conditioned kernel. This modified Backus-Gilbert method is applied to the Euclidean propagators in momentum space calculated using the hybrid Monte Carlo algorithm. In this way, it is possible to reconstruct the full dispersion relation and to estimate the mass gap, which is a direct signal of the transition to the insulating state. We demonstrate the utility of this method in our calculations for the Hubbard model on the hexagonal lattice. We also apply the method to the metal-insulator phase transition in the Hubbard-Coulomb model on the square lattice.

Reflection full-waveform inversion using a modified phase misfit function

NASA Astrophysics Data System (ADS)

Cui, Chao; Huang, Jian-Ping; Li, Zhen-Chun; Liao, Wen-Yuan; Guan, Zhe

2017-09-01

Reflection full-waveform inversion (RFWI) updates the low- and highwavenumber components, and yields more accurate initial models compared with conventional full-waveform inversion (FWI). However, there is strong nonlinearity in conventional RFWI because of the lack of low-frequency data and the complexity of the amplitude. The separation of phase and amplitude information makes RFWI more linear. Traditional phase-calculation methods face severe phase wrapping. To solve this problem, we propose a modified phase-calculation method that uses the phase-envelope data to obtain the pseudo phase information. Then, we establish a pseudophase-information-based objective function for RFWI, with the corresponding source and gradient terms. Numerical tests verify that the proposed calculation method using the phase-envelope data guarantees the stability and accuracy of the phase information and the convergence of the objective function. The application on a portion of the Sigsbee2A model and comparison with inversion results of the improved RFWI and conventional FWI methods verify that the pseudophase-based RFWI produces a highly accurate and efficient velocity model. Moreover, the proposed method is robust to noise and high frequency.

Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method.

PubMed

Chen, Changjun

2016-03-31

The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.

Modified Spectral Fatigue Methods for S-N Curves With MIL-HDBK-5J Coefficients

NASA Technical Reports Server (NTRS)

Irvine, Tom; Larsen, Curtis

2016-01-01

The rainflow method is used for counting fatigue cycles from a stress response time history, where the fatigue cycles are stress-reversals. The rainflow method allows the application of Palmgren-Miner's rule in order to assess the fatigue life of a structure subject to complex loading. The fatigue damage may also be calculated from a stress response power spectral density (PSD) using the semi-empirical Dirlik, Single Moment, Zhao-Baker and other spectral methods. These methods effectively assume that the PSD has a corresponding time history which is stationary with a normal distribution. This paper shows how the probability density function for rainflow stress cycles can be extracted from each of the spectral methods. This extraction allows for the application of the MIL-HDBK-5J fatigue coefficients in the cumulative damage summation. A numerical example is given in this paper for the stress response of a beam undergoing random base excitation, where the excitation is applied separately by a time history and by its corresponding PSD. The fatigue calculation is performed in the time domain, as well as in the frequency domain via the modified spectral methods. The result comparison shows that the modified spectral methods give comparable results to the time domain rainflow counting method.

Numerical Study of Impingement Location of Liquid Jet Poured from a Tilting Ladle with Lip Spout

NASA Astrophysics Data System (ADS)

Castilla, R.; Gamez-Montero, P. J.; Raush, G.; Khamashta, M.; Codina, E.

2017-04-01

A new approach for simulating liquid poured from a tilting lip spout is presented, using neither a dynamic mesh nor the moving solid solution method. In this case only the tilting ladle is moving, so we propose to rotate the gravitational acceleration at an angular velocity prescribed by a geometrical and dynamical calculation to keep the poured flow rate constant. This angular velocity is applied to modify the orientation of the gravity vector in computational fluid dynamics (CFD) simulations using the OpenFOAM® toolbox. Also, fictitious forces are considered. The modified solver is used to calculate the impingement location for six spout geometries and compare the jet dispersion there. This method could offer an inexpensive tool to calculate optimal spout geometries to reduce sprue size in the metal casting industry.

Weather data for simplified energy calculation methods. Volume IV. United States: WYEC data

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

Olsen, A.R.; Moreno, S.; Deringer, J.

The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 23 cities using Weather Year for Energy Calculations (WYEC) source weather data. Considerable overlap is present in cities (21) covered by both the TRY and WYEC data. The weather data at each city hasmore » been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.« less

Accurate Energy Transaction Allocation using Path Integration and Interpolation

NASA Astrophysics Data System (ADS)

Bhide, Mandar Mohan

This thesis investigates many of the popular cost allocation methods which are based on actual usage of the transmission network. The Energy Transaction Allocation (ETA) method originally proposed by A.Fradi, S.Brigonne and B.Wollenberg which gives unique advantage of accurately allocating the transmission network usage is discussed subsequently. Modified calculation of ETA based on simple interpolation technique is then proposed. The proposed methodology not only increase the accuracy of calculation but also decreases number of calculations to less than half of the number of calculations required in original ETAs.

Performance Analysis of Combined Methods of Genetic Algorithm and K-Means Clustering in Determining the Value of Centroid

NASA Astrophysics Data System (ADS)

Adya Zizwan, Putra; Zarlis, Muhammad; Budhiarti Nababan, Erna

2017-12-01

The determination of Centroid on K-Means Algorithm directly affects the quality of the clustering results. Determination of centroid by using random numbers has many weaknesses. The GenClust algorithm that combines the use of Genetic Algorithms and K-Means uses a genetic algorithm to determine the centroid of each cluster. The use of the GenClust algorithm uses 50% chromosomes obtained through deterministic calculations and 50% is obtained from the generation of random numbers. This study will modify the use of the GenClust algorithm in which the chromosomes used are 100% obtained through deterministic calculations. The results of this study resulted in performance comparisons expressed in Mean Square Error influenced by centroid determination on K-Means method by using GenClust method, modified GenClust method and also classic K-Means.

MEAM interatomic force calculation subroutine for LAMMPS

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

Stukowski, A.

2010-10-25

Interatomic force and energy calculation subroutine tobe used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluates the total energy and atomic forces (energy gradient) according to cubic spine-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM).

A Modified Kirchhoff plate theory for Free Vibration analysis of functionally graded material plates using meshfree method

NASA Astrophysics Data System (ADS)

Nguyen Van Do, Vuong

2018-04-01

In this paper, a modified Kirchhoff theory is presented for free vibration analyses of functionally graded material (FGM) plate based on modified radial point interpolation method (RPIM). The shear deformation effects are taken account into modified theory to ignore the locking phenomenon of thin plates. Due to the proposed refined plate theory, the number of independent unknowns reduces one variable and exists with four degrees of freedom per node. The simulated free vibration results employed by the modified RPIM are compared with the other analytical solutions to verify the effectiveness and the accuracy of the developed mesh-free method. Detail parametric studies of the proposed method are then conducted including the effectiveness of thickness ratio, boundary condition and material inhomogeneity on the sample problems of square plates. Results illustrated that the modified mesh-free RPIM can effectively predict the numerical calculation as compared to the exact solutions. The obtained numerical results are indicated that the proposed method are stable and well accurate prediction to evaluate with other published analyses.

[Application of the life table method to the estimation of late complications of normal tissues after radiotherapy].

PubMed

Morita, K; Uchiyama, Y; Tominaga, S

1987-06-01

In order to evaluate the treatment results of radiotherapy it is important to estimate the degree of complications of the surrounding normal tissues as well as the frequency of tumor control. In this report, the cumulative incidence rate of the late radiation injuries of the normal tissues was calculated using the modified actuarial method (Cutler-Ederer's method) or Kaplan-Meier's method, which is usually applied to the calculation of the survival rate. By the use of this method of calculation, an accurate cumulative incidence rate over time can be easily obtained and applied to the statistical evaluation of the late radiation injuries.

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

Kang, Hyun-Ju; Chung, Chin-Wook, E-mail: joykang@hanyang.ac.kr; Choi, Hyeok

A modified central difference method (MCDM) is proposed to obtain the electron energy distribution functions (EEDFs) in single Langmuir probes. Numerical calculation of the EEDF with MCDM is simple and has less noise. This method provides the second derivatives at a given point as the weighted average of second order central difference derivatives calculated at different voltage intervals, weighting each by the square of the interval. In this paper, the EEDFs obtained from MCDM are compared to those calculated via the averaged central difference method. It is found that MCDM effectively suppresses the noises in the EEDF, while the samemore » number of points are used to calculate of the second derivative.« less

Mid and long-term optimize scheduling of cascade hydro-power stations based on modified GA-POA method

NASA Astrophysics Data System (ADS)

Li, Jiqing; Yang, Xiong

2018-06-01

In this paper, to explore the efficiency and rationality of the cascade combined generation, a cascade combined optimal model with the maximum generating capacity is established, and solving the model by the modified GA-POA method. It provides a useful reference for the joint development of cascade hydro-power stations in large river basins. The typical annual runoff data are selected to calculate the difference between the calculated results under different representative years. The results show that the cascade operation of cascaded hydro-power stations can significantly increase the overall power generation of cascade and ease the flood risk caused by concentration of flood season.

A full potential inverse method based on a density linearization scheme for wing design

NASA Technical Reports Server (NTRS)

Shankar, V.

1982-01-01

A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.

Modified symplectic schemes with nearly-analytic discrete operators for acoustic wave simulations

NASA Astrophysics Data System (ADS)

Liu, Shaolin; Yang, Dinghui; Lang, Chao; Wang, Wenshuai; Pan, Zhide

2017-04-01

Using a structure-preserving algorithm significantly increases the computational efficiency of solving wave equations. However, only a few explicit symplectic schemes are available in the literature, and the capabilities of these symplectic schemes have not been sufficiently exploited. Here, we propose a modified strategy to construct explicit symplectic schemes for time advance. The acoustic wave equation is transformed into a Hamiltonian system. The classical symplectic partitioned Runge-Kutta (PRK) method is used for the temporal discretization. Additional spatial differential terms are added to the PRK schemes to form the modified symplectic methods and then two modified time-advancing symplectic methods with all of positive symplectic coefficients are then constructed. The spatial differential operators are approximated by nearly-analytic discrete (NAD) operators, and we call the fully discretized scheme modified symplectic nearly analytic discrete (MSNAD) method. Theoretical analyses show that the MSNAD methods exhibit less numerical dispersion and higher stability limits than conventional methods. Three numerical experiments are conducted to verify the advantages of the MSNAD methods, such as their numerical accuracy, computational cost, stability, and long-term calculation capability.

Comparison of U.S. Geological Survey and Ohio Environmental Protection Agency fish-collection methods using the index of biotic integrity and modified index of well-being, 1996-97

USGS Publications Warehouse

Covert, S. Alex

2001-01-01

The U.S. Geological Survey (USGS) and Ohio Environmental Protection Agency (OEPA) collected data on fish from 10 stream sites in 1996 and 3 stream sites in 1997 as part of a comparative study of fish community assessment methods. The sites sampled represent a wide range of basin sizes (ranging from 132?6,330 square kilometers) and surrounding land-use types (urban, agricultural, and mixed). Each agency used its own fish-sampling protocol. Using the Index of Biotic Integrity and Modified Index of Well-Being, differences between data sets were tested for significance by means of the Wilcoxon signed-ranks test (a = 0.05). Results showed that the median of Index of Biotic Integrity differences between data sets was not significantly different from zero (p = 0.2521); however, the same statistical test showed the median differences in the Modified Index of Well-Being scores to be significantly different from zero (p = 0.0158). The differences observed in the Index of Biotic Integrity scores are likely due to natural variability, increased variability at sites with degraded water quality, differences in sampling methods, and low-end adjustments in the Index of Biotic Integrity calculation when fewer than 50 fish were collected. The Modified Index of Well-Being scores calculated by OEPA were significantly higher than those calculated by the USGS. This finding was attributed to the comparatively large numbers and biomass of fish collected by the OEPA. By combining the two indices and viewing them in terms of the percentage attainment of Ohio Warmwater Habitat criteria, the two agencies? data seemed comparable, although the Index of Biotic Integrity scores were more similar than the Modified Index of Well-Being scores.

Weather data for simplified energy calculation methods. Volume II. Middle United States: TRY data

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

Olsen, A.R.; Moreno, S.; Deringer, J.

1984-08-01

The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 22 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels ofmore » detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.« less

A Bootstrap Generalization of Modified Parallel Analysis for IRT Dimensionality Assessment

ERIC Educational Resources Information Center

Finch, Holmes; Monahan, Patrick

2008-01-01

This article introduces a bootstrap generalization to the Modified Parallel Analysis (MPA) method of test dimensionality assessment using factor analysis. This methodology, based on the use of Marginal Maximum Likelihood nonlinear factor analysis, provides for the calculation of a test statistic based on a parametric bootstrap using the MPA…

Surface phonons and elastic surface waves

NASA Astrophysics Data System (ADS)

Büscher, H.; Klein-Heßling, W.; Ludwig, W.

Theoretical investigations on the dynamics of the (001), (110) and (111) surfaces of some cubic metals (Ag, Cu, Ni) will be reviewed. Both, lattice dynamical and continuum theoretical results are obtained via a Green's function formalism. The main attitude of this paper is the comparison of our results with experiments and with results obtained via slab-calculations. The calculation of elastic surface waves has been performed using a modified surface-green-function-matching method. We have used two different approaches of calculation the bulk Green's function (a) using the spectral representation and (b) a method, what works on residues. The investigations are carried out using shortrange phenomenological potentials. The atomic force constants in the first surface layers are modified to describe surface phonon anomalies, observed by experiments. In the case of Ag (100) and Ag(110) we conclude that the detection of odd symmetry shear modes by Erskine et al. [1 a, b] was not very accurate.

Study on Determination Method of Fatigue Testing Load for Wind Turbine Blade

NASA Astrophysics Data System (ADS)

Liao, Gaohua; Wu, Jianzhong

2017-07-01

In this paper, the load calculation method of the fatigue test was studied for the wind turbine blade under uniaxial loading. The characteristics of wind load and blade equivalent load were analyzed. The fatigue property and damage theory of blade material were studied. The fatigue load for 2MW blade was calculated by Bladed, and the stress calculated by ANSYS. Goodman modified exponential function S-N curve and linear cumulative damage rule were used to calculate the fatigue load of wind turbine blades. It lays the foundation for the design and experiment of wind turbine blade fatigue loading system.

Computer program for calculation of real gas turbulent boundary layers with variable edge entropy

NASA Technical Reports Server (NTRS)

Boney, L. R.

1974-01-01

A user's manual for a computer program which calculates real gas turbulent boundary layers with variable edge entropy on a blunt cone or flat plate at zero angle of attack is presented. An integral method is used. The method includes the effect of real gas in thermodynamic equilibrium and variable edge entropy. A modified Crocco enthalpy velocity relationship is used for the enthalpy profiles and an empirical correlation of the N-power law profile is used for the velocity profile. The skin-friction-coefficient expressions of Spalding and Chi and Van Driest are used in the solution of the momentum equation and in the heat-transfer predictions that use several modified forms of Reynolds analogy.

Determination of optical band gap of powder-form nanomaterials with improved accuracy

NASA Astrophysics Data System (ADS)

Ahsan, Ragib; Khan, Md. Ziaur Rahman; Basith, Mohammed Abdul

2017-10-01

Accurate determination of a material's optical band gap lies in the precise measurement of its absorption coefficients, either from its absorbance via the Beer-Lambert law or diffuse reflectance spectrum via the Kubelka-Munk function. Absorption coefficients of powder-form nanomaterials calculated from absorbance spectrum do not match those calculated from diffuse reflectance spectrum, implying the inaccuracy of the traditional optical band gap measurement method for such samples. We have modified the Beer-Lambert law and the Kubelka-Munk function with proper approximations for powder-form nanomaterials. Applying the modified method for powder-form nanomaterial samples, both absorbance and diffuse reflectance spectra yield exactly the same absorption coefficients and therefore accurately determine the optical band gap.

A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

PubMed

Hirano, Toshiyuki; Sato, Fumitoshi

2014-07-28

We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

Research in Computational Astrobiology

NASA Technical Reports Server (NTRS)

Chaban, Galina; Colombano, Silvano; Scargle, Jeff; New, Michael H.; Pohorille, Andrew; Wilson, Michael A.

2003-01-01

We report on several projects in the field of computational astrobiology, which is devoted to advancing our understanding of the origin, evolution and distribution of life in the Universe using theoretical and computational tools. Research projects included modifying existing computer simulation codes to use efficient, multiple time step algorithms, statistical methods for analysis of astrophysical data via optimal partitioning methods, electronic structure calculations on water-nuclei acid complexes, incorporation of structural information into genomic sequence analysis methods and calculations of shock-induced formation of polycylic aromatic hydrocarbon compounds.

Multicriteria Personnel Selection by the Modified Fuzzy VIKOR Method

PubMed Central

Alguliyev, Rasim M.; Aliguliyev, Ramiz M.; Mahmudova, Rasmiyya S.

2015-01-01

Personnel evaluation is an important process in human resource management. The multicriteria nature and the presence of both qualitative and quantitative factors make it considerably more complex. In this study, a fuzzy hybrid multicriteria decision-making (MCDM) model is proposed to personnel evaluation. This model solves personnel evaluation problem in a fuzzy environment where both criteria and weights could be fuzzy sets. The triangular fuzzy numbers are used to evaluate the suitability of personnel and the approximate reasoning of linguistic values. For evaluation, we have selected five information culture criteria. The weights of the criteria were calculated using worst-case method. After that, modified fuzzy VIKOR is proposed to rank the alternatives. The outcome of this research is ranking and selecting best alternative with the help of fuzzy VIKOR and modified fuzzy VIKOR techniques. A comparative analysis of results by fuzzy VIKOR and modified fuzzy VIKOR methods is presented. Experiments showed that the proposed modified fuzzy VIKOR method has some advantages over fuzzy VIKOR method. Firstly, from a computational complexity point of view, the presented model is effective. Secondly, compared to fuzzy VIKOR method, it has high acceptable advantage compared to fuzzy VIKOR method. PMID:26516634

Wave vector modification of the infinite order sudden approximation

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

Sachs, J.G.; Bowman, J.M.

1980-10-15

A simple method is proposed to modify the infinite order sudden approximation (IOS) in order to extend its region of quantitative validity. The method involves modifying the phase of the IOS scattering matrix to include a part calculated at the outgoing relative kinetic energy as well as a part calculated at the incoming kinetic energy. An immediate advantage of this modification is that the resulting S matrix is symmetric. We also present a closely related method in which the relative kinetic energies used in the calculation of the phase are determined from quasiclassical trajectory calculations. A set of trajectories ismore » run with the initial state being the incoming state, and another set is run with the initial state being the outgoing state, and the average final relative kinetic energy of each set is obtained. One part of the S-operator phase is then calculated at each of these kinetic energies. We apply these methods to vibrationally inelastic collinear collisions of an atom and a harmonic oscillator, and calculate transition probabilities P/sub n/1..-->..nf for three model systems. For systems which are sudden, or nearly so, the agreement with exact quantum close-coupling calculations is substantially improved over standard IOS ones when ..delta..n=such thatub f/-n/sub i/ is large, and the corresponding transition probability is small, i.e., less than 0.1. However, the modifications we propose will not improve the accuracy of the IOS transition probabilities for any collisional system unless the standard form of IOS already gives at least qualitative agreement with exact quantal calculations. We also suggest comparisons between some classical quantities and sudden predictions which should help in determining the validity of the sudden approximation. This is useful when exact quantal data is not available for comparison.« less

Wave vector modification of the infinite order sudden approximation

NASA Astrophysics Data System (ADS)

Sachs, Judith Grobe; Bowman, Joel M.

1980-10-01

A simple method is proposed to modify the infinite order sudden approximation (IOS) in order to extend its region of quantitative validity. The method involves modifying the phase of the IOS scattering matrix to include a part calculated at the outgoing relative kinetic energy as well as a part calculated at the incoming kinetic energy. An immediate advantage of this modification is that the resulting S matrix is symmetric. We also present a closely related method in which the relative kinetic energies used in the calculation of the phase are determined from quasiclassical trajectory calculations. A set of trajectories is run with the initial state being the incoming state, and another set is run with the initial state being the outgoing state, and the average final relative kinetic energy of each set is obtained. One part of the S-operator phase is then calculated at each of these kinetic energies. We apply these methods to vibrationally inelastic collinear collisions of an atom and a harmonic oscillator, and calculate transition probabilities Pn1→nf for three model systems. For systems which are sudden, or nearly so, the agreement with exact quantum close-coupling calculations is substantially improved over standard IOS ones when Δn=‖nf-ni‖ is large, and the corresponding transition probability is small, i.e., less than 0.1. However, the modifications we propose will not improve the accuracy of the IOS transition probabilities for any collisional system unless the standard form of IOS already gives at least qualitative agreement with exact quantal calculations. We also suggest comparisons between some classical quantities and sudden predictions which should help in determining the validity of the sudden approximation. This is useful when exact quantal data is not available for comparison.

A novel iterative scheme and its application to differential equations.

PubMed

Khan, Yasir; Naeem, F; Šmarda, Zdeněk

2014-01-01

The purpose of this paper is to employ an alternative approach to reconstruct the standard variational iteration algorithm II proposed by He, including Lagrange multiplier, and to give a simpler formulation of Adomian decomposition and modified Adomian decomposition method in terms of newly proposed variational iteration method-II (VIM). Through careful investigation of the earlier variational iteration algorithm and Adomian decomposition method, we find unnecessary calculations for Lagrange multiplier and also repeated calculations involved in each iteration, respectively. Several examples are given to verify the reliability and efficiency of the method.

Modifier constraint in alkali borophosphate glasses using topological constraint theory

NASA Astrophysics Data System (ADS)

Li, Xiang; Zeng, Huidan; Jiang, Qi; Zhao, Donghui; Chen, Guorong; Wang, Zhaofeng; Sun, Luyi; Chen, Jianding

2016-12-01

In recent years, composition-dependent properties of glasses have been successfully predicted using the topological constraint theory. The constraints of the glass network are derived from two main parts: network formers and network modifiers. The constraints of the network formers can be calculated on the basis of the topological structure of the glass. However, the latter cannot be accurately calculated in this way, because of the existing of ionic bonds. In this paper, the constraints of the modifier ions in phosphate glasses were thoroughly investigated using the topological constraint theory. The results show that the constraints of the modifier ions are gradually increased with the addition of alkali oxides. Furthermore, an improved topological constraint theory for borophosphate glasses is proposed by taking the composition-dependent constraints of the network modifiers into consideration. The proposed theory is subsequently evaluated by analyzing the composition dependence of the glass transition temperature in alkali borophosphate glasses. This method is supposed to be extended to other similar glass systems containing alkali ions.

Turbine blade profile design method based on Bezier curves

NASA Astrophysics Data System (ADS)

Alexeev, R. A.; Tishchenko, V. A.; Gribin, V. G.; Gavrilov, I. Yu.

2017-11-01

In this paper, the technique of two-dimensional parametric blade profile design is presented. Bezier curves are used to create the profile geometry. The main feature of the proposed method is an adaptive approach of curve fitting to given geometric conditions. Calculation of the profile shape is produced by multi-dimensional minimization method with a number of restrictions imposed on the blade geometry.The proposed method has been used to describe parametric geometry of known blade profile. Then the baseline geometry was modified by varying some parameters of the blade. The numerical calculation of obtained designs has been carried out. The results of calculations have shown the efficiency of chosen approach.

A new approach for the calculation of response spectral density of a linear stationary random multidegree of freedom system

NASA Astrophysics Data System (ADS)

Sharan, A. M.; Sankar, S.; Sankar, T. S.

1982-08-01

A new approach for the calculation of response spectral density for a linear stationary random multidegree of freedom system is presented. The method is based on modifying the stochastic dynamic equations of the system by using a set of auxiliary variables. The response spectral density matrix obtained by using this new approach contains the spectral densities and the cross-spectral densities of the system generalized displacements and velocities. The new method requires significantly less computation time as compared to the conventional method for calculating response spectral densities. Two numerical examples are presented to compare quantitatively the computation time.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Nuclear reactor transient analysis via a quasi-static kinetics Monte Carlo method

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

Jo, YuGwon; Cho, Bumhee; Cho, Nam Zin, E-mail: nzcho@kaist.ac.kr

2015-12-31

The predictor-corrector quasi-static (PCQS) method is applied to the Monte Carlo (MC) calculation for reactor transient analysis. To solve the transient fixed-source problem of the PCQS method, fission source iteration is used and a linear approximation of fission source distributions during a macro-time step is introduced to provide delayed neutron source. The conventional particle-tracking procedure is modified to solve the transient fixed-source problem via MC calculation. The PCQS method with MC calculation is compared with the direct time-dependent method of characteristics (MOC) on a TWIGL two-group problem for verification of the computer code. Then, the results on a continuous-energy problemmore » are presented.« less

Electronic structure of the Cu + impurity center in sodium chloride

NASA Astrophysics Data System (ADS)

Chermette, H.; Pedrini, C.

1981-08-01

The multiple-scattering Xα method is used to describe the electronic structure of Cu+ in sodium chloride. Several improvements are brought to the conventional Xα calculation. In particular, the cluster approximation is used by taking into account external lattice potential. The ''transition state'' procedure is applied in order to get the various multiplet levels. The fine electronic structure of the impurity centers is obtained after a calculation of the spin-orbit interactions. These results are compared with those given by a modified charge-consistent extended Hückel method (Fenske-type calculation) and the merit of each method is discussed. The present calculation produces good quantitative agreement with experiment concerning mainly the optical excitations and the emission mechanism of the Cu+ luminescent centers in NaCl.

[Electronic spectra of triphenodioxazines dyes by modified PPP-MO method].

PubMed

Wang, Xue-jie

2002-02-01

The triphenodioxazines dyes have good colour and luster, excellent colour fastness to light, and strong painted. They are used as the dyes and pigment extensively, and also be used as the photoelectronic transformation, laser dyes and far-infrared anti-radiation material. The colour and constitution of triphenodioxazines dyes were evaluated by means of the modified PPP-SCF-MO method with variable R, beta approximation. The calculated wavelengths of maximum absorption are in good agreement with experimental results. It was found that there exists a good correlated relationship between the wavenumber of fluorescence maximum nu fl and the calculated fluorescence emission energy delta Efl, as nu fl = 11.6837 delta Efl + 3.3485(k.cm-1), r = 0.9547. The relationship between structure of molecular and properties of electronic spectra has been discussed.

Proton affinity of diastereoisomers of modified prolines using the kinetic method and density functional theory calculations: role of the cis/trans substituent on the endo/exo ring conformation.

PubMed

Mezzache, S; Pepe, C; Karoyan, P; Fournier, F; Tabet, J-C

2005-01-01

The proton affinity (PA) of cis/trans-3-prolinoleucines and cis/trans-3-prolinoglutamic acids have been studied by the kinetic method and density functional theory (DFT) calculations. Several conformations of the neutral and the protonated modified prolines, in particular the endo and exo ring conformations, were analyzed with respect to their contribution to the PA values. When the substituent is an alkyl, both the diastereoisomers have the same PA value. However, the PA values for the diastereoisomers are different when the substituted chain contains functional groups (e.g. a carboxyl group). This variation in PA values could be attributed to the existence of intramolecular hydrogen bonds. Copyright (c) 2005 John Wiley & Sons, Ltd.

Computation of viscous flows over airfoils, including separation, with a coupling approach

NASA Technical Reports Server (NTRS)

Leballeur, J. C.

1983-01-01

Viscous incompressible flows over single or multiple airfoils, with or without separation, were computed using an inviscid flow calculation, with modified boundary conditions, and by a method providing calculation and coupling for boundary layers and wakes, within conditions of strong viscous interaction. The inviscid flow is calculated with a method of singularities, the numerics of which were improved by using both source and vortex distributions over profiles, associated with regularity conditions for the fictitious flows inside of the airfoils. The viscous calculation estimates the difference between viscous flow and inviscid interacting flow, with a direct or inverse integral method, laminar or turbulent, with or without reverse flow. The numerical method for coupling determines iteratively the boundary conditions for the inviscid flow. For attached viscous layers regions, an underrelaxation is locally calculated to insure stability. For separated or separating regions, a special semi-inverse algorithm is used. Comparisons with experiments are presented.

Modified GMDH-NN algorithm and its application for global sensitivity analysis

NASA Astrophysics Data System (ADS)

Song, Shufang; Wang, Lu

2017-11-01

Global sensitivity analysis (GSA) is a very useful tool to evaluate the influence of input variables in the whole distribution range. Sobol' method is the most commonly used among variance-based methods, which are efficient and popular GSA techniques. High dimensional model representation (HDMR) is a popular way to compute Sobol' indices, however, its drawbacks cannot be ignored. We show that modified GMDH-NN algorithm can calculate coefficients of metamodel efficiently, so this paper aims at combining it with HDMR and proposes GMDH-HDMR method. The new method shows higher precision and faster convergent rate. Several numerical and engineering examples are used to confirm its advantages.

Quantum chemical calculations for polymers and organic compounds

NASA Technical Reports Server (NTRS)

Lopez, J.; Yang, C.

1982-01-01

The relativistic effects of the orbiting electrons on a model compound were calculated. The computational method used was based on 'Modified Neglect of Differential Overlap' (MNDO). The compound tetracyanoplatinate was used since empirical measurement and calculations along "classical" lines had yielded many known properties. The purpose was to show that for large molecules relativity effects could not be ignored and that these effects could be calculated and yield data in closer agreement to empirical measurements. Both the energy band structure and molecular orbitals are depicted.

Research of the orbital evolution of asteroid 2012 DA14 (in Russian)

NASA Astrophysics Data System (ADS)

Zausaev, A. F.; Denisov, S. S.; Derevyanka, A. E.

Research of the orbital evolution of asteroid 2012 DA14 on the time interval from 1800 to 2206 is made, an object close approaches with Earth and the Moon are detected, the probability of impact with Earth is calculated. The used mathematical model is consistent with the DE405, the integration was performed using a modified Everhart's method of 27th order, the probability of collision is calculated using the Monte Carlo method.

Development and Evaluation of Event-Specific Quantitative PCR Method for Genetically Modified Soybean MON87701.

PubMed

Tsukahara, Keita; Takabatake, Reona; Masubuchi, Tomoko; Futo, Satoshi; Minegishi, Yasutaka; Noguchi, Akio; Kondo, Kazunari; Nishimaki-Mogami, Tomoko; Kurashima, Takeyo; Mano, Junichi; Kitta, Kazumi

2016-01-01

A real-time PCR-based analytical method was developed for the event-specific quantification of a genetically modified (GM) soybean event, MON87701. First, a standard plasmid for MON87701 quantification was constructed. The conversion factor (C f ) required to calculate the amount of genetically modified organism (GMO) was experimentally determined for a real-time PCR instrument. The determined C f for the real-time PCR instrument was 1.24. For the evaluation of the developed method, a blind test was carried out in an inter-laboratory trial. The trueness and precision were evaluated as the bias and reproducibility of relative standard deviation (RSDr), respectively. The determined biases and the RSDr values were less than 30 and 13%, respectively, at all evaluated concentrations. The limit of quantitation of the method was 0.5%, and the developed method would thus be applicable for practical analyses for the detection and quantification of MON87701.

A simple method to prepare magnetic modified beer yeast and its application for cationic dye adsorption.

PubMed

Yu, Jun-Xia; Wang, Li-Yan; Chi, Ru-An; Zhang, Yue-Fei; Xu, Zhi-Gao; Guo, Jia

2013-01-01

The purpose of this research is to use a simple method to prepare magnetic modified biomass with good adsorption performances for cationic ions. The magnetic modified biomass was prepared by two steps: (1) preparation of pyromellitic dianhydride (PMDA) modified biomass in N, N-dimethylacetamide solution and (2) preparation of magnetic PMDA modified biomass by a situ co-precipitation method under the assistance of ultrasound irradiation in ammonia water. The adsorption potential of the as-prepared magnetic modified biomass was analyzed by using cationic dyes: methylene blue and basic magenta as model dyes. Optical micrograph and x-ray diffraction analyses showed that Fe(3)O(4) particles were precipitated on the modified biomass surface. The as-prepared biosorbent could be recycled easily by using an applied magnetic field. Titration analysis showed that the total concentration of the functional groups on the magnetic PMDA modified biomass was calculated to be 0.75 mmol g(-1) by using the first derivative method. The adsorption capacities (q(m)) of the magnetic PMDA modified biomass for methylene blue and basic magenta were 609.0 and 520.9 mg g(-1), respectively, according to the Langmuir equation. Kinetics experiment showed that adsorption could be completed within 150 min for both dyes. The desorption experiment showed that the magnetic sorbent could be used repeatedly after regeneration. The as-prepared magnetic modified sorbent had a potential in the dyeing industry wastewater treatment.

Estimation of maternal and neonatal mortality at the subnational level in Liberia.

PubMed

Moseson, Heidi; Massaquoi, Moses; Bawo, Luke; Birch, Linda; Dahn, Bernice; Zolia, Yah; Barreix, Maria; Gerdts, Caitlin

2014-11-01

To establish representative local-area baseline estimates of maternal and neonatal mortality using a novel adjusted sisterhood method. The status of maternal and neonatal health in Bomi County, Liberia, was investigated in June 2013 using a population-based survey (n=1985). The standard direct sisterhood method was modified to account for place and time of maternal death to enable calculation of subnational estimates. The modified method of measuring maternal mortality successfully enabled the calculation of area-specific estimates. Of 71 reported deaths of sisters, 18 (25.4%) were due to pregnancy-related causes and had occurred in the past 3 years in Bomi County. The estimated maternal mortality ratio was 890 maternal deaths for every 100 000 live births (95% CI, 497-1301]. The neonatal mortality rate was estimated to be 47 deaths for every 1000 live births (95% CI, 42-52). In total, 322 (16.9%) of 1900 women with accurate age data reported having had a stillbirth. The modified direct sisterhood method may be useful to other countries seeking a more regionally nuanced understanding of areas in which neonatal and maternal mortality levels still need to be reduced to meet Millennium Development Goals. Copyright © 2014 International Federation of Gynecology and Obstetrics. Published by Elsevier Ireland Ltd. All rights reserved.

A Stabilized Finite Element Method for Modified Poisson-Nernst-Planck Equations to Determine Ion Flow Through a Nanopore

PubMed Central

Chaudhry, Jehanzeb Hameed; Comer, Jeffrey; Aksimentiev, Aleksei; Olson, Luke N.

2013-01-01

The conventional Poisson-Nernst-Planck equations do not account for the finite size of ions explicitly. This leads to solutions featuring unrealistically high ionic concentrations in the regions subject to external potentials, in particular, near highly charged surfaces. A modified form of the Poisson-Nernst-Planck equations accounts for steric effects and results in solutions with finite ion concentrations. Here, we evaluate numerical methods for solving the modified Poisson-Nernst-Planck equations by modeling electric field-driven transport of ions through a nanopore. We describe a novel, robust finite element solver that combines the applications of the Newton's method to the nonlinear Galerkin form of the equations, augmented with stabilization terms to appropriately handle the drift-diffusion processes. To make direct comparison with particle-based simulations possible, our method is specifically designed to produce solutions under periodic boundary conditions and to conserve the number of ions in the solution domain. We test our finite element solver on a set of challenging numerical experiments that include calculations of the ion distribution in a volume confined between two charged plates, calculations of the ionic current though a nanopore subject to an external electric field, and modeling the effect of a DNA molecule on the ion concentration and nanopore current. PMID:24363784

A note on improved F-expansion method combined with Riccati equation applied to nonlinear evolution equations.

PubMed

Islam, Md Shafiqul; Khan, Kamruzzaman; Akbar, M Ali; Mastroberardino, Antonio

2014-10-01

The purpose of this article is to present an analytical method, namely the improved F-expansion method combined with the Riccati equation, for finding exact solutions of nonlinear evolution equations. The present method is capable of calculating all branches of solutions simultaneously, even if multiple solutions are very close and thus difficult to distinguish with numerical techniques. To verify the computational efficiency, we consider the modified Benjamin-Bona-Mahony equation and the modified Korteweg-de Vries equation. Our results reveal that the method is a very effective and straightforward way of formulating the exact travelling wave solutions of nonlinear wave equations arising in mathematical physics and engineering.

A note on improved F-expansion method combined with Riccati equation applied to nonlinear evolution equations

PubMed Central

Islam, Md. Shafiqul; Khan, Kamruzzaman; Akbar, M. Ali; Mastroberardino, Antonio

2014-01-01

The purpose of this article is to present an analytical method, namely the improved F-expansion method combined with the Riccati equation, for finding exact solutions of nonlinear evolution equations. The present method is capable of calculating all branches of solutions simultaneously, even if multiple solutions are very close and thus difficult to distinguish with numerical techniques. To verify the computational efficiency, we consider the modified Benjamin–Bona–Mahony equation and the modified Korteweg-de Vries equation. Our results reveal that the method is a very effective and straightforward way of formulating the exact travelling wave solutions of nonlinear wave equations arising in mathematical physics and engineering. PMID:26064530

Comparison of several von Willebrand factor (VWF) activity assays for monitoring patients undergoing treatment with VWF/FVIII concentrates: improved performance with a new modified automated method.

PubMed

Hillarp, A; Friedman, K D; Adcock-Funk, D; Tiefenbacher, S; Nichols, W L; Chen, D; Stadler, M; Schwartz, B A

2015-11-01

The ability of von Willebrand factor (VWF) to bind platelet GP Ib and promote platelet plug formation is measured in vitro using the ristocetin cofactor (VWF:RCo) assay. Automated assay systems make testing more accessible for diagnosis, but do not necessarily improve sensitivity and accuracy. We assessed the performance of a modified automated VWF:RCo assay protocol for the Behring Coagulation System (BCS(®) ) compared to other available assay methods. Results from different VWF:RCo assays in a number of specialized commercial and research testing laboratories were compared using plasma samples with varying VWF:RCo activities (0-1.2 IU mL(-1) ). Samples were prepared by mixing VWF concentrate or plasma standard into VWF-depleted plasma. Commercially available lyophilized standard human plasma was also studied. Emphasis was put on the low measuring range. VWF:RCo accuracy was calculated based on the expected values, whereas precision was obtained from repeated measurements. In the physiological concentration range, most of the automated tests resulted in acceptable accuracy, with varying reproducibility dependent on the method. However, several assays were inaccurate in the low measuring range. Only the modified BCS protocol showed acceptable accuracy over the entire measuring range with improved reproducibility. A modified BCS(®) VWF:RCo method can improve sensitivity and thus enhances the measuring range. Furthermore, the modified BCS(®) assay displayed good precision. This study indicates that the specific modifications - namely the combination of increased ristocetin concentration, reduced platelet content, VWF-depleted plasma as on-board diluent and a two-curve calculation mode - reduces the issues seen with current VWF:RCo activity assays. © 2015 John Wiley & Sons Ltd.

Ex Post Facto Monte Carlo Variance Reduction

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

Booth, Thomas E.

The variance in Monte Carlo particle transport calculations is often dominated by a few particles whose importance increases manyfold on a single transport step. This paper describes a novel variance reduction method that uses a large importance change as a trigger to resample the offending transport step. That is, the method is employed only after (ex post facto) a random walk attempts a transport step that would otherwise introduce a large variance in the calculation.Improvements in two Monte Carlo transport calculations are demonstrated empirically using an ex post facto method. First, the method is shown to reduce the variance inmore » a penetration problem with a cross-section window. Second, the method empirically appears to modify a point detector estimator from an infinite variance estimator to a finite variance estimator.« less

Optimization of cooling strategy and seeding by FBRM analysis of batch crystallization

NASA Astrophysics Data System (ADS)

Zhang, Dejiang; Liu, Lande; Xu, Shijie; Du, Shichao; Dong, Weibing; Gong, Junbo

2018-03-01

A method is presented for optimizing the cooling strategy and seed loading simultaneously. Focused beam reflectance measurement (FBRM) was used to determine the approximating optimal cooling profile. Using these results in conjunction with constant growth rate assumption, modified Mullin-Nyvlt trajectory could be calculated. This trajectory could suppress secondary nucleation and has the potential to control product's polymorph distribution. Comparing with linear and two step cooling, modified Mullin-Nyvlt trajectory have a larger size distribution and a better morphology. Based on the calculating results, the optimized seed loading policy was also developed. This policy could be useful for guiding the batch crystallization process.

A study of the limitations of linear theory methods as applied to sonic boom calculations

NASA Technical Reports Server (NTRS)

Darden, Christine M.

1990-01-01

Current sonic boom minimization theories have been reviewed to emphasize the capabilities and flexibilities of the methods. Flexibility is important because it is necessary for the designer to meet optimized area constraints while reducing the impact on vehicle aerodynamic performance. Preliminary comparisons of sonic booms predicted for two Mach 3 concepts illustrate the benefits of shaping. Finally, for very simple bodies of revolution, sonic boom predictions were made using two methods - a modified linear theory method and a nonlinear method - for signature shapes which were both farfield N-waves and midfield waves. Preliminary analysis on these simple bodies verified that current modified linear theory prediction methods become inadequate for predicting midfield signatures for Mach numbers above 3. The importance of impulse is sonic boom disturbance and the importance of three-dimensional effects which could not be simulated with the bodies of revolution will determine the validity of current modified linear theory methods in predicting midfield signatures at lower Mach numbers.

40 CFR 98.294 - Monitoring and QA/QC requirements.

Code of Federal Regulations, 2011 CFR

2011-07-01

... designed to measure the total alkalinity in soda ash not in trona. The modified method referred to above... requirements. Section 98.293 provides three different procedures for emission calculations. The appropriate...

40 CFR 98.294 - Monitoring and QA/QC requirements.

Code of Federal Regulations, 2013 CFR

2013-07-01

... designed to measure the total alkalinity in soda ash not in trona. The modified method referred to above... requirements. Section 98.293 provides three different procedures for emission calculations. The appropriate...

40 CFR 98.294 - Monitoring and QA/QC requirements.

Code of Federal Regulations, 2012 CFR

2012-07-01

... designed to measure the total alkalinity in soda ash not in trona. The modified method referred to above... requirements. Section 98.293 provides three different procedures for emission calculations. The appropriate...

40 CFR 98.294 - Monitoring and QA/QC requirements.

Code of Federal Regulations, 2014 CFR

2014-07-01

... designed to measure the total alkalinity in soda ash not in trona. The modified method referred to above... requirements. Section 98.293 provides three different procedures for emission calculations. The appropriate...

A modified algorithm for continuous wave near infrared spectroscopy applied to in-vivo animal experiments and on human skin

NASA Astrophysics Data System (ADS)

Klaessens, John H. G. M.; Hopman, Jeroen C. W.; Liem, K. Djien; de Roode, Rowland; Verdaasdonk, Rudolf M.; Thijssen, Johan M.

2008-02-01

Continuous wave Near Infrared Spectroscopy is a well known non invasive technique for measuring changes in tissue oxygenation. Absorption changes (ΔO2Hb and ΔHHb) are calculated from the light attenuations using the modified Lambert Beer equation. Generally, the concentration changes are calculated relative to the concentration at a starting point in time (delta time method). It is also possible, under certain assumptions, to calculate the concentrations by subtracting the equations at different wavelengths (delta wavelength method). We derived a new algorithm and will show the possibilities and limitations. In the delta wavelength method, the assumption is that the oxygen independent attenuation term will be eliminated from the formula even if its value changes in time, we verified the results with the classical delta time method using extinction coefficients from different literature sources for the wavelengths 767nm, 850nm and 905nm. The different methods of calculating concentration changes were applied to the data collected from animal experiments. The animals (lambs) were in a stable normoxic condition; stepwise they were made hypoxic and thereafter they returned to normoxic condition. The two algorithms were also applied for measuring two dimensional blood oxygen saturation changes in human skin tissue. The different oxygen saturation levels were induced by alterations in the respiration and by temporary arm clamping. The new delta wavelength method yielded in a steady state measurement the same changes in oxy and deoxy hemoglobin as the classical delta time method. The advantage of the new method is the independence of eventual variation of the oxygen independent attenuations in time.

Astigmatism error modification for absolute shape reconstruction using Fourier transform method

NASA Astrophysics Data System (ADS)

He, Yuhang; Li, Qiang; Gao, Bo; Liu, Ang; Xu, Kaiyuan; Wei, Xiaohong; Chai, Liqun

2014-12-01

A method is proposed to modify astigmatism errors in absolute shape reconstruction of optical plane using Fourier transform method. If a transmission and reflection flat are used in an absolute test, two translation measurements lead to obtain the absolute shapes by making use of the characteristic relationship between the differential and original shapes in spatial frequency domain. However, because the translation device cannot guarantee the test and reference flats rigidly parallel to each other after the translations, a tilt error exists in the obtained differential data, which caused power and astigmatism errors in the reconstructed shapes. In order to modify the astigmatism errors, a rotation measurement is added. Based on the rotation invariability of the form of Zernike polynomial in circular domain, the astigmatism terms are calculated by solving polynomial coefficient equations related to the rotation differential data, and subsequently the astigmatism terms including error are modified. Computer simulation proves the validity of the proposed method.

NDVI, scale invariance and the modifiable areal unit problem: An assessment of vegetation in the Adelaide Parklands

USGS Publications Warehouse

Nouri, Hamideh; Anderson, Sharolyn; Sutton, Paul; Beecham, Simon; Nagler, Pamela L.; Jarchow, Christopher J.; Roberts, Dar A.

2017-01-01

This research addresses the question as to whether or not the Normalised Difference Vegetation Index (NDVI) is scale invariant (i.e. constant over spatial aggregation) for pure pixels of urban vegetation. It has been long recognized that there are issues related to the modifiable areal unit problem (MAUP) pertaining to indices such as NDVI and images at varying spatial resolutions. These issues are relevant to using NDVI values in spatial analyses. We compare two different methods of calculation of a mean NDVI: 1) using pixel values of NDVI within feature/object boundaries and 2) first calculating the mean red and mean near-infrared across all feature pixels and then calculating NDVI. We explore the nature and magnitude of these differences for images taken from two sensors, a 1.24 m resolution WorldView-3 and a 0.1 m resolution digital aerial image. We apply these methods over an urban park located in the Adelaide Parklands of South Australia. We demonstrate that the MAUP is not an issue for calculation of NDVI within a sensor for pure urban vegetation pixels. This may prove useful for future rule-based monitoring of the ecosystem functioning of green infrastructure.

Modified Laser Flash Method for Thermal Properties Measurements and the Influence of Heat Convection

NASA Technical Reports Server (NTRS)

Lin, Bochuan; Zhu, Shen; Ban, Heng; Li, Chao; Scripa, Rosalia N.; Su, Ching-Hua; Lehoczky, Sandor L.

2003-01-01

The study examined the effect of natural convection in applying the modified laser flash method to measure thermal properties of semiconductor melts. Common laser flash method uses a laser pulse to heat one side of a thin circular sample and measures the temperature response of the other side. Thermal diffusivity can be calculations based on a heat conduction analysis. For semiconductor melt, the sample is contained in a specially designed quartz cell with optical windows on both sides. When laser heats the vertical melt surface, the resulting natural convection can introduce errors in calculation based on heat conduction model alone. The effect of natural convection was studied by CFD simulations with experimental verification by temperature measurement. The CFD results indicated that natural convection would decrease the time needed for the rear side to reach its peak temperature, and also decrease the peak temperature slightly in our experimental configuration. Using the experimental data, the calculation using only heat conduction model resulted in a thermal diffusivity value is about 7.7% lower than that from the model with natural convection. Specific heat capacity was about the same, and the difference is within 1.6%, regardless of heat transfer models.

Methodology for calculating the volume of condensate droplets on topographically modified, microgrooved surfaces.

PubMed

Sommers, A D

2011-05-03

Liquid droplets on micropatterned surfaces consisting of parallel grooves tens of micrometers in width and depth are considered, and a method for calculating the droplet volume on these surfaces is presented. This model, which utilizes the elongated and parallel-sided nature of droplets condensed on these microgrooved surfaces, requires inputs from two droplet images at ϕ = 0° and ϕ = 90°--namely, the droplet major axis, minor axis, height, and two contact angles. In this method, a circular cross-sectional area is extruded the length of the droplet where the chord of the extruded circle is fixed by the width of the droplet. The maximum apparent contact angle is assumed to occur along the side of the droplet because of the surface energy barrier to wetting imposed by the grooves--a behavior that was observed experimentally. When applied to water droplets condensed onto a microgrooved aluminum surface, this method was shown to calculate the actual droplet volume to within 10% for 88% of the droplets analyzed. This method is useful for estimating the volume of retained droplets on topographically modified, anisotropic surfaces where both heat and mass transfer occur and the surface microchannels are aligned parallel to gravity to assist in condensate drainage.

Nonparametric methods in actigraphy: An update

PubMed Central

Gonçalves, Bruno S.B.; Cavalcanti, Paula R.A.; Tavares, Gracilene R.; Campos, Tania F.; Araujo, John F.

2014-01-01

Circadian rhythmicity in humans has been well studied using actigraphy, a method of measuring gross motor movement. As actigraphic technology continues to evolve, it is important for data analysis to keep pace with new variables and features. Our objective is to study the behavior of two variables, interdaily stability and intradaily variability, to describe rest activity rhythm. Simulated data and actigraphy data of humans, rats, and marmosets were used in this study. We modified the method of calculation for IV and IS by modifying the time intervals of analysis. For each variable, we calculated the average value (IVm and ISm) results for each time interval. Simulated data showed that (1) synchronization analysis depends on sample size, and (2) fragmentation is independent of the amplitude of the generated noise. We were able to obtain a significant difference in the fragmentation patterns of stroke patients using an IVm variable, while the variable IV60 was not identified. Rhythmic synchronization of activity and rest was significantly higher in young than adults with Parkinson׳s when using the ISM variable; however, this difference was not seen using IS60. We propose an updated format to calculate rhythmic fragmentation, including two additional optional variables. These alternative methods of nonparametric analysis aim to more precisely detect sleep–wake cycle fragmentation and synchronization. PMID:26483921

Fast dose kernel interpolation using Fourier transform with application to permanent prostate brachytherapy dosimetry.

PubMed

Liu, Derek; Sloboda, Ron S

2014-05-01

Boyer and Mok proposed a fast calculation method employing the Fourier transform (FT), for which calculation time is independent of the number of seeds but seed placement is restricted to calculation grid points. Here an interpolation method is described enabling unrestricted seed placement while preserving the computational efficiency of the original method. The Iodine-125 seed dose kernel was sampled and selected values were modified to optimize interpolation accuracy for clinically relevant doses. For each seed, the kernel was shifted to the nearest grid point via convolution with a unit impulse, implemented in the Fourier domain. The remaining fractional shift was performed using a piecewise third-order Lagrange filter. Implementation of the interpolation method greatly improved FT-based dose calculation accuracy. The dose distribution was accurate to within 2% beyond 3 mm from each seed. Isodose contours were indistinguishable from explicit TG-43 calculation. Dose-volume metric errors were negligible. Computation time for the FT interpolation method was essentially the same as Boyer's method. A FT interpolation method for permanent prostate brachytherapy TG-43 dose calculation was developed which expands upon Boyer's original method and enables unrestricted seed placement. The proposed method substantially improves the clinically relevant dose accuracy with negligible additional computation cost, preserving the efficiency of the original method.

Fully automated lobe-based airway taper index calculation in a low dose MDCT CF study over 4 time-points

NASA Astrophysics Data System (ADS)

Weinheimer, Oliver; Wielpütz, Mark O.; Konietzke, Philip; Heussel, Claus P.; Kauczor, Hans-Ulrich; Brochhausen, Christoph; Hollemann, David; Savage, Dasha; Galbán, Craig J.; Robinson, Terry E.

2017-02-01

Cystic Fibrosis (CF) results in severe bronchiectasis in nearly all cases. Bronchiectasis is a disease where parts of the airways are permanently dilated. The development and the progression of bronchiectasis is not evenly distributed over the entire lungs - rather, individual functional units are affected differently. We developed a fully automated method for the precise calculation of lobe-based airway taper indices. To calculate taper indices, some preparatory algorithms are needed. The airway tree is segmented, skeletonized and transformed to a rooted acyclic graph. This graph is used to label the airways. Then a modified version of the previously validated integral based method (IBM) for airway geometry determination is utilized. The rooted graph, the airway lumen and wall information are then used to calculate the airway taper indices. Using a computer-generated phantom simulating 10 cross sections of airways we present results showing a high accuracy of the modified IBM. The new taper index calculation method was applied to 144 volumetric inspiratory low-dose MDCT scans. The scans were acquired from 36 children with mild CF at 4 time-points (baseline, 3 month, 1 year, 2 years). We found a moderate correlation with the visual lobar Brody bronchiectasis scores by three raters (r2 = 0.36, p < .0001). The taper index has the potential to be a precise imaging biomarker but further improvements are needed. In combination with other imaging biomarkers, taper index calculation can be an important tool for monitoring the progression and the individual treatment of patients with bronchiectasis.

Evaluation of a simplified gross thrust calculation method for a J85-21 afterburning turbojet engine in an altitude facility

NASA Technical Reports Server (NTRS)

Baer-Riedhart, J. L.

1982-01-01

A simplified gross thrust calculation method was evaluated on its ability to predict the gross thrust of a modified J85-21 engine. The method used tailpipe pressure data and ambient pressure data to predict the gross thrust. The method's algorithm is based on a one-dimensional analysis of the flow in the afterburner and nozzle. The test results showed that the method was notably accurate over the engine operating envelope using the altitude facility measured thrust for comparison. A summary of these results, the simplified gross thrust method and requirements, and the test techniques used are discussed in this paper.

A strong shock tube problem calculated by different numerical schemes

NASA Astrophysics Data System (ADS)

Lee, Wen Ho; Clancy, Sean P.

1996-05-01

Calculated results are presented for the solution of a very strong shock tube problem on a coarse mesh using (1) MESA code, (2) UNICORN code, (3) Schulz hydro, and (4) modified TVD scheme. The first two codes are written in Eulerian coordinates, whereas methods (3) and (4) are in Lagrangian coordinates. MESA and UNICORN codes are both of second order and use different monotonic advection method to avoid the Gibbs phenomena. Code (3) uses typical artificial viscosity for inviscid flow, whereas code (4) uses a modified TVD scheme. The test problem is a strong shock tube problem with a pressure ratio of 109 and density ratio of 103 in an ideal gas. For no mass-matching case, Schulz hydro is better than TVD scheme. In the case of mass-matching, there is no difference between them. MESA and UNICORN results are nearly the same. However, the computed positions such as the contact discontinuity (i.e. the material interface) are not as accurate as the Lagrangian methods.

Application of an Engineering Inviscid-Boundary Layer Method to Slender Three-Dimensional Vehicle Forebodies

NASA Technical Reports Server (NTRS)

Riley, Christopher J.

1993-01-01

An engineering inviscid-boundary layer method has been modified for application to slender three-dimensional (3-D) forebodies which are characteristic of transatmospheric vehicles. An improved shock description in the nose region has been added to the inviscid technique which allows the calculation of a wider range of body geometries. The modified engineering method is applied to the perfect gas solution over a slender 3-D configuration at angle of attack. The method predicts surface pressures and laminar heating rates on the windward side of the vehicle that compare favorably with numerical solutions of the thin-layer Navier-Stokes equations. These improvements extend the 3-D capabilities of the engineering method and significantly increase its design applications.

Radiative Heating Methodology for the Huygens Probe

NASA Technical Reports Server (NTRS)

Johnston, Christopher O.; Hollis, Brian R.; Sutton, Kenneth

2007-01-01

The radiative heating environment for the Huygens probe near peak heating conditions for Titan entry is investigated in this paper. The task of calculating the radiation-coupled flowfield, accounting for non-Boltzmann and non-optically thin radiation, is simplified to a rapid yet accurate calculation. This is achieved by using the viscous-shock layer (VSL) technique for the stagnation-line flowfield calculation and a modified smeared rotational band (SRB) model for the radiation calculation. These two methods provide a computationally efficient alternative to a Navier-Stokes flowfield and line-by-line radiation calculation. The results of the VSL technique are shown to provide an excellent comparison with the Navier-Stokes results of previous studies. It is shown that a conventional SRB approach is inadequate for the partially optically-thick conditions present in the Huygens shock-layer around the peak heating trajectory points. A simple modification is proposed to the SRB model that improves its accuracy in these partially optically-thick conditions. This modified approach, labeled herein as SRBC, is compared throughout this study with a detailed line-by-line (LBL) calculation and is shown to compare within 5% in all cases. The SRBC method requires many orders-of-magnitude less computational time than the LBL method, which makes it ideal for coupling to the flowfield. The application of a collisional-radiative (CR) model for determining the population of the CN electronic states, which govern the radiation for Huygens entry, is discussed and applied. The non-local absorption term in the CR model is formulated in terms of an escape factor, which is then curve-fit with temperature. Although the curve-fit is an approximation, it is shown to compare well with the exact escape factor calculation, which requires a computationally intensive iteration procedure.

Apnea Detection Method for Cheyne-Stokes Respiration Analysis on Newborn

NASA Astrophysics Data System (ADS)

Niimi, Taiga; Itoh, Yushi; Natori, Michiya; Aoki, Yoshimitsu

2013-04-01

Cheyne-Stokes respiration is especially prevalent in preterm newborns, but its severity may not be recognized. It is characterized by apnea and cyclical weakening and strengthening of the breathing. We developed a method for detecting apnea and this abnormal respiration and for estimating its malignancy. Apnea was detected based on a "difference" feature (calculated from wavelet coefficients) and a modified maximum displacement feature (related to the respiratory waveform shape). The waveform is calculated from vertical motion of the thoracic and abdominal region during respiration using a vision sensor. Our proposed detection method effectively detects apnea (sensitivity 88.4%, specificity 99.7%).

Quantification of immobilized Candida antarctica lipase B (CALB) using ICP-AES combined with Bradford method.

PubMed

Nicolás, Paula; Lassalle, Verónica L; Ferreira, María L

2017-02-01

The aim of this manuscript was to study the application of a new method of protein quantification in Candida antarctica lipase B commercial solutions. Error sources associated to the traditional Bradford technique were demonstrated. Eight biocatalysts based on C. antarctica lipase B (CALB) immobilized onto magnetite nanoparticles were used. Magnetite nanoparticles were coated with chitosan (CHIT) and modified with glutaraldehyde (GLUT) and aminopropyltriethoxysilane (APTS). Later, CALB was adsorbed on the modified support. The proposed novel protein quantification method included the determination of sulfur (from protein in CALB solution) by means of Atomic Emission by Inductive Coupling Plasma (AE-ICP). Four different protocols were applied combining AE-ICP and classical Bradford assays, besides Carbon, Hydrogen and Nitrogen (CHN) analysis. The calculated error in protein content using the "classic" Bradford method with bovine serum albumin as standard ranged from 400 to 1200% when protein in CALB solution was quantified. These errors were calculated considering as "true protein content values" the results of the amount of immobilized protein obtained with the improved method. The optimum quantification procedure involved the combination of Bradford method, ICP and CHN analysis. Copyright © 2016 Elsevier Inc. All rights reserved.

Closed-form expressions for state-to-state charge-transfer differential cross sections in a modified Faddeev three-body approach

NASA Astrophysics Data System (ADS)

Adivi, E. Ghanbari; Brunger, M. J.; Bolorizadeh, M. A.; Campbell, L.

2007-02-01

The second-order Faddeev-Watson-Lovelace approximation in a modified form is applied to charge transfer from hydrogenlike target atoms by a fully stripped energetic projectile ion. The state-to-state, nlm→n'l'm' , partial transition amplitudes are calculated analytically. The method is specifically applied to the collision of protons with hydrogen atoms, where differential cross sections of different transitions are calculated for incident energies of 2.8 and 5.0MeV . It is shown that the Thomas peak is present in all transition cross sections. The partial cross sections are then summed and compared with the available forward-angle experimental data, showing good agreement.

Comments on the variational modified-hypernetted-chain theory for simple fluids

NASA Astrophysics Data System (ADS)

Rosenfeld, Yaakov

1986-02-01

The variational modified-hypernetted-chain (VMHNC) theory, based on the approximation of universality of the bridge functions, is reformulated. The new formulation includes recent calculations by Lado and by Lado, Foiles, and Ashcroft, as two stages in a systematic approach which is analyzed. A variational iterative procedure for solving the exact (diagrammatic) equations for the fluid structure which is formally identical to the VMHNC is described, featuring the theory of simple classical fluids as a one-iteration theory. An accurate method for calculating the pair structure for a given potential and for inverting structure factor data in order to obtain the potential and the thermodynamic functions, follows from our analysis.

Study of elastic and inelastic cross sections by positron impact on inert gases

NASA Astrophysics Data System (ADS)

Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby

2018-04-01

In this article, a modified computational method recently introduced is used for the calculation of total, positronium (Ps) formation and ionization cross sections including direct and total ionization cross sections for positron scattering from noble gases. The incident positron is assumed to have energies over a wide range from 5 eV to 5 keV. The positron-atom interaction potential is developed under an optical potential framework and the computations of cross sections for each process are performed by introducing appropriate absorption thresholds. The calculated results obtained by employing this modified approach are found to be in reasonably good agreement with most of the existing data.

Reduction of the allotropic transition temperature in nanocrystalline zirconium: Predicted by modified equation of state (MEOS) method and molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Salati, Amin; Mokhtari, Esmail; Panjepour, Masoud; Aryanpour, Gholamreza

2013-04-01

The temperature at which polymorphic phase transformation occurs in nanocrystalline (NC) materials is different from that of coarse-grained specimens. This anomaly has been related to the role of grain boundary component in these materials and can be predicted by a dilated crystal model. In this study, based on this model, a modified equation of state (MEOS) method (instead of equation of state, EOS, method) is used to calculate the total Gibbs free energy of each phase (β-Zr or α-Zr) in NC Zr. Thereupon, the change in the total Gibbs free energy for β-Zr to α-Zr phase transformation (ΔGβ→α) via the grain size is calculated by this method. Similar to polymorphic transformation in other NC materials (Fe, Nb, Co, TiO2, Al2O3 and ZnS), it is found that the estimated transformation temperature in NC Zr (β→α) is reduced with decreasing grain size. Finally, a molecular dynamics (MD) simulation is employed to confirm the theoretical results.

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

NASA Astrophysics Data System (ADS)

Xiao-Jun, Zhang; Chang-Le, Chen

2016-01-01

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions , and X¯M¯ are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X¯ and M¯ by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals. Project supported by the National Natural Science Foundation of China (Grant Nos. 61471301 and 61078057), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1301), and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20126102110045).

A modified Dodge algorithm for the parabolized Navier-Stokes equations and compressible duct flows

NASA Technical Reports Server (NTRS)

Cooke, C. H.; Dwoyer, D. M.

1983-01-01

A revised version of Dodge's split-velocity method for numerical calculation of compressible duct flow has been developed. The revision incorporates balancing of massflow rates on each marching step in order to maintain front-to-back continuity during the calculation. Qualitative agreement with analytical predictions and experimental results has been obtained for some flows with well-known solutions.

Development and validation of an event-specific quantitative PCR method for genetically modified maize MIR162.

PubMed

Takabatake, Reona; Masubuchi, Tomoko; Futo, Satoshi; Minegishi, Yasutaka; Noguchi, Akio; Kondo, Kazunari; Teshima, Reiko; Kurashima, Takeyo; Mano, Junichi; Kitta, Kazumi

2014-01-01

A novel real-time PCR-based analytical method was developed for the event-specific quantification of a genetically modified (GM) maize event, MIR162. We first prepared a standard plasmid for MIR162 quantification. The conversion factor (Cf) required to calculate the genetically modified organism (GMO) amount was empirically determined for two real-time PCR instruments, the Applied Biosystems 7900HT (ABI7900) and the Applied Biosystems 7500 (ABI7500) for which the determined Cf values were 0.697 and 0.635, respectively. To validate the developed method, a blind test was carried out in an interlaboratory study. The trueness and precision were evaluated as the bias and reproducibility of relative standard deviation (RSDr). The determined biases were less than 25% and the RSDr values were less than 20% at all evaluated concentrations. These results suggested that the limit of quantitation of the method was 0.5%, and that the developed method would thus be suitable for practical analyses for the detection and quantification of MIR162.

Steady-State Computation of Constant Rotational Rate Dynamic Stability Derivatives

NASA Technical Reports Server (NTRS)

Park, Michael A.; Green, Lawrence L.

2000-01-01

Dynamic stability derivatives are essential to predicting the open and closed loop performance, stability, and controllability of aircraft. Computational determination of constant-rate dynamic stability derivatives (derivatives of aircraft forces and moments with respect to constant rotational rates) is currently performed indirectly with finite differencing of multiple time-accurate computational fluid dynamics solutions. Typical time-accurate solutions require excessive amounts of computational time to complete. Formulating Navier-Stokes (N-S) equations in a rotating noninertial reference frame and applying an automatic differentiation tool to the modified code has the potential for directly computing these derivatives with a single, much faster steady-state calculation. The ability to rapidly determine static and dynamic stability derivatives by computational methods can benefit multidisciplinary design methodologies and reduce dependency on wind tunnel measurements. The CFL3D thin-layer N-S computational fluid dynamics code was modified for this study to allow calculations on complex three-dimensional configurations with constant rotation rate components in all three axes. These CFL3D modifications also have direct application to rotorcraft and turbomachinery analyses. The modified CFL3D steady-state calculation is a new capability that showed excellent agreement with results calculated by a similar formulation. The application of automatic differentiation to CFL3D allows the static stability and body-axis rate derivatives to be calculated quickly and exactly.

Semi-quantitative methods yield greater inter- and intraobserver agreement than subjective methods for interpreting 99m technetium-hydroxymethylene-diphosphonate uptake in equine thoracic processi spinosi.

PubMed

van Zadelhoff, Claudia; Ehrle, Anna; Merle, Roswitha; Jahn, Werner; Lischer, Christoph

2018-05-09

Scintigraphy is a standard diagnostic method for evaluating horses with back pain due to suspected thoracic processus spinosus pathology. Lesion detection is based on subjective or semi-quantitative assessments of increased uptake. This retrospective, analytical study is aimed to compare semi-quantitative and subjective methods in the evaluation of scintigraphic images of the processi spinosi in the equine thoracic spine. Scintigraphic images of 20 Warmblood horses, presented for assessment of orthopedic conditions between 2014 and 2016, were included in the study. Randomized, blinded image evaluation was performed by 11 veterinarians using subjective and semi-quantitative methods. Subjective grading was performed for the analysis of red-green-blue and grayscale scintigraphic images, which were presented in full-size or as masked images. For the semi-quantitative assessment, observers placed regions of interest over each processus spinosus. The uptake ratio of each processus spinosus in comparison to a reference region of interest was determined. Subsequently, a modified semi-quantitative calculation was developed whereby only the highest counts-per-pixel for a specified number of pixels was processed. Inter- and intraobserver agreement was calculated using intraclass correlation coefficients. Inter- and intraobserver intraclass correlation coefficients were 41.65% and 71.39%, respectively, for the subjective image assessment. Additionally, a correlation between intraobserver agreement, experience, and grayscale images was identified. The inter- and intraobserver agreement was significantly increased when using semi-quantitative analysis (97.35% and 98.36%, respectively) or the modified semi-quantitative calculation (98.61% and 98.82%, respectively). The proposed modified semi-quantitative technique showed a higher inter- and intraobserver agreement when compared to other methods, which makes it a useful tool for the analysis of scintigraphic images. The association of the findings from this study with clinical and radiological examinations requires further investigation. © 2018 American College of Veterinary Radiology.

A practical method of I-131 thyroid cancer therapy dose optimization using estimated effective renal clearance.

PubMed

Howard, Brandon A; James, Olga G; Perkins, Jennifer M; Pagnanelli, Robert A; Borges-Neto, Salvador; Reiman, Robert E

2017-01-01

In thyroid cancer patients with renal impairment or other complicating factors, it is important to maximize I-131 therapy efficacy while minimizing bone marrow and lung damage. We developed a web-based calculator based on a modified Benua and Leeper method to calculate the maximum I-131 dose to reduce the risk of these toxicities, based on the effective renal clearance of I-123 as measured from two whole-body I-123 scans, performed at 0 and 24 h post-administration.

Renewable Decyl-alcohol Templated Synthesis of Si-Cu Core-Shell Nanocomposite

NASA Astrophysics Data System (ADS)

Salim, M. A.; >H Misran, S. Z.; Shah, N. N. H.; Razak, N. A. A.; >A Manap,

2013-06-01

Monodispersed silica spheres with particles size of ca. 450 nm were successfully synthesized using a modified Stöber method. The synthesized monodispersed silica spheres were successfully coated with copper using modified sol-gel method employing nonsurfactant surface modifiers and catalyst. A renewable palm oil based decyl-alcohol (C10) as nonsurfactant surface modifiers and catalyst were used to modify the silica surfaces prior to coating with copper. The X-ray diffraction patterns of Si-Cu core-shell exhibited a broad peak corresponding to amorphous silica networks and monoclinic CuO phase. It was found that samples modified in the presence of 1 ml catalyst exhibited homogeneous deposition. The surface area of core materials (SiO2) was at ca. 7.04 m2/g and Si-Cu core-shell was at ca. 8.21 m2/g. The band gap of samples prepared with and without catalyst was calculated to be ca. 2.45 eV and ca. 3.90 eV respectively based on the UV-vis absorption spectrum of the product.

Leak Detection and Location of Water Pipes Using Vibration Sensors and Modified ML Prefilter.

PubMed

Choi, Jihoon; Shin, Joonho; Song, Choonggeun; Han, Suyong; Park, Doo Il

2017-09-13

This paper proposes a new leak detection and location method based on vibration sensors and generalised cross-correlation techniques. Considering the estimation errors of the power spectral densities (PSDs) and the cross-spectral density (CSD), the proposed method employs a modified maximum-likelihood (ML) prefilter with a regularisation factor. We derive a theoretical variance of the time difference estimation error through summation in the discrete-frequency domain, and find the optimal regularisation factor that minimises the theoretical variance in practical water pipe channels. The proposed method is compared with conventional correlation-based techniques via numerical simulations using a water pipe channel model, and it is shown through field measurement that the proposed modified ML prefilter outperforms conventional prefilters for the generalised cross-correlation. In addition, we provide a formula to calculate the leak location using the time difference estimate when different types of pipes are connected.

Leak Detection and Location of Water Pipes Using Vibration Sensors and Modified ML Prefilter

PubMed Central

Shin, Joonho; Song, Choonggeun; Han, Suyong; Park, Doo Il

2017-01-01

This paper proposes a new leak detection and location method based on vibration sensors and generalised cross-correlation techniques. Considering the estimation errors of the power spectral densities (PSDs) and the cross-spectral density (CSD), the proposed method employs a modified maximum-likelihood (ML) prefilter with a regularisation factor. We derive a theoretical variance of the time difference estimation error through summation in the discrete-frequency domain, and find the optimal regularisation factor that minimises the theoretical variance in practical water pipe channels. The proposed method is compared with conventional correlation-based techniques via numerical simulations using a water pipe channel model, and it is shown through field measurement that the proposed modified ML prefilter outperforms conventional prefilters for the generalised cross-correlation. In addition, we provide a formula to calculate the leak location using the time difference estimate when different types of pipes are connected. PMID:28902154

Modified Mixed Lagrangian-Eulerian Method Based on Numerical Framework of MT3DMS on Cauchy Boundary.

PubMed

Suk, Heejun

2016-07-01

MT3DMS, a modular three-dimensional multispecies transport model, has long been a popular model in the groundwater field for simulating solute transport in the saturated zone. However, the method of characteristics (MOC), modified MOC (MMOC), and hybrid MOC (HMOC) included in MT3DMS did not treat Cauchy boundary conditions in a straightforward or rigorous manner, from a mathematical point of view. The MOC, MMOC, and HMOC regard the Cauchy boundary as a source condition. For the source, MOC, MMOC, and HMOC calculate the Lagrangian concentration by setting it equal to the cell concentration at an old time level. However, the above calculation is an approximate method because it does not involve backward tracking in MMOC and HMOC or allow performing forward tracking at the source cell in MOC. To circumvent this problem, a new scheme is proposed that avoids direct calculation of the Lagrangian concentration on the Cauchy boundary. The proposed method combines the numerical formulations of two different schemes, the finite element method (FEM) and the Eulerian-Lagrangian method (ELM), into one global matrix equation. This study demonstrates the limitation of all MT3DMS schemes, including MOC, MMOC, HMOC, and a third-order total-variation-diminishing (TVD) scheme under Cauchy boundary conditions. By contrast, the proposed method always shows good agreement with the exact solution, regardless of the flow conditions. Finally, the successful application of the proposed method sheds light on the possible flexibility and capability of the MT3DMS to deal with the mass transport problems of all flow regimes. © 2016, National Ground Water Association.

Combining the modified Skyrme-like model and the local density approximation to determine the symmetry energy of nuclear matter

NASA Astrophysics Data System (ADS)

Liu, Jian; Ren, Zhongzhou; Xu, Chang

2018-07-01

Combining the modified Skyrme-like model and the local density approximation model, the slope parameter L of symmetry energy is extracted from the properties of finite nuclei with an improved iterative method. The calculations of the iterative method are performed within the framework of the spherical symmetry. By choosing 200 neutron rich nuclei on 25 isotopic chains as candidates, the slope parameter is constrained to be 50 MeV < L < 62 MeV. The validity of this method is examined by the properties of finite nuclei. Results show that reasonable descriptions on the properties of finite nuclei and nuclear matter can be obtained together.

Full-field stress determination in photoelasticity with phase shifting technique

NASA Astrophysics Data System (ADS)

Guo, Enhai; Liu, Yonggang; Han, Yongsheng; Arola, Dwayne; Zhang, Dongsheng

2018-04-01

Photoelasticity is an effective method for evaluating the stress and its spatial variations within a stressed body. In the present study, a method to determine the stress distribution by means of phase shifting and a modified shear-difference is proposed. First, the orientation of the first principal stress and the retardation between the principal stresses are determined in the full-field through phase shifting. Then, through bicubic interpolation and derivation of a modified shear-difference method, the internal stress is calculated from the point with a free boundary along its normal direction. A method to reduce integration error in the shear difference scheme is proposed and compared to the existing methods; the integration error is reduced when using theoretical photoelastic parameters to calculate the stress component with the same points. Results show that when the value of Δx/Δy approaches one, the error is minimum, and although the interpolation error is inevitable, it has limited influence on the accuracy of the result. Finally, examples are presented for determining the stresses in a circular plate and ring subjected to diametric loading. Results show that the proposed approach provides a complete solution for determining the full-field stresses in photoelastic models.

An improvement to the ligand optimisation method (LOM) for measuring the apparent dissociation constant and ligand purity in Ca2+ and Mg2+ buffer solutions.

PubMed

McGuigan, John A S; Kay, James W; Elder, Hugh Y

2014-01-01

In Ca(2+)/Mg(2+) buffers the calculated ionised concentrations ([X(2+)]) can vary by up to a factor of seven. Since there are no defined standards it is impossible to check calculated [X(2+)], making measurement essential. The ligand optimisation method (LOM) is an accurate method to measure [X(2+)] in Ca(2+)/Mg(2+) buffers; independent estimation of ligand purity extends the method to pK(/) < 4. To simplify calculation, Excel programs ALE and AEC were compiled for LOM and its extension. This paper demonstrates that the slope of the electrode in the pX range 2.000-3.301 deviates from Nernstian behaviour as it depends on the value of the lumped interference, Σ. ALE was modified to include this effect; this modified program SALE, and the programs ALE and AEC were used on simulated data for Ca(2+)-EGTA and Mg(2+)-ATP buffers, to calculate electrode and buffer characteristics as a function of Σ. Ca(2+)-electrodes have a Σ < 10(-6) mol/l and there was no difference amongst the three methods. The Σ for Mg(2+)-electrodes lies between 10(-5) and 1.5 (∗) 10(-5) mol/l and calculated [Mg(2+)] with ALE were around 3% less than the true value. SALE and AEC correctly predicted [Mg(2+)]. SALE was used to recalculate K(/) and pK(/) on measured data for Ca(2+)-EGTA and Mg(2+)-EDTA buffers. These results demonstrated that it is pK(/) that is normally distributed. Until defined standards are available, [X(2+)] in Ca(2+)/Mg(2+) buffers have to be measured. The most appropriate method is to use Ca(2+)/Mg(2) electrodes combined with the Excel programs SALE or AEC. Copyright © 2014 Elsevier Ltd. All rights reserved.

Buckling analysis of non-prismatic columns based on modified vibration modes

NASA Astrophysics Data System (ADS)

Rahai, A. R.; Kazemi, S.

2008-10-01

In this paper, a new procedure is formulated for the buckling analysis of tapered column members. The calculation of the buckling loads was carried out by using modified vibrational mode shape (MVM) and energy method. The change of stiffness within a column is characterized by introducing a tapering index. It is shown that, the changes in the vibrational mode shapes of a tapered column can be represented by considering a linear combination of various modes of uniform-section columns. As a result, by making use of these modified mode shapes (MVM) and applying the principle of stationary total potential energy, the buckling load of tapered columns can be obtained. Several numerical examples on tapered columns demonstrate the accuracy and efficiency of the proposed analytical method.

Analysis of 3D poroelastodynamics using BEM based on modified time-step scheme

NASA Astrophysics Data System (ADS)

Igumnov, L. A.; Petrov, A. N.; Vorobtsov, I. V.

2017-10-01

The development of 3d boundary elements modeling of dynamic partially saturated poroelastic media using a stepping scheme is presented in this paper. Boundary Element Method (BEM) in Laplace domain and the time-stepping scheme for numerical inversion of the Laplace transform are used to solve the boundary value problem. The modified stepping scheme with a varied integration step for quadrature coefficients calculation using the symmetry of the integrand function and integral formulas of Strongly Oscillating Functions was applied. The problem with force acting on a poroelastic prismatic console end was solved using the developed method. A comparison of the results obtained by the traditional stepping scheme with the solutions obtained by this modified scheme shows that the computational efficiency is better with usage of combined formulas.

Engineering calculations for communications satellite systems planning

NASA Technical Reports Server (NTRS)

Walton, E.; Aebker, E.; Mata, F.; Reilly, C.

1991-01-01

The final phase of a satellite synthesis project is described. Several methods for generating satellite positionings with improved aggregate carrier to interference characteristics were studied. Two general methods for modifying required separation values are presented. Also, two methods for improving aggregate carrier to interference (C/I) performance of given satellite synthesis solutions are presented. A perturbation of the World Administrative Radio Conference (WARC) synthesis is presented.

DSMC Simulations of Blunt Body Flows for Mars Entries: Mars Pathfinder and Mars Microprobe Capsules

NASA Technical Reports Server (NTRS)

Moss, James N.; Wilmoth, Richard G.; Price, Joseph M.

1997-01-01

The hypersonic transitional flow aerodynamics of the Mars Pathfinder and Mars Microprobe capsules are simulated with the direct simulation Monte Carlo method. Calculations of axial, normal, and static pitching coefficients were obtained over an angle of attack range comparable to actual flight requirements. Comparisons are made with modified Newtonian and free-molecular-flow calculations. Aerothermal results were also obtained for zero incidence entry conditions.

Incidences from modifications of the computational methods of the psophic index

NASA Technical Reports Server (NTRS)

Francois, J.

1981-01-01

In France, the level of annoyance in areas around airports is represented by the psyphic index N. Various modifications were proposed in the method of calculating this indexing order to improve the index as an annoyance indicator. The quality of the modified N index as a prognosis index for annoyance caused by aircraft noise is included.

NDVI, scale invariance and the modifiable areal unit problem: An assessment of vegetation in the Adelaide Parklands.

PubMed

Nouri, Hamideh; Anderson, Sharolyn; Sutton, Paul; Beecham, Simon; Nagler, Pamela; Jarchow, Christopher J; Roberts, Dar A

2017-04-15

This research addresses the question as to whether or not the Normalised Difference Vegetation Index (NDVI) is scale invariant (i.e. constant over spatial aggregation) for pure pixels of urban vegetation. It has been long recognized that there are issues related to the modifiable areal unit problem (MAUP) pertaining to indices such as NDVI and images at varying spatial resolutions. These issues are relevant to using NDVI values in spatial analyses. We compare two different methods of calculation of a mean NDVI: 1) using pixel values of NDVI within feature/object boundaries and 2) first calculating the mean red and mean near-infrared across all feature pixels and then calculating NDVI. We explore the nature and magnitude of these differences for images taken from two sensors, a 1.24m resolution WorldView-3 and a 0.1m resolution digital aerial image. We apply these methods over an urban park located in the Adelaide Parklands of South Australia. We demonstrate that the MAUP is not an issue for calculation of NDVI within a sensor for pure urban vegetation pixels. This may prove useful for future rule-based monitoring of the ecosystem functioning of green infrastructure. Copyright © 2017 Elsevier B.V. All rights reserved.

Study of the interaction of 6-mercaptopurine with protein by microdialysis coupled with LC and electrochemical detection based on functionalized multi-wall carbon nanotubes modified electrode.

PubMed

Cao, Xu-Ni; Lin, Li; Zhou, Yu-Yan; Zhang, Wen; Shi, Guo-Yue; Yamamoto, Katsunobu; Jin, Li-Tong

2003-07-14

Microdialysis sampling coupled with liquid chromatography and electrochemical detection (LC-ECD) was developed and applied to study the interaction of 6-Mercaptopurine (6-MP) with bovine serum albumin (BSA). In the LC-ECD, the multi-wall carbon nanotubes fuctionalized with carboxylic groups modified electrode (MWNT-COOH CME) was used as the working electrode for the determination of 6-MP. The results indicated that this chemically modified electrode (CME) exhibited efficiently electrocatalytic oxidation for 6-MP with relatively high sensitivity, stability and long-life. The peak currents of 6-MP were linear to its concentrations ranging from 4.0 x 10(-7) to 1.0 x 10(-4) mol l(-1) with the calculated detection limit (S/N = 3) of 2.0 x 10(-7) mol l(-1). The method had been successfully applied to assess the association constant (K) and the number of the binding sites (n) on a BSA molecular, which calculated by Scatchard equation, were 3.97 x 10(3) mol(-1) l and 1.51, respectively. This method provided a fast, sensible and simple technique for the study of drug-protein interactions.

A program for calculating load coefficient matrices utilizing the force summation method, L218 (LOADS). Volume 1: Engineering and usage

NASA Technical Reports Server (NTRS)

Miller, R. D.; Anderson, L. R.

1979-01-01

The LOADS program L218, a digital computer program that calculates dynamic load coefficient matrices utilizing the force summation method, is described. The load equations are derived for a flight vehicle in straight and level flight and excited by gusts and/or control motions. In addition, sensor equations are calculated for use with an active control system. The load coefficient matrices are calculated for the following types of loads: translational and rotational accelerations, velocities, and displacements; panel aerodynamic forces; net panel forces; shears and moments. Program usage and a brief description of the analysis used are presented. A description of the design and structure of the program to aid those who will maintain and/or modify the program in the future is included.

The use of the modified Cholesky decomposition in divergence and classification calculations

NASA Technical Reports Server (NTRS)

Van Rooy, D. L.; Lynn, M. S.; Snyder, C. H.

1973-01-01

This report analyzes the use of the modified Cholesky decomposition technique as applied to the feature selection and classification algorithms used in the analysis of remote sensing data (e.g., as in LARSYS). This technique is approximately 30% faster in classification and a factor of 2-3 faster in divergence, as compared with LARSYS. Also numerical stability and accuracy are slightly improved. Other methods necessary to deal with numerical stability problems are briefly discussed.

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

PubMed

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

Estimation of Regional-Scale Actual Evapotranspiration in Okayama prefecture in Japan using Complementary Relationship

NASA Astrophysics Data System (ADS)

Moroizumi, T.; Yamamoto, M.; Miura, T.

2008-12-01

It is important to estimate accurately a water balance in watershed for proposing a reuse of water resources and a proper settlement of water utilization. Evapotranspiration (ET) is an important factor of water balance. Therefore, it is needed to estimate accurately the actual ET. The objective of this study is to estimate accurately monthly actual ET in Yoshii, Asahi, and Takahashi River watersheds in Okayama prefecture from 1999 to 2000. The monthly actual ET was calculated by a Morton and a modified Brutsaert and Stricker (B&S) method, using Automated Meteorological Data Acquisition Systems (AMeDAS) in the basin. The actual ET was estimated using land covers which were classified in 11 categories. The land covers includes the effects of albedo. The actual ET was related to the elevation at each AMeDAS station. Using this relationship, the actual ET at the 1 or 5 km grid-interval mesh in the basin was calculated, and finally, the distribution of actual ET was mapped. The monthly ET estimated by the modified B&S method were smaller than that by Morton method which showed a same tendency as the Penman potential ET (PET). The annual values of Morton"fs ET, modified B&S"fs ET, and PET were estimated as 796, 645, and 800 mm, respectively. The ET by the modified B&S was larger in hilly and mountainous areas than in settlement or city. In general, it was a reasonable result because city or settlement areas were covered with concrete and asphalt and the ET was controlled.

[A computer tomography assisted method for the automatic detection of region of interest in dynamic kidney images].

PubMed

Jing, Xueping; Zheng, Xiujuan; Song, Shaoli; Liu, Kai

2017-12-01

Glomerular filtration rate (GFR), which can be estimated by Gates method with dynamic kidney single photon emission computed tomography (SPECT) imaging, is a key indicator of renal function. In this paper, an automatic computer tomography (CT)-assisted detection method of kidney region of interest (ROI) is proposed to achieve the objective and accurate GFR calculation. In this method, the CT coronal projection image and the enhanced SPECT synthetic image are firstly generated and registered together. Then, the kidney ROIs are delineated using a modified level set algorithm. Meanwhile, the background ROIs are also obtained based on the kidney ROIs. Finally, the value of GFR is calculated via Gates method. Comparing with the clinical data, the GFR values estimated by the proposed method were consistent with the clinical reports. This automatic method can improve the accuracy and stability of kidney ROI detection for GFR calculation, especially when the kidney function has been severely damaged.

Study of high-performance canonical molecular orbitals calculation for proteins

NASA Astrophysics Data System (ADS)

Hirano, Toshiyuki; Sato, Fumitoshi

2017-11-01

The canonical molecular orbital (CMO) calculation can help to understand chemical properties and reactions in proteins. However, it is difficult to perform the CMO calculation of proteins because of its self-consistent field (SCF) convergence problem and expensive computational cost. To certainly obtain the CMO of proteins, we work in research and development of high-performance CMO applications and perform experimental studies. We have proposed the third-generation density-functional calculation method of calculating the SCF, which is more advanced than the FILE and direct method. Our method is based on Cholesky decomposition for two-electron integrals calculation and the modified grid-free method for the pure-XC term evaluation. By using the third-generation density-functional calculation method, the Coulomb, the Fock-exchange, and the pure-XC terms can be given by simple linear algebraic procedure in the SCF loop. Therefore, we can expect to get a good parallel performance in solving the SCF problem by using a well-optimized linear algebra library such as BLAS on the distributed memory parallel computers. The third-generation density-functional calculation method is implemented to our program, ProteinDF. To achieve computing electronic structure of the large molecule, not only overcoming expensive computation cost and also good initial guess for safe SCF convergence are required. In order to prepare a precise initial guess for the macromolecular system, we have developed the quasi-canonical localized orbital (QCLO) method. The QCLO has the characteristics of both localized and canonical orbital in a certain region of the molecule. We have succeeded in the CMO calculations of proteins by using the QCLO method. For simplified and semi-automated calculation of the QCLO method, we have also developed a Python-based program, QCLObot.

Two innovative pore pressure calculation methods for shallow deep-water formations

NASA Astrophysics Data System (ADS)

Deng, Song; Fan, Honghai; Liu, Yuhan; He, Yanfeng; Zhang, Shifeng; Yang, Jing; Fu, Lipei

2017-11-01

There are many geological hazards in shallow formations associated with oil and gas exploration and development in deep-water settings. Abnormal pore pressure can lead to water flow and gas and gas hydrate accumulations, which may affect drilling safety. Therefore, it is of great importance to accurately predict pore pressure in shallow deep-water formations. Experience over previous decades has shown, however, that there are not appropriate pressure calculation methods for these shallow formations. Pore pressure change is reflected closely in log data, particularly for mudstone formations. In this paper, pore pressure calculations for shallow formations are highlighted, and two concrete methods using log data are presented. The first method is modified from an E. Philips test in which a linear-exponential overburden pressure model is used. The second method is a new pore pressure method based on P-wave velocity that accounts for the effect of shallow gas and shallow water flow. Afterwards, the two methods are validated using case studies from two wells in the Yingqiong basin. Calculated results are compared with those obtained by the Eaton method, which demonstrates that the multi-regression method is more suitable for quick prediction of geological hazards in shallow layers.

DYNGEN: A program for calculating steady-state and transient performance of turbojet and turbofan engines

NASA Technical Reports Server (NTRS)

Sellers, J. F.; Daniele, C. J.

1975-01-01

The DYNGEN, a digital computer program for analyzing the steady state and transient performance of turbojet and turbofan engines, is described. The DYNGEN is based on earlier computer codes (SMOTE, GENENG, and GENENG 2) which are capable of calculating the steady state performance of turbojet and turbofan engines at design and off-design operating conditions. The DYNGEN has the combined capabilities of GENENG and GENENG 2 for calculating steady state performance; to these the further capability for calculating transient performance was added. The DYNGEN can be used to analyze one- and two-spool turbojet engines or two- and three-spool turbofan engines without modification to the basic program. A modified Euler method is used by DYNGEN to solve the differential equations which model the dynamics of the engine. This new method frees the programmer from having to minimize the number of equations which require iterative solution. As a result, some of the approximations normally used in transient engine simulations can be eliminated. This tends to produce better agreement when answers are compared with those from purely steady state simulations. The modified Euler method also permits the user to specify large time steps (about 0.10 sec) to be used in the solution of the differential equations. This saves computer execution time when long transients are run. Examples of the use of the program are included, and program results are compared with those from an existing hybrid-computer simulation of a two-spool turbofan.

An S N Algorithm for Modern Architectures

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

Baker, Randal Scott

2016-08-29

LANL discrete ordinates transport packages are required to perform large, computationally intensive time-dependent calculations on massively parallel architectures, where even a single such calculation may need many months to complete. While KBA methods scale out well to very large numbers of compute nodes, we are limited by practical constraints on the number of such nodes we can actually apply to any given calculation. Instead, we describe a modified KBA algorithm that allows realization of the reductions in solution time offered by both the current, and future, architectural changes within a compute node.

Method and system for managing power grid data

DOEpatents

Yin, Jian; Akyol, Bora A.; Gorton, Ian

2015-11-10

A system and method of managing time-series data for smart grids is disclosed. Data is collected from a plurality of sensors. An index is modified for a newly created block. A one disk operation per read or write is performed. The one disk operation per read includes accessing and looking up the index to locate the data without movement of an arm of the disk, and obtaining the data. The one disk operation per write includes searching the disk for free space, calculating an offset, modifying the index, and writing the data contiguously into a block of the disk the index points to.

Application of improved Vogel’s approximation method in minimization of rice distribution costs of Perum BULOG

NASA Astrophysics Data System (ADS)

Nahar, J.; Rusyaman, E.; Putri, S. D. V. E.

2018-03-01

This research was conducted at Perum BULOG Sub-Divre Medan which is the implementing institution of Raskin program for several regencies and cities in North Sumatera. Raskin is a program of distributing rice to the poor. In order to minimize rice distribution costs then rice should be allocated optimally. The method used in this study consists of the Improved Vogel Approximation Method (IVAM) to analyse the initial feasible solution, and Modified Distribution (MODI) to test the optimum solution. This study aims to determine whether the IVAM method can provide savings or cost efficiency of rice distribution. From the calculation with IVAM obtained the optimum cost is lower than the company's calculation of Rp945.241.715,5 while the cost of the company's calculation of Rp958.073.750,40. Thus, the use of IVAM can save rice distribution costs of Rp12.832.034,9.

Inclusion of exact exchange in the noniterative partial-differential-equation method of electron-molecule scattering - Application to e-N2

NASA Technical Reports Server (NTRS)

Weatherford, C. A.; Onda, K.; Temkin, A.

1985-01-01

The noniterative partial-differential-equation (PDE) approach to electron-molecule scattering of Onda and Temkin (1983) is modified to account for the effects of exchange explicitly. The exchange equation is reduced to a set of inhomogeneous equations containing no integral terms and solved noniteratively in a difference form; a method for propagating the solution to large values of r is described; the changes in the polarization potential of the original PDE method required by the inclusion of exact static exchange are indicated; and the results of computations for e-N2 scattering in the fixed-nuclei approximation are presented in tables and graphs and compared with previous calculations and experimental data. Better agreement is obtained using the modified PDE method.

Feasibility of combining linear theory and impact theory methods for the analysis and design of high speed configurations

NASA Technical Reports Server (NTRS)

Brooke, D.; Vondrasek, D. V.

1978-01-01

The aerodynamic influence coefficients calculated using an existing linear theory program were used to modify the pressures calculated using impact theory. Application of the combined approach to several wing-alone configurations shows that the combined approach gives improved predictions of the local pressure and loadings over either linear theory alone or impact theory alone. The approach not only removes most of the short-comings of the individual methods, as applied in the Mach 4 to 8 range, but also provides the basis for an inverse design procedure applicable to high speed configurations.

Extension of modified power method to two-dimensional problems

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

Zhang, Peng; Ulsan National Institute of Science and Technology, 50 UNIST-gil, Ulsan 44919; Lee, Hyunsuk

2016-09-01

In this study, the generalized modified power method was extended to two-dimensional problems. A direct application of the method to two-dimensional problems was shown to be unstable when the number of requested eigenmodes is larger than a certain problem dependent number. The root cause of this instability has been identified as the degeneracy of the transfer matrix. In order to resolve this instability, the number of sub-regions for the transfer matrix was increased to be larger than the number of requested eigenmodes; and a new transfer matrix was introduced accordingly which can be calculated by the least square method. Themore » stability of the new method has been successfully demonstrated with a neutron diffusion eigenvalue problem and the 2D C5G7 benchmark problem. - Graphical abstract:.« less

Modified Bloch equations and spectral hole burning in solids

NASA Astrophysics Data System (ADS)

Asadullina, N. Ya; Asadullin, T. Ya; Asadullin, Ya Ya

2001-06-01

On the grounds of Bloch equations modified by taking into account the power dependence of the dispersion and damping parameters, we give general expressions for hole shapes burnt in the absorption and polarization spectra of the two-level systems. The general expressions are used for detailed numerical calculations of the hole shapes and hole widths in a concrete paramagnetic system (quartz with [AlO4]0 centres). This system earlier was studied experimentally and theoretically through the transient nutation and free induction decay methods. The results on the hole width in our modified-Bloch-equations model are in good qualitative agreement with the FID data.

Sensitive electrochemical detection of dopamine with a DNA/graphene bi-layer modified carbon ionic liquid electrode.

PubMed

Wang, Xiaofeng; You, Zheng; Sha, Hailiang; Cheng, Yong; Zhu, Huanhuan; Sun, Wei

2014-10-01

A DNA and graphene (GR) bi-layer modified carbon ionic liquid electrode (CILE) was fabricated by an electrodeposition method. GR nanosheets were electrodeposited on the surface of CILE at the potential of -1.3 V and then DNA was further deposited at the potential of +0.5 V on GR modified CILE. Electrochemical performances of the fabricated DNA/GR/CILE were carefully investigated. Then electrochemical behaviors of dopamine (DA) on the modified electrode were studied with the calculated electrochemical parameters. Under the optimized conditions, a linear relationship between the oxidation peak current and the concentration of DA was obtained in the range from 0.1 μmol/L to 1.0 mmol/L with a detection limit of 0.027 μmol/L (3σ). The modified electrode exhibited excellent reproducibility, repeatability, stability, validation and robustness for the electrochemical detection of DA. The proposed method was further applied to the DA injection solution and human urine samples determination with satisfactory results. Copyright © 2014 Elsevier B.V. All rights reserved.

A vortex wake capturing method for potential flow calculations

NASA Technical Reports Server (NTRS)

Murman, E. M.; Stremel, P. M.

1982-01-01

A method is presented for modifying finite difference solutions of the potential equation to include the calculation of non-planar vortex wake features. The approach is an adaptation of Baker's 'cloud in cell' algorithm developed for the stream function-vorticity equations. The vortex wake is tracked in a Lagrangian frame of reference as a group of discrete vortex filaments. These are distributed to the Eulerian mesh system on which the velocity is calculated by a finite difference solution of the potential equation. An artificial viscosity introduced by the finite difference equations removes the singular nature of the vortex filaments. Computed examples are given for the two-dimensional time dependent roll-up of vortex wakes generated by wings with different spanwise loading distributions.

Modified Method of Adaptive Artificial Viscosity for Solution of Gas Dynamics Problems on Parallel Computer Systems

NASA Astrophysics Data System (ADS)

Popov, Igor; Sukov, Sergey

2018-02-01

A modification of the adaptive artificial viscosity (AAV) method is considered. This modification is based on one stage time approximation and is adopted to calculation of gasdynamics problems on unstructured grids with an arbitrary type of grid elements. The proposed numerical method has simplified logic, better performance and parallel efficiency compared to the implementation of the original AAV method. Computer experiments evidence the robustness and convergence of the method to difference solution.

Improved Formula for the Stress Intensity Factor of Semi-Elliptical Surface Cracks in Welded Joints under Bending Stress

PubMed Central

Peng, Yang; Wu, Chao; Zheng, Yifu; Dong, Jun

2017-01-01

Welded joints are prone to fatigue cracking with the existence of welding defects and bending stress. Fracture mechanics is a useful approach in which the fatigue life of the welded joint can be predicted. The key challenge of such predictions using fracture mechanics is how to accurately calculate the stress intensity factor (SIF). An empirical formula for calculating the SIF of welded joints under bending stress was developed by Baik, Yamada and Ishikawa based on the hybrid method. However, when calculating the SIF of a semi-elliptical crack, this study found that the accuracy of the Baik-Yamada formula was poor when comparing the benchmark results, experimental data and numerical results. The reasons for the reduced accuracy of the Baik-Yamada formula were identified and discussed in this paper. Furthermore, a new correction factor was developed and added to the Baik-Yamada formula by using theoretical analysis and numerical regression. Finally, the predictions using the modified Baik-Yamada formula were compared with the benchmark results, experimental data and numerical results. It was found that the accuracy of the modified Baik-Yamada formula was greatly improved. Therefore, it is proposed that this modified formula is used to conveniently and accurately calculate the SIF of semi-elliptical cracks in welded joints under bending stress. PMID:28772527

The gravitational wave stress–energy (pseudo)-tensor in modified gravity

NASA Astrophysics Data System (ADS)

Saffer, Alexander; Yunes, Nicolás; Yagi, Kent

2018-03-01

The recent detections of gravitational waves by the advanced LIGO and Virgo detectors open up new tests of modified gravity theories in the strong-field and dynamical, extreme gravity regime. Such tests rely sensitively on the phase evolution of the gravitational waves, which is controlled by the energy–momentum carried by such waves out of the system. We here study four different methods for finding the gravitational wave stress–energy pseudo-tensor in gravity theories with any combination of scalar, vector, or tensor degrees of freedom. These methods rely on the second variation of the action under short-wavelength averaging, the second perturbation of the field equations in the short-wavelength approximation, the construction of an energy complex leading to a Landau–Lifshitz tensor, and the use of Noether’s theorem in field theories about a flat background. We apply these methods in general relativity, Jordan–Fierz–Brans–Dicky theoy, and Einstein-Æther theory to find the gravitational wave stress–energy pseudo-tensor and calculate the rate at which energy and linear momentum is carried away from the system. The stress–energy tensor and the rate of linear momentum loss in Einstein-Æther theory are presented here for the first time. We find that all methods yield the same rate of energy loss, although the stress–energy pseudo-tensor can be functionally different. We also find that the Noether method yields a stress–energy tensor that is not symmetric or gauge-invariant, and symmetrization via the Belinfante procedure does not fix these problems because this procedure relies on Lorentz invariance, which is spontaneously broken in Einstein-Æther theory. The methods and results found here will be useful for the calculation of predictions in modified gravity theories that can then be contrasted with observations.

Concerning an application of the method of least squares with a variable weight matrix

NASA Technical Reports Server (NTRS)

Sukhanov, A. A.

1979-01-01

An estimate of a state vector for a physical system when the weight matrix in the method of least squares is a function of this vector is considered. An iterative procedure is proposed for calculating the desired estimate. Conditions for the existence and uniqueness of the limit of this procedure are obtained, and a domain is found which contains the limit estimate. A second method for calculating the desired estimate which reduces to the solution of a system of algebraic equations is proposed. The question of applying Newton's method of tangents to solving the given system of algebraic equations is considered and conditions for the convergence of the modified Newton's method are obtained. Certain properties of the estimate obtained are presented together with an example.

Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

NASA Astrophysics Data System (ADS)

Phifer, Jeremy R.; Cox, Courtney E.; da Silva, Larissa Ferreira; Nogueira, Gabriel Gonçalves; Barbosa, Ana Karolyne Pereira; Ley, Ryan T.; Bozada, Samantha M.; O'Loughlin, Elizabeth J.; Paluch, Andrew S.

2017-06-01

Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here SMD or SM8, can be used to predict parameters for the MOdified Separation of Cohesive Energy Density (MOSCED) method. The method is applied to the solutes naphthalene, anthracene, phenanthrene, pyrene and dibenzothiophene, compounds of interested to the petroleum industry and for environmental remediation. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. Comparing to a total of 422 non-aqueous and 193 aqueous experimental solubilities, we find the proposed method is able to well correlate the data. The use of MOSCED is additionally advantageous as it is a solubility parameter-based method useful for intuitive solvent selection and formulation.

Biosensing applications of titanium dioxide coated graphene modified disposable electrodes.

PubMed

Kuralay, Filiz; Tunç, Selma; Bozduman, Ferhat; Oksuz, Lutfi; Oksuz, Aysegul Uygun

2016-11-01

In the present work, preparation of titanium dioxide coated graphene (TiO2/graphene) and the use of this nanocomposite modified electrode for electrochemical biosensing applications were detailed. The nanocomposite was prepared with radio frequency (rf) rotating plasma method which serves homogeneous distribution of TiO2 onto graphene. TiO2/graphene was characterized with scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS) and X-ray diffraction (XRD) analysis. Then, this nanocomposite was dissolved in phosphate buffer solution (pH 7.4) and modified onto disposable pencil graphite electrode (PGE) by dip coating for the investigation of the biosensing properties of the prepared electrode. TiO2/graphene modified PGE was characterized with SEM, EDS and cyclic voltammetry (CV). The sensor properties of the obtained surface were examined for DNA and DNA-drug interaction. The detection limit was calculated as 1.25mgL(-1) (n=3) for double-stranded DNA (dsDNA). RSD% was calculated as 2.4% for three successive determinations at 5mgL(-1) dsDNA concentration. Enhanced results were obtained compared to the ones obtained with graphene and unmodified (bare) electrodes. Copyright © 2016 Elsevier B.V. All rights reserved.

Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.

Calculation of power spectrums from digital time series with missing data points

NASA Technical Reports Server (NTRS)

Murray, C. W., Jr.

1980-01-01

Two algorithms are developed for calculating power spectrums from the autocorrelation function when there are missing data points in the time series. Both methods use an average sampling interval to compute lagged products. One method, the correlation function power spectrum, takes the discrete Fourier transform of the lagged products directly to obtain the spectrum, while the other, the modified Blackman-Tukey power spectrum, takes the Fourier transform of the mean lagged products. Both techniques require fewer calculations than other procedures since only 50% to 80% of the maximum lags need be calculated. The algorithms are compared with the Fourier transform power spectrum and two least squares procedures (all for an arbitrary data spacing). Examples are given showing recovery of frequency components from simulated periodic data where portions of the time series are missing and random noise has been added to both the time points and to values of the function. In addition the methods are compared using real data. All procedures performed equally well in detecting periodicities in the data.

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

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP.more » Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.« less

Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.

PubMed

Tran, Fabien; Blaha, Peter

2017-05-04

Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid functionals or methods like GW. We present an exhaustive comparison of semilocal exchange-correlation potentials for band gap calculations on a large test set of solids, and particular attention is paid to the potential HLE16 proposed by Verma and Truhlar. It is shown that the most accurate potential is the modified Becke-Johnson potential, which, most noticeably, is much more accurate than all other semilocal potentials for strongly correlated systems. This can be attributed to its additional dependence on the kinetic energy density. It is also shown that the modified Becke-Johnson potential is at least as accurate as the hybrid functionals and more reliable for solids with large band gaps.

Power Calculations and Placebo Effect for Future Clinical Trials in Progressive Supranuclear Palsy

PubMed Central

Stamelou, Maria; Schöpe, Jakob; Wagenpfeil, Stefan; Ser, Teodoro Del; Bang, Jee; Lobach, Iryna Y.; Luong, Phi; Respondek, Gesine; Oertel, Wolfgang H.; Boxer, Adam L.; Höglinger, Günter U.

2016-01-01

Background Two recent randomized, placebo-controlled trials of putative disease-modifying agents (davunetide, tideglusib) in progressive supranuclear palsy (PSP) failed to show efficacy, but generated data relevant for future trials. Methods We provide sample size calculations based on data collected in 187 PSP patients assigned to placebo in these trials. A placebo effect was calculated. Results The total PSP-Rating Scale required the least number of patients per group (N = 51) to detect a 50% change in the 1-year progression and 39 when including patients with ≤ 5 years disease duration. The Schwab and England Activities of Daily Living required 70 patients per group and was highly correlated with the PSP-Rating Scale. A placebo effect was not detected in these scales. Conclusions We propose the 1-year PSP-Rating Scale score change as the single primary readout in clinical neuroprotective or disease-modifying trials. The Schwab and England Activities of Daily Living could be used as a secondary outcome. PMID:26948290

Updating Financial Ratios: Seeking Greater Understanding, Precision, and Practicality.

ERIC Educational Resources Information Center

Jenny, Hans H.; Minter, W. John

1993-01-01

Modifications to current methods of calculating and reporting financial ratios are outlined for college managers. The modified ratios, felt to be more realistic, are illustrated with applications in three areas: (1) student revenues; (2) endowment and other investment income; and (3) public and private gifts, grants, and contracts revenue. (MSE)

Shape sensitivity analysis of flutter response of a laminated wing

NASA Technical Reports Server (NTRS)

Bergen, Fred D.; Kapania, Rakesh K.

1988-01-01

A method is presented for calculating the shape sensitivity of a wing aeroelastic response with respect to changes in geometric shape. Yates' modified strip method is used in conjunction with Giles' equivalent plate analysis to predict the flutter speed, frequency, and reduced frequency of the wing. Three methods are used to calculate the sensitivity of the eigenvalue. The first method is purely a finite difference calculation of the eigenvalue derivative directly from the solution of the flutter problem corresponding to the two different values of the shape parameters. The second method uses an analytic expression for the eigenvalue sensitivities of a general complex matrix, where the derivatives of the aerodynamic, mass, and stiffness matrices are computed using a finite difference approximation. The third method also uses an analytic expression for the eigenvalue sensitivities, but the aerodynamic matrix is computed analytically. All three methods are found to be in good agreement with each other. The sensitivities of the eigenvalues were used to predict the flutter speed, frequency, and reduced frequency. These approximations were found to be in good agreement with those obtained using a complete reanalysis.

Methyl group dynamics in paracetamol and acetanilide: probing the static properties of intermolecular hydrogen bonds formed by peptide groups

NASA Astrophysics Data System (ADS)

Johnson, M. R.; Prager, M.; Grimm, H.; Neumann, M. A.; Kearley, G. J.; Wilson, C. C.

1999-06-01

Measurements of tunnelling and librational excitations for the methyl group in paracetamol and tunnelling excitations for the methyl group in acetanilide are reported. In both cases, results are compared with molecular mechanics calculations, based on the measured low temperature crystal structures, which follow an established recipe. Agreement between calculated and measured methyl group observables is not as good as expected and this is attributed to the presence of comprehensive hydrogen bond networks formed by the peptide groups. Good agreement is obtained with a periodic quantum chemistry calculation which uses density functional methods, these calculations confirming the validity of the one-dimensional rotational model used and the crystal structures. A correction to the Coulomb contribution to the rotational potential in the established recipe using semi-emipircal quantum chemistry methods, which accommodates the modified charge distribution due to the hydrogen bonds, is investigated.

Application of graphene-ionic liquid-chitosan composite-modified carbon molecular wire electrode for the sensitive determination of adenosine-5'-monophosphate.

PubMed

Shi, Fan; Gong, Shixing; Xu, Li; Zhu, Huanhuan; Sun, Zhenfan; Sun, Wei

2013-12-01

In this paper, a graphene (GR) ionic liquid (IL) 1-octyl-3-methylimidazolium hexafluorophosphate and chitosan composite-modified carbon molecular wire electrode (CMWE) was fabricated by a drop-casting method and further applied to the sensitive electrochemical detection of adenosine-5'-monophosphate (AMP). CMWE was prepared with diphenylacetylene (DPA) as the modifier and the binder. The properties of modified electrode were examined by scanning electron microscopy, cyclic voltammetry and electrochemical impedance spectroscopy. Electrochemical behaviors of AMP was carefully investigated with enhanced responses appeared, which was due to the presence of GR-IL composite on the electrode surface with excellent electrocatalytic ability. A well-defined oxidation peak of AMP appeared at 1.314 V and the electrochemical parameters were calculated by electrochemical methods. Under the selected conditions, the oxidation peak current of AMP was proportional to its concentration in the range from 0.01 μM to 80.0 μM with the detection limit as 3.42 nM (3σ) by differential pulse voltammetry. The proposed method exhibited good selectivity and was applied to the detection of vidarabine monophosphate injection samples with satisfactory results. © 2013.

Evaluation of Alkylamine Modified Pt Nanoparticles as Oxygen Reduction Reaction Electrocatalyst for Fuel Cells via Electrochemical Impedance Spectroscopy.

PubMed

Joshi, Prerna; Okada, Toshihiko; Miyabayashi, Keiko; Miyake, Mikio

2018-05-15

Organically (octyl amine, OA) surface modified electrocatalyst (OA-Pt/CB) was studied for its oxygen reduction reaction (ORR) activity via dc methods and its charge and mass transfer properties were studied via electrochemical impedance spectroscopy (EIS). Comparison with a commercial catalyst (TEC10V30E) with similar Pt content was also carried out. In EIS, both the catalysts showed a single time-constant with an emerging high-frequency semicircle of very small diameter which was fitted using suitable equivalent circuits. The organically modified catalyst showed lower charge-transfer resistance and hence, low polarization resistance in high potential region as compared to the commercial catalyst. The dominance of kinetic processes was observed at 0.925-1.000 V, whereas domination of diffusion based processes was observed at lower potential region for the organic catalyst. No effect due to the presence of carbon was observed in the EIS spectra. Using the hydrodynamic method, higher current penetration depth was obtained for the organically modified catalyst at 1600 rpm. Exchange current density and Tafel slopes for both the electrocatalysts were calculated from the polarization resistance obtained from EIS which was in correlation with the results obtained from dc methods.

MOND Calculations of Bulk Dispersions and Radial Dispersion Profiles of Milky Way and Andromeda Dwarf Spheroidal Galaxies

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

Alexander, S. G.; Walentosky, M. J.; Messinger, Justin

We present a new computational method for calculating the motion of stars in a dwarf spheroidal galaxy (dSph) that can use either Newtonian gravity or Modified Newtonian Dynamics (MOND). In our model, we explicitly calculate the motion of several thousand stars in a spherically symmetric gravitational potential, and we statistically obtain both the line-of-sight bulk velocity dispersion and dispersion profile. Our results for MOND calculated bulk dispersions for Local Group dSph’s agree well with previous calculations and observations. Our MOND calculated dispersion profiles are compared with the observations of Walker et al. for Milky Way dSph’s, and we present calculatedmore » dispersion profiles for a selection of Andromeda dSph’s.« less

A modified dodge algorithm for the parabolized Navier-Stokes equations and compressible duct flows

NASA Technical Reports Server (NTRS)

Cooke, C. H.

1981-01-01

A revised version of a split-velocity method for numerical calculation of compressible duct flow was developed. The revision incorporates balancing of mass flow rates on each marching step in order to maintain front-to-back continuity during the calculation. The (checkerboard) zebra algorithm is applied to solution of the three-dimensional continuity equation in conservative form. A second-order A-stable linear multistep method is employed in effecting a marching solution of the parabolized momentum equations. A checkerboard successive overrelaxation iteration is used to solve the resulting implicit nonlinear systems of finite-difference equations which govern stepwise transition.

An analysis method for multi-component airfoils in separated flow

NASA Technical Reports Server (NTRS)

Rao, B. M.; Duorak, F. A.; Maskew, B.

1980-01-01

The multi-component airfoil program (Langley-MCARF) for attached flow is modified to accept the free vortex sheet separation-flow model program (Analytical Methods, Inc.-CLMAX). The viscous effects are incorporated into the calculation by representing the boundary layer displacement thickness with an appropriate source distribution. The separation flow model incorporated into MCARF was applied to single component airfoils. Calculated pressure distributions for angles of attack up to the stall are in close agreement with experimental measurements. Even at higher angles of attack beyond the stall, correct trends of separation, decrease in lift coefficients, and increase in pitching moment coefficients are predicted.

Application of Temperature Sensitivities During Iterative Strain-Gage Balance Calibration Analysis

NASA Technical Reports Server (NTRS)

Ulbrich, N.

2011-01-01

A new method is discussed that may be used to correct wind tunnel strain-gage balance load predictions for the influence of residual temperature effects at the location of the strain-gages. The method was designed for the iterative analysis technique that is used in the aerospace testing community to predict balance loads from strain-gage outputs during a wind tunnel test. The new method implicitly applies temperature corrections to the gage outputs during the load iteration process. Therefore, it can use uncorrected gage outputs directly as input for the load calculations. The new method is applied in several steps. First, balance calibration data is analyzed in the usual manner assuming that the balance temperature was kept constant during the calibration. Then, the temperature difference relative to the calibration temperature is introduced as a new independent variable for each strain--gage output. Therefore, sensors must exist near the strain--gages so that the required temperature differences can be measured during the wind tunnel test. In addition, the format of the regression coefficient matrix needs to be extended so that it can support the new independent variables. In the next step, the extended regression coefficient matrix of the original calibration data is modified by using the manufacturer specified temperature sensitivity of each strain--gage as the regression coefficient of the corresponding temperature difference variable. Finally, the modified regression coefficient matrix is converted to a data reduction matrix that the iterative analysis technique needs for the calculation of balance loads. Original calibration data and modified check load data of NASA's MC60D balance are used to illustrate the new method.

More on approximations of Poisson probabilities

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

Kao, C

1980-05-01

Calculation of Poisson probabilities frequently involves calculating high factorials, which becomes tedious and time-consuming with regular calculators. The usual way to overcome this difficulty has been to find approximations by making use of the table of the standard normal distribution. A new transformation proposed by Kao in 1978 appears to perform better for this purpose than traditional transformations. In the present paper several approximation methods are stated and compared numerically, including an approximation method that utilizes a modified version of Kao's transformation. An approximation based on a power transformation was found to outperform those based on the square-root type transformationsmore » as proposed in literature. The traditional Wilson-Hilferty approximation and Makabe-Morimura approximation are extremely poor compared with this approximation. 4 tables. (RWR)« less

Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis.

PubMed

Stauch, Tim; Dreuw, Andreas

2016-11-23

In quantum mechanochemistry, quantum chemical methods are used to describe molecules under the influence of an external force. The calculation of geometries, energies, transition states, reaction rates, and spectroscopic properties of molecules on the force-modified potential energy surfaces is the key to gain an in-depth understanding of mechanochemical processes at the molecular level. In this review, we present recent advances in the field of quantum mechanochemistry and introduce the quantum chemical methods used to calculate the properties of molecules under an external force. We place special emphasis on quantum chemical force analysis tools, which can be used to identify the mechanochemically relevant degrees of freedom in a deformed molecule, and spotlight selected applications of quantum mechanochemical methods to point out their synergistic relationship with experiments.

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

NASA Astrophysics Data System (ADS)

Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard

2015-04-01

In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.

PubMed

Roy, Tapta Kanchan; Sharma, Rahul; Gerber, R Benny

2016-01-21

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.

The atmospheric emission method of calculating the neutral atmosphere and charged particle densities in the upper atmosphere

NASA Astrophysics Data System (ADS)

McElroy, Kenneth L., Jr.

1992-12-01

A method is presented for the determination of neutral gas densities in the ionosphere from rocket-borne measurements of UV atmospheric emissions. Computer models were used to calculate an initial guess for the neutral atmosphere. Using this neutral atmosphere, intensity profiles for the N2 (0,5) Vegard-Kaplan band, the N2 Lyman-Birge-Hopfield band system, and the OI2972 A line were calculated and compared with the March 1990 NPS MUSTANG data. The neutral atmospheric model was modified and the intensity profiles recalculated until a fit with the data was obtained. The neutral atmosphere corresponding to the intensity profile that fit the data was assumed to be the atmospheric composition prevailing at the time of the observation. The ion densities were then calculated from the neutral atmosphere using a photochemical model. The electron density profile calculated by this model was compared with the electron density profile measured by the U.S. Air Force Geophysics Laboratory at a nearby site.

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

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

Mamand, S.M., E-mail: soran.mamand@univsul.net; Omar, M.S.; Muhammad, A.J.

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model.more » Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.« less

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

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

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

PubMed

Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

2014-12-26

Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

NASA Astrophysics Data System (ADS)

Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

2016-09-01

The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

In Cell Footprinting Coupled with Mass Spectrometry for the Structural Analysis of Proteins in Live Cells.

PubMed

Espino, Jessica A; Mali, Vishaal S; Jones, Lisa M

2015-08-04

Protein footprinting coupled with mass spectrometry has become a widely used tool for the study of protein-protein and protein-ligand interactions and protein conformational change. These methods provide residue-level analysis on protein interaction sites and have been successful in studying proteins in vitro. The extension of these methods for in cell footprinting would open an avenue to study proteins that are not amenable for in vitro studies and would probe proteins in their native environment. Here we describe the application of an oxidative-based footprinting approach inside cells in which hydroxyl radicals are used to oxidatively modify proteins. Mass spectrometry is used to detect modification sites and to calculate modification levels. The method is probing biologically relevant proteins in live cells, and proteins in various cellular compartments can be oxdiatively modified. Several different amino acid residues are modified making the method a general labeling strategy for the study of a variety of proteins. Further, comparison of the extent of oxidative modification with solvent accessible surface area reveals the method successfully probes solvent accessibility. This marks the first time protein footprinting has been performed in live cells.

Particle Methods for Simulating Atomic Radiation in Hypersonic Reentry Flows

NASA Astrophysics Data System (ADS)

Ozawa, T.; Wang, A.; Levin, D. A.; Modest, M.

2008-12-01

With a fast reentry speed, the Stardust vehicle generates a strong shock region ahead of its blunt body with a temperature above 60,000 K. These extreme Mach number flows are sufficiently energetic to initiate gas ionization processes and thermal and chemical ablation processes. The nonequilibrium gaseous radiation from the shock layer is so strong that it affects the flowfield macroparameter distributions. In this work, we present the first loosely coupled direct simulation Monte Carlo (DSMC) simulations with the particle-based photon Monte Carlo (p-PMC) method to simulate high-Mach number reentry flows in the near-continuum flow regime. To efficiently capture the highly nonequilibrium effects, emission and absorption cross section databases using the Nonequilibrium Air Radiation (NEQAIR) were generated, and atomic nitrogen and oxygen radiative transport was calculated by the p-PMC method. The radiation energy change calculated by the p-PMC method has been coupled in the DSMC calculations, and the atomic radiation was found to modify the flow field and heat flux at the wall.

Correlation between the Modified Systemic Lupus Erythematosus Disease Activity Index 2000 and the European Consensus Lupus Activity Measurement in juvenile systemic lupus erythematosus.

PubMed

Sato, J O; Corrente, J E; Saad-Magalhães, C

2016-11-01

Objective The objective of this study was to assess Modified Systemic Lupus Erythematosus Disease Activity Index 2000 (SLEDAI-2K) and European Consensus Lupus Activity Measurement (ECLAM) disease activity correlation in addition to their respective correlation to Pediatric Systemic Lupus International Collaborative Clinics/American College of Rheumatology (SLICC/ACR) Damage Index (Ped-SDI), in juvenile systemic lupus erythematosus (JSLE). Methods The activity indices were scored retrospectively and summarized by adjusted means during follow-up. The Ped-SDI was scored during the last visit for those with more than six months follow-up. Pearson correlation between the Modified SLEDAI-2K and ECLAM, as well as Spearman correlations between the Modified SLEDAI-2K, ECLAM, and Ped-SDI were calculated. The receiver operating characteristic (ROC) curve was calculated for both activity indices discriminating damage measured by Ped-SDI. Results Thirty-seven patients with mean age at diagnosis 11 ± 2.9 years and mean follow-up time 3.2 ± 2.4 years were studied. The Modified SLEDAI-2K and ECLAM adjusted means were highly correlated ( r = 0.78, p < 0.001). Similarly, Spearman correlation between the activity indices was also high ( r s  > 0.7, p < 0.001), but Modified SLEDAI-2K and ECLAM correlation with Ped-SDI was only moderate. ROC analysis discriminant performance for both activity indices resulted in area under curve (AUC) of 0.74 and 0.73 for Modified SLEDAI-2K and ECLAM, respectively. Conclusion The high correlation found between the Modified SLEDAI-2K and ECLAM adjusted means indicated that both tools can be equally useful for longitudinal estimates of JSLE activity.

Systematic influences of gamma-ray spectrometry data near the decision threshold for radioactivity measurements in the environment.

PubMed

Zorko, Benjamin; Korun, Matjaž; Mora Canadas, Juan Carlos; Nicoulaud-Gouin, Valerie; Chyly, Pavol; Blixt Buhr, Anna Maria; Lager, Charlotte; Aquilonius, Karin; Krajewski, Pawel

2016-07-01

Several methods for reporting outcomes of gamma-ray spectrometric measurements of environmental samples for dose calculations are presented and discussed. The measurement outcomes can be reported as primary measurement results, primary measurement results modified according to the quantification limit, best estimates obtained by the Bayesian posterior (ISO 11929), best estimates obtained by the probability density distribution resembling shifting, and the procedure recommended by the European Commission (EC). The annual dose is calculated from the arithmetic average using any of these five procedures. It was shown that the primary measurement results modified according to the quantification limit could lead to an underestimation of the annual dose. On the other hand the best estimates lead to an overestimation of the annual dose. The annual doses calculated from the measurement outcomes obtained according to the EC's recommended procedure, which does not cope with the uncertainties, fluctuate between an under- and overestimation, depending on the frequency of the measurement results that are larger than the limit of detection. In the extreme case, when no measurement results above the detection limit occur, the average over primary measurement results modified according to the quantification limit underestimates the average over primary measurement results for about 80%. The average over best estimates calculated according the procedure resembling shifting overestimates the average over primary measurement results for 35%, the average obtained by the Bayesian posterior for 85% and the treatment according to the EC recommendation for 89%. Copyright © 2016 Elsevier Ltd. All rights reserved.

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

Kieselmann, J; Bartzsch, S; Oelfke, U

Purpose: Microbeam Radiation Therapy is a preclinical method in radiation oncology that modulates radiation fields on a micrometre scale. Dose calculation is challenging due to arising dose gradients and therapeutically important dose ranges. Monte Carlo (MC) simulations, often used as gold standard, are computationally expensive and hence too slow for the optimisation of treatment parameters in future clinical applications. On the other hand, conventional kernel based dose calculation leads to inaccurate results close to material interfaces. The purpose of this work is to overcome these inaccuracies while keeping computation times low. Methods: A point kernel superposition algorithm is modified tomore » account for tissue inhomogeneities. Instead of conventional ray tracing approaches, methods from differential geometry are applied and the space around the primary photon interaction is locally warped. The performance of this approach is compared to MC simulations and a simple convolution algorithm (CA) for two different phantoms and photon spectra. Results: While peak doses of all dose calculation methods agreed within less than 4% deviations, the proposed approach surpassed a simple convolution algorithm in accuracy by a factor of up to 3 in the scatter dose. In a treatment geometry similar to possible future clinical situations differences between Monte Carlo and the differential geometry algorithm were less than 3%. At the same time the calculation time did not exceed 15 minutes. Conclusion: With the developed method it was possible to improve the dose calculation based on the CA method with respect to accuracy especially at sharp tissue boundaries. While the calculation is more extensive than for the CA method and depends on field size, the typical calculation time for a 20×20 mm{sup 2} field on a 3.4 GHz and 8 GByte RAM processor remained below 15 minutes. Parallelisation and optimisation of the algorithm could lead to further significant calculation time reductions.« less

Modeling covalent-modifier drugs.

PubMed

Awoonor-Williams, Ernest; Walsh, Andrew G; Rowley, Christopher N

2017-11-01

In this review, we present a summary of how computer modeling has been used in the development of covalent-modifier drugs. Covalent-modifier drugs bind by forming a chemical bond with their target. This covalent binding can improve the selectivity of the drug for a target with complementary reactivity and result in increased binding affinities due to the strength of the covalent bond formed. In some cases, this results in irreversible inhibition of the target, but some targeted covalent inhibitor (TCI) drugs bind covalently but reversibly. Computer modeling is widely used in drug discovery, but different computational methods must be used to model covalent modifiers because of the chemical bonds formed. Structural and bioinformatic analysis has identified sites of modification that could yield selectivity for a chosen target. Docking methods, which are used to rank binding poses of large sets of inhibitors, have been augmented to support the formation of protein-ligand bonds and are now capable of predicting the binding pose of covalent modifiers accurately. The pK a 's of amino acids can be calculated in order to assess their reactivity towards electrophiles. QM/MM methods have been used to model the reaction mechanisms of covalent modification. The continued development of these tools will allow computation to aid in the development of new covalent-modifier drugs. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman. Copyright © 2017 Elsevier B.V. All rights reserved.

A new modulated Hebbian learning rule--biologically plausible method for local computation of a principal subspace.

PubMed

Jankovic, Marko; Ogawa, Hidemitsu

2003-08-01

This paper presents one possible implementation of a transformation that performs linear mapping to a lower-dimensional subspace. Principal component subspace will be the one that will be analyzed. Idea implemented in this paper represents generalization of the recently proposed infinity OH neural method for principal component extraction. The calculations in the newly proposed method are performed locally--a feature which is usually considered as desirable from the biological point of view. Comparing to some other wellknown methods, proposed synaptic efficacy learning rule requires less information about the value of the other efficacies to make single efficacy modification. Synaptic efficacies are modified by implementation of Modulated Hebb-type (MH) learning rule. Slightly modified MH algorithm named Modulated Hebb Oja (MHO) algorithm, will be also introduced. Structural similarity of the proposed network with part of the retinal circuit will be presented, too.

Evaluating the importance of human-modified lands for neotropical bird conservation

USGS Publications Warehouse

Petit, L.J.; Petit, D.R.

2003-01-01

Development of effective conservation plans for terrestrial animals will require some assessment of which human-modified and natural habitats can support populations of priority species. We examined bird communities associated with 11 natural and human-modified habitats in Panama and assessed the importance of those habitats for species of different vulnerability to disturbance. We calculated habitat importance scores using both relative habitat preferences and vulnerability scores for all species present. Species of moderate and high vulnerability were primarily those categorized as forest specialists or forest generalists. As expected, even species-rich nonforest habitats provided little conservation value for the most vulnerable species. However, shaded coffee plantations and gallery forest corridors were modified habitats with relatively high conservation value. Sugar cane fields and Caribbean pine plantations offered virtually no conservation value for birds. Our method of assessing the conservation importance of different habitats is useful because it considers the types of species present and the potential role of the habitat in the conservation of those species (i.e., habitat preference). This method of habitat evaluation could be tailored to other conservation contexts with any measure of species vulnerability desired.

Seismic Risk Studies in the United States.

ERIC Educational Resources Information Center

Algermissen, S.T.

A new seismic risk map of the United States is presented, along with strain release and maximum Modified Mercalli intesity maps of the country. Frequency of occurrence of damaging earthquakes was not considered in zone ratings, but included frequency studies may aid interpretation. Discussion of methods is included with review of calculations. (MH)

76 FR 4540 - Approval and Disapproval and Promulgation of Air Quality Implementation Plans; Colorado...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-01-26

..., particulates, carbon monoxide and sulfur dioxide. The revision involves the deletion of obsolete, the adoption... Regulation refer to Colorado's Regulation 1. (vi) The initials SO2 mean or refer to sulfur dioxide, HC mean... modifies the method for calculating compliance with emission limits for petroleum refining and cement...

Fillet Weld Stress Using Finite Element Methods

NASA Technical Reports Server (NTRS)

Lehnhoff, T. F.; Green, G. W.

1985-01-01

Average elastic Von Mises equivalent stresses were calculated along the throat of a single lap fillet weld. The average elastic stresses were compared to initial yield and to plastic instability conditions to modify conventional design formulas is presented. The factor is a linear function of the thicknesses of the parent plates attached by the fillet weld.

Similarities among receptor pockets and among compounds: analysis and application to in silico ligand screening.

PubMed

Fukunishi, Yoshifumi; Mikami, Yoshiaki; Nakamura, Haruki

2005-09-01

We developed a new method to evaluate the distances and similarities between receptor pockets or chemical compounds based on a multi-receptor versus multi-ligand docking affinity matrix. The receptors were classified by a cluster analysis based on calculations of the distance between receptor pockets. A set of low homologous receptors that bind a similar compound could be classified into one cluster. Based on this line of reasoning, we proposed a new in silico screening method. According to this method, compounds in a database were docked to multiple targets. The new docking score was a slightly modified version of the multiple active site correction (MASC) score. Receptors that were at a set distance from the target receptor were not included in the analysis, and the modified MASC scores were calculated for the selected receptors. The choice of the receptors is important to achieve a good screening result, and our clustering of receptors is useful to this purpose. This method was applied to the analysis of a set of 132 receptors and 132 compounds, and the results demonstrated that this method achieves a high hit ratio, as compared to that of a uniform sampling, using a receptor-ligand docking program, Sievgene, which was newly developed with a good docking performance yielding 50.8% of the reconstructed complexes at a distance of less than 2 A RMSD.

Nonlinear optical susceptibilities in the diffusion modified AlxGa1-xN/GaN single quantum well

NASA Astrophysics Data System (ADS)

Das, T.; Panda, S.; Panda, B. K.

2018-05-01

Under thermal treatment of the post growth AlGaN/GaN single quantum well, the diffusion of Al and Ga atoms across the interface is expected to form the diffusion modified quantum well with diffusion length as a quantitative parameter for diffusion. The modification of confining potential and position-dependent effective mass in the quantum well due to diffusion is calculated taking the Fick's law. The built-in electric field which arises from spontaneous and piezoelectric polarizations in the wurtzite structure is included in the effective mass equation. The electronic states are calculated from the effective mass equation using the finite difference method for several diffusion lengths. Since the effective well width decreases with increasing diffusion length, the energy levels increase with it. The intersubband energy spacing in the conduction band decreases with diffusion length due to built-in electric field and reduction of effective well width. The linear susceptibility for first-order and the nonlinear second-order and third-order susceptibilities are calculated using the compact density matrix approach taking only two levels. The calculated susceptibilities are red shifted with increase in diffusion lengths due to decrease in intersubband energy spacing.

Phase retrieval using a modified Shack-Hartmann wavefront sensor with defocus.

PubMed

Li, Changwei; Li, Bangming; Zhang, Sijiong

2014-02-01

This paper proposes a modified Shack-Hartmann wavefront sensor for phase retrieval. The sensor is revamped by placing a detector at a defocused plane before the focal plane of the lenslet array of the Shack-Hartmann sensor. The algorithm for phase retrieval is an optimization with initial Zernike coefficients calculated by the conventional phase reconstruction of the Shack-Hartmann sensor. Numerical simulations show that the proposed sensor permits sensitive, accurate phase retrieval. Furthermore, experiments tested the feasibility of phase retrieval using the proposed sensor. The surface irregularity for a flat mirror was measured by the proposed method and a Veeco interferometer, respectively. The irregularity for the mirror measured by the proposed method is in very good agreement with that measured using the Veeco interferometer.

Modeling of Hydraulic Fracturing on the Basis of the Particle Method

NASA Astrophysics Data System (ADS)

Berezhnoi, D. V.; Gabsalikova, N. F.; Izotov, V. G.; Miheev, V. V.

2018-01-01

A technique of calculating the deformation of the soil environment when it interacts with a liquid on the basis of the particle method a is realized. To describe the behavior of the solid and liquid phases of the soil, a classical two-parameter Lennard-Jones interaction potential and its modified version proposed by the authors were chosen. The model problem of deformation and partial destruction of a soil massif under strong pressure from the liquid pumped into it is solved. Analysis of the results shows that the use of the modified Lennard-Jones potential for describing the solid phase of the soil environment makes it possible to describe the process of formation of cracks in the soil during hydraulic fracturing of the formation.

A modified multi-objective particle swarm optimization approach and its application to the design of a deepwater composite riser

NASA Astrophysics Data System (ADS)

Zheng, Y.; Chen, J.

2017-09-01

A modified multi-objective particle swarm optimization method is proposed for obtaining Pareto-optimal solutions effectively. Different from traditional multi-objective particle swarm optimization methods, Kriging meta-models and the trapezoid index are introduced and integrated with the traditional one. Kriging meta-models are built to match expensive or black-box functions. By applying Kriging meta-models, function evaluation numbers are decreased and the boundary Pareto-optimal solutions are identified rapidly. For bi-objective optimization problems, the trapezoid index is calculated as the sum of the trapezoid's area formed by the Pareto-optimal solutions and one objective axis. It can serve as a measure whether the Pareto-optimal solutions converge to the Pareto front. Illustrative examples indicate that to obtain Pareto-optimal solutions, the method proposed needs fewer function evaluations than the traditional multi-objective particle swarm optimization method and the non-dominated sorting genetic algorithm II method, and both the accuracy and the computational efficiency are improved. The proposed method is also applied to the design of a deepwater composite riser example in which the structural performances are calculated by numerical analysis. The design aim was to enhance the tension strength and minimize the cost. Under the buckling constraint, the optimal trade-off of tensile strength and material volume is obtained. The results demonstrated that the proposed method can effectively deal with multi-objective optimizations with black-box functions.

Interlayer interactions in graphites.

PubMed

Chen, Xiaobin; Tian, Fuyang; Persson, Clas; Duan, Wenhui; Chen, Nan-xian

2013-11-06

Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials. More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

Comparison of some effects of modification of a polylactide surface layer by chemical, plasma, and laser methods

NASA Astrophysics Data System (ADS)

Moraczewski, Krzysztof; Rytlewski, Piotr; Malinowski, Rafał; Żenkiewicz, Marian

2015-08-01

The article presents the results of studies and comparison of selected properties of the modified PLA surface layer. The modification was carried out with three methods. In the chemical method, a 0.25 M solution of sodium hydroxide in water and ethanol was utilized. In the plasma method, a 50 W generator was used, which produced plasma in the air atmosphere under reduced pressure. In the laser method, a pulsed ArF excimer laser with fluency of 60 mJ/cm2 was applied. Polylactide samples were examined by using the following techniques: scanning electron microscopy (SEM), atomic force microscopy (AFM), goniometry and X-ray photoelectron spectroscopy (XPS). Images of surfaces of the modified samples were recorded, contact angles were measured, and surface free energy was calculated. Qualitative and quantitative analyses of chemical composition of the PLA surface layer were performed as well. Based on the survey it was found that the best modification results are obtained using the plasma method.

A general solution strategy of modified power method for higher mode solutions

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

Zhang, Peng; Lee, Hyunsuk; Lee, Deokjung, E-mail: deokjung@unist.ac.kr

2016-01-15

A general solution strategy of the modified power iteration method for calculating higher eigenmodes has been developed and applied in continuous energy Monte Carlo simulation. The new approach adopts four features: 1) the eigen decomposition of transfer matrix, 2) weight cancellation for higher modes, 3) population control with higher mode weights, and 4) stabilization technique of statistical fluctuations using multi-cycle accumulations. The numerical tests of neutron transport eigenvalue problems successfully demonstrate that the new strategy can significantly accelerate the fission source convergence with stable convergence behavior while obtaining multiple higher eigenmodes at the same time. The advantages of the newmore » strategy can be summarized as 1) the replacement of the cumbersome solution step of high order polynomial equations required by Booth's original method with the simple matrix eigen decomposition, 2) faster fission source convergence in inactive cycles, 3) more stable behaviors in both inactive and active cycles, and 4) smaller variances in active cycles. Advantages 3 and 4 can be attributed to the lower sensitivity of the new strategy to statistical fluctuations due to the multi-cycle accumulations. The application of the modified power method to continuous energy Monte Carlo simulation and the higher eigenmodes up to 4th order are reported for the first time in this paper. -- Graphical abstract: -- Highlights: •Modified power method is applied to continuous energy Monte Carlo simulation. •Transfer matrix is introduced to generalize the modified power method. •All mode based population control is applied to get the higher eigenmodes. •Statistic fluctuation can be greatly reduced using accumulated tally results. •Fission source convergence is accelerated with higher mode solutions.« less

Clothing Protection from Ultraviolet Radiation: A New Method for Assessment.

PubMed

Gage, Ryan; Leung, William; Stanley, James; Reeder, Anthony; Barr, Michelle; Chambers, Tim; Smith, Moira; Signal, Louise

2017-11-01

Clothing modifies ultraviolet radiation (UVR) exposure from the sun and has an impact on skin cancer risk and the endogenous synthesis of vitamin D. There is no standardized method available for assessing body surface area (BSA) covered by clothing, which limits generalizability between study findings. We calculated the body cover provided by 38 clothing items using diagrams of BSA, adjusting the values to account for differences in BSA by age. Diagrams displaying each clothing item were developed and incorporated into a coverage assessment procedure (CAP). Five assessors used the CAP and Lund & Browder chart, an existing method for estimating BSA, to calculate the clothing coverage of an image sample of 100 schoolchildren. Values of clothing coverage, inter-rater reliability and assessment time were compared between CAP and Lund & Browder methods. Both methods had excellent inter-rater reliability (>0.90) and returned comparable results, although the CAP method was significantly faster in determining a person's clothing coverage. On balance, the CAP method appears to be a feasible method for calculating clothing coverage. Its use could improve comparability between sun-safety studies and aid in quantifying the health effects of UVR exposure. © 2017 The American Society of Photobiology.

Solubility Prediction of Active Pharmaceutical Compounds with the UNIFAC Model

NASA Astrophysics Data System (ADS)

Nouar, Abderrahim; Benmessaoud, Ibtissem; Koutchoukali, Ouahiba; Koutchoukali, Mohamed Salah

2016-03-01

The crystallization from solution of an active pharmaceutical ingredient requires the knowledge of the solubility in the entire temperature range investigated during the process. However, during the development of a new active ingredient, these data are missing. Its experimental determination is possible, but tedious. UNIFAC Group contribution method Fredenslund et al. (Vapor-liquid equilibria using UNIFAC: a group contribution method, 1977; AIChE J 21:1086, 1975) can be used to predict this physical property. Several modifications on this model have been proposed since its development in 1977, modified UNIFAC of Dortmund Weidlich et al. (Ind Eng Chem Res 26:1372, 1987), Gmehling et al. (Ind Eng Chem Res 32:178, 1993), Pharma-modified UNIFAC Diedrichs et al. (Evaluation und Erweiterung thermodynamischer Modelle zur Vorhersage von Wirkstofflöslichkeiten, PhD Thesis, 2010), KT-UNIFAC Kang et al. (Ind Eng Chem Res 41:3260, 2002), ldots In this study, we used UNIFAC model by considering the linear temperature dependence of interaction parameters as in Pharma-modified UNIFAC and structural groups as defined by KT-UNIFAC first-order model. More than 100 binary datasets were involved in the estimation of interaction parameters. These new parameters were then used to calculate activity coefficient and solubility of some molecules in various solvents at different temperatures. The model gives better results than those from the original UNIFAC and shows good agreement between the experimental solubility and the calculated one.

Optimal solution for travelling salesman problem using heuristic shortest path algorithm with imprecise arc length

NASA Astrophysics Data System (ADS)

Bakar, Sumarni Abu; Ibrahim, Milbah

2017-08-01

The shortest path problem is a popular problem in graph theory. It is about finding a path with minimum length between a specified pair of vertices. In any network the weight of each edge is usually represented in a form of crisp real number and subsequently the weight is used in the calculation of shortest path problem using deterministic algorithms. However, due to failure, uncertainty is always encountered in practice whereby the weight of edge of the network is uncertain and imprecise. In this paper, a modified algorithm which utilized heuristic shortest path method and fuzzy approach is proposed for solving a network with imprecise arc length. Here, interval number and triangular fuzzy number in representing arc length of the network are considered. The modified algorithm is then applied to a specific example of the Travelling Salesman Problem (TSP). Total shortest distance obtained from this algorithm is then compared with the total distance obtained from traditional nearest neighbour heuristic algorithm. The result shows that the modified algorithm can provide not only on the sequence of visited cities which shown to be similar with traditional approach but it also provides a good measurement of total shortest distance which is lesser as compared to the total shortest distance calculated using traditional approach. Hence, this research could contribute to the enrichment of methods used in solving TSP.

Power-Factor Calculation under Consideration of Cross Saturation of the Interior Permanent Magnet Synchronous Motor with Brushless Field Excitation

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

Lee, Seong T; Burress, Timothy A; Hsu, John S

2009-01-01

This paper introduces a new method for calculating the power factor with consideration of the cross saturation between the direct-axis (d-axis) and the quadrature-axis (q-axis) of an interior permanent magnet synchronous motor (IPMSM). The conventional two-axis IPMSM model is modified to include the cross-saturation effect by adding the cross-coupled inductance terms. This paper also contains the new method of calculating the cross-coupled inductance values as well as self-inductance values in d- and q-axes. The analyzed motor is a high-speed brushless field excitation machine that offers high torque per ampere per core length at low speed and weakened flux at highmore » speed, which was developed for the traction motor of a hybrid electric vehicle.« less

Computer program for the calculation of grain size statistics by the method of moments

USGS Publications Warehouse

Sawyer, Michael B.

1977-01-01

A computer program is presented for a Hewlett-Packard Model 9830A desk-top calculator (1) which calculates statistics using weight or point count data from a grain-size analysis. The program uses the method of moments in contrast to the more commonly used but less inclusive graphic method of Folk and Ward (1957). The merits of the program are: (1) it is rapid; (2) it can accept data in either grouped or ungrouped format; (3) it allows direct comparison with grain-size data in the literature that have been calculated by the method of moments; (4) it utilizes all of the original data rather than percentiles from the cumulative curve as in the approximation technique used by the graphic method; (5) it is written in the computer language BASIC, which is easily modified and adapted to a wide variety of computers; and (6) when used in the HP-9830A, it does not require punching of data cards. The method of moments should be used only if the entire sample has been measured and the worker defines the measured grain-size range. (1) Use of brand names in this paper does not imply endorsement of these products by the U.S. Geological Survey.

Power flow control using quadrature boosters

NASA Astrophysics Data System (ADS)

Sadanandan, Sandeep N.

A power system that can be controlled within security constraints would be an advantage to power planners and real-time operators. Controlling flows can lessen reliability issues such as thermal limit violations, power stability problems, and/or voltage stability conditions. Control of flows can also mitigate market issues by reducing congestion on some lines and rerouting power to less loaded lines or onto preferable paths. In the traditional control of power flows, phase shifters are often used. More advanced methods include using Flexible AC Transmission System (FACTS) Controllers. Some examples include Thyristor Controlled Series Capacitors, Synchronous Series Static Compensators, and Unified Power Flow Controllers. Quadrature Boosters (QBs) have similar structures to phase-shifters, but allow for higher voltage magnitude during real power flow control. In comparison with other FACTS controllers QBs are not as complex and not as expensive. The present study proposes to use QBs to control power flows on a power system. With the inclusion of QBs, real power flows can be controlled to desired scheduled values. In this thesis, the linearized power flow equations used for power flow analysis were modified for the control problem. This included modifying the Jacobian matrix, the power error vector, and calculating the voltage injected by the quadrature booster for the scheduled real power flow. Two scenarios were examined using the proposed power flow control method. First, the power flow in a line in a 5-bus system was modified with a QB using the method developed in this thesis. Simulation was carried out using Matlab. Second, the method was applied to a 30-bus system and then to a 118-bus system using several QBs. In all the cases, the calculated values of the QB voltages led to desired power flows in the designated line.

Calculation of heat transfer on shuttle type configurations including the effects of variable entropy at boundary layer edge

NASA Technical Reports Server (NTRS)

Dejarnette, F. R.

1972-01-01

A relatively simple method is presented for including the effect of variable entropy at the boundary-layer edge in a heat transfer method developed previously. For each inviscid surface streamline an approximate shockwave shape is calculated using a modified form of Maslen's method for inviscid axisymmetric flows. The entropy for the streamline at the edge of the boundary layer is determined by equating the mass flux through the shock wave to that inside the boundary layer. Approximations used in this technique allow the heating rates along each inviscid surface streamline to be calculated independent of the other streamlines. The shock standoff distances computed by the present method are found to compare well with those computed by Maslen's asymmetric method. Heating rates are presented for blunted circular and elliptical cones and a typical space shuttle orbiter at angles of attack. Variable entropy effects are found to increase heating rates downstream of the nose significantly higher than those computed using normal-shock entropy, and turbulent heating rates increased more than laminar rates. Effects of Reynolds number and angles of attack are also shown.

Complex plane integration in the modelling of electromagnetic fields in layered media: part 1. Application to a very large loop

NASA Astrophysics Data System (ADS)

Silva, Valdelírio da Silva e.; Régis, Cícero; Howard, Allen Q., Jr.

2014-02-01

This paper analyses the details of a procedure for the numerical integration of Hankel transforms in the calculation of the electromagnetic fields generated by a large horizontal loop over a 1D earth. The method performs the integration by deforming the integration path into the complex plane and applying Cauchy's theorem on a modified version of the integrand. The modification is the replacement of the Bessel functions J0 and J1 by the Hankel functions H_0^{(1)} and H_1^{(1)} respectively. The integration in the complex plane takes advantage of the exponentially decaying behaviour of the Hankel functions, allowing calculation on very small segments, instead of the infinite line of the original improper integrals. A crucial point in this problem is the location of the poles. The companion paper shows two methods to estimate the pole locations. We have used this method to calculate the fields of very large loops. Our results show that this method allows the estimation of the integrals with fewer evaluations of the integrand functions than other methods.

Density function theory study of the adsorption and dissociation of carbon monoxide on tungsten nanoparticles.

PubMed

Weng, Meng-Hsiung; Ju, Shin-Pon; Chen, Hsin-Tsung; Chen, Hui-Lung; Lu, Jian-Ming; Lin, Ken-Huang; Lin, Jenn-Sen; Hsieh, Jin-Yuan; Yang, Hsi-Wen

2013-02-01

The adsorption and dissociation properties of carbon monoxide (CO) molecule on tungsten W(n) (n = 10-15) nanoparticles have been investigated by density-functional theory (DFT) calculations. The lowest-energy structures for W(n) (n = 10-15) nanoparticles are found by the basin-hopping method and big-bang method with the modified tight-binding many-body potential. We calculated the corresponding adsorption energies, C-O bond lengths and dissociation barriers for adsorption of CO on nanoparticles. The electronic properties of CO on nanoparticles are studied by the analysis of density of state and charge density. The characteristic of CO on W(n) nanoparticles are also compared with that of W bulk.

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

NASA Astrophysics Data System (ADS)

Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

2017-02-01

Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection.

PubMed

Cox, Courtney E; Phifer, Jeremy R; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T; O'Loughlin, Elizabeth J; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T; Paluch, Andrew S

2017-02-01

Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

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

Katsuta, Y; Tohoku University Graduate School of Medicine, Sendal, Miyagi; Kadoya, N

Purpose: In this study, we developed a system to calculate three dimensional (3D) dose that reflects dosimetric error caused by leaf miscalibration for head and neck and prostate volumetric modulated arc therapy (VMAT) without additional treatment planning system calculation on real time. Methods: An original system called clarkson dose calculation based dosimetric error calculation to calculate dosimetric error caused by leaf miscalibration was developed by MATLAB (Math Works, Natick, MA). Our program, first, calculates point doses at isocenter for baseline and modified VMAT plan, which generated by inducing MLC errors that enlarged aperture size of 1.0 mm with clarkson dosemore » calculation. Second, error incuced 3D dose was generated with transforming TPS baseline 3D dose using calculated point doses. Results: Mean computing time was less than 5 seconds. For seven head and neck and prostate plans, between our method and TPS calculated error incuced 3D dose, the 3D gamma passing rates (0.5%/2 mm, global) are 97.6±0.6% and 98.0±0.4%. The dose percentage change with dose volume histogram parameter of mean dose on target volume were 0.1±0.5% and 0.4±0.3%, and with generalized equivalent uniform dose on target volume were −0.2±0.5% and 0.2±0.3%. Conclusion: The erroneous 3D dose calculated by our method is useful to check dosimetric error caused by leaf miscalibration before pre treatment patient QA dosimetry checks.« less

Estimating ice particle scattering properties using a modified Rayleigh-Gans approximation

NASA Astrophysics Data System (ADS)

Lu, Yinghui; Clothiaux, Eugene E.; Aydin, Kültegin; Verlinde, Johannes

2014-09-01

A modification to the Rayleigh-Gans approximation is made that includes self-interactions between different parts of an ice crystal, which both improves the accuracy of the Rayleigh-Gans approximation and extends its applicability to polarization-dependent parameters. This modified Rayleigh-Gans approximation is both efficient and reasonably accurate for particles with at least one dimension much smaller than the wavelength (e.g., dendrites at millimeter or longer wavelengths) or particles with sparse structures (e.g., low-density aggregates). Relative to the Generalized Multiparticle Mie method, backscattering reflectivities at horizontal transmit and receive polarization (HH) (ZHH) computed with this modified Rayleigh-Gans approach are about 3 dB more accurate than with the traditional Rayleigh-Gans approximation. For realistic particle size distributions and pristine ice crystals the modified Rayleigh-Gans approach agrees with the Generalized Multiparticle Mie method to within 0.5 dB for ZHH whereas for the polarimetric radar observables differential reflectivity (ZDR) and specific differential phase (KDP) agreement is generally within 0.7 dB and 13%, respectively. Compared to the A-DDA code, the modified Rayleigh-Gans approximation is several to tens of times faster if scattering properties for different incident angles and particle orientations are calculated. These accuracies and computational efficiencies are sufficient to make this modified Rayleigh-Gans approach a viable alternative to the Rayleigh-Gans approximation in some applications such as millimeter to centimeter wavelength radars and to other methods that assume simpler, less accurate shapes for ice crystals. This method should not be used on materials with dielectric properties much different from ice and on compact particles much larger than the wavelength.

An investigation of new methods for estimating parameter sensitivities

NASA Technical Reports Server (NTRS)

Beltracchi, Todd J.; Gabriele, Gary A.

1989-01-01

The method proposed for estimating sensitivity derivatives is based on the Recursive Quadratic Programming (RQP) method and in conjunction a differencing formula to produce estimates of the sensitivities. This method is compared to existing methods and is shown to be very competitive in terms of the number of function evaluations required. In terms of accuracy, the method is shown to be equivalent to a modified version of the Kuhn-Tucker method, where the Hessian of the Lagrangian is estimated using the BFS method employed by the RQP algorithm. Initial testing on a test set with known sensitivities demonstrates that the method can accurately calculate the parameter sensitivity.

The measurement and prediction of proton upset

NASA Astrophysics Data System (ADS)

Shimano, Y.; Goka, T.; Kuboyama, S.; Kawachi, K.; Kanai, T.

1989-12-01

The authors evaluate tolerance to proton upset for three kinds of memories and one microprocessor unit for space use by irradiating them with high-energy protons up to nearly 70 MeV. They predict the error rates of these memories using a modified semi-empirical equation of Bendel and Petersen (1983). A two-parameter method was used instead of Bendel's one-parameter method. There is a large difference between these two methods with regard to the fitted parameters. The calculation of upset rates in orbits were carried out using these parameters and NASA AP8MAC, AP8MIC. For the 93419 RAM the result of this calculation was compared with the in-orbit data taken on the MOS-1 spacecraft. A good agreement was found between the two sets of upset-rate data.

Improving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm

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

He, Hongxing; Fang, Hengrui; Miller, Mitchell D.

2016-07-15

An iterative transform algorithm is proposed to improve the conventional molecular-replacement method for solving the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented. An iterative transform method proposed previously for direct phasing of high-solvent-content protein crystals is employed for enhancing the molecular-replacement (MR) algorithm in protein crystallography. Target structures that are resistant to conventional MR due to insufficient similarity between the template and target structures might be tractable with this modified phasing method. Trial calculations involving three different structures are described to test and illustrate the methodology. The relationshipmore » of the approach to PHENIX Phaser-MR and MR-Rosetta is discussed.« less

Algorithm applying a modified BRDF function in Λ-ridge concentrator of solar radiation

NASA Astrophysics Data System (ADS)

Plachta, Kamil

2015-05-01

This paper presents an algorithm that uses the modified BRDF function. It allows the calculation of the parameters of Λ-ridge concentrator system. The concentrator directs reflected solar radiation on photovoltaic surface, increasing its efficiency. The efficiency of the concentrator depends on the surface characteristics of the material which it is made of, the angle of the photovoltaic panel and the resolution of the tracking system. It shows a method of modeling the surface by using the BRDF function and describes its basic parameters, e.g. roughness and the components of the reflected stream. A cost calculation of chosen models with presented in this article BRDF function modification has been made. The author's own simulation program allows to choose the appropriate material for construction of a Λ-ridge concentrator, generate micro surface of the material, and simulate the shape and components of the reflected stream.

The electrical and thermal transport properties of hybrid zigzag graphene-BN nanoribbons

NASA Astrophysics Data System (ADS)

Gao, Song; Lu, Wei; Zheng, Guo-Hui; Jia, Yalei; Ke, San-Huang

2017-06-01

The electron and phonon transport in hybrid graphene-BN zigzag nanoribbons are investigated by the nonequilibrium Green’s function method combined with density functional theory calculations. A 100% spin-polarized electron transport in a large energy window around the Fermi level is found and this behavior is independent of the ribbon width as long as there contain 3 zigzag carbon chains. The phonon transport calculations show that the ratio of C-chain number to BN-chain number will modify the thermal conductance of the hybrid nanoribbon in a complicated manner.

A modification of the finite-difference model for simulation of two dimensional ground-water flow to include surface-ground water relationships

USGS Publications Warehouse

Ozbilgin, M.M.; Dickerman, D.C.

1984-01-01

The two-dimensional finite-difference model for simulation of groundwater flow was modified to enable simulation of surface-water/groundwater interactions during periods of low streamflow. Changes were made to the program code in order to calculate surface-water heads for, and flow either to or from, contiguous surface-water bodies; and to allow for more convenient data input. Methods of data input and output were modified and entries (RSORT and HDRIVER) were added to the COEF and CHECKI subroutines to calculate surface-water heads. A new subroutine CALC was added to the program which initiates surface-water calculations. If CALC is not specified as a simulation option, the program runs the original version. The subroutines which solve the ground-water flow equations were not changed. Recharge, evapotranspiration, surface-water inflow, number of wells, pumping rate, and pumping duration can be varied for any time period. The Manning formula was used to relate stream depth and discharge in surface-water streams. Interactions between surface water and ground water are represented by the leakage term in the ground-water flow and surface-water mass balance equations. Documentation includes a flow chart, data deck instructions, input data, output summary, and program listing. Numerical results from the modified program are in good agreement with published analytical results. (USGS)

Assessment of the air-soil partitioning of polycyclic aromatic hydrocarbons in a paddy field using a modified fugacity sampler.

PubMed

Wang, Yan; Luo, Chunling; Wang, Shaorui; Liu, Junwen; Pan, Suhong; Li, Jun; Ming, Lili; Zhang, Gan; Li, Xiangdong

2015-01-06

Rice, one of the most widely cultivated crops, has received great attention in contaminant uptake from soil and air, especially for the special approaches used for its cultivation. The dry-wet alternation method can influence the air-soil partitioning of semivolatile organic compounds (SVOCs) in the paddy ecosystem. Here, we modified a fugacity sampler to investigate the air-surface in situ partitioning of ubiquitous polycyclic aromatic hydrocarbons (PAHs) at different growth stages in a suburban paddy field in South China. The canopy of rice can form a closed space, which acts like a chamber that can force the air under the canopy to equilibrate with the field surface. When we compared the fugacities calculated using a fugacity model of the partition coefficients to the measured fugacities, we observed similar trends in the variation, but significantly different values between different growing stages, especially during the flooding stages. However, the measured and calculated fugacity fractions were comparable when uncertainties in our calculations were considered, with the exception of the high molecular weight (HMW) PAHs. The measured fugacity fractions suggested that the HMW PAHs were also closed to equilibrium between the paddy field and atmosphere. The modified fugacity sampler provided a novel way of accurately determining the in situ air-soil partitioning of SVOCs in a wet paddy field.

A New modified anthropometric haller index obtained without radiological exposure.

PubMed

Sonaglioni, Andrea; Baravelli, Massimo; Vincenti, Antonio; Trevisan, Roberta; Zompatori, Maurizio; Nicolosi, Gian Luigi; Lombardo, Michele; Anzà, Claudio

2018-05-15

To validate a new modified method for measuring the anthropometric Haller index (HI), obtained without radiological exposure. This new method was based on the use of a rigid ruler and of a 2.5 MHz ultrasound transducer for the assessment of latero-lateral and antero-posterior chest diameters, respectively. We enrolled 100 consecutive patients (mean age 67.9 ± 14.5 years, 55% males), who underwent a two-plane CXR, for any clinical indication, over a four-month period. In all patients, the same radiologist calculated the conventional radiological HI (mean value 1.93 ± 0.35) and the same cardiologist used the above described new technique to measure the modified HI (mean value 1.99 ± 0.26). The Bland-Altman analysis showed tight limits of agreement (+ 0.37; - 0.51) between the two measurement methods, with a mild systematic overestimation of the new method as compared to the standard radiological HI. The Pearson's correlation analysis highlighted a strong correlation between the two methods (r = 0.81, p < 0.0001), while the Student's t test demonstrated a not statistically difference between the means (p = 0.12). The modified HI might allow a quick description of the chest conformation without radiological exposure and a more immediate comprehension of its possible influence on the cardiac kinetics and function, as assessed by echocardiography or other imaging modalities.

A comparison of altimeter and gravimetric geoids in the Tonga Trench and Indian Ocean areas

NASA Technical Reports Server (NTRS)

Rapp, R. H.

1980-01-01

Geoids computed from GEOS-3 altimeter data are compared with gravimetric geoids computed by various techniques for 30 x 30 deg areas in the Tonga Trench and the Indian Ocean. The gravimetric geoids were calculated using the standard Stokes integration with the Molodenskii truncation procedure, the modified Stokes integration suggested by Ostach (1970) and Meissl (1971) with modified Molodenskii truncation functions, and three sets of potential coefficients including one complete to degree 180. It is found that the modified Stokes procedure with a cap size of 10 deg provides better results when used with a combined altimeter terrestrial anomaly field data set. Excellent agreement at the plus or minus 1 m level is obtained between the altimeter and gravimetric geoid using the combined data set, with the modified Stokes procedure having a greater accuracy. Coefficients derived from the 180 x 180 solution are found to be of an accuracy comparable to that of the modified Stokes method, however to require six times less computational effort.

Couple of the Variational Iteration Method and Fractional-Order Legendre Functions Method for Fractional Differential Equations

PubMed Central

Song, Junqiang; Leng, Hongze; Lu, Fengshun

2014-01-01

We present a new numerical method to get the approximate solutions of fractional differential equations. A new operational matrix of integration for fractional-order Legendre functions (FLFs) is first derived. Then a modified variational iteration formula which can avoid “noise terms” is constructed. Finally a numerical method based on variational iteration method (VIM) and FLFs is developed for fractional differential equations (FDEs). Block-pulse functions (BPFs) are used to calculate the FLFs coefficient matrices of the nonlinear terms. Five examples are discussed to demonstrate the validity and applicability of the technique. PMID:24511303

Predicting the Performance of an Axial-Flow Compressor

NASA Technical Reports Server (NTRS)

Steinke, R. J.

1986-01-01

Stage-stacking computer code (STGSTK) developed for predicting off-design performance of multi-stage axial-flow compressors. Code uses meanline stagestacking method. Stage and cumulative compressor performance calculated from representative meanline velocity diagrams located at rotor inlet and outlet meanline radii. Numerous options available within code. Code developed so user modify correlations to suit their needs.

Modified Runge-Kutta methods for solving ODES. M.S. Thesis

NASA Technical Reports Server (NTRS)

Vanvu, T.

1981-01-01

A class of Runge-Kutta formulas is examined which permit the calculation of an accurate solution anywhere in the interval of integration. This is used in a code which seldom has to reject a step; rather it takes a reduced step if the estimated error is too large. The absolute stability implications of this are examined.

Amperometric determination of 6-mercaptopurine on functionalized multi-wall carbon nanotubes modified electrode by liquid chromatography coupled with microdialysis and its application to pharmacokinetics in rabbit.

PubMed

Cao, Xu-Ni; Lin, Li; Zhou, Yu-Yan; Shi, Guo-Yue; Zhang, Wen; Yamamoto, Katsunobu; Jin, Li-Tong

2003-07-27

In this paper, multi-wall carbon nanotubes functionalized with carboxylic groups modified electrode (MWNT-COOH CME) was fabricated. This chemically modified electrode (CME) can be used as the working electrode in the liquid chromatography for the determination of 6-mercaptopurine (6-MP). The results indicate that the CME exhibits efficiently electrocatalytic oxidation for 6-MP with relatively high sensitivity, stability and long-life. The peak currents of 6-MP are linear to its concentrations ranging from 4.0 x 10(-7) to 1.0 x 10(-4) mol l(-1) with the calculated detection limit (S/N=3) of 2.0 x 10(-7) mol l(-1). Coupled with microdialysis, the method has been successfully applied to the pharmacokinetic study of 6-MP in rabbit blood. This method provides a fast, sensible and simple technique for the pharmacokinetic study of 6-MP in vivo.

Formation flight and collision avoidance for multiple UAVs based on modified tentacle algorithm in unstructured environments

PubMed Central

2017-01-01

This paper presents a method for formation flight and collision avoidance of multiple UAVs. Due to the shortcomings such as collision avoidance caused by UAV’s high-speed and unstructured environments, this paper proposes a modified tentacle algorithm to ensure the high performance of collision avoidance. Different from the conventional tentacle algorithm which uses inverse derivation, the modified tentacle algorithm rapidly matches the radius of each tentacle and the steering command, ensuring that the data calculation problem in the conventional tentacle algorithm is solved. Meanwhile, both the speed sets and tentacles in one speed set are reduced and reconstructed so as to be applied to multiple UAVs. Instead of path iterative optimization, the paper selects the best tentacle to obtain the UAV collision avoidance path quickly. The simulation results show that the method presented in the paper effectively enhances the performance of flight formation and collision avoidance for multiple high-speed UAVs in unstructured environments. PMID:28763498

Analytic modified embedded atom potentials for HCP metals

NASA Astrophysics Data System (ADS)

Hu, Wangyu; Zhang, Bangwei; Huang, Baiyun; Gao, Fei; Bacon, David J.

2001-02-01

Analytic modified embedded atom method (AMEAM) type many-body potentials have been constructed for ten hcp metals: Be, Co, Hf, Mg, Re, Ru, Sc, Ti, Y and Zr. The potentials are parametrized using analytic functions and fitted to the cohesive energy, unrelaxed vacancy formation energy, five independent second-order elastic constants and two equilibrium conditions. Hence, each of the constructed potentials represents a stable hexagonal close-packed lattice with a particular non-ideal c/a ratio. In order to treat the metals with negative Cauchy pressure, a modified term has been added to the total energy. For all the metals considered, the hcp lattice is shown to be energetically most stable when compared with the fcc and bcc structure and the hcp lattice with ideal c/a. The activation energy for vacancy diffusion in these metals has been calculated. They agree well with experimental data available and those calculated by other authors for both monovacancy and divacancy mechanisms and the most possible diffusion paths are predicted. Stacking fault and surface energy have also been calculated and their values are lower than typical experimental data. Finally, the self-interstitial atom (SIA) formation energy and volume have been evaluated for eight possible sites. This calculation suggests that the basal split or crowdion is the most stable configuration for metals with a rather large deviation from the ideal c/a value and the non-basal dumbbell (C or S) is the most stable configuration for metals with c/a near ideal. The relationship between SIA formation energy and melting temperature roughly obeys a linear relation for most metals except Ru and Re.

A Modified CIPW Norm Calculation for Lunar Mare Basalts

NASA Technical Reports Server (NTRS)

Milliken, R. E.; Basu, A.

2000-01-01

CIPW norms of lunar mare basalts are anomalously low in pyroxene. A modified norm calculation allowing higher Ca, Ti, Al, Cr, and Mn in di' and hy' obtains closer matches between normative and modal mineralogy.

Numerical Calculation and Measurement of Nonlinear Acoustic Fields in Ultrasound Diagnosis

NASA Astrophysics Data System (ADS)

Kawagishi, Tetsuya; Saito, Shigemi; Mine, Yoshitaka

2002-05-01

In order to develop a tool for designing on the ultrasonic probe and its peripheral devices for tissue-harmonic-imaging systems, a study is carried out to compare the calculation and observation results of nonlinear acoustic fields for a diagnostic ultrasound system. The pulsed ultrasound with a center frequency of 2.5 MHz is emanated from a weakly focusing sector probe with a 6.5 mm aperture radius and a 50 mm focal length into an agar phantom with an attenuation coefficient of about 0.6 dB/cm/MHz or 1.2 dB/cm/MHz. The nonlinear acoustic field is measured using a needle-type hydrophone. The calculation is based on the Khokhlov-Zabolotskaya-Kuznetsov(KZK) equation which is modified so that the frequency dependence of the attenuation coefficient is the same as that in biological tissue. This equation is numerically solved with the implicit backward method employing the iterative method. The measured and calculated amplitude spectra show good agreement with each other.

Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

NASA Astrophysics Data System (ADS)

Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

2017-04-01

A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

Evaluation of radiographic interpretation competence of veterinary students in Finland.

PubMed

Koskinen, Heli I; Snellman, Marjatta

2009-01-01

In the evaluation of the clinical competence of veterinary students, many different definitions and methods are approved. Due to the increasing discussion of the quality of outcomes produced by newly graduated veterinarians, methods for the evaluation of clinical competencies should also be evaluated. In this study, this was done by comparing two qualitative evaluation schemes: the well-known structure of observed learning outcome (SOLO) taxonomy and a modification of this taxonomy. A case-based final radiologic examination was selected and the investigation was performed by classifying students' outcomes. These classes were finally put next to original (quantitative) scores and the statistical calculations were initiated. Significant correlations between taxonomies (0.53) and the modified taxonomy and original scores (0.66) were found and some qualitative similarities between evaluation methods were observed. In addition, some supplements were recommended for the structure of evaluation schemes, especially for the structure of the modified SOLO taxonomy.

Efficient evaluation of atom tunneling combined with electronic structure calculations.

PubMed

Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes

2018-03-14

Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

Hybrid quantitative MRI using chemical shift displacement and recovery-based simultaneous water and lipid imaging: A preliminary study.

PubMed

Ohno, Naoki; Miyati, Tosiaki; Suzuki, Shuto; Kan, Hirohito; Aoki, Toshitaka; Nakamura, Yoshitaka; Hiramatsu, Yuki; Kobayashi, Satoshi; Gabata, Toshifumi

2018-07-01

To suppress olefinic signals and enable simultaneous and quantitative estimation of multiple functional parameters associated with water and lipid, we investigated a modified method using chemical shift displacement and recovery-based separation of lipid tissue (SPLIT) involving acquisitions with different inversion times (TIs), echo times (TEs), and b-values. Single-shot diffusion echo-planar imaging (SSD-EPI) with multiple b-values (0-3000 s/mm 2 ) was performed without fat suppression to separate water and lipid images using the chemical shift displacement of lipid signals in the phase-encoding direction. An inversion pulse (TI = 292 ms) was applied to SSD-EPI to remove olefinic signals. Consecutively, SSD-EPI (b = 0 s/mm 2 ) was performed with TI = 0 ms and TE = 31.8 ms for T 1 and T 2 measurements, respectively. Under these conditions, transverse water and lipid images at the maximum diameter of the right calf were obtained in six healthy subjects. T 1 , T 2 , and the apparent diffusion coefficients (ADC) were then calculated for the tibialis anterior (TA), gastrocnemius (GM), and soleus (SL) muscles, tibialis bone marrow (TB), and subcutaneous fat (SF). Perfusion-related (D*) and restricted diffusion coefficients (D) were calculated for the muscles. Lastly, the lipid fractions (LF) of the muscles were determined after T 1 and T 2 corrections. The modified SPLIT method facilitated sufficient separation of water and lipid images of the calf, and the inversion pulse with TI of 292 ms effectively suppressed olefinic signals. All quantitative parameters obtained with the modified SPLIT method were found to be in general agreement with those previously reported in the literature. The modified SPLIT technique enabled sufficient suppression of olefinic signals and simultaneous acquisition of quantitative parameters including diffusion, perfusion, T 1 and T 2 relaxation times, and LF. Copyright © 2018. Published by Elsevier Inc.

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

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

Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less

The choice of statistical methods for comparisons of dosimetric data in radiotherapy.

PubMed

Chaikh, Abdulhamid; Giraud, Jean-Yves; Perrin, Emmanuel; Bresciani, Jean-Pierre; Balosso, Jacques

2014-09-18

Novel irradiation techniques are continuously introduced in radiotherapy to optimize the accuracy, the security and the clinical outcome of treatments. These changes could raise the question of discontinuity in dosimetric presentation and the subsequent need for practice adjustments in case of significant modifications. This study proposes a comprehensive approach to compare different techniques and tests whether their respective dose calculation algorithms give rise to statistically significant differences in the treatment doses for the patient. Statistical investigation principles are presented in the framework of a clinical example based on 62 fields of radiotherapy for lung cancer. The delivered doses in monitor units were calculated using three different dose calculation methods: the reference method accounts the dose without tissues density corrections using Pencil Beam Convolution (PBC) algorithm, whereas new methods calculate the dose with tissues density correction for 1D and 3D using Modified Batho (MB) method and Equivalent Tissue air ratio (ETAR) method, respectively. The normality of the data and the homogeneity of variance between groups were tested using Shapiro-Wilks and Levene test, respectively, then non-parametric statistical tests were performed. Specifically, the dose means estimated by the different calculation methods were compared using Friedman's test and Wilcoxon signed-rank test. In addition, the correlation between the doses calculated by the three methods was assessed using Spearman's rank and Kendall's rank tests. The Friedman's test showed a significant effect on the calculation method for the delivered dose of lung cancer patients (p <0.001). The density correction methods yielded to lower doses as compared to PBC by on average (-5 ± 4.4 SD) for MB and (-4.7 ± 5 SD) for ETAR. Post-hoc Wilcoxon signed-rank test of paired comparisons indicated that the delivered dose was significantly reduced using density-corrected methods as compared to the reference method. Spearman's and Kendall's rank tests indicated a positive correlation between the doses calculated with the different methods. This paper illustrates and justifies the use of statistical tests and graphical representations for dosimetric comparisons in radiotherapy. The statistical analysis shows the significance of dose differences resulting from two or more techniques in radiotherapy.

Use of convolution/superposition-based treatment planning system for dose calculations in the kilovoltage energy range

NASA Astrophysics Data System (ADS)

Alaei, Parham

2000-11-01

A number of procedures in diagnostic radiology and cardiology make use of long exposures to x rays from fluoroscopy units. Adverse effects of these long exposure times on the patients' skin have been documented in recent years. These include epilation, erythema, and, in severe cases, moist desquamation and tissue necrosis. Potential biological effects from these exposures to other organs include radiation-induced cataracts and pneumonitis. Although there have been numerous studies to measure or calculate the dose to skin from these procedures, there have only been a handful of studies to determine the dose to other organs. Therefore, there is a need for accurate methods to measure the dose in tissues and organs other than the skin. This research was concentrated in devising a method to determine accurately the radiation dose to these tissues and organs. The work was performed in several stages: First, a three dimensional (3D) treatment planning system used in radiation oncology was modified and complemented to make it usable with the low energies of x rays used in diagnostic radiology. Using the system for low energies required generation of energy deposition kernels using Monte Carlo methods. These kernels were generated using the EGS4 Monte Carlo system of codes and added to the treatment planning system. Following modification, the treatment planning system was evaluated for its accuracy of calculations in low energies within homogeneous and heterogeneous media. A study of the effects of lungs and bones on the dose distribution was also performed. The next step was the calculation of dose distributions in humanoid phantoms using this modified system. The system was used to calculate organ doses in these phantoms and the results were compared to those obtained from other methods. These dose distributions can subsequently be used to create dose-volume histograms (DVHs) for internal organs irradiated by these beams. Using this data and the concept of normal tissue complication probability (NTCP) developed for radiation oncology, the risk of future complications in a particular organ can be estimated.

AC and DC conductivity due to hopping mechanism in double ion doped ceramics

NASA Astrophysics Data System (ADS)

Rizwana, Mahboob, Syed; Sarah, P.

2018-04-01

Sr1-2xNaxNdxBi4Ti4O15 (x = 0.1, 0.2 and 0.4) system is prepared by sol gel method involving Pechini process of modified polymeric precursor method. Phase identification is done using X-ray diffraction. Conduction in prepared materials involves different mechanisms and is explained through detailed AC and DC conductivity studies. AC conductivity studies carried out on the samples at different frequencies and different temperatures gives more information about electrical transport. Exponents used in two term power relation helps us to understand the different hopping mechanism involved at low as well as high frequencies. Activation energies calculated from the Arrhenius plots are used to calculate activation energies at different temperatures and frequencies. Hopping frequency calculated from the measured data explains hopping of charge carriers at different temperatures. DC conductivity studies help us to know the role of oxygen vacancies in conduction.

A simple and accurate method for calculation of the structure factor of interacting charged spheres.

PubMed

Wu, Chu; Chan, Derek Y C; Tabor, Rico F

2014-07-15

Calculation of the structure factor of a system of interacting charged spheres based on the Ginoza solution of the Ornstein-Zernike equation has been developed and implemented on a stand-alone spreadsheet. This facilitates direct interactive numerical and graphical comparisons between experimental structure factors with the pioneering theoretical model of Hayter-Penfold that uses the Hansen-Hayter renormalisation correction. The method is used to fit example experimental structure factors obtained from the small-angle neutron scattering of a well-characterised charged micelle system, demonstrating that this implementation, available in the supplementary information, gives identical results to the Hayter-Penfold-Hansen approach for the structure factor, S(q) and provides direct access to the pair correlation function, g(r). Additionally, the intermediate calculations and outputs can be readily accessed and modified within the familiar spreadsheet environment, along with information on the normalisation procedure. Copyright © 2014 Elsevier Inc. All rights reserved.

Apparatus, Method and Program Storage Device for Determining High-Energy Neutron/Ion Transport to a Target of Interest

NASA Technical Reports Server (NTRS)

Wilson, John W. (Inventor); Tripathi, Ram K. (Inventor); Cucinotta, Francis A. (Inventor); Badavi, Francis F. (Inventor)

2012-01-01

An apparatus, method and program storage device for determining high-energy neutron/ion transport to a target of interest. Boundaries are defined for calculation of a high-energy neutron/ion transport to a target of interest; the high-energy neutron/ion transport to the target of interest is calculated using numerical procedures selected to reduce local truncation error by including higher order terms and to allow absolute control of propagated error by ensuring truncation error is third order in step size, and using scaling procedures for flux coupling terms modified to improve computed results by adding a scaling factor to terms describing production of j-particles from collisions of k-particles; and the calculated high-energy neutron/ion transport is provided to modeling modules to control an effective radiation dose at the target of interest.

Beam propagation modeling of modified volume Fresnel zone plates fabricated by femtosecond laser direct writing.

PubMed

Srisungsitthisunti, Pornsak; Ersoy, Okan K; Xu, Xianfan

2009-01-01

Light diffraction by volume Fresnel zone plates (VFZPs) is simulated by the Hankel transform beam propagation method (Hankel BPM). The method utilizes circularly symmetric geometry and small step propagation to calculate the diffracted wave fields by VFZP layers. It is shown that fast and accurate diffraction results can be obtained with the Hankel BPM. The results show an excellent agreement with the scalar diffraction theory and the experimental results. The numerical method allows more comprehensive studies of the VFZP parameters to achieve higher diffraction efficiency.

Soil conservation service curve number: How to take into account spatial and temporal variability

NASA Astrophysics Data System (ADS)

Rianna, M.; Orlando, D.; Montesarchio, V.; Russo, F.; Napolitano, F.

2012-09-01

The most commonly used method to evaluate rainfall excess, is the Soil Conservation Service (SCS) runoff curve number model. This method is based on the determination of the CN valuethat is linked with a hydrological soil group, cover type, treatment, hydrologic condition and antecedent runoff condition. To calculate the antecedent runoff condition the standard procedure needs to calculate the rainfall over the entire basin during the five days previous to the beginning of the event in order to simulate and then to use that volume of rainfall to calculate the antecedent moisture condition (AMC). This is necessary in order to obtain the correct curve number value. The value of the modified parameter is then kept constant throughout the whole event. The aim of this work is to evaluate the possibility of improving the curve number method. The various assumptions are focused on modifying those related to rainfall and the determination of an AMC condition and their role in the determination of the value of the curve number parameter. In order to consider the spatial variability we assumed that the rainfall which influences the AMC and the CN value does not account for the rainfall over the entire basin, but for the rainfall within a single cell where the basin domain is discretized. Furthermore, in order to consider the temporal variability of rainfall we assumed that the value of the CN of the single cell is not maintained constant during the whole event, but instead varies throughout it according to the time interval used to define the AMC conditions.

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.

A modified Dodge algorithm for the parabolized Navier-Stokes equation and compressible duct flows

NASA Technical Reports Server (NTRS)

Cooke, C. H.

1981-01-01

A revised version of Dodge's split-velocity method for numerical calculation of compressible duct flow was developed. The revision incorporates balancing of mass flow rates on each marching step in order to maintain front-to-back continuity during the calculation. The (checkerboard) zebra algorithm is applied to solution of the three dimensional continuity equation in conservative form. A second-order A-stable linear multistep method is employed in effecting a marching solution of the parabolized momentum equations. A checkerboard iteration is used to solve the resulting implicit nonlinear systems of finite-difference equations which govern stepwise transition. Qualitive agreement with analytical predictions and experimental results was obtained for some flows with well-known solutions.

An improved computer program for calculating the theoretical performance parameters of a propeller type wind turbine. An appendix to the final report on feasibility of using wind power to pump irrigation water (Texas). [PROP Code

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

Barieau, R.E.

1977-03-01

The PROP Program of Wilson and Lissaman has been modified by adding the Newton-Raphson Method and a Step Wise Search Method, as options for the method of solution. In addition, an optimization method is included. Twist angles, tip speed ratio and the pitch angle may be varied to produce maximum power coefficient. The computer program listing is presented along with sample input and output data. Further improvements to the program are discussed.

Prediction of flood abnormalities for improved public safety using a modified adaptive neuro-fuzzy inference system.

PubMed

Aqil, M; Kita, I; Yano, A; Nishiyama, S

2006-01-01

It is widely accepted that an efficient flood alarm system may significantly improve public safety and mitigate economical damages caused by inundations. In this paper, a modified adaptive neuro-fuzzy system is proposed to modify the traditional neuro-fuzzy model. This new method employs a rule-correction based algorithm to replace the error back propagation algorithm that is employed by the traditional neuro-fuzzy method in backward pass calculation. The final value obtained during the backward pass calculation using the rule-correction algorithm is then considered as a mapping function of the learning mechanism of the modified neuro-fuzzy system. Effectiveness of the proposed identification technique is demonstrated through a simulation study on the flood series of the Citarum River in Indonesia. The first four-year data (1987 to 1990) was used for model training/calibration, while the other remaining data (1991 to 2002) was used for testing the model. The number of antecedent flows that should be included in the input variables was determined by two statistical methods, i.e. autocorrelation and partial autocorrelation between the variables. Performance accuracy of the model was evaluated in terms of two statistical indices, i.e. mean average percentage error and root mean square error. The algorithm was developed in a decision support system environment in order to enable users to process the data. The decision support system is found to be useful due to its interactive nature, flexibility in approach, and evolving graphical features, and can be adopted for any similar situation to predict the streamflow. The main data processing includes gauging station selection, input generation, lead-time selection/generation, and length of prediction. This program enables users to process the flood data, to train/test the model using various input options, and to visualize results. The program code consists of a set of files, which can be modified as well to match other purposes. This program may also serve as a tool for real-time flood monitoring and process control. The results indicate that the modified neuro-fuzzy model applied to the flood prediction seems to have reached encouraging results for the river basin under examination. The comparison of the modified neuro-fuzzy predictions with the observed data was satisfactory, where the error resulted from the testing period was varied between 2.632% and 5.560%. Thus, this program may also serve as a tool for real-time flood monitoring and process control.

New Method for Solving Inductive Electric Fields in the Ionosphere

NASA Astrophysics Data System (ADS)

Vanhamäki, H.

2005-12-01

We present a new method for calculating inductive electric fields in the ionosphere. It is well established that on large scales the ionospheric electric field is a potential field. This is understandable, since the temporal variations of large scale current systems are generally quite slow, in the timescales of several minutes, so inductive effects should be small. However, studies of Alfven wave reflection have indicated that in some situations inductive phenomena could well play a significant role in the reflection process, and thus modify the nature of ionosphere-magnetosphere coupling. The input to our calculation method are the time series of the potential part of the ionospheric electric field together with the Hall and Pedersen conductances. The output is the time series of the induced rotational part of the ionospheric electric field. The calculation method works in the time-domain and can be used with non-uniform, time-dependent conductances. In addition no particular symmetry requirements are imposed on the input potential electric field. The presented method makes use of special non-local vector basis functions called Cartesian Elementary Current Systems (CECS). This vector basis offers a convenient way of representing curl-free and divergence-free parts of 2-dimensional vector fields and makes it possible to solve the induction problem using simple linear algebra. The new calculation method is validated by comparing it with previously published results for Alfven wave reflection from uniformly conducting ionosphere.

Time-dependent simulation of oblique MHD cosmic-ray shocks using the two-fluid model

NASA Technical Reports Server (NTRS)

Frank, Adam; Jones, T. W.; Ryu, Dongsu

1995-01-01

Using a new, second-order accurate numerical method we present dynamical simulations of oblique MHD cosmic-ray (CR)-modified plane shock evolution. Most of the calculations are done with a two-fluid model for diffusive shock acceleration, but we provide also comparisons between a typical shock computed that way against calculations carried out using the more complete, momentum-dependent, diffusion-advection equation. We also illustrate a test showing that these simulations evolve to dynamical equilibria consistent with previously published steady state analytic calculations for such shocks. In order to improve understanding of the dynamical role of magnetic fields in shocks modified by CR pressure we have explored for time asymptotic states the parameter space of upstream fast mode Mach number, M(sub f), and plasma beta. We compile the results into maps of dynamical steady state CR acceleration efficiency, epsilon(sub c). We have run simulations using constant, and nonisotropic, obliquity (and hence spatially) dependent forms of the diffusion coefficient kappa. Comparison of the results shows that while the final steady states achieved are the same in each case, the history of CR-MHD shocks can be strongly modified by variations in kappa and, therefore, in the acceleration timescale. Also, the coupling of CR and MHD in low beta, oblique shocks substantially influences the transient density spike that forms in strongly CR-modified shocks. We find that inside the density spike a MHD slow mode wave can be generated that eventually steepens into a shock. A strong layer develops within the density spike, driven by MHD stresses. We conjecture that currents in the shear layer could, in nonplanar flows, results in enhanced particle accretion through drift acceleration.

DNA melting profiles from a matrix method.

PubMed

Poland, Douglas

2004-02-05

In this article we give a new method for the calculation of DNA melting profiles. Based on the matrix formulation of the DNA partition function, the method relies for its efficiency on the fact that the required matrices are very sparse, essentially reducing matrix multiplication to vector multiplication and thus making the computer time required to treat a DNA molecule containing N base pairs proportional to N(2). A key ingredient in the method is the result that multiplication by the inverse matrix can also be reduced to vector multiplication. The task of calculating the melting profile for the entire genome is further reduced by treating regions of the molecule between helix-plateaus, thus breaking the molecule up into independent parts that can each be treated individually. The method is easily modified to incorporate changes in the assignment of statistical weights to the different structural features of DNA. We illustrate the method using the genome of Haemophilus influenzae. Copyright 2003 Wiley Periodicals, Inc.

High-Temperature Thermal Conductivity Measurement Apparatus Based on Guarded Hot Plate Method

NASA Astrophysics Data System (ADS)

Turzo-Andras, E.; Magyarlaki, T.

2017-10-01

An alternative calibration procedure has been applied using apparatus built in-house, created to optimize thermal conductivity measurements. The new approach compared to those of usual measurement procedures of thermal conductivity by guarded hot plate (GHP) consists of modified design of the apparatus, modified position of the temperature sensors and new conception in the calculation method, applying the temperature at the inlet section of the specimen instead of the temperature difference across the specimen. This alternative technique is suitable for eliminating the effect of thermal contact resistance arising between a rigid specimen and the heated plate, as well as accurate determination of the specimen temperature and of the heat loss at the lateral edge of the specimen. This paper presents an overview of the specific characteristics of the newly developed "high-temperature thermal conductivity measurement apparatus" based on the GHP method, as well as how the major difficulties are handled in the case of this apparatus, as compared to the common GHP method that conforms to current international standards.

Improvements to Level Set, Immersed Boundary methods for Interface Tracking

NASA Astrophysics Data System (ADS)

Vogl, Chris; Leveque, Randy

2014-11-01

It is not uncommon to find oneself solving a moving boundary problem under flow in the context of some application. Of particular interest is when the moving boundary exerts a curvature-dependent force on the liquid. Such a force arises when observing a boundary that is resistant to bending or has surface tension. Numerically speaking, stable numerical computation of the curvature can be difficult as it is often described in terms of high-order derivatives of either marker particle positions or of a level set function. To address this issue, the level set method is modified to track not only the position of the boundary, but the curvature as well. The definition of the signed-distance function that is used to modify the level set method is also used to develop an interpolation-free, closest-point method. These improvements are used to simulate a bending-resistant, inextensible boundary under shear flow to highlight area and volume conservation, as well as stable curvature calculation. Funded by a NSF MSPRF grant.

A dynamic aerodynamic resistance approach to calculate high resolution sensible heat fluxes in urban areas

NASA Astrophysics Data System (ADS)

Crawford, Ben; Grimmond, Sue; Kent, Christoph; Gabey, Andrew; Ward, Helen; Sun, Ting; Morrison, William

2017-04-01

Remotely sensed data from satellites have potential to enable high-resolution, automated calculation of urban surface energy balance terms and inform decisions about urban adaptations to environmental change. However, aerodynamic resistance methods to estimate sensible heat flux (QH) in cities using satellite-derived observations of surface temperature are difficult in part due to spatial and temporal variability of the thermal aerodynamic resistance term (rah). In this work, we extend an empirical function to estimate rah using observational data from several cities with a broad range of surface vegetation land cover properties. We then use this function to calculate spatially and temporally variable rah in London based on high-resolution (100 m) land cover datasets and in situ meteorological observations. In order to calculate high-resolution QH based on satellite-observed land surface temperatures, we also develop and employ novel methods to i) apply source area-weighted averaging of surface and meteorological variables across the study spatial domain, ii) calculate spatially variable, high-resolution meteorological variables (wind speed, friction velocity, and Obukhov length), iii) incorporate spatially interpolated urban air temperatures from a distributed sensor network, and iv) apply a modified Monte Carlo approach to assess uncertainties with our results, methods, and input variables. Modeled QH using the aerodynamic resistance method is then compared to in situ observations in central London from a unique network of scintillometers and eddy-covariance measurements.

Jacobi Shape Transitions Within the LSD Model and the Skyrme-Etf Approach

NASA Astrophysics Data System (ADS)

Bartel, Johann; Pomorski, Krzysztof

The "Modified Funny-Hills parametrisation" is used together with the Lublin-Strasbourg Drop Model to evaluate the stability of rotating nuclei. The Jacobi transition into triaxial shapes is studied. By a comparison with selfconsistent semiclassical calculations in the framework of the Extended Thomas-Fermi method, the validity of the present approach is demonstrated and possible improvements are indicated.

Sound Radiated by a Wave-Like Structure in a Compressible Jet

NASA Technical Reports Server (NTRS)

Golubev, V. V.; Prieto, A. F.; Mankbadi, R. R.; Dahl, M. D.; Hixon, R.

2003-01-01

This paper extends the analysis of acoustic radiation from the source model representing spatially-growing instability waves in a round jet at high speeds. Compared to previous work, a modified approach to the sound source modeling is examined that employs a set of solutions to linearized Euler equations. The sound radiation is then calculated using an integral surface method.

Tables of isentropic expansions of parahydrogen and related transport properties for total temperatures from 25 K to 300 K and for total pressures from 1 ATM to 10 ATM

NASA Technical Reports Server (NTRS)

Haut, R. C.; Adcock, J. B.

1976-01-01

The isentropic expansions of parahydrogen at various total pressures and total temperatures were numerically determined by iterating Mach number and by using a modified interval halving method. The calculated isentropic values and related properties are presented in tabulated form.

Muon simulations for Super-Kamiokande, KamLAND, and CHOOZ

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

Tang, Alfred; Horton-Smith, Glenn; Kudryavtsev, Vitaly A.

2006-09-01

Muon backgrounds at Super-Kamiokande, KamLAND, and CHOOZ are calculated using MUSIC. A modified version of the Gaisser sea-level muon distribution and a well-tested Monte Carlo integration method are introduced. Average muon energy, flux, and rate are tabulated. Plots of average energy and angular distributions are given. Implications for muon tracker design in future experiments are discussed.

Connotations of pixel-based scale effect in remote sensing and the modified fractal-based analysis method

NASA Astrophysics Data System (ADS)

Feng, Guixiang; Ming, Dongping; Wang, Min; Yang, Jianyu

2017-06-01

Scale problems are a major source of concern in the field of remote sensing. Since the remote sensing is a complex technology system, there is a lack of enough cognition on the connotation of scale and scale effect in remote sensing. Thus, this paper first introduces the connotations of pixel-based scale and summarizes the general understanding of pixel-based scale effect. Pixel-based scale effect analysis is essentially important for choosing the appropriate remote sensing data and the proper processing parameters. Fractal dimension is a useful measurement to analysis pixel-based scale. However in traditional fractal dimension calculation, the impact of spatial resolution is not considered, which leads that the scale effect change with spatial resolution can't be clearly reflected. Therefore, this paper proposes to use spatial resolution as the modified scale parameter of two fractal methods to further analyze the pixel-based scale effect. To verify the results of two modified methods (MFBM (Modified Windowed Fractal Brownian Motion Based on the Surface Area) and MDBM (Modified Windowed Double Blanket Method)); the existing scale effect analysis method (information entropy method) is used to evaluate. And six sub-regions of building areas and farmland areas were cut out from QuickBird images to be used as the experimental data. The results of the experiment show that both the fractal dimension and information entropy present the same trend with the decrease of spatial resolution, and some inflection points appear at the same feature scales. Further analysis shows that these feature scales (corresponding to the inflection points) are related to the actual sizes of the geo-object, which results in fewer mixed pixels in the image, and these inflection points are significantly indicative of the observed features. Therefore, the experiment results indicate that the modified fractal methods are effective to reflect the pixel-based scale effect existing in remote sensing data and it is helpful to analyze the observation scale from different aspects. This research will ultimately benefit for remote sensing data selection and application.

Quantification of regional myocardial blood flow estimation with three-dimensional dynamic rubidium-82 PET and modified spillover correction model.

PubMed

Katoh, Chietsugu; Yoshinaga, Keiichiro; Klein, Ran; Kasai, Katsuhiko; Tomiyama, Yuuki; Manabe, Osamu; Naya, Masanao; Sakakibara, Mamoru; Tsutsui, Hiroyuki; deKemp, Robert A; Tamaki, Nagara

2012-08-01

Myocardial blood flow (MBF) estimation with (82)Rubidium ((82)Rb) positron emission tomography (PET) is technically difficult because of the high spillover between regions of interest, especially due to the long positron range. We sought to develop a new algorithm to reduce the spillover in image-derived blood activity curves, using non-uniform weighted least-squares fitting. Fourteen volunteers underwent imaging with both 3-dimensional (3D) (82)Rb and (15)O-water PET at rest and during pharmacological stress. Whole left ventricular (LV) (82)Rb MBF was estimated using a one-compartment model, including a myocardium-to-blood spillover correction to estimate the corresponding blood input function Ca(t)(whole). Regional K1 values were calculated using this uniform global input function, which simplifies equations and enables robust estimation of MBF. To assess the robustness of the modified algorithm, inter-operator repeatability of 3D (82)Rb MBF was compared with a previously established method. Whole LV correlation of (82)Rb MBF with (15)O-water MBF was better (P < .01) with the modified spillover correction method (r = 0.92 vs r = 0.60). The modified method also yielded significantly improved inter-operator repeatability of regional MBF quantification (r = 0.89) versus the established method (r = 0.82) (P < .01). A uniform global input function can suppress LV spillover into the image-derived blood input function, resulting in improved precision for MBF quantification with 3D (82)Rb PET.

Assessment of sedation level for endoscopic retrograde cholangiopancreatography - a prospective validation study.

PubMed

Jokelainen, Jarno; Mustonen, Harri; Kylänpää, Leena; Udd, Marianne; Lindström, Outi; Pöyhiä, Reino

2018-03-01

There is no consensus on how to assess the depth of sedation for endoscopic retrograde cholangiopancreatography (ERCP). This study was carried out in order to evaluate different methods of assessment of depth of sedation: bispectral index (BiS), modified Richmond Agitation/Sedation Scale (mRASS), modified Ramsay Sedation Scale (mRSS) and modified Observer Assessment of Alertness and Sedation (mOAAS) and their applicability to clinical practice. Two hundred patients were recruited. Sedation was given by standard clinical practice using propofol sedation or patient controlled sedation. Sedation was assessed on all patients using the above-mentioned methods. BiS was considered the reference point for sedation scales. Cronbach's alpha was calculated to determine the consistency of different scales in respect to each other and prediction probability and Spearman's correlation coefficients of sedation scales were calculated to show the relationship between sedation scales and BiS. All scales showed high reliability with overall Cronbach's alpha 0.943. Dropping scales suggested better consistency between mOAAS, mRSS and mRASS than with BiS. Spearman's correlation and prediction probability showed similar results with all tested scales: mOAAS (0.695, 0.739), mRSS (0.673, 0.735), mRASS (0.683, 0.738), p < .01 for all scales. All tested methods were found to be reliable in the assessment of the depth of sedation when compared with each other. However, mRASS, mRSS and mOAAS require the patient to respond to verbal or tactile stimulus, which may impair execution of ERCP, whereas BiS information is collected directly from electroencephalogram and thus may be preferable in clinical setting.

STGSTK- PREDICTING MULTISTAGE AXIAL-FLOW COMPRESSOR PERFORMANCE BY A MEANLINE STAGE-STACKING METHOD

NASA Technical Reports Server (NTRS)

Steinke, R. J.

1994-01-01

The STGSTK computer program was developed for predicting the off-design performance of multistage axial-flow compressors. The axial-flow compressor is widely used in aircraft engines. In addition to its inherent advantage of high mass flow per frontal area, it can exhibit very good aerodynamic performance. However, good aerodynamic performance over an acceptable range of operating conditions is not easily attained. STGSTK provides an analytical tool for the development of new compressor designs. The simplicity of a one-dimensional compressible flow model enables the stage-stacking method used in STGSTK to have excellent convergence properties and short computer run times. Also, the simplicity of the model makes STGSTK a manageable code that eases the incorporation, or modification, of empirical correlations directly linked to test data. Thus, the user can adapt the code to meet varying design needs. STGSTK uses a meanline stage-stacking method to predict off-design performance. Stage and cumulative compressor performance is calculated from representative meanline velocity diagrams located at rotor inlet and outlet meanline radii. STGSTK includes options for the following: 1) non-dimensional stage characteristics may be input directly or calculated from stage design performance input, 2) stage characteristics may be modified for off-design speed and blade reset, and 3) rotor design deviation angle may be modified for off-design flow, speed, and blade setting angle. Many of the code's options use correlations that are normally obtained from experimental data. The STGSTK user may modify these correlations as needed. This program is written in FORTRAN IV for batch execution and has been implemented on an IBM 370 series computer with a central memory requirement of approximately 85K of 8 bit bytes. STGSTK was developed in 1982.

SU-F-T-192: Study of Robustness Analysis Method of Multiple Field Optimized IMPT Plans for Head & Neck Patients

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

Li, Y; Wang, X; Li, H

Purpose: Proton therapy is more sensitive to uncertainties than photon treatments due to protons’ finite range depending on the tissue density. Worst case scenario (WCS) method originally proposed by Lomax has been adopted in our institute for robustness analysis of IMPT plans. This work demonstrates that WCS method is sufficient enough to take into account of the uncertainties which could be encountered during daily clinical treatment. Methods: A fast and approximate dose calculation method is developed to calculate the dose for the IMPT plan under different setup and range uncertainties. Effects of two factors, inversed square factor and range uncertainty,more » are explored. WCS robustness analysis method was evaluated using this fast dose calculation method. The worst-case dose distribution was generated by shifting isocenter by 3 mm along x,y and z directions and modifying stopping power ratios by ±3.5%. 1000 randomly perturbed cases in proton range and x, yz directions were created and the corresponding dose distributions were calculated using this approximated method. DVH and dosimetric indexes of all 1000 perturbed cases were calculated and compared with the result using worst case scenario method. Results: The distributions of dosimetric indexes of 1000 perturbed cases were generated and compared with the results using worst case scenario. For D95 of CTVs, at least 97% of 1000 perturbed cases show higher values than the one of worst case scenario. For D5 of CTVs, at least 98% of perturbed cases have lower values than worst case scenario. Conclusion: By extensively calculating the dose distributions under random uncertainties, WCS method was verified to be reliable in evaluating the robustness level of MFO IMPT plans of H&N patients. The extensively sampling approach using fast approximated method could be used in evaluating the effects of different factors on the robustness level of IMPT plans in the future.« less

Multi-level slug tests in highly permeable formations: 2. Hydraulic conductivity identification, method verification, and field applications

USGS Publications Warehouse

Zlotnik, V.A.; McGuire, V.L.

1998-01-01

Using the developed theory and modified Springer-Gelhar (SG) model, an identification method is proposed for estimating hydraulic conductivity from multi-level slug tests. The computerized algorithm calculates hydraulic conductivity from both monotonic and oscillatory well responses obtained using a double-packer system. Field verification of the method was performed at a specially designed fully penetrating well of 0.1-m diameter with a 10-m screen in a sand and gravel alluvial aquifer (MSEA site, Shelton, Nebraska). During well installation, disturbed core samples were collected every 0.6 m using a split-spoon sampler. Vertical profiles of hydraulic conductivity were produced on the basis of grain-size analysis of the disturbed core samples. These results closely correlate with the vertical profile of horizontal hydraulic conductivity obtained by interpreting multi-level slug test responses using the modified SG model. The identification method was applied to interpret the response from 474 slug tests in 156 locations at the MSEA site. More than 60% of responses were oscillatory. The method produced a good match to experimental data for both oscillatory and monotonic responses using an automated curve matching procedure. The proposed method allowed us to drastically increase the efficiency of each well used for aquifer characterization and to process massive arrays of field data. Recommendations generalizing this experience to massive application of the proposed method are developed.Using the developed theory and modified Springer-Gelhar (SG) model, an identification method is proposed for estimating hydraulic conductivity from multi-level slug tests. The computerized algorithm calculates hydraulic conductivity from both monotonic and oscillatory well responses obtained using a double-packer system. Field verification of the method was performed at a specially designed fully penetrating well of 0.1-m diameter with a 10-m screen in a sand and gravel alluvial aquifer (MSEA site, Shelton, Nebraska). During well installation, disturbed core samples were collected every 0.6 m using a split-spoon sampler. Vertical profiles of hydraulic conductivity were produced on the basis of grain-size analysis of the disturbed core samples. These results closely correlate with the vertical profile of horizontal hydraulic conductivity obtained by interpreting multi-level slug test responses using the modified SG model. The identification method was applied to interpret the response from 474 slug tests in 156 locations at the MSEA site. More than 60% of responses were oscillatory. The method produced a good match to experimental data for both oscillatory and monotonic responses using an automated curve matching procedure. The proposed method allowed us to drastically increase the efficiency of each well used for aquifer characterization and to process massive arrays of field data. Recommendations generalizing this experience to massive application of the proposed method are developed.

Ab initio calculations for non-strange and strange few-baryon systems

NASA Astrophysics Data System (ADS)

Leidemann, Winfried

2018-03-01

Concerning the non-strange particle systems the low-energy excitation spectra of the three- and four-body helium isotopes are studied. Objects of the study are the astrophysical S-factor S12 of the radiative proton deuteron capture d(p, )3He and the width of the 4He isoscalar monopole resonance. Both observables are calculated using the Lorentz integral transform (LIT) method. The LIT equations are solved via expansions of the LIT states on a specifically modified hyperspherical harmonics (HH) basis. It is illustrated that at low energies such a modification allows to work with much higher LIT resolutions than with an unmodified HH basis. It is discussed that this opens up the possibility to determine astrophysical S-factors as well as the width of low-lying resonances with the LIT method. In the sector of strange baryon systems binding energies of the hypernucleus _Λ ^3{{H}} H are calculated using a nonsymmetrized HH basis. The results are compared with those calculated by various other groups with different methods. For all the considered non-strange and strange baryon systems it is shown that high-precision results are obtained.

Uranium phase diagram from first principles

NASA Astrophysics Data System (ADS)

Yanilkin, Alexey; Kruglov, Ivan; Migdal, Kirill; Oganov, Artem; Pokatashkin, Pavel; Sergeev, Oleg

2017-06-01

The work is devoted to the investigation of uranium phase diagram up to pressure of 1 TPa and temperature of 15 kK based on density functional theory. First of all the comparison of pseudopotential and full potential calculations is carried out for different uranium phases. In the second step, phase diagram at zero temperature is investigated by means of program USPEX and pseudopotential calculations. Stable and metastable structures with close energies are selected. In order to obtain phase diagram at finite temperatures the preliminary selection of stable phases is made by free energy calculation based on small displacement method. For remaining candidates the accurate values of free energy are obtained by means of thermodynamic integration method (TIM). For this purpose quantum molecular dynamics are carried out at different volumes and temperatures. Interatomic potentials based machine learning are developed in order to consider large systems and long times for TIM. The potentials reproduce the free energy with the accuracy 1-5 meV/atom, which is sufficient for prediction of phase transitions. The equilibrium curves of different phases are obtained based on free energies. Melting curve is calculated by modified Z-method with developed potential.

Optical properties of reduced graphene oxide and CuFe2O4 composites in the IR region

NASA Astrophysics Data System (ADS)

Ma, De-yue; Li, Xiao-xia; Guo, Yu-xiang; Zeng, Yu-run

2018-01-01

The complex refractive index of reduced graphene oxide and CuFe2O4 composites prepared by hydrothermal method was calculated using infrared Micro-reflective spectra and K-K relation, and the calculation errors were analyzed according to its IR transmission and spectral reflectivity calculated by Fresnel formula. And then normal emissivity of the composite in IR atmospheric window was calculated by means of Fresnel formula and modified refraction angle formula. The calculation accuracy was verified by comparing measured normal total emissivity with the calculated one. The results show that complex refractive index and normal emissivity calculated by the formulas have a high accuracy. It has been found that the composite has a good absorption and radiation characteristics in IR atmospheric window and a strong scattering ability in middle IR region by analyzing its extinction, absorption and radiation properties in IR region. Therefore, it may be used as IR absorption, extinction and radiation materials in some special fields.

Locating hazardous gas leaks in the atmosphere via modified genetic, MCMC and particle swarm optimization algorithms

NASA Astrophysics Data System (ADS)

Wang, Ji; Zhang, Ru; Yan, Yuting; Dong, Xiaoqiang; Li, Jun Ming

2017-05-01

Hazardous gas leaks in the atmosphere can cause significant economic losses in addition to environmental hazards, such as fires and explosions. A three-stage hazardous gas leak source localization method was developed that uses movable and stationary gas concentration sensors. The method calculates a preliminary source inversion with a modified genetic algorithm (MGA) and has the potential to crossover with eliminated individuals from the population, following the selection of the best candidate. The method then determines a search zone using Markov Chain Monte Carlo (MCMC) sampling, utilizing a partial evaluation strategy. The leak source is then accurately localized using a modified guaranteed convergence particle swarm optimization algorithm with several bad-performing individuals, following selection of the most successful individual with dynamic updates. The first two stages are based on data collected by motionless sensors, and the last stage is based on data from movable robots with sensors. The measurement error adaptability and the effect of the leak source location were analyzed. The test results showed that this three-stage localization process can localize a leak source within 1.0 m of the source for different leak source locations, with measurement error standard deviation smaller than 2.0.

NLTE steady-state response matrix method.

NASA Astrophysics Data System (ADS)

Faussurier, G.; More, R. M.

2000-05-01

A connection between atomic kinetics and non-equilibrium thermodynamics has been recently established by using a collisional-radiative model modified to include line absorption. The calculated net emission can be expressed as a non-local thermodynamic equilibrium (NLTE) symmetric response matrix. In the paper, this connection is extended to both cases of the average-atom model and the Busquet's model (RAdiative-Dependent IOnization Model, RADIOM). The main properties of the response matrix still remain valid. The RADIOM source function found in the literature leads to a diagonal response matrix, stressing the absence of any frequency redistribution among the frequency groups at this order of calculation.

Efficient method for the calculation of mean extinction. II. Analyticity of the complex extinction efficiency of homogeneous spheroids and finite cylinders.

PubMed

Xing, Z F; Greenberg, J M

1994-08-20

The analyticity of the complex extinction efficiency is examined numerically in the size-parameter domain for homogeneous prolate and oblate spheroids and finite cylinders. The T-matrix code, which is the most efficient program available to date, is employed to calculate the individual particle-extinction efficiencies. Because of its computational limitations in the size-parameter range, a slightly modified Hilbert-transform algorithm is required to establish the analyticity numerically. The findings concerning analyticity that we reported for spheres (Astrophys. J. 399, 164-175, 1992) apply equally to these nonspherical particles.

Pre-test probability of obstructive coronary stenosis in patients undergoing coronary CT angiography: Comparative performance of the modified diamond-Forrester algorithm versus methods incorporating cardiovascular risk factors.

PubMed

Ferreira, António Miguel; Marques, Hugo; Tralhão, António; Santos, Miguel Borges; Santos, Ana Rita; Cardoso, Gonçalo; Dores, Hélder; Carvalho, Maria Salomé; Madeira, Sérgio; Machado, Francisco Pereira; Cardim, Nuno; de Araújo Gonçalves, Pedro

2016-11-01

Current guidelines recommend the use of the Modified Diamond-Forrester (MDF) method to assess the pre-test likelihood of obstructive coronary artery disease (CAD). We aimed to compare the performance of the MDF method with two contemporary algorithms derived from multicenter trials that additionally incorporate cardiovascular risk factors: the calculator-based 'CAD Consortium 2' method, and the integer-based CONFIRM score. We assessed 1069 consecutive patients without known CAD undergoing coronary CT angiography (CCTA) for stable chest pain. Obstructive CAD was defined as the presence of coronary stenosis ≥50% on 64-slice dual-source CT. The three methods were assessed for calibration, discrimination, net reclassification, and changes in proposed downstream testing based upon calculated pre-test likelihoods. The observed prevalence of obstructive CAD was 13.8% (n=147). Overestimations of the likelihood of obstructive CAD were 140.1%, 9.8%, and 18.8%, respectively, for the MDF, CAD Consortium 2 and CONFIRM methods. The CAD Consortium 2 showed greater discriminative power than the MDF method, with a C-statistic of 0.73 vs. 0.70 (p<0.001), while the CONFIRM score did not (C-statistic 0.71, p=0.492). Reclassification of pre-test likelihood using the 'CAD Consortium 2' or CONFIRM scores resulted in a net reclassification improvement of 0.19 and 0.18, respectively, which would change the diagnostic strategy in approximately half of the patients. Newer risk factor-encompassing models allow for a more precise estimation of pre-test probabilities of obstructive CAD than the guideline-recommended MDF method. Adoption of these scores may improve disease prediction and change the diagnostic pathway in a significant proportion of patients. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

On Analytical Solutions of f(R) Modified Gravity Theories in FLRW Cosmologies

NASA Astrophysics Data System (ADS)

Domazet, Silvije; Radovanović, Voja; Simonović, Marko; Štefančić, Hrvoje

2013-02-01

A novel analytical method for f(R) modified theories without matter in Friedmann-Lemaitre-Robertson-Walker (FLRW) spacetimes is introduced. The equation of motion for the scale factor in terms of cosmic time is reduced to the equation for the evolution of the Ricci scalar R with the Hubble parameter H. The solution of equation of motion for actions of the form of power law in Ricci scalar R is presented with a detailed elaboration of the action quadratic in R. The reverse use of the introduced method is exemplified in finding functional forms f(R), which leads to specified scale factor functions. The analytical solutions are corroborated by numerical calculations with excellent agreement. Possible further applications to the phases of inflationary expansion and late-time acceleration as well as f(R) theories with radiation are outlined.

A modified Wald interval for the area under the ROC curve (AUC) in diagnostic case-control studies

PubMed Central

2014-01-01

Background The area under the receiver operating characteristic (ROC) curve, referred to as the AUC, is an appropriate measure for describing the overall accuracy of a diagnostic test or a biomarker in early phase trials without having to choose a threshold. There are many approaches for estimating the confidence interval for the AUC. However, all are relatively complicated to implement. Furthermore, many approaches perform poorly for large AUC values or small sample sizes. Methods The AUC is actually a probability. So we propose a modified Wald interval for a single proportion, which can be calculated on a pocket calculator. We performed a simulation study to compare this modified Wald interval (without and with continuity correction) with other intervals regarding coverage probability and statistical power. Results The main result is that the proposed modified Wald intervals maintain and exploit the type I error much better than the intervals of Agresti-Coull, Wilson, and Clopper-Pearson. The interval suggested by Bamber, the Mann-Whitney interval without transformation and also the interval of the binormal AUC are very liberal. For small sample sizes the Wald interval with continuity has a comparable coverage probability as the LT interval and higher power. For large sample sizes the results of the LT interval and of the Wald interval without continuity correction are comparable. Conclusions If individual patient data is not available, but only the estimated AUC and the total sample size, the modified Wald intervals can be recommended as confidence intervals for the AUC. For small sample sizes the continuity correction should be used. PMID:24552686

Averaged kick maps: less noise, more signal…and probably less bias

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

Pražnikar, Jure; Afonine, Pavel V.; Gunčar, Gregor

2009-09-01

Averaged kick maps are the sum of a series of individual kick maps, where each map is calculated from atomic coordinates modified by random shifts. These maps offer the possibility of an improved and less model-biased map interpretation. Use of reliable density maps is crucial for rapid and successful crystal structure determination. Here, the averaged kick (AK) map approach is investigated, its application is generalized and it is compared with other map-calculation methods. AK maps are the sum of a series of kick maps, where each kick map is calculated from atomic coordinates modified by random shifts. As such, theymore » are a numerical analogue of maximum-likelihood maps. AK maps can be unweighted or maximum-likelihood (σ{sub A}) weighted. Analysis shows that they are comparable and correspond better to the final model than σ{sub A} and simulated-annealing maps. The AK maps were challenged by a difficult structure-validation case, in which they were able to clarify the problematic region in the density without the need for model rebuilding. The conclusion is that AK maps can be useful throughout the entire progress of crystal structure determination, offering the possibility of improved map interpretation.« less

Power-Factor and Torque Calculation under Consideration of Cross Saturation of the Interior Permanent Magnet Synchronous Motor with Brushless Field Excitation

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

Lee, Seong T; Burress, Timothy A; Tolbert, Leon M

2009-01-01

This paper introduces a new method for calculating the power factor and output torque by considering the cross saturation between direct-axis (d-axis) and quadrature-axis (q-axis) of an interior permanent magnet synchronous motor (IPMSM). The conventional two-axis IPMSM model is modified to include the cross saturation effect by adding the cross-coupled inductance terms. This paper also contains the new method of calculating the cross-coupled inductance values as well as self-inductance values in d- and q-axes. The analyzed motor is a high-speed brushless field excitation machine that offers high torque per ampere per core length at low speed and weakened flux atmore » high speed, which was developed for the traction motor of a hybrid electric vehicle. The conventional two-axis IPMSM model was modified to include the cross-saturation effect by adding the cross-coupled inductance terms Ldq and Lqd. By the advantage of the excited structure of the experimental IPMSM, the analyzing works were performed under two conditions, the highest and lowest excited conditions. Therefore, it is possible to investigate the cross-saturation effect when a machine has higher magnetic flux from its rotor. The following is a summary of conclusions that may be drawn from this work: (1) Considering cross saturation of an IPMSM offers more accurate expected values of motor parameters in output torque calculation, especially when negative d-axis current is high; (2) A less saturated synchronous machine could be more affected by the cross-coupled saturation effect; (3) Both cross-coupled inductances, L{sub qd} and L{sub dq}, are mainly governed by d-axis current rather than q-axis current; (4) The modified torque equation, can be used for the dynamic model of an IPMSM for developing a better control model or control strategy; and (5) It is possible that the brushless field excitation structure has a common magnetic flux path on both d- and q-axis, and as a result, the reluctance torque of the machine could be reduced.« less

Theoretical and experimental power from large horizontal-axis wind turbines

NASA Technical Reports Server (NTRS)

Viterna, L. A.; Janetzke, D. C.

1982-01-01

A method for calculating the output power from large horizontal-axis wind turbines is presented. Modifications to the airfoil characteristics and the momentum portion of classical blade element-momentum theory are given that improve correlation with measured data. Improvement is particularly evident at low tip-speed ratios where aerodynamic stall can occur as the blade experiences high angles of attack. Output power calculated using the modified theory is compared with measured data for several large wind turbines. These wind turbines range in size from the DOE/NASA 100 kW Mod-0 (38 m rotor diameter) to the 2000 kW Mod-1 (61 m rotor diameter). The calculated results are in good agreement with measured data from these machines.

Fatigue properties of JIS H3300 C1220 copper for strain life prediction

NASA Astrophysics Data System (ADS)

Harun, Muhammad Faiz; Mohammad, Roslina

2018-05-01

The existing methods for estimating strain life parameters are dependent on the material's monotonic tensile properties. However, a few of these methods yield quite complicated expressions for calculating fatigue parameters, and are specific to certain groups of materials only. The Universal Slopes method, Modified Universal Slopes method, Uniform Material Law, the Hardness method, and Medians method are a few existing methods for predicting strain-life fatigue based on monotonic tensile material properties and hardness of material. In the present study, nine methods for estimating fatigue life and properties are applied on JIS H3300 C1220 copper to determine the best methods for strain life estimation of this ductile material. Experimental strain-life curves are compared to estimations obtained using each method. Muralidharan-Manson's Modified Universal Slopes method and Bäumel-Seeger's method for unalloyed and low-alloy steels are found to yield batter accuracy in estimating fatigue life with a deviation of less than 25%. However, the prediction of both methods only yield much better accuracy for a cycle of less than 1000 or for strain amplitudes of more than 1% and less than 6%. Manson's Original Universal Slopes method and Ong's Modified Four-Point Correlation method are found to predict the strain-life fatigue of copper with better accuracy for a high number of cycles of strain amplitudes of less than 1%. The differences between mechanical behavior during monotonic and cyclic loading and the complexity in deciding the coefficient in an equation are probably the reason for the lack of a reliable method for estimating fatigue behavior using the monotonic properties of a group of materials. It is therefore suggested that a differential approach and new expressions be developed to estimate the strain-life fatigue parameters for ductile materials such as copper.

On the calculation of resonances by analytic continuation of eigenvalues from the stabilization graph

NASA Astrophysics Data System (ADS)

Haritan, Idan; Moiseyev, Nimrod

2017-07-01

Resonances play a major role in a large variety of fields in physics and chemistry. Accordingly, there is a growing interest in methods designed to calculate them. Recently, Landau et al. proposed a new approach to analytically dilate a single eigenvalue from the stabilization graph into the complex plane. This approach, termed Resonances Via Padé (RVP), utilizes the Padé approximant and is based on a unique analysis of the stabilization graph. Yet, analytic continuation of eigenvalues from the stabilization graph into the complex plane is not a new idea. In 1975, Jordan suggested an analytic continuation method based on the branch point structure of the stabilization graph. The method was later modified by McCurdy and McNutt, and it is still being used today. We refer to this method as the Truncated Characteristic Polynomial (TCP) method. In this manuscript, we perform an in-depth comparison between the RVP and the TCP methods. We demonstrate that while both methods are important and complementary, the advantage of one method over the other is problem-dependent. Illustrative examples are provided in the manuscript.

Critical study of higher order numerical methods for solving the boundary-layer equations

NASA Technical Reports Server (NTRS)

Wornom, S. F.

1978-01-01

A fourth order box method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method, which is the natural extension of the second order box scheme to fourth order, was demonstrated with application to the incompressible, laminar and turbulent, boundary layer equations. The efficiency of the present method is compared with two point and three point higher order methods, namely, the Keller box scheme with Richardson extrapolation, the method of deferred corrections, a three point spline method, and a modified finite element method. For equivalent accuracy, numerical results show the present method to be more efficient than higher order methods for both laminar and turbulent flows.

Quantum kinetic expansion in the spin-boson model: Matrix formulation and system-bath factorized initial state.

PubMed

Gong, Zhihao; Tang, Zhoufei; Wang, Haobin; Wu, Jianlan

2017-12-28

Within the framework of the hierarchy equation of motion (HEOM), the quantum kinetic expansion (QKE) method of the spin-boson model is reformulated in the matrix representation. The equivalence between the two formulations (HEOM matrices and quantum operators) is numerically verified from the calculation of the time-integrated QKE rates. The matrix formulation of the QKE is extended to the system-bath factorized initial state. Following a one-to-one mapping between HEOM matrices and quantum operators, a quantum kinetic equation is rederived. The rate kernel is modified by an extra term following a systematic expansion over the site-site coupling. This modified QKE is numerically tested for its reliability by calculating the time-integrated rate and non-Markovian population kinetics. For an intermediate-to-strong dissipation strength and a large site-site coupling, the population transfer is found to be significantly different when the initial condition is changed from the local equilibrium to system-bath factorized state.

Calculation of exchange interaction for modified Gaussian coupled quantum dots

NASA Astrophysics Data System (ADS)

Khordad, R.

2017-08-01

A system of two laterally coupled quantum dots with modified Gaussian potential has been considered. Each quantum dot has an electron under electric and magnetic field. The quantum dots have been considered as hydrogen-like atoms. The physical picture has translated into the Heisenberg spin Hamiltonian. The Schrödinger equation using finite element method has been numerically solved. The exchange energy factor has been calculated as a functions of electric field, magnetic field, and the separation distance between the centers of the dots ( d). According to the results, it is found that there is the transition from anti-ferromagnetic to ferromagnetic for constant electric field. Also, the transition occurs from ferromagnetic to anti-ferromagnetic for constant magnetic field (B>1 T). With decreasing the distance between the centers of the dots and increasing magnetic field, the transition occurs from anti-ferromagnetic to ferromagnetic. It is found that a switching of exchange energy factor is presented without canceling the interactions of the electric and magnetic fields on the system.

Preparation of methacrylic acid-modified rice husk improved by an experimental design and application for paraquat adsorption.

PubMed

Hsu, Shih-Tong; Chen, Lung-Chuan; Lee, Cheng-Chieh; Pan, Ting-Chung; You, Bing-Xuan; Yan, Qi-Feng

2009-11-15

Methacrylic acid (MAA) grafted rice husk was synthesized using graft copolymerization with Fenton's reagent as the redox initiator and applied to the adsorption of paraquat. The highest grafting percentage of 44.3% was obtained using the traditional kinetic method. However, a maximum grafting percentage of 65.3% was calculated using the central composite design. Experimental results based on the recipes predicted from the statistical analysis are consistent with theoretical calculations. A representative polymethacrylic acid-g-rice husk (PMAA-g-rice husk) copolymer was hydrolyzed to a salt type and applied to the adsorption of paraquat. The adsorption equilibrium data correlate more closely with the Langmuir isotherm than with the Freundlich equation. The maximum adsorption capacity of modified rice husk is 292.5mg/g-adsorbent. This value exceeds those for Fuller's earth and activated carbon, which are the most common binding agents used for paraquat. The samples at various stages were characterized by solid-state (13)C NMR spectroscopy.

Comparison of UWCC MOX fuel measurements to MCNP-REN calculations

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

Abhold, M.; Baker, M.; Jie, R.

1998-12-31

The development of neutron coincidence counting has greatly improved the accuracy and versatility of neutron-based techniques to assay fissile materials. Today, the shift register analyzer connected to either a passive or active neutron detector is widely used by both domestic and international safeguards organizations. The continued development of these techniques and detectors makes extensive use of the predictions of detector response through the use of Monte Carlo techniques in conjunction with the point reactor model. Unfortunately, the point reactor model, as it is currently used, fails to accurately predict detector response in highly multiplying mediums such as mixed-oxide (MOX) lightmore » water reactor fuel assemblies. For this reason, efforts have been made to modify the currently used Monte Carlo codes and to develop new analytical methods so that this model is not required to predict detector response. The authors describe their efforts to modify a widely used Monte Carlo code for this purpose and also compare calculational results with experimental measurements.« less

Correlation between dynamic wetting behavior and chemical components of thermally modified wood

NASA Astrophysics Data System (ADS)

Wang, Wang; Zhu, Yuan; Cao, Jinzhen; Sun, Wenjing

2015-01-01

In order to investigate the dynamic wetting behavior of thermally modified wood, Cathay poplar (Populus cathayana Rehd.) and Scots pine (Pinus sylvestris L.) samples were thermally modified in an oven at 160, 180, 200, 220 or 240 °C for 4 h in this study. The dynamic contact angles and droplet volumes of water droplets on modified and unmodified wood surfaces were measured by sessile drop method, and their changing rates (expression index: K value and wetting slope) calculated by wetting models were illustrated for mapping the dynamic wetting process. The surface chemical components were also measured by X-ray photoelectron spectroscopy analysis (XPS), thus the relationship between dynamic wetting behavior and chemical components of thermally modified wood were determined. The results indicated that thermal modification was capable of decreasing the dynamic wettability of wood, expressed in lowing spread and penetration speed of water droplets on wood surfaces. This change was more obvious with the increased heating temperature. The K values varied linearly with the chemical components parameter (mass loss, O/C ratio, and C1/C2 ratio), indicating a strong correlation between dynamic wetting behavior and chemical components of thermally modified wood.

Use of hydroxypropyl-β-cyclodextrin/polyethylene glycol 400, modified Fe3O4 nanoparticles for congo red removal.

PubMed

Yu, Lan; Xue, Weihua; Cui, Lei; Xing, Wen; Cao, Xinli; Li, Hongyu

2014-03-01

Fe3O4 nanoparticles were modified with Hydroxypropyl-β-cyclodextrin (HP-β-CD) and Polyethylene glycol 400 (PEG400) by a facile one-pot homogeneous precipitation method, and were used as a novel nano-adsorbent for the removal of congo red (CR) from aqueous solutions. The polymer-modified composites were characterized by FTIR, TEM, TGA, XRD and VSM, and showed excellent adsorption efficiency for CR. The value of the maximum adsorption capacity calculated according to the Langmuir isotherm model were 1.895g/g, which are much high and about 19 times that of Fe3O4 nanoparticles. Desorption study further indicates the good regeneration ability of the nanocomposites. The results suggest that the HP-β-CD/PEG400-modified Fe3O4 nanoparticles is a promising adsorbent for CR removal from aqueous solutions, and it is easily recycled owing to its large specific surface area and unique magnetic responsiveness. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

Quantum chemical calculations of interatomic potentials for computer simulation of solids

NASA Technical Reports Server (NTRS)

1977-01-01

A comprehensive mathematical model by which the collective behavior of a very large number of atoms within a metal or alloy can accurately be simulated was developed. Work was done in order to predict and modify the strength of materials to suit our technological needs. The method developed is useful in studying atomic interactions related to dislocation motion and crack extension.

A modified Dodge algorithm for the parabolized Navier-Stokes equations and compressible duct flows

NASA Technical Reports Server (NTRS)

Cooke, C. H.; Dwoyer, D. M.

1983-01-01

A revised version of Dodge's split-velocity method for numerical calculation of compressible duct flow was developed. The revision incorporates balancing of mass flow rates on each marching step in order to maintain front-to-back continuity during the calculation. The (checkerboard) zebra algorithm is applied to solution of the three dimensional continuity equation in conservative form. A second-order A-stable linear multistep method is employed in effecting a marching solution of the parabolized momentum equations. A checkerboard iteration is used to solve the resulting implicit nonlinear systems of finite-difference equations which govern stepwise transition. Qualitative agreement with analytical predictions and experimental results was obtained for some flows with well-known solutions. Previously announced in STAR as N82-16363

First principles study of pressure induced polymorphic phase transition in KNO3

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Vaitheeswaran, G.

2015-06-01

We report the structural, elastic, electronic, and vibrational properties of polymorphic phases II and III of KNO3 based on density functional theory (DFT). Using semi-empirical dispersion correction (DFT-D2) method, we predicted the correct thermodynamic ground state of KNO3 and the obtained ground state properties of the polymorphs are in good agreement with the experiments. We further used this method to calculate the elastic constants, IR and Raman spectra, vibrational frequencies and their assignment of these polymorphs. The calculated Tran Blaha-modified Becke Johnson (TB-mBJ) electronic structure shows that both the polymorphic phases are direct band gap insulators with mixed ionic and covalent bonding. Also the TB-mBJ band gaps are improved over standard DFT functionals which are comparable with the available experiments.

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

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

Schröder, Markus, E-mail: Markus.Schroeder@pci.uni-heidelberg.de; Meyer, Hans-Dieter, E-mail: Hans-Dieter.Meyer@pci.uni-heidelberg.de

2014-07-21

We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified withmore » a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.« less

Development and application of an analysis of axisymmetric body effects on helicopter rotor aerodynamics using modified slender body theory

NASA Technical Reports Server (NTRS)

Yamauchi, G.; Johnson, W.

1984-01-01

A computationally efficient body analysis designed to couple with a comprehensive helicopter analysis is developed in order to calculate the body-induced aerodynamic effects on rotor performance and loads. A modified slender body theory is used as the body model. With the objective of demonstrating the accuracy, efficiency, and application of the method, the analysis at this stage is restricted to axisymmetric bodies at zero angle of attack. By comparing with results from an exact analysis for simple body shapes, it is found that the modified slender body theory provides an accurate potential flow solution for moderately thick bodies, with only a 10%-20% increase in computational effort over that of an isolated rotor analysis. The computational ease of this method provides a means for routine assessment of body-induced effects on a rotor. Results are given for several configurations that typify those being used in the Ames 40- by 80-Foot Wind Tunnel and in the rotor-body aerodynamic interference tests being conducted at Ames. A rotor-hybrid airship configuration is also analyzed.

Simultaneous determination of caffeine and paracetamol by square wave voltammetry at poly(4-amino-3-hydroxynaphthalene sulfonic acid)-modified glassy carbon electrode.

PubMed

Tefera, Molla; Geto, Alemnew; Tessema, Merid; Admassie, Shimelis

2016-11-01

Poly(4-amino-3-hydroxynaphthalene sulfonic acid)-modified glassy carbon electrode (poly(AHNSA)/GCE) was prepared for simultaneous determination of caffeine and paracetamol using square-wave voltammetry. The method was used to study the effects of pH and scan rate on the voltammetric response of caffeine and paracetamol. Linear calibration curves in the range of 10-125μM were obtained for both caffeine and paracetamol in acetate buffer solution of pH 4.5 with a correlation coefficient of 0.9989 and 0.9986, respectively. The calculated detection limits (S/N=3) were 0.79μM for caffeine and 0.45μM for paracetamol. The effects of some interfering substances in the determination of caffeine and paracetamol were also studied and their interferences were found to be negligible which proved the selectivity of the modified electrode. The method was successfully applied for the quantitative determination of caffeine and paracetamol in Coca-Cola, Pepsi-Cola and tea samples. Copyright © 2016 Elsevier Ltd. All rights reserved.

A network-analysis-based comparative study of the throughput behavior of polymer melts in barrier screw geometries

NASA Astrophysics Data System (ADS)

Aigner, M.; Köpplmayr, T.; Kneidinger, C.; Miethlinger, J.

2014-05-01

Barrier screws are widely used in the plastics industry. Due to the extreme diversity of their geometries, describing the flow behavior is difficult and rarely done in practice. We present a systematic approach based on networks that uses tensor algebra and numerical methods to model and calculate selected barrier screw geometries in terms of pressure, mass flow, and residence time. In addition, we report the results of three-dimensional simulations using the commercially available ANSYS Polyflow software. The major drawbacks of three-dimensional finite-element-method (FEM) simulations are that they require vast computational power and, large quantities of memory, and consume considerable time to create a geometric model created by computer-aided design (CAD) and complete a flow calculation. Consequently, a modified 2.5-dimensional finite volume method, termed network analysis is preferable. The results obtained by network analysis and FEM simulations correlated well. Network analysis provides an efficient alternative to complex FEM software in terms of computing power and memory consumption. Furthermore, typical barrier screw geometries can be parameterized and used for flow calculations without timeconsuming CAD-constructions.

Minimum current principle and variational method in theory of space charge limited flow

NASA Astrophysics Data System (ADS)

Rokhlenko, A.

2015-10-01

In spirit of the principle of least action, which means that when a perturbation is applied to a physical system, its reaction is such that it modifies its state to "agree" with the perturbation by "minimal" change of its initial state. In particular, the electron field emission should produce the minimum current consistent with boundary conditions. It can be found theoretically by solving corresponding equations using different techniques. We apply here the variational method for the current calculation, which can be quite effective even when involving a short set of trial functions. The approach to a better result can be monitored by the total current that should decrease when we on the right track. Here, we present only an illustration for simple geometries of devices with the electron flow. The development of these methods can be useful when the emitter and/or anode shapes make difficult the use of standard approaches. Though direct numerical calculations including particle-in-cell technique are very effective, but theoretical calculations can provide an important insight for understanding general features of flow formation and even sometimes be realized by simpler routines.

New approach in direct-simulation of gas mixtures

NASA Technical Reports Server (NTRS)

Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren

1991-01-01

Results are reported for an investigation of a new direct-simulation Monte Carlo method by which energy transfer and chemical reactions are calculated. The new method, which reduces to the variable cross-section hard sphere model as a special case, allows different viscosity-temperature exponents for each species in a gas mixture when combined with a modified Larsen-Borgnakke phenomenological model. This removes the most serious limitation of the usefulness of the model for engineering simulations. The necessary kinetic theory for the application of the new method to mixtures of monatomic or polyatomic gases is presented, including gas mixtures involving chemical reactions. Calculations are made for the relaxation of a diatomic gas mixture, a plane shock wave in a gas mixture, and a chemically reacting gas flow along the stagnation streamline in front of a hypersonic vehicle. Calculated results show that the introduction of different molecular interactions for each species in a gas mixture produces significant differences in comparison with a common molecular interaction for all species in the mixture. This effect should not be neglected for accurate DSMC simulations in an engineering context.

Direct Prediction of Cricondentherm and Cricondenbar Coordinates of Natural Gas Mixtures using Cubic Equation of State

NASA Astrophysics Data System (ADS)

Taraf, R.; Behbahani, R.; Moshfeghian, Mahmood

2008-12-01

A numerical algorithm is presented for direct calculation of the cricondenbar and cricondentherm coordinates of natural gas mixtures of known composition based on the Michelsen method. In the course of determination of these coordinates, the equilibrium mole fractions at these points are also calculated. In this algorithm, the property of the distance from the free energy surfaces to a tangent plane in equilibrium condition is added to saturation calculation as an additional criterion. An equation of state (EoS) was needed to calculate all required properties. Therefore, the algorithm was tested with Soave-Redlich-Kwong (SRK), Peng-Robinson (PR), and modified Nasrifar-Moshfeghian (MNM) equations of state. For different EoSs, the impact of the binary interaction coefficient ( k ij) was studied. The impact of initial guesses for temperature and pressure was also studied. The convergence speed and the accuracy of the results of this new algorithm were compared with experimental data and the results obtained from other methods and simulation softwares such as Hysys, Aspen Plus, and EzThermo.

SELF-GRAVITATIONAL FORCE CALCULATION OF SECOND-ORDER ACCURACY FOR INFINITESIMALLY THIN GASEOUS DISKS IN POLAR COORDINATES

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

Wang, Hsiang-Hsu; Taam, Ronald E.; Yen, David C. C., E-mail: yen@math.fju.edu.tw

Investigating the evolution of disk galaxies and the dynamics of proto-stellar disks can involve the use of both a hydrodynamical and a Poisson solver. These systems are usually approximated as infinitesimally thin disks using two-dimensional Cartesian or polar coordinates. In Cartesian coordinates, the calculations of the hydrodynamics and self-gravitational forces are relatively straightforward for attaining second-order accuracy. However, in polar coordinates, a second-order calculation of self-gravitational forces is required for matching the second-order accuracy of hydrodynamical schemes. We present a direct algorithm for calculating self-gravitational forces with second-order accuracy without artificial boundary conditions. The Poisson integral in polar coordinates ismore » expressed in a convolution form and the corresponding numerical complexity is nearly linear using a fast Fourier transform. Examples with analytic solutions are used to verify that the truncated error of this algorithm is of second order. The kernel integral around the singularity is applied to modify the particle method. The use of a softening length is avoided and the accuracy of the particle method is significantly improved.« less

Towards understanding the E. coli PNP binding mechanism and FRET absence between E. coli PNP and formycin A.

PubMed

Prokopowicz, Małgorzata; Greń, Bartosz; Cieśla, Joanna; Kierdaszuk, Borys

2017-11-01

The aim of this study is threefold: (1) augmentation of the knowledge of the E. coli PNP binding mechanism; (2) explanation of the previously observed 'lack of FRET' phenomenon and (3) an introduction of the correction (modified method) for FRET efficiency calculation in the PNP-FA complexes. We present fluorescence studies of the two E. coli PNP mutants (F159Y and F159A) with formycin A (FA), that indicate that the aromatic amino acid is indispensable in the nucleotide binding, additional hydroxyl group at position 159 probably enhances the strength of binding and that the amino acids pair 159-160 has a great impact on the spectroscopic properties of the enzyme. The experiments were carried out in hepes and phosphate buffers, at pH7 and 8.3. Two methods, a conventional and a modified one, that utilizes the dissociation constant, for calculations of the energy transfer efficiency (E) and the acceptor-to-donor distance (r) between FA and the Tyr (energy donor) were employed. Total difference spectra were calculated for emission spectra (λ ex 280nm, 295nm, 305nm and 313nm) for all studied systems. Time-resolved techniques allowed to conclude the existence of a specific structure formed by amino acids at positions 159 and 160. The results showed an unexpected pattern change of FRET in the mutants, when compared to the wild type enzyme and a probable presence of a structure created between 159 and 160 residue, that might influence the binding efficiency. Additionally, we confirmed the indispensable role of the modification of the FRET efficiency (E) calculation on the fraction of enzyme saturation in PNP-FA systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Viscosity and diffusivity in melts: from unary to multicomponent systems

NASA Astrophysics Data System (ADS)

Chen, Weimin; Zhang, Lijun; Du, Yong; Huang, Baiyun

2014-05-01

Viscosity and diffusivity, two important transport coefficients, are systematically investigated from unary melt to binary to multicomponent melts in the present work. By coupling with Kaptay's viscosity equation of pure liquid metals and effective radii of diffusion species, the Sutherland equation is modified by taking the size effect into account, and further derived into an Arrhenius formula for the convenient usage. Its reliability for predicting self-diffusivity and impurity diffusivity in unary liquids is then validated by comparing the calculated self-diffusivities and impurity diffusivities in liquid Al- and Fe-based alloys with the experimental and the assessed data. Moreover, the Kozlov model was chosen among various viscosity models as the most reliable one to reproduce the experimental viscosities in binary and multicomponent melts. Based on the reliable viscosities calculated from the Kozlov model, the modified Sutherland equation is utilized to predict the tracer diffusivities in binary and multicomponent melts, and validated in Al-Cu, Al-Ni and Al-Ce-Ni melts. Comprehensive comparisons between the calculated results and the literature data indicate that the experimental tracer diffusivities and the theoretical ones can be well reproduced by the present calculations. In addition, the vacancy-wind factor in binary liquid Al-Ni alloys with the increasing temperature is also discussed. What's more, the calculated inter-diffusivities in liquid Al-Cu, Al-Ni and Al-Ag-Cu alloys are also in excellent agreement with the measured and theoretical data. Comparisons between the simulated concentration profiles and the measured ones in Al-Cu, Al-Ce-Ni and Al-Ag-Cu melts are further used to validate the present calculation method.

Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

NASA Astrophysics Data System (ADS)

Marjani, Azam

2016-07-01

For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

Evaluation of AUC(0-4) predictive methods for cyclosporine in kidney transplant patients.

PubMed

Aoyama, Takahiko; Matsumoto, Yoshiaki; Shimizu, Makiko; Fukuoka, Masamichi; Kimura, Toshimi; Kokubun, Hideya; Yoshida, Kazunari; Yago, Kazuo

2005-05-01

Cyclosporine (CyA) is the most commonly used immunosuppressive agent in patients who undergo kidney transplantation. Dosage adjustment of CyA is usually based on trough levels. Recently, trough levels have been replacing the area under the concentration-time curve during the first 4 h after CyA administration (AUC(0-4)). The aim of this study was to compare the predictive values obtained using three different methods of AUC(0-4) monitoring. AUC(0-4) was calculated from 0 to 4 h in early and stable renal transplant patients using the trapezoidal rule. The predicted AUC(0-4) was calculated using three different methods: the multiple regression equation reported by Uchida et al.; Bayesian estimation for modified population pharmacokinetic parameters reported by Yoshida et al.; and modified population pharmacokinetic parameters reported by Cremers et al. The predicted AUC(0-4) was assessed on the basis of predictive bias, precision, and correlation coefficient. The predicted AUC(0-4) values obtained using three methods through measurement of three blood samples showed small differences in predictive bias, precision, and correlation coefficient. In the prediction of AUC(0-4) measurement of one blood sample from stable renal transplant patients, the performance of the regression equation reported by Uchida depended on sampling time. On the other hand, the performance of Bayesian estimation with modified pharmacokinetic parameters reported by Yoshida through measurement of one blood sample, which is not dependent on sampling time, showed a small difference in the correlation coefficient. The prediction of AUC(0-4) using a regression equation required accurate sampling time. In this study, the prediction of AUC(0-4) using Bayesian estimation did not require accurate sampling time in the AUC(0-4) monitoring of CyA. Thus Bayesian estimation is assumed to be clinically useful in the dosage adjustment of CyA.

A program code generator for multiphysics biological simulation using markup languages.

PubMed

Amano, Akira; Kawabata, Masanari; Yamashita, Yoshiharu; Rusty Punzalan, Florencio; Shimayoshi, Takao; Kuwabara, Hiroaki; Kunieda, Yoshitoshi

2012-01-01

To cope with the complexity of the biological function simulation models, model representation with description language is becoming popular. However, simulation software itself becomes complex in these environment, thus, it is difficult to modify the simulation conditions, target computation resources or calculation methods. In the complex biological function simulation software, there are 1) model equations, 2) boundary conditions and 3) calculation schemes. Use of description model file is useful for first point and partly second point, however, third point is difficult to handle for various calculation schemes which is required for simulation models constructed from two or more elementary models. We introduce a simulation software generation system which use description language based description of coupling calculation scheme together with cell model description file. By using this software, we can easily generate biological simulation code with variety of coupling calculation schemes. To show the efficiency of our system, example of coupling calculation scheme with three elementary models are shown.

Improved estimates of environmental copper release rates from antifouling products.

PubMed

Finnie, Alistair A

2006-01-01

The US Navy Dome method for measuring copper release rates from antifouling paint in-service on ships' hulls can be considered to be the most reliable indicator of environmental release rates. In this paper, the relationship between the apparent copper release rate and the environmental release rate is established for a number of antifouling coating types using data from a variety of available laboratory, field and calculation methods. Apart from a modified Dome method using panels, all laboratory, field and calculation methods significantly overestimate the environmental release rate of copper from antifouling coatings. The difference is greatest for self-polishing copolymer antifoulings (SPCs) and smallest for certain erodible/ablative antifoulings, where the ASTM/ISO standard and the CEPE calculation method are seen to typically overestimate environmental release rates by factors of about 10 and 4, respectively. Where ASTM/ISO or CEPE copper release rate data are used for environmental risk assessment or regulatory purposes, it is proposed that the release rate values should be divided by a correction factor to enable more reliable generic environmental risk assessments to be made. Using a conservative approach based on a realistic worst case and accounting for experimental uncertainty in the data that are currently available, proposed default correction factors for use with all paint types are 5.4 for the ASTM/ISO method and 2.9 for the CEPE calculation method. Further work is required to expand this data-set and refine the correction factors through correlation of laboratory measured and calculated copper release rates with the direct in situ environmental release rate for different antifouling paints under a range of environmental conditions.

A novel speckle pattern—Adaptive digital image correlation approach with robust strain calculation

NASA Astrophysics Data System (ADS)

Cofaru, Corneliu; Philips, Wilfried; Van Paepegem, Wim

2012-02-01

Digital image correlation (DIC) has seen widespread acceptance and usage as a non-contact method for the determination of full-field displacements and strains in experimental mechanics. The advances of imaging hardware in the last decades led to high resolution and speed cameras being more affordable than in the past making large amounts of data image available for typical DIC experimental scenarios. The work presented in this paper is aimed at maximizing both the accuracy and speed of DIC methods when employed with such images. A low-level framework for speckle image partitioning which replaces regularly shaped blocks with image-adaptive cells in the displacement calculation is introduced. The Newton-Raphson DIC method is modified to use the image pixels of the cells and to perform adaptive regularization to increase the spatial consistency of the displacements. Furthermore, a novel robust framework for strain calculation based also on the Newton-Raphson algorithm is introduced. The proposed methods are evaluated in five experimental scenarios, out of which four use numerically deformed images and one uses real experimental data. Results indicate that, as the desired strain density increases, significant computational gains can be obtained while maintaining or improving accuracy and rigid-body rotation sensitivity.

Development and Interlaboratory Validation of a Simple Screening Method for Genetically Modified Maize Using a ΔΔC(q)-Based Multiplex Real-Time PCR Assay.

PubMed

Noguchi, Akio; Nakamura, Kosuke; Sakata, Kozue; Sato-Fukuda, Nozomi; Ishigaki, Takumi; Mano, Junichi; Takabatake, Reona; Kitta, Kazumi; Teshima, Reiko; Kondo, Kazunari; Nishimaki-Mogami, Tomoko

2016-04-19

A number of genetically modified (GM) maize events have been developed and approved worldwide for commercial cultivation. A screening method is needed to monitor GM maize approved for commercialization in countries that mandate the labeling of foods containing a specified threshold level of GM crops. In Japan, a screening method has been implemented to monitor approved GM maize since 2001. However, the screening method currently used in Japan is time-consuming and requires generation of a calibration curve and experimental conversion factor (C(f)) value. We developed a simple screening method that avoids the need for a calibration curve and C(f) value. In this method, ΔC(q) values between the target sequences and the endogenous gene are calculated using multiplex real-time PCR, and the ΔΔC(q) value between the analytical and control samples is used as the criterion for determining analytical samples in which the GM organism content is below the threshold level for labeling of GM crops. An interlaboratory study indicated that the method is applicable independently with at least two models of PCR instruments used in this study.

Survey: interpolation methods for whole slide image processing.

PubMed

Roszkowiak, L; Korzynska, A; Zak, J; Pijanowska, D; Swiderska-Chadaj, Z; Markiewicz, T

2017-02-01

Evaluating whole slide images of histological and cytological samples is used in pathology for diagnostics, grading and prognosis . It is often necessary to rescale whole slide images of a very large size. Image resizing is one of the most common applications of interpolation. We collect the advantages and drawbacks of nine interpolation methods, and as a result of our analysis, we try to select one interpolation method as the preferred solution. To compare the performance of interpolation methods, test images were scaled and then rescaled to the original size using the same algorithm. The modified image was compared to the original image in various aspects. The time needed for calculations and results of quantification performance on modified images were also compared. For evaluation purposes, we used four general test images and 12 specialized biological immunohistochemically stained tissue sample images. The purpose of this survey is to determine which method of interpolation is the best to resize whole slide images, so they can be further processed using quantification methods. As a result, the interpolation method has to be selected depending on the task involving whole slide images. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

SWB-A modified Thornthwaite-Mather Soil-Water-Balance code for estimating groundwater recharge

USGS Publications Warehouse

Westenbroek, S.M.; Kelson, V.A.; Dripps, W.R.; Hunt, R.J.; Bradbury, K.R.

2010-01-01

A Soil-Water-Balance (SWB) computer code has been developed to calculate spatial and temporal variations in groundwater recharge. The SWB model calculates recharge by use of commonly available geographic information system (GIS) data layers in combination with tabular climatological data. The code is based on a modified Thornthwaite-Mather soil-water-balance approach, with components of the soil-water balance calculated at a daily timestep. Recharge calculations are made on a rectangular grid of computational elements that may be easily imported into a regional groundwater-flow model. Recharge estimates calculated by the code may be output as daily, monthly, or annual values.

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.

Accurately Calculating the Solar Orientation of the TIANGONG-2 Ultraviolet Forward Spectrometer

NASA Astrophysics Data System (ADS)

Liu, Z.; Li, S.

2018-04-01

The Ultraviolet Forward Spectrometer is a new type of spectrometer for monitoring the vertical distribution of atmospheric trace gases in the global middle atmosphere. It is on the TianGong-2 space laboratory, which was launched on 15 September 2016. The spectrometer uses a solar calibration mode to modify its irradiance. Accurately calculating the solar orientation is a prerequisite of spectral calibration for the Ultraviolet Forward Spectrometer. In this paper, a method of calculating the solar orientation is proposed according to the imaging geometric characteristics of the spectrometer. Firstly, the solar orientation in the horizontal rectangular coordinate system is calculated based on the solar declination angle algorithm proposed by Bourges and the solar hour angle algorithm proposed by Lamm. Then, the solar orientation in the sensor coordinate system is achieved through several coordinate system transforms. Finally, we calculate the solar orientation in the sensor coordinate system and evaluate its calculation accuracy using actual orbital data of TianGong-2. The results show that the accuracy is close to the simulation method with STK (Satellite Tool Kit), and the error is not more than 2 %. The algorithm we present does not need a lot of astronomical knowledge, but only needs some observation parameters provided by TianGong-2.

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

Lee, W.H.; Clancy, S.P.

Calculated results are presented for the solution of a very strong shock tube problem on a coarse mesh using (1) MESA code, (2) UNICORN code, (3) Schulz hydro, and (4) modified TVD scheme. The first two codes are written in Eulerian coordinates, whereas methods (3) and (4) are in Lagrangian coordinates. MESA and UNICORN codes are both of second order and use different monotonic advection method to avoid the Gibbs phenomena. Code (3) uses typical artificial viscosity for inviscid flow, whereas code (4) uses a modified TVD scheme. The test problem is a strong shock tube problem with a pressuremore » ratio of 10{sup 9} and density ratio of 10{sup 3} in an ideal gas. For no mass-matching case, Schulz hydro is better than TVD scheme. In the case of mass-matching, there is no difference between them. MESA and UNICORN results are nearly the same. However, the computed positions such as the contact discontinuity (i.e. the material interface) are not as accurate as the Lagrangian methods. {copyright} {ital 1996 American Institute of Physics.}« less

Modified computation of the nozzle damping coefficient in solid rocket motors

NASA Astrophysics Data System (ADS)

Liu, Peijin; Wang, Muxin; Yang, Wenjing; Gupta, Vikrant; Guan, Yu; Li, Larry K. B.

2018-02-01

In solid rocket motors, the bulk advection of acoustic energy out of the nozzle constitutes a significant source of damping and can thus influence the thermoacoustic stability of the system. In this paper, we propose and test a modified version of a historically accepted method of calculating the nozzle damping coefficient. Building on previous work, we separate the nozzle from the combustor, but compute the acoustic admittance at the nozzle entry using the linearized Euler equations (LEEs) rather than with short nozzle theory. We compute the combustor's acoustic modes also with the LEEs, taking the nozzle admittance as the boundary condition at the combustor exit while accounting for the mean flow field in the combustor using an analytical solution to Taylor-Culick flow. We then compute the nozzle damping coefficient via a balance of the unsteady energy flux through the nozzle. Compared with established methods, the proposed method offers competitive accuracy at reduced computational costs, helping to improve predictions of thermoacoustic instability in solid rocket motors.

Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study.

PubMed

Sheng, Tian; Lin, Xiao; Chen, Zhao-Yang; Hu, P; Sun, Shi-Gang; Chu, You-Qun; Ma, Chun-An; Lin, Wen-Feng

2015-10-14

In exploration of low-cost electrocatalysts for direct methanol fuel cells (DMFCs), Pt modified tungsten carbide (WC) materials are found to be great potential candidates for decreasing Pt usage whilst exhibiting satisfactory reactivity. In this work, the mechanisms, onset potentials and activity for electrooxidation of methanol were studied on a series of Pt-modified WC catalysts where the bare W-terminated WC(0001) substrate was employed. In the surface energy calculations of a series of Pt-modified WC models, we found that the feasible structures are mono- and bi-layer Pt-modified WCs. The tri-layer Pt-modified WC model is not thermodynamically stable where the top layer Pt atoms tend to accumulate and form particles or clusters rather than being dispersed as a layer. We further calculated the mechanisms of methanol oxidation on the feasible models via methanol dehydrogenation to CO involving C-H and O-H bonds dissociating subsequently, and further CO oxidation with the C-O bond association. The onset potentials for the oxidation reactions over the Pt-modified WC catalysts were determined thermodynamically by water dissociation to surface OH* species. The activities of these Pt-modified WC catalysts were estimated from the calculated kinetic data. It has been found that the bi-layer Pt-modified WC catalysts may provide a good reactivity and an onset oxidation potential comparable to pure Pt and serve as promising electrocatalysts for DMFCs with a significant decrease in Pt usage.

RELIABILITY AND VALIDITY OF A MODIFIED ISOMETRIC DYNAMOMETER IN THE ASSESSMENT OF MUSCULAR PERFORMANCE IN INDIVIDUALS WITH ANTERIOR CRUCIATE LIGAMENT RECONSTRUCTION

PubMed Central

de Vasconcelos, Rodrigo Antunes; Bevilaqua-Grossi, Débora; Shimano, Antonio Carlos; Paccola, Cleber Jansen; Salvini, Tânia Fátima; Prado, Christiane Lanatovits; Junior, Wilson A. Mello

2015-01-01

Objectives: The aim of this study was to evaluate the reliability and validity of a modified isometric dynamometer (MID) in performance deficits of the knee extensor and flexor muscles in normal individuals and in those with ACL reconstructions. Methods: Sixty male subjects were invited to participate of the study, being divided into three groups with 20 subjects each: control group (GC), group of individuals with ACL reconstruction with patellar tendon graft (GTP, and group of individuals with ACL reconstruction with hamstrings graft (GTF). All individuals performed isometric tests in the MID, muscular strength deficits collected were subsequently compared to the tests performed on the Biodex System 3 operating in the isometric and isokinetic mode at speeds of 60°/s and 180o/s. Intraclass ICC correlation calculations were done in order to assess MID reliability, specificity, sensitivity and Kappa's consistency coefficient calculations, respectively, for assessing the MID's validity in detecting muscular deficits and intra- and intergroup comparisons when performing the four strength tests using the ANOVA method. Results: The modified isometric dynamometer (MID) showed excellent reliability and good validity in the assessment of the performance of the knee extensor and flexor muscles groups. In the comparison between groups, the GTP showed significantly greater deficits as compared to the GTF and GC groups. Conclusion: Isometric dynamometers connected to mechanotherapy equipments could be an alternative option to collect data concerning performance deficits of the extensor and flexor muscles groups of the knee in subjects with ACL reconstruction. PMID:27004175

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

2018-01-01

We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

Empirical Estimation of Local Dielectric Constants: Toward Atomistic Design of Collagen Mimetic Peptides

PubMed Central

Pike, Douglas H.; Nanda, Vikas

2017-01-01

One of the key challenges in modeling protein energetics is the treatment of solvent interactions. This is particularly important in the case of peptides, where much of the molecule is highly exposed to solvent due to its small size. In this study, we develop an empirical method for estimating the local dielectric constant based on an additive model of atomic polarizabilities. Calculated values match reported apparent dielectric constants for a series of Staphylococcus aureus nuclease mutants. Calculated constants are used to determine screening effects on Coulombic interactions and to determine solvation contributions based on a modified Generalized Born model. These terms are incorporated into the protein modeling platform protCAD, and benchmarked on a data set of collagen mimetic peptides for which experimentally determined stabilities are available. Computing local dielectric constants using atomistic protein models and the assumption of additive atomic polarizabilities is a rapid and potentially useful method for improving electrostatics and solvation calculations that can be applied in the computational design of peptides. PMID:25784456

Multitasking the Davidson algorithm for the large, sparse eigenvalue problem

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

Umar, V.M.; Fischer, C.F.

1989-01-01

The authors report how the Davidson algorithm, developed for handling the eigenvalue problem for large and sparse matrices arising in quantum chemistry, was modified for use in atomic structure calculations. To date these calculations have used traditional eigenvalue methods, which limit the range of feasible calculations because of their excessive memory requirements and unsatisfactory performance attributed to time-consuming and costly processing of zero valued elements. The replacement of a traditional matrix eigenvalue method by the Davidson algorithm reduced these limitations. Significant speedup was found, which varied with the size of the underlying problem and its sparsity. Furthermore, the range ofmore » matrix sizes that can be manipulated efficiently was expended by more than one order or magnitude. On the CRAY X-MP the code was vectorized and the importance of gather/scatter analyzed. A parallelized version of the algorithm obtained an additional 35% reduction in execution time. Speedup due to vectorization and concurrency was also measured on the Alliant FX/8.« less

Genetically modified haloes: towards controlled experiments in ΛCDM galaxy formation

NASA Astrophysics Data System (ADS)

Roth, Nina; Pontzen, Andrew; Peiris, Hiranya V.

2016-01-01

We propose a method to generate `genetically modified' (GM) initial conditions for high-resolution simulations of galaxy formation in a cosmological context. Building on the Hoffman-Ribak algorithm, we start from a reference simulation with fully random initial conditions, then make controlled changes to specific properties of a single halo (such as its mass and merger history). The algorithm demonstrably makes minimal changes to other properties of the halo and its environment, allowing us to isolate the impact of a given modification. As a significant improvement over previous work, we are able to calculate the abundance of the resulting objects relative to the reference simulation. Our approach can be applied to a wide range of cosmic structures and epochs; here we study two problems as a proof of concept. First, we investigate the change in density profile and concentration as the collapse times of three individual haloes are varied at fixed final mass, showing good agreement with previous statistical studies using large simulation suites. Secondly, we modify the z = 0 mass of haloes to show that our theoretical abundance calculations correctly recover the halo mass function. The results demonstrate that the technique is robust, opening the way to controlled experiments in galaxy formation using hydrodynamic zoom simulations.

Radiation Transport Around Axisymmetric Blunt Body Vehicles Using a Modified Differential Approximation

NASA Technical Reports Server (NTRS)

Hartung, Lin C.; Hassan, H. A.

1992-01-01

A moment method for computing 3-D radiative transport is applied to axisymmetric flows in thermochemical nonequilibrium. Such flows are representative of proposed aerobrake missions. The method uses the P-1 approximation to reduce the governing system of integro-di erential equations to a coupled set of partial di erential equations. A numerical solution method for these equations given actual variations of the radiation properties in thermochemical nonequilibrium blunt body flows is developed. Initial results from the method are shown and compared to tangent slab calculations. The agreement between the transport methods is found to be about 10 percent in the stagnation region, with the difference increasing along the flank of the vehicle.

Resolution of overlapped spectra for the determination of ternary mixture using different and modified spectrophotometric methods

NASA Astrophysics Data System (ADS)

Moussa, Bahia Abbas; El-Zaher, Asmaa Ahmed; Mahrouse, Marianne Alphonse; Ahmed, Maha Said

2016-08-01

Four new spectrophotometric methods were developed, applied to resolve the overlapped spectra of a ternary mixture of [aliskiren hemifumarate (ALS)-amlodipine besylate (AM)-hydrochlorothiazide (HCT)] and to determine the three drugs in pure form and in combined dosage form. Method A depends on simultaneous determination of ALS, AM and HCT using principal component regression and partial least squares chemometric methods. In Method B, a modified isosbestic spectrophotometric method was applied for the determination of the total concentration of ALS and HCT by measuring the absorbance at 274.5 nm (isosbestic point, Aiso). On the other hand, the concentration of HCT in ternary mixture with ALS and AM could be calculated without interference using first derivative spectrophotometric method by measuring the amplitude at 279 nm (zero crossing of ALS and zero value of AM). Thus, the content of ALS was calculated by subtraction. Method C, double divisor first derivative ratio spectrophotometry (double divisor 1DD method), was based on that for the determination of one drug, the ratio spectra were obtained by dividing the absorption spectra of its different concentrations by the sum of the absorption spectra of the other two drugs as a double divisor. The first derivative of the obtained ratio spectra were then recorded using the appropriate smoothing factor. The amplitudes at 291 nm, 380 nm and 274.5 nm were selected for the determination of ALS, AM and HCT in their ternary mixture, respectively. Method D was based on mean centering of ratio spectra. The mean centered values at 287, 295.5 and 269 nm were recorded and used for the determination of ALS, AM and HCT, respectively. The developed methods were validated according to ICH guidelines and proved to be accurate, precise and selective. Satisfactory results were obtained by applying the proposed methods to the analysis of pharmaceutical dosage form.

Resolution of overlapped spectra for the determination of ternary mixture using different and modified spectrophotometric methods.

PubMed

Moussa, Bahia Abbas; El-Zaher, Asmaa Ahmed; Mahrouse, Marianne Alphonse; Ahmed, Maha Said

2016-08-05

Four new spectrophotometric methods were developed, applied to resolve the overlapped spectra of a ternary mixture of [aliskiren hemifumarate (ALS)-amlodipine besylate (AM)-hydrochlorothiazide (HCT)] and to determine the three drugs in pure form and in combined dosage form. Method A depends on simultaneous determination of ALS, AM and HCT using principal component regression and partial least squares chemometric methods. In Method B, a modified isosbestic spectrophotometric method was applied for the determination of the total concentration of ALS and HCT by measuring the absorbance at 274.5nm (isosbestic point, Aiso). On the other hand, the concentration of HCT in ternary mixture with ALS and AM could be calculated without interference using first derivative spectrophotometric method by measuring the amplitude at 279nm (zero crossing of ALS and zero value of AM). Thus, the content of ALS was calculated by subtraction. Method C, double divisor first derivative ratio spectrophotometry (double divisor (1)DD method), was based on that for the determination of one drug, the ratio spectra were obtained by dividing the absorption spectra of its different concentrations by the sum of the absorption spectra of the other two drugs as a double divisor. The first derivative of the obtained ratio spectra were then recorded using the appropriate smoothing factor. The amplitudes at 291nm, 380nm and 274.5nm were selected for the determination of ALS, AM and HCT in their ternary mixture, respectively. Method D was based on mean centering of ratio spectra. The mean centered values at 287, 295.5 and 269nm were recorded and used for the determination of ALS, AM and HCT, respectively. The developed methods were validated according to ICH guidelines and proved to be accurate, precise and selective. Satisfactory results were obtained by applying the proposed methods to the analysis of pharmaceutical dosage form. Copyright © 2016. Published by Elsevier B.V.

Analytical study of striated nozzle flow with small radius of curvature ratio throats

NASA Technical Reports Server (NTRS)

Norton, D. J.; White, R. E.

1972-01-01

An analytical method was developed which is capable of estimating the chamber and throat conditions in a nozzle with a low radius of curvature throat. The method was programmed using standard FORTRAN 4 language and includes chemical equilibrium calculation subprograms (modified NASA Lewis program CEC71) as an integral part. The method determines detailed and gross rocket characteristics in the presence of striated flows and gives detailed results for the motor chamber and throat plane with as many as 20 discrete zones. The method employs a simultaneous solution of the mass, momentum, and energy equations and allows propellant types, 0/F ratios, propellant distribution, nozzle geometry, and injection schemes to be varied so to predict spatial velocity, density, pressure, and other thermodynamic variable distributions in the chamber as well as the throat. Results for small radius of curvature have shown good comparison to experimental results. Both gaseous and liquid injection may be considered with frozen or equilibrium flow calculations.

Estimating soil water evaporation using radar measurements

NASA Technical Reports Server (NTRS)

Sadeghi, Ali M.; Scott, H. D.; Waite, W. P.; Asrar, G.

1988-01-01

Field studies were conducted to evaluate the application of radar reflectivity as compared with the shortwave reflectivity (albedo) used in the Idso-Jackson equation for the estimation of daily evaporation under overcast sky and subhumid climatic conditions. Soil water content, water potential, shortwave and radar reflectivity, and soil and air temperatures were monitored during three soil drying cycles. The data from each cycle were used to calculate daily evaporation from the Idso-Jackson equation and from two other standard methods, the modified Penman and plane of zero-flux. All three methods resulted in similar estimates of evaporation under clear sky conditions; however, under overcast sky conditions, evaporation fluxes computed from the Idso-Jackson equation were consistently lower than the other two methods. The shortwave albedo values in the Idso-Jackson equation were then replaced with radar reflectivities and a new set of total daily evaporation fluxes were calculated. This resulted in a significant improvement in computed soil evaporation fluxes from the Idso-Jackson equation, and a better agreement between the three methods under overcast sky conditions.

Ocean tides from Seasat-A

NASA Technical Reports Server (NTRS)

Hendershott, M. C.; Munk, W. H.; Zetler, B. D.

1974-01-01

Two procedures for the evaluation of global tides from SEASAT-A altimetry data are elaborated: an empirical method leading to the response functions for a grid of about 500 points from which the tide can be predicted for any point in the oceans, and a dynamic method which consists of iteratively modifying the parameters in a numerical solution to Laplace tide equations. It is assumed that the shape of the received altimeter signal can be interpreted for sea state and that orbit calculations are available so that absolute sea levels can be obtained.

SU-G-IeP2-10: Lens Dose Reduction by Patient Position Modification During Neck CT Exams

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

Mosher, E; Lee, C; Butman, J

Purpose: Irradiation of the lens during a neck CT may increase a patient’s risk of developing cataracts later in life. Radiologists and technologists at the National Institutes of Health Clinical Center (NIHCC) have developed new CT imaging protocols that include a reduction in scan range and modifying neck positioning using a head tilt. This study will evaluate the efficacy of this protocol in the reduction of lens dose. Methods: We retrieved CT images of five male patients who had two sets of CT images: before and after the implementation of the new protocol. The lens doses before the new protocolmore » were calculated using an in-house CT dose calculator, National Cancer Institute dosimetry system for CT (NCICT), where computational human phantoms with no head tilt are included. We also calculated the lens dose for the patient CT conducted after the new protocol by using an adult male computational phantom with the neck position deformed to match the angle of the head tilt. We also calculated the doses to other radiosensitive organs including the globes of the eye, brain, pituitary gland and salivary glands before and after head tilt. Results: Our dose calculations demonstrated that modifying neck position reduced dose to the lens by 89% on average (range: 86–96%). Globe, brain, pituitary and salivary gland doses also decreased by an average of 65% (51–95%), 38% (−8–66%), 34% (−43–84%) and 14% (13–14%), respectively. The new protocol resulted in a nearly ten-fold decrease in lens dose. Conclusion: The use of a head tilt and scan range reduction is an easy and effective method to reduce radiation exposure to the lens and other radiosensitive organs, while still allowing for the inclusion of critical neck structures in the CT image. We are expanding our study to a total of 10 males and 10 females.« less

ROCOPT: A user friendly interactive code to optimize rocket structural components

NASA Technical Reports Server (NTRS)

Rule, William K.

1989-01-01

ROCOPT is a user-friendly, graphically-interfaced, microcomputer-based computer program (IBM compatible) that optimizes rocket components by minimizing the structural weight. The rocket components considered are ring stiffened truncated cones and cylinders. The applied loading is static, and can consist of any combination of internal or external pressure, axial force, bending moment, and torque. Stress margins are calculated by means of simple closed form strength of material type equations. Stability margins are determined by approximate, orthotropic-shell, closed-form equations. A modified form of Powell's method, in conjunction with a modified form of the external penalty method, is used to determine the minimum weight of the structure subject to stress and stability margin constraints, as well as user input constraints on the structural dimensions. The graphical interface guides the user through the required data prompts, explains program options and graphically displays results for easy interpretation.

Biosensor based on tyrosinase immobilized on a single-walled carbon nanotube-modified glassy carbon electrode for detection of epinephrine

PubMed Central

Apetrei, Irina Mirela; Apetrei, Constantin

2013-01-01

A biosensor comprising tyrosinase immobilized on a single-walled carbon nanotube-modified glassy carbon electrode has been developed. The sensitive element, ie, tyrosinase, was immobilized using a drop-and-dry method followed by cross-linking. Tyrosinase maintained high bioactivity on this nanomaterial, catalyzing the oxidation of epinephrine to epinephrine-quinone, which was electrochemically reduced (−0.07 V versus Ag/AgCl) on the biosensor surface. Under optimum conditions, the biosensor showed a linear response in the range of 10–110 μM. The limit of detection was calculated to be 2.54 μM with a correlation coefficient of 0.977. The repeatability, expressed as the relative standard deviation for five consecutive determinations of 10−5 M epinephrine solution was 3.4%. A good correlation was obtained between results obtained by the biosensor and those obtained by ultraviolet spectrophotometric methods. PMID:24348034

Controlled preparation of carbon nanotube-iron oxide nanoparticle hybrid materials by a modified wet impregnation method

NASA Astrophysics Data System (ADS)

Tsoufis, Τheodoros; Douvalis, Alexios P.; Lekka, Christina E.; Trikalitis, Pantelis N.; Bakas, Thomas; Gournis, Dimitrios

2013-09-01

We report a novel, simple, versatile, and reproducible approach for the in situ synthesis of iron oxide nanoparticles (NP) on the surface of carbon nanotubes (CNT). Chemically functionalized single- or multi-wall CNT were used as nanotemplates for the synthesis of a range of very small (<10 nm) ferrimagnetic and/or anti-ferromagnetic iron oxide NP on their surface. For the synthesis of the hybrid materials, we employed for the first time a modified wet impregnation method involving the adsorption of ferric cations (as nanoparticle's precursor) on the functionalized nanotube surface and the subsequent interaction with acetic acid vapors followed by calcination at 400 °C under different atmospheres (air, argon, and oxygen). X-ray diffraction, transmission electron microscopy, Mössbauer spectroscopy, and magnetization measurements were used to study in-detail the morphology, size, and type of crystalline phases in the resulting hybrid materials. In addition, Raman measurements were used to monitor possible structural changes of the nanotubes during the synthetic approach. The experimental results were further supported by density functional theory calculations. These calculations were also used to disclose, how the type of the carbon nanotube template affects the nature and the size of the resulting NP in the final hybrids.

Development of Improved Surface Integral Methods for Jet Aeroacoustic Predictions

NASA Technical Reports Server (NTRS)

Pilon, Anthony R.; Lyrintzis, Anastasios S.

1997-01-01

The accurate prediction of aerodynamically generated noise has become an important goal over the past decade. Aeroacoustics must now be an integral part of the aircraft design process. The direct calculation of aerodynamically generated noise with CFD-like algorithms is plausible. However, large computer time and memory requirements often make these predictions impractical. It is therefore necessary to separate the aeroacoustics problem into two parts, one in which aerodynamic sound sources are determined, and another in which the propagating sound is calculated. This idea is applied in acoustic analogy methods. However, in the acoustic analogy, the determination of far-field sound requires the solution of a volume integral. This volume integration again leads to impractical computer requirements. An alternative to the volume integrations can be found in the Kirchhoff method. In this method, Green's theorem for the linear wave equation is used to determine sound propagation based on quantities on a surface surrounding the source region. The change from volume to surface integrals represents a tremendous savings in the computer resources required for an accurate prediction. This work is concerned with the development of enhancements of the Kirchhoff method for use in a wide variety of aeroacoustics problems. This enhanced method, the modified Kirchhoff method, is shown to be a Green's function solution of Lighthill's equation. It is also shown rigorously to be identical to the methods of Ffowcs Williams and Hawkings. This allows for development of versatile computer codes which can easily alternate between the different Kirchhoff and Ffowcs Williams-Hawkings formulations, using the most appropriate method for the problem at hand. The modified Kirchhoff method is developed primarily for use in jet aeroacoustics predictions. Applications of the method are shown for two dimensional and three dimensional jet flows. Additionally, the enhancements are generalized so that they may be used in any aeroacoustics problem.

Metastable structure of Li13Si4

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Bahmann, Silvia; Kortus, Jens

2016-04-01

The Li13Si4 phase is one out of several crystalline lithium silicide phases, which is a potential electrode material for lithium ion batteries and contains a high theoretical specific capacity. By means of ab initio methods like density functional theory (DFT) many properties such as heat capacity or heat of formation can be calculated. These properties are based on the calculation of phonon frequencies, which contain information about the thermodynamical stability. The current unit cell of "Li13Si4" given in the ICSD database is unstable with respect to DFT calculations. We propose a modified unit cell that is stable in the calculations. The evolutionary algorithm EVO found a structure very similar to the ICSD one with both of them containing metastable lithium positions. Molecular dynamic simulations show a phase transition between both structures where these metastable lithium atoms move. This phase transition is achieved by a very fast one-dimensional lithium diffusion and stabilizes this phase.

Interlaboratory validation of quantitative duplex real-time PCR method for screening analysis of genetically modified maize.

PubMed

Takabatake, Reona; Koiwa, Tomohiro; Kasahara, Masaki; Takashima, Kaori; Futo, Satoshi; Minegishi, Yasutaka; Akiyama, Hiroshi; Teshima, Reiko; Oguchi, Taichi; Mano, Junichi; Furui, Satoshi; Kitta, Kazumi

2011-01-01

To reduce the cost and time required to routinely perform the genetically modified organism (GMO) test, we developed a duplex quantitative real-time PCR method for a screening analysis simultaneously targeting an event-specific segment for GA21 and Cauliflower Mosaic Virus 35S promoter (P35S) segment [Oguchi et al., J. Food Hyg. Soc. Japan, 50, 117-125 (2009)]. To confirm the validity of the method, an interlaboratory collaborative study was conducted. In the collaborative study, conversion factors (Cfs), which are required to calculate the GMO amount (%), were first determined for two real-time PCR instruments, the ABI PRISM 7900HT and the ABI PRISM 7500. A blind test was then conducted. The limit of quantitation for both GA21 and P35S was estimated to be 0.5% or less. The trueness and precision were evaluated as the bias and reproducibility of the relative standard deviation (RSD(R)). The determined bias and RSD(R) were each less than 25%. We believe the developed method would be useful for the practical screening analysis of GM maize.

Pore size distribution calculation from 1H NMR signal and N2 adsorption-desorption techniques

NASA Astrophysics Data System (ADS)

Hassan, Jamal

2012-09-01

The pore size distribution (PSD) of nano-material MCM-41 is determined using two different approaches: N2 adsorption-desorption and 1H NMR signal of water confined in silica nano-pores of MCM-41. The first approach is based on the recently modified Kelvin equation [J.V. Rocha, D. Barrera, K. Sapag, Top. Catal. 54(2011) 121-134] which deals with the known underestimation in pore size distribution for the mesoporous materials such as MCM-41 by introducing a correction factor to the classical Kelvin equation. The second method employs the Gibbs-Thompson equation, using NMR, for melting point depression of liquid in confined geometries. The result shows that both approaches give similar pore size distribution to some extent, and also the NMR technique can be considered as an alternative direct method to obtain quantitative results especially for mesoporous materials. The pore diameter estimated for the nano-material used in this study was about 35 and 38 Å for the modified Kelvin and NMR methods respectively. A comparison between these methods and the classical Kelvin equation is also presented.

Preparation of polypropylene/Mg–Al layered double hydroxides nanocomposites through wet pan-milling: non-isothermal crystallization behaviour

PubMed Central

Zheng, Yilei

2018-01-01

Differential scanning calorimeter was used to extensively investigate the non-isothermal crystallization of polypropylene (PP)/layered double hydroxides (LDHs) nanocomposites prepared through wet solid-state shear milling. The corresponding crystallization kinetics was further investigated by using Ozawa, modified Avrami and combined Avrami–Ozawa method, respectively. The results showed that the Ozawa method could not well describe the crystallization kinetics of pure PP and its nanocomposites. Comparatively, the modified Avrami method as well as the combined Avrami–Ozawa method gives the satisfactory results. Under the effect of pan-milling, the produced LDH nano intercalated/exfoliated particles exhibit the inhibitive effect on the PP nucleation but more remarkable promotion effect on the spherulite growth, leading to enhancement in the overall crystallization rate. This is reflected in increase of the calculated fold surface free energy σe and also the supercooling degree ΔT required for crystallization nucleation. In addition, the polarized optical microscopy observation also verifies the higher spherulite growth rate of PP/LDHs nanocomposites than that of pure PP. PMID:29410819

Using clustering and a modified classification algorithm for automatic text summarization

NASA Astrophysics Data System (ADS)

Aries, Abdelkrime; Oufaida, Houda; Nouali, Omar

2013-01-01

In this paper we describe a modified classification method destined for extractive summarization purpose. The classification in this method doesn't need a learning corpus; it uses the input text to do that. First, we cluster the document sentences to exploit the diversity of topics, then we use a learning algorithm (here we used Naive Bayes) on each cluster considering it as a class. After obtaining the classification model, we calculate the score of a sentence in each class, using a scoring model derived from classification algorithm. These scores are used, then, to reorder the sentences and extract the first ones as the output summary. We conducted some experiments using a corpus of scientific papers, and we have compared our results to another summarization system called UNIS.1 Also, we experiment the impact of clustering threshold tuning, on the resulted summary, as well as the impact of adding more features to the classifier. We found that this method is interesting, and gives good performance, and the addition of new features (which is simple using this method) can improve summary's accuracy.

Cross-cultural adaptation and reproducibility of the Brazilian-Portuguese version of the modified FRESNO Test to evaluate the competence in evidence based practice by physical therapists

PubMed Central

Silva, Anderson M.; Costa, Lucíola C. M.; Comper, Maria L.; Padula, Rosimeire S.

2016-01-01

BACKGROUND: The Modified Fresno Test was developed to assess knowledge and skills of both physical therapy (PT) professionals and students to use evidence-based practice (EBP). OBJECTIVES: To translate the Modified Fresno Test into Brazilian-Portuguese and to evaluate the test's reproducibility. METHOD: The first step consisted of adapting the instrument into the Brazilian-Portuguese language. Then, a total of 57 participants, including PT students, PT professors and PT practitioners, completed the translated instrument. The responses from the participants were used to evaluate reproducibility of the translated instrument. Internal consistency was calculated using the Cronbach's alpha. Reliability was calculated using the intraclass correlation coefficient (ICC) for continuous variables, and the Kappa coefficient (K) for categorical variables. The agreement was assessed using the standard error of the measurement (SEM). RESULTS: The cross-cultural adaptation process was appropriate, providing an adequate Brazilian-Portuguese version of the instrument. The internal consistency was good (α=0.769). The reliability for inter- and intra-rater assessment were ICC=0.89 (95% CI 0.82 to 0.93); for evaluator 1 was ICC=0.85 (95% CI 0.57 to 0.93); and for evaluator 2 was ICC=0.98 (95% CI 0.97 to 0.99). The SEM was 13.04 points for inter-rater assessment, 12.57 points for rater 1 and 4.59 points for rater 2. CONCLUSION: The Brazilian-Portuguese language version of the Modified Fresno Test showed satisfactory results in terms of reproducibility. The Modified Fresno Test will allow physical therapy professionals and students to be evaluated on the use of understanding EBP. PMID:26786079

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

Chu, C.C.

A process is described of dehydrogenating para-ethyltoluene to selectively form para-methylstyrene comprising contacting to para-ethyltoluene under dehydrogenation reaction conditions with a catalyst composition comprising: (a) from about 30% to 60% by weight of iron oxide, calculated as ferric oxide; (b) from about 13% to 48% by weight of a potassium compound, calculated as potassium oxide; and (c) from about 0% to 5% by weight of a chromium compound, calculated as chromic oxide. The improvement is described comprising dehydrogenating the para-ethyltoluene with a catalyst composition comprising, in addition to the components (a), (b) and (c), a modifying component (d) capable ofmore » rendering the para-methylstyrene-containing dehydrogenation reaction effluent especially resistant to the subsequent formation of popcorn polymers when the dehydrogenation of para-ethyltoluene is conducted over the modified catalyst, the modifying component (d) being a bismuth compound present to the extent of from about 1% to 20% by weight of the catalyst composition, calculated as bismuth trioxide.« less

The induced electric field due to a current transient

NASA Astrophysics Data System (ADS)

Beck, Y.; Braunstein, A.; Frankental, S.

2007-05-01

Calculations and measurements of the electric fields, induced by a lightning strike, are important for understanding the phenomenon and developing effective protection systems. In this paper, a novel approach to the calculation of the electric fields due to lightning strikes, using a relativistic approach, is presented. This approach is based on a known current wave-pair model, representing the lightning current wave. The model presented is one that describes the lightning current wave, either at the first stage of the descending charge wave from the cloud or at the later stage of the return stroke. The electric fields computed are cylindrically symmetric. A simplified method for the calculation of the electric field is achieved by using special relativity theory and relativistic considerations. The proposed approach, described in this paper, is based on simple expressions (by applying Coulomb's law) compared with much more complicated partial differential equations based on Maxwell's equations. A straight forward method of calculating the electric field due to a lightning strike, modelled as a negative-positive (NP) wave-pair, is determined by using the special relativity theory in order to calculate the 'velocity field' and relativistic concepts for calculating the 'acceleration field'. These fields are the basic elements required for calculating the total field resulting from the current wave-pair model. Moreover, a modified simpler method using sub models is represented. The sub-models are filaments of either static charges or charges at constant velocity only. Combining these simple sub-models yields the total wave-pair model. The results fully agree with that obtained by solving Maxwell's equations for the discussed problem.

Modified Optimization Water Index (mowi) for LANDSAT-8 Oli/tirs

NASA Astrophysics Data System (ADS)

Moradi, M.; Sahebi, M.; Shokri, M.

2017-09-01

Water is one of the most important resources that essential need for human life. Due to population growth and increasing need of human to water, proper management of water resources will be one of the serious challenges of next decades. Remote sensing data is the best way to the management of water resources due time and cost effectiveness over a greater range of temporal and spatial scales. Between many kinds of satellite data, from SAR to optic or from high resolution to low resolution, Landsat imagery is more interesting data for water detection and management of earth surface water. Landsat8 OLI/TIRS is the newest version of Landsat satellite series. In this paper, we investigated the full spectral potential of Landsat8 for water detection. It is developed many kinds of methods for this purpose that index based methods have some advantages than other methods. Pervious indices just use a limited number of spectral band. In this paper, Modified Optimization Water Index (MOWI) defined by consideration of a linear combination of bands that each coefficient of bands calculated by particle swarm algorithm. The result shows that modified optimization water index (MOWI) has a proper performance on different condition like cloud, cloud shadow and mountain shadow.

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.

Selection of Suitable DNA Extraction Methods for Genetically Modified Maize 3272, and Development and Evaluation of an Event-Specific Quantitative PCR Method for 3272.

PubMed

Takabatake, Reona; Masubuchi, Tomoko; Futo, Satoshi; Minegishi, Yasutaka; Noguchi, Akio; Kondo, Kazunari; Teshima, Reiko; Kurashima, Takeyo; Mano, Junichi; Kitta, Kazumi

2016-01-01

A novel real-time PCR-based analytical method was developed for the event-specific quantification of a genetically modified (GM) maize, 3272. We first attempted to obtain genome DNA from this maize using a DNeasy Plant Maxi kit and a DNeasy Plant Mini kit, which have been widely utilized in our previous studies, but DNA extraction yields from 3272 were markedly lower than those from non-GM maize seeds. However, lowering of DNA extraction yields was not observed with GM quicker or Genomic-tip 20/G. We chose GM quicker for evaluation of the quantitative method. We prepared a standard plasmid for 3272 quantification. The conversion factor (Cf), which is required to calculate the amount of a genetically modified organism (GMO), was experimentally determined for two real-time PCR instruments, the Applied Biosystems 7900HT (the ABI 7900) and the Applied Biosystems 7500 (the ABI7500). The determined Cf values were 0.60 and 0.59 for the ABI 7900 and the ABI 7500, respectively. To evaluate the developed method, a blind test was conducted as part of an interlaboratory study. The trueness and precision were evaluated as the bias and reproducibility of the relative standard deviation (RSDr). The determined values were similar to those in our previous validation studies. The limit of quantitation for the method was estimated to be 0.5% or less, and we concluded that the developed method would be suitable and practical for detection and quantification of 3272.

Determination of average refractive index of spin coated DCG films for HOE fabrication

NASA Technical Reports Server (NTRS)

Kim, T. J.; Campbell, Eugene W.; Kostuk, Raymond K.

1993-01-01

The refractive index of holographic emulsions is an important parameter needed for designing holographic optical elements (HOE's). Theoretical calculations of the accuracy required for the refractive index and thickness of emulsions needed to meet predetermined Bragg angle conditions are presented. A modified interferometric method is used to find average refractive index of the unexposed and the developed dichromated gelatin holographic films. Slanted transmission HOE's are designed considering the index and thickness variations, and used to verify the index measurement results. The Brewster angle method is used to measure surface index of the unexposed and the developed films. The differences between average index and surface index are discussed. Theoretical calculation of the effects of index variation on diffraction efficiency, and experimental results for index modulation variation caused by process changes are also presented.

Application of Risk-Based Inspection method for gas compressor station

NASA Astrophysics Data System (ADS)

Zhang, Meng; Liang, Wei; Qiu, Zeyang; Lin, Yang

2017-05-01

According to the complex process and lots of equipment, there are risks in gas compressor station. At present, research on integrity management of gas compressor station is insufficient. In this paper, the basic principle of Risk Based Inspection (RBI) and the RBI methodology are studied; the process of RBI in the gas compressor station is developed. The corrosion loop and logistics loop of the gas compressor station are determined through the study of corrosion mechanism and process of the gas compressor station. The probability of failure is calculated by using the modified coefficient, and the consequence of failure is calculated by the quantitative method. In particular, we addressed the application of a RBI methodology in a gas compressor station. The risk ranking is helpful to find the best preventive plan for inspection in the case study.

Vibration of carbon nanotubes with defects: order reduction methods

NASA Astrophysics Data System (ADS)

Hudson, Robert B.; Sinha, Alok

2018-03-01

Order reduction methods are widely used to reduce computational effort when calculating the impact of defects on the vibrational properties of nearly periodic structures in engineering applications, such as a gas-turbine bladed disc. However, despite obvious similarities these techniques have not yet been adapted for use in analysing atomic structures with inevitable defects. Two order reduction techniques, modal domain analysis and modified modal domain analysis, are successfully used in this paper to examine the changes in vibrational frequencies, mode shapes and mode localization caused by defects in carbon nanotubes. The defects considered are isotope defects and Stone-Wales defects, though the methods described can be extended to other defects.

A new method of Curie depth evaluation from magnetic data: Theory

NASA Technical Reports Server (NTRS)

Won, I. J. (Principal Investigator)

1981-01-01

An approach to estimating the Curie point isotherm uses the classical Gauss method inverting a system of nonlinear equations. The method, slightly modified by a differential correction technique, directly inverts filtered Magsat data to calculate the crustal structure above the Curie depth, which is modeled as a magnetized layer of varying thickness and susceptibility. Since the depth below the layer is assumed to be nonmagnetic, the bottom of the layer is interpreted as the Curie depth. The method, once fully developed, tested, and compared with previous work by others, is to be applied to a portion of the eastern U.S. when sufficient Magsat data are accumulated for the region.

Direct electron transfer of Phanerochaete chrysosporium cellobiose dehydrogenase at platinum and palladium nanoparticles decorated carbon nanotubes modified electrodes.

PubMed

Bozorgzadeh, Somayyeh; Hamidi, Hassan; Ortiz, Roberto; Ludwig, Roland; Gorton, Lo

2015-10-07

In the present work, platinum and palladium nanoparticles (PtNPs and PdNPs) were decorated on the surface of multi-walled carbon nanotubes (MWCNTs) by a simple thermal decomposition method. The prepared nanohybrids, PtNPs-MWCNTs and PdNPs-MWCNTs, were cast on the surface of spectrographic graphite electrodes and then Phanerochaete chrysosporium cellobiose dehydrogenase (PcCDH) was adsorbed on the modified layer. Direct electron transfer between PcCDH and the nanostructured modified electrodes was studied using flow injection amperometry and cyclic voltammetry. The maximum current responses (Imax) and the apparent Michaelis-Menten constants (K) for the different PcCDH modified electrodes were calculated by fitting the data to the Michaelis-Menten equation and compared. The sensitivity towards lactose was 3.07 and 3.28 μA mM(-1) at the PcCDH/PtNPs-MWCNTs/SPGE and PcCDH/PdNPs-MWCNTs/SPGE electrodes, respectively, which were higher than those measured at the PcCDH/MWCNTs/SPGE (2.60 μA mM(-1)) and PcCDH/SPGE (0.92 μA mM(-1)). The modified electrodes were additionally tested as bioanodes for biofuel cell applications.

Measurement and Analysis of the Temperature Gradient of Blackbody Cavities, for Use in Radiation Thermometry

NASA Astrophysics Data System (ADS)

De Lucas, Javier; Segovia, José Juan

2018-05-01

Blackbody cavities are the standard radiation sources widely used in the fields of radiometry and radiation thermometry. Its effective emissivity and uncertainty depend to a large extent on the temperature gradient. An experimental procedure based on the radiometric method for measuring the gradient is followed. Results are applied to particular blackbody configurations where gradients can be thermometrically estimated by contact thermometers and where the relationship between both basic methods can be established. The proposed procedure may be applied to commercial blackbodies if they are modified allowing secondary contact temperature measurement. In addition, the established systematic may be incorporated as part of the actions for quality assurance in routine calibrations of radiation thermometers, by using the secondary contact temperature measurement for detecting departures from the real radiometrically obtained gradient and the effect on the uncertainty. On the other hand, a theoretical model is proposed to evaluate the effect of temperature variations on effective emissivity and associated uncertainty. This model is based on a gradient sample chosen following plausible criteria. The model is consistent with the Monte Carlo method for calculating the uncertainty of effective emissivity and complements others published in the literature where uncertainty is calculated taking into account only geometrical variables and intrinsic emissivity. The mathematical model and experimental procedure are applied and validated using a commercial type three-zone furnace, with a blackbody cavity modified to enable a secondary contact temperature measurement, in the range between 400 °C and 1000 °C.

Reliability of TMS phosphene threshold estimation: Toward a standardized protocol.

PubMed

Mazzi, Chiara; Savazzi, Silvia; Abrahamyan, Arman; Ruzzoli, Manuela

Phosphenes induced by transcranial magnetic stimulation (TMS) are a subjectively described visual phenomenon employed in basic and clinical research as index of the excitability of retinotopically organized areas in the brain. Phosphene threshold estimation is a preliminary step in many TMS experiments in visual cognition for setting the appropriate level of TMS doses; however, the lack of a direct comparison of the available methods for phosphene threshold estimation leaves unsolved the reliability of those methods in setting TMS doses. The present work aims at fulfilling this gap. We compared the most common methods for phosphene threshold calculation, namely the Method of Constant Stimuli (MOCS), the Modified Binary Search (MOBS) and the Rapid Estimation of Phosphene Threshold (REPT). In two experiments we tested the reliability of PT estimation under each of the three methods, considering the day of administration, participants' expertise in phosphene perception and the sensitivity of each method to the initial values used for the threshold calculation. We found that MOCS and REPT have comparable reliability when estimating phosphene thresholds, while MOBS estimations appear less stable. Based on our results, researchers and clinicians can estimate phosphene threshold according to MOCS or REPT equally reliably, depending on their specific investigation goals. We suggest several important factors for consideration when calculating phosphene thresholds and describe strategies to adopt in experimental procedures. Copyright © 2017 Elsevier Inc. All rights reserved.

Modified Embedded Atom Method Study of the Mechanical Properties of Carbon Nanotube Reinforced Nickel Composites

DTIC Science & Technology

2010-01-01

0188 The public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing...body screening effect. In addition, a radial cutoff function is also applied to reduce calculation time . The MEAM for an alloy system is based on the...moduli Real materials are usually polycrystalline aggregates of randomly oriented single-crystal grains, each exhibiting single-crystalline elastic

Spectroscopic studies on samarium oxide (Sm2O3) doped tungsten tellurite glasses

NASA Astrophysics Data System (ADS)

Shekhawat, M. S.; Basha, S. K. Shahenoor; Rao, M. C.

2018-05-01

Samarium oxide (Sm2O3) doped tungsten tellurite glasses have been prepared by conventional rapid melt quenching method. The optical absorption spectrum of Samarium oxide doped tellurite glasses showed an absorption peak at 301 nm. FT-Raman studies suggested that Sm2O3 could modify the properties of glass and CIE chromaticity coordinates were calculated for the generation of white light from the luminescence spectra.

A modified 3D algorithm for road traffic noise attenuation calculations in large urban areas.

PubMed

Wang, Haibo; Cai, Ming; Yao, Yifan

2017-07-01

The primary objective of this study is the development and application of a 3D road traffic noise attenuation calculation algorithm. First, the traditional empirical method does not address problems caused by non-direct occlusion by buildings and the different building heights. In contrast, this study considers the volume ratio of the buildings and the area ratio of the projection of buildings adjacent to the road. The influence of the ground affection is analyzed. The insertion loss due to barriers (infinite length and finite barriers) is also synthesized in the algorithm. Second, the impact of different road segmentation is analyzed. Through the case of Pearl River New Town, it is recommended that 5° is the most appropriate scanning angle as the computational time is acceptable and the average error is approximately 3.1 dB. In addition, the algorithm requires only 1/17 of the time that the beam tracking method requires at the cost of more imprecise calculation results. Finally, the noise calculation for a large urban area with a high density of buildings shows the feasibility of the 3D noise attenuation calculation algorithm. The algorithm is expected to be applied in projects requiring large area noise simulations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Mesospheric dynamics and chemistry from SME data

NASA Technical Reports Server (NTRS)

Strobel, Darrell F.

1987-01-01

A fast Curtis matrix calculation of cooling rates due to the 15 micron band of CO2 is modified to parameterize the detailed calculations by Dickinson (1984) of infrared cooling by CO2 in the mesosphere and lower thermosphere. The calculations included separate NLTE treatment of the different 15 micron bands likely to be important for cooling. The goal was to compress the detailed properties of the different bands into a modified Curtis matrix, which represents one composite band with appropriate averaged radiative properties to allow for a simple and quick calculation of cooling rates given a temperature profile. Vertical constituent transport in the mesosphere was also studied.

Iris double recognition based on modified evolutionary neural network

NASA Astrophysics Data System (ADS)

Liu, Shuai; Liu, Yuan-Ning; Zhu, Xiao-Dong; Huo, Guang; Liu, Wen-Tao; Feng, Jia-Kai

2017-11-01

Aiming at multicategory iris recognition under illumination and noise interference, this paper proposes a method of iris double recognition based on a modified evolutionary neural network. An equalization histogram and Laplace of Gaussian operator are used to process the iris to suppress illumination and noise interference and Haar wavelet to convert the iris feature to binary feature encoding. Calculate the Hamming distance for the test iris and template iris , and compare with classification threshold, determine the type of iris. If the iris cannot be identified as a different type, there needs to be a secondary recognition. The connection weights in back-propagation (BP) neural network use modified evolutionary neural network to adaptively train. The modified neural network is composed of particle swarm optimization with mutation operator and BP neural network. According to different iris libraries in different circumstances of experimental results, under illumination and noise interference, the correct recognition rate of this algorithm is higher, the ROC curve is closer to the coordinate axis, the training and recognition time is shorter, and the stability and the robustness are better.

Simulation Of Wave Function And Probability Density Of Modified Poschl Teller Potential Derived Using Supersymmetric Quantum Mechanics

NASA Astrophysics Data System (ADS)

Angraini, Lily Maysari; Suparmi, Variani, Viska Inda

2010-12-01

SUSY quantum mechanics can be applied to solve Schrodinger equation for high dimensional system that can be reduced into one dimensional system and represented in lowering and raising operators. Lowering and raising operators can be obtained using relationship between original Hamiltonian equation and the (super) potential equation. In this paper SUSY quantum mechanics is used as a method to obtain the wave function and the energy level of the Modified Poschl Teller potential. The graph of wave function equation and probability density is simulated by using Delphi 7.0 programming language. Finally, the expectation value of quantum mechanics operator could be calculated analytically using integral form or probability density graph resulted by the programming.

Mollebenzylanols A and B, Highly Modified and Functionalized Diterpenoids with a 9-Benzyl-8,10-dioxatricyclo[5.2.1.01,5]decane Core from Rhododendron molle.

PubMed

Zhou, Junfei; Liu, Junjun; Dang, Ting; Zhou, Haofeng; Zhang, Hanqi; Yao, Guangmin

2018-04-06

Two highly modified and functionalized diterpenoids, mollebenzylanols A (1) and B (2), and a known grayanane diterpenoid rhodojaponin III (3) were isolated from Rhododendron molle. Their structures were determined by spectroscopic data analysis, an electronic circular dichroism (ECD) exciton chirality method, ECD calculations, and X-ray diffraction analysis of the p-bromobenzoate ester of 1 (1a). Compounds 1 and 2 possess an unprecedented diterpene carbon skeleton featuring a unique 9-benzyl-8,10-dioxatricyclo[5.2.1.0 1,5 ]decane core, and their plausible biosynthetic pathways are proposed. Their PTP1B inhibitory activity and modes of action were investigated.

Excitation Dynamics in Phycoerythrin 545: Modeling of Steady-State Spectra and Transient Absorption with Modified Redfield Theory

PubMed Central

Novoderezhkin, Vladimir I.; Doust, Alexander B.; Curutchet, Carles; Scholes, Gregory D.; van Grondelle, Rienk

2010-01-01

Abstract We model the spectra and excitation dynamics in the phycobiliprotein antenna complex PE545 isolated from the unicellular photosynthetic cryptophyte algae Rhodomonas CS24. The excitonic couplings between the eight bilins are calculated using the CIS/6-31G method. The site energies are extracted from a simultaneous fit of the absorption, circular dichroism, fluorescence, and excitation anisotropy spectra together with the transient absorption kinetics using the modified Redfield approach. Quantitative fit of the data enables us to assign the eight exciton components of the spectra and build up the energy transfer picture including pathways and timescales of energy relaxation, thus allowing a visualization of excitation dynamics within the complex. PMID:20643051

Electron band structure of the high pressure cubic phase of AlH3

NASA Astrophysics Data System (ADS)

Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.

2012-07-01

The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.

Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method.

PubMed

Kanazawa, Yuki; Ehara, Masahiro; Sommerfeld, Thomas

2016-03-10

Low-lying π* resonance states of DNA and RNA bases have been investigated by the recently developed projected complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method using a smooth Voronoi potential as CAP. In spite of the challenging CAP applications to higher resonance states of molecules of this size, the present calculations reproduce resonance positions observed by electron transmission spectra (ETS) provided the anticipated deviations due to vibronic effects and limited basis sets are taken into account. Moreover, for the standard nucleobases, the calculated positions and widths qualitatively agree with those obtained in previous electron scattering calculations. For guanine, both keto and enol forms were examined, and the calculated values of the keto form agree clearly better with the experimental findings. In addition to these standard bases, three modified forms of cytosine, which serve as epigenetic or biomarkers, were investigated: formylcytosine, methylcytosine, and chlorocytosine. Last, a strong correlation between the computed positions and the observed ETS values is demonstrated, clearly suggesting that the present computational protocol should be useful for predicting the π* resonances of congeners of DNA and RNA bases.

Development and evaluation of event-specific quantitative PCR method for genetically modified soybean A2704-12.

PubMed

Takabatake, Reona; Akiyama, Hiroshi; Sakata, Kozue; Onishi, Mari; Koiwa, Tomohiro; Futo, Satoshi; Minegishi, Yasutaka; Teshima, Reiko; Mano, Junichi; Furui, Satoshi; Kitta, Kazumi

2011-01-01

A novel real-time PCR-based analytical method was developed for the event-specific quantification of a genetically modified (GM) soybean event; A2704-12. During the plant transformation, DNA fragments derived from pUC19 plasmid were integrated in A2704-12, and the region was found to be A2704-12 specific. The pUC19-derived DNA sequences were used as primers for the specific detection of A2704-12. We first tried to construct a standard plasmid for A2704-12 quantification using pUC19. However, non-specific signals appeared with both qualitative and quantitative PCR analyses using the specific primers with pUC19 as a template, and we then constructed a plasmid using pBR322. The conversion factor (C(f)), which is required to calculate the amount of the genetically modified organism (GMO), was experimentally determined with two real-time PCR instruments, the Applied Biosystems 7900HT and the Applied Biosystems 7500. The determined C(f) values were both 0.98. The quantitative method was evaluated by means of blind tests in multi-laboratory trials using the two real-time PCR instruments. The limit of quantitation for the method was estimated to be 0.1%. The trueness and precision were evaluated as the bias and reproducibility of relative standard deviation (RSD(R)), and the determined bias and RSD(R) values for the method were each less than 20%. These results suggest that the developed method would be suitable for practical analyses for the detection and quantification of A2704-12.

Measurement of the viscoelastic compliance of the eustachian tube using a modified forced-response test.

PubMed

Ghadiali, Samir N; Federspiel, William J; Swarts, J Douglas; Doyle, William J

2002-01-01

Eustachian tube compliance (ETC) was suggested to be an important determinate of function. Previous attempts to quantify ETC used summary measures that are not clearly related to the physical properties of the system. Here, we present a new method for measuring ETC that conforms more closely to the engineering definition of compliance. The forced response test was modified to include oscillations in applied flow after the forced tubal opening. Pressure and flow were recorded during the standard and modified test in 12 anesthetized cynomolgus monkeys. The resulting pressure-flow, hysteresis loops were compared with those predicted by a simple fluid-structure model of the Eustachian tube with linear-elastic or viscoelastic properties. The tubal compliance index (TCI) and a viscoelastic compliance (C(v)) were calculated from these data for each monkey. The behavior of a viscoelastic, but not a linear elastic model accurately reproduced the experimental data for the monkey. The TCI and C(v) were linearly related, but the shared variance in these measures was only 63%. This new method for measuring ETC captures all information contained in the traditional TCI, but also provides information regarding the contribution of wall viscosity to Eustachian tube mechanics.

Study on Power Loss Reduction Considering Load Variation with Large Penetration of Distributed Generation in Smart Grid

NASA Astrophysics Data System (ADS)

Liu, Chang; Lv, Xiangyu; Guo, Li; Cai, Lixia; Jie, Jinxing; Su, Kuo

2017-05-01

With the increasing of penetration of distributed in the smart grid, the problems that the power loss increasing and short circuit capacity beyond the rated capicity of circuit breaker will become more serious. In this paper, a methodology (Modified BPSO) is presented for network reconfiguration which is based on hybrid approach of Tabu Search and BPSO algorithms to prevent the local convergence and to decrease the calculation time using double fitnesses to consider the constraints. Moreover, an average load simulated method (ALS method) load variation considered is proposed that the average load value is used to instead of the actual load to calculation. Finally, from a case study, the results of simulation certify the approaches will decrease drastically the losses and improve the voltage profiles obviously, at the same time, the short circuit capacity is also decreased into less the shut-off capacity of circuit breaker. The power losses won’t be increased too much even if the short circuit capacity constraint is considered; voltage profiles are better with the constraint of short circuit capacity considering. The ALS method is simple and calculated time is speed.

Association of height, body weight, age, and corneal diameter with calculated intraocular lens strength of adult horses.

PubMed

Mouney, Meredith C; Townsend, Wendy M; Moore, George E

2012-12-01

To determine whether differences exist in the calculated intraocular lens (IOL) strengths of a population of adult horses and to assess the association between calculated IOL strength and horse height, body weight, and age, and between calculated IOL strength and corneal diameter. 28 clinically normal adult horses (56 eyes). Axial globe lengths and anterior chamber depths were measured ultrasonographically. Corneal curvatures were determined with a modified photokeratometer and brightness-mode ultrasonographic images. Data were used in the Binkhorst equation to calculate the predicted IOL strength for each eye. The calculated IOL strengths were compared with a repeated-measures ANOVA. Corneal curvature values (photokeratometer vs brightness-mode ultrasonographic images) were compared with a paired t test. Coefficients of determination were used to measure associations. Calculated IOL strengths (range, 15.4 to 30.1 diopters) differed significantly among horses. There was a significant difference in the corneal curvatures as determined via the 2 methods. Weak associations were found between calculated IOL strength and horse height and between calculated IOL strength and vertical corneal diameter. Calculated IOL strength differed significantly among horses. Because only weak associations were detected between calculated IOL strength and horse height and vertical corneal diameter, these factors would not serve as reliable indicators for selection of the IOL strength for a specific horse.

Potential calculation of rural settlements consolidation: a case study of Tianchang City in Anhui Province

NASA Astrophysics Data System (ADS)

Zhao, Xiaofeng; Huang, Xianjin; Li, Li; Fan, Jing

2011-02-01

Rural settlements consolidation plays an important role for improving the rural residential habitation, and increasing the intensive land use. This paper aims to analyze the current situation, features and problems of rural settlements, and calculate the theoretical and realistic potential of rural settlements consolidation in Tianchang City, in order to provide references for new round of land use planning. Methods of field survey, hierarchy analysis, land targets per capita, modified coefficient on limited conditions and GIS is employed. The results indicate that: (1) The total area of rural settlements was 15,496.31hm2 in 2005, and the area of rural settlements per capita was 332.66m2, far more than standard of 150m2. (2) The comprehensive modified coefficient in 15 towns is from 0.47 to 0.96, which indicates the ability and possibility of the realization of theoretical potential. (3) The theoretical potential is 9,746.09 hm2 and the realistic potential is 7,124.94hm2 from 2005 to 2020. (4) The spatial distribution between rate of theoretical potential and realistic potential is incompletely consistent.

Evaluating Sustainability of Cropland Use in Yuanzhou County of the Loess Plateau, China Using an Emergy-Based Ecological Footprint

PubMed Central

Bai, Xiaomei; Wen, Zhongming; An, Shaoshan; Li, Bicheng

2015-01-01

Evaluating the sustainability of cropland use is essential for guaranteeing a secure food supply and accomplishing agriculture sustainable development. This study was conducted in the ecologically vulnerable Loess Plateau region of China to evaluate the sustainability of cropland use based on an ecological footprint model that integrates emergy analysis. One modified method proposed in 2005 is known as the emergetic ecological footprint (EEF). We enhanced the method by accounting for both the surface soil energy in the carrying capacity calculation and the net topsoil loss for human consumption in the EF calculation. This paper evaluates whether the cropland of the study area was overloaded or sustainably managed during the period from 1981 to 2009. Toward this end, the final results obtained from EEF were compared to conventional EF and previous methods. The results showed that the cropland of Yuanzhou County has not been used sustainably since 1983, and the conventional EF analysis provided similar results. In contrast, a deficit did not appear during this time period when previous calculation methods of others were used. Additionally, the ecological sustainable index (ESI) from three models indicated that the recently used cropland system is unlikely to be unsustainable. PMID:25738289

Study of motion of optimal bodies in the soil of grid method

NASA Astrophysics Data System (ADS)

Kotov, V. L.; Linnik, E. Yu

2016-11-01

The paper presents a method of calculating the optimum forms in axisymmetric numerical method based on the Godunov and models elastoplastic soil vedium Grigoryan. Solved two problems in a certain definition of generetrix rotation of the body of a given length and radius of the base, having a minimum impedance and maximum penetration depth. Numerical calculations are carried out by a modified method of local variations, which allows to significantly reduce the number of operations at different representations of generetrix. Significantly simplify the process of searching for optimal body allows the use of a quadratic model of local interaction for preliminary assessments. It is noted the qualitative similarity of the process of convergence of numerical calculations for solving the optimization problem based on local interaction model and within the of continuum mechanics. A comparison of the optimal bodies with absolutely optimal bodies possessing the minimum resistance of penetration below which is impossible to achieve under given constraints on the geometry. It is shown that the conical striker with a variable vertex angle, which equal to the angle of the solution is absolutely optimal body of minimum resistance of penetration for each value of the velocity of implementation will have a final depth of penetration is only 12% more than the traditional body absolutely optimal maximum depth penetration.

Continuous correction of differential path length factor in near-infrared spectroscopy

PubMed Central

Moore, Jason H.; Diamond, Solomon G.

2013-01-01

Abstract. In continuous-wave near-infrared spectroscopy (CW-NIRS), changes in the concentration of oxyhemoglobin and deoxyhemoglobin can be calculated by solving a set of linear equations from the modified Beer-Lambert Law. Cross-talk error in the calculated hemodynamics can arise from inaccurate knowledge of the wavelength-dependent differential path length factor (DPF). We apply the extended Kalman filter (EKF) with a dynamical systems model to calculate relative concentration changes in oxy- and deoxyhemoglobin while simultaneously estimating relative changes in DPF. Results from simulated and experimental CW-NIRS data are compared with results from a weighted least squares (WLSQ) method. The EKF method was found to effectively correct for artificially introduced errors in DPF and to reduce the cross-talk error in simulation. With experimental CW-NIRS data, the hemodynamic estimates from EKF differ significantly from the WLSQ (p<0.001). The cross-correlations among residuals at different wavelengths were found to be significantly reduced by the EKF method compared to WLSQ in three physiologically relevant spectral bands 0.04 to 0.15 Hz, 0.15 to 0.4 Hz and 0.4 to 2.0 Hz (p<0.001). This observed reduction in residual cross-correlation is consistent with reduced cross-talk error in the hemodynamic estimates from the proposed EKF method. PMID:23640027

Continuous correction of differential path length factor in near-infrared spectroscopy

NASA Astrophysics Data System (ADS)

Talukdar, Tanveer; Moore, Jason H.; Diamond, Solomon G.

2013-05-01

In continuous-wave near-infrared spectroscopy (CW-NIRS), changes in the concentration of oxyhemoglobin and deoxyhemoglobin can be calculated by solving a set of linear equations from the modified Beer-Lambert Law. Cross-talk error in the calculated hemodynamics can arise from inaccurate knowledge of the wavelength-dependent differential path length factor (DPF). We apply the extended Kalman filter (EKF) with a dynamical systems model to calculate relative concentration changes in oxy- and deoxyhemoglobin while simultaneously estimating relative changes in DPF. Results from simulated and experimental CW-NIRS data are compared with results from a weighted least squares (WLSQ) method. The EKF method was found to effectively correct for artificially introduced errors in DPF and to reduce the cross-talk error in simulation. With experimental CW-NIRS data, the hemodynamic estimates from EKF differ significantly from the WLSQ (p<0.001). The cross-correlations among residuals at different wavelengths were found to be significantly reduced by the EKF method compared to WLSQ in three physiologically relevant spectral bands 0.04 to 0.15 Hz, 0.15 to 0.4 Hz and 0.4 to 2.0 Hz (p<0.001). This observed reduction in residual cross-correlation is consistent with reduced cross-talk error in the hemodynamic estimates from the proposed EKF method.

Detection of anatomical changes in lung cancer patients with 2D time-integrated, 2D time-resolved and 3D time-integrated portal dosimetry: a simulation study

NASA Astrophysics Data System (ADS)

Wolfs, Cecile J. A.; Brás, Mariana G.; Schyns, Lotte E. J. R.; Nijsten, Sebastiaan M. J. J. G.; van Elmpt, Wouter; Scheib, Stefan G.; Baltes, Christof; Podesta, Mark; Verhaegen, Frank

2017-08-01

The aim of this work is to assess the performance of 2D time-integrated (2D-TI), 2D time-resolved (2D-TR) and 3D time-integrated (3D-TI) portal dosimetry in detecting dose discrepancies between the planned and (simulated) delivered dose caused by simulated changes in the anatomy of lung cancer patients. For six lung cancer patients, tumor shift, tumor regression and pleural effusion are simulated by modifying their CT images. Based on the modified CT images, time-integrated (TI) and time-resolved (TR) portal dose images (PDIs) are simulated and 3D-TI doses are calculated. The modified and original PDIs and 3D doses are compared by a gamma analysis with various gamma criteria. Furthermore, the difference in the D 95% (ΔD 95%) of the GTV is calculated and used as a gold standard. The correlation between the gamma fail rate and the ΔD 95% is investigated, as well the sensitivity and specificity of all combinations of portal dosimetry method, gamma criteria and gamma fail rate threshold. On the individual patient level, there is a correlation between the gamma fail rate and the ΔD 95%, which cannot be found at the group level. The sensitivity and specificity analysis showed that there is not one combination of portal dosimetry method, gamma criteria and gamma fail rate threshold that can detect all simulated anatomical changes. This work shows that it will be more beneficial to relate portal dosimetry and DVH analysis on the patient level, rather than trying to quantify a relationship for a group of patients. With regards to optimizing sensitivity and specificity, different combinations of portal dosimetry method, gamma criteria and gamma fail rate should be used to optimally detect certain types of anatomical changes.

Detection of anatomical changes in lung cancer patients with 2D time-integrated, 2D time-resolved and 3D time-integrated portal dosimetry: a simulation study.

PubMed

Wolfs, Cecile J A; Brás, Mariana G; Schyns, Lotte E J R; Nijsten, Sebastiaan M J J G; van Elmpt, Wouter; Scheib, Stefan G; Baltes, Christof; Podesta, Mark; Verhaegen, Frank

2017-07-12

The aim of this work is to assess the performance of 2D time-integrated (2D-TI), 2D time-resolved (2D-TR) and 3D time-integrated (3D-TI) portal dosimetry in detecting dose discrepancies between the planned and (simulated) delivered dose caused by simulated changes in the anatomy of lung cancer patients. For six lung cancer patients, tumor shift, tumor regression and pleural effusion are simulated by modifying their CT images. Based on the modified CT images, time-integrated (TI) and time-resolved (TR) portal dose images (PDIs) are simulated and 3D-TI doses are calculated. The modified and original PDIs and 3D doses are compared by a gamma analysis with various gamma criteria. Furthermore, the difference in the D 95% (ΔD 95% ) of the GTV is calculated and used as a gold standard. The correlation between the gamma fail rate and the ΔD 95% is investigated, as well the sensitivity and specificity of all combinations of portal dosimetry method, gamma criteria and gamma fail rate threshold. On the individual patient level, there is a correlation between the gamma fail rate and the ΔD 95% , which cannot be found at the group level. The sensitivity and specificity analysis showed that there is not one combination of portal dosimetry method, gamma criteria and gamma fail rate threshold that can detect all simulated anatomical changes. This work shows that it will be more beneficial to relate portal dosimetry and DVH analysis on the patient level, rather than trying to quantify a relationship for a group of patients. With regards to optimizing sensitivity and specificity, different combinations of portal dosimetry method, gamma criteria and gamma fail rate should be used to optimally detect certain types of anatomical changes.

Modified neural networks for rapid recovery of tokamak plasma parameters for real time control

NASA Astrophysics Data System (ADS)

Sengupta, A.; Ranjan, P.

2002-07-01

Two modified neural network techniques are used for the identification of the equilibrium plasma parameters of the Superconducting Steady State Tokamak I from external magnetic measurements. This is expected to ultimately assist in a real time plasma control. As different from the conventional network structure where a single network with the optimum number of processing elements calculates the outputs, a multinetwork system connected in parallel does the calculations here in one of the methods. This network is called the double neural network. The accuracy of the recovered parameters is clearly more than the conventional network. The other type of neural network used here is based on the statistical function parametrization combined with a neural network. The principal component transformation removes linear dependences from the measurements and a dimensional reduction process reduces the dimensionality of the input space. This reduced and transformed input set, rather than the entire set, is fed into the neural network input. This is known as the principal component transformation-based neural network. The accuracy of the recovered parameters in the latter type of modified network is found to be a further improvement over the accuracy of the double neural network. This result differs from that obtained in an earlier work where the double neural network showed better performance. The conventional network and the function parametrization methods have also been used for comparison. The conventional network has been used for an optimization of the set of magnetic diagnostics. The effective set of sensors, as assessed by this network, are compared with the principal component based network. Fault tolerance of the neural networks has been tested. The double neural network showed the maximum resistance to faults in the diagnostics, while the principal component based network performed poorly. Finally the processing times of the methods have been compared. The double network and the principal component network involve the minimum computation time, although the conventional network also performs well enough to be used in real time.

Adsorption properties of Silochrom chemically modified with nickel acetylacetonate

NASA Astrophysics Data System (ADS)

Pakhnutova, Evgeniya; Slizhov, Yuriy

2017-11-01

One of the areas of development of gas chromatography is the creation of new chromatographic materials that have improved sorption and analytical characteristics. In this work, for the first time, a new sorbent based on Silochrom C-120 modified with nickel acetylacetonate was studied using a complex of physico-chemical methods. It has been established that due to chemical modification of silica gel surface with nickel acetylacetonate the surface area of the specific surface decreases from 112 to 98 m2/g and surface acidity diminishes by 1.2 pH units. Using the thermogravimetric analysis it has been revealed that the obtained sorbent can be used in gas chromatography up to 290°C. Gas chromatography method was used to investigate the adsorption properties of the modified materials. According to the retention data of adsorbates: n-alkanes (C6-C9), benzene, ethanol, nitropropane and butanone-2 the differential molar adsorption energy q¯dif, 1, Henry adsorption constants K1,C, the differential molar entropy ΔS¯S1 and Δ q¯dif, 1 (special) of adsorbates in dispersion and specific interactions were calculated. The influence of the modifying additive on the changings in the thermodynamic retention characteristics of all sorbates because of the manifestation of specific sorbate-sorbent interactions has been shown. The highest values of the thermodynamic parameters were indicative for sorbates forming hydrogen bonds and capable of donor-acceptor interaction.

SENS-5D trajectory and wind-sensitivity calculations for unguided rockets

NASA Technical Reports Server (NTRS)

Singh, R. P.; Huang, L. C. P.; Cook, R. A.

1975-01-01

A computational procedure is described which numerically integrates the equations of motion of an unguided rocket. Three translational and two angular (roll discarded) degrees of freedom are integrated through the final burnout; and then, through impact, only three translational motions are considered. Input to the routine is: initial time, altitude and velocity, vehicle characteristics, and other defined options. Input format has a wide range of flexibility for special calculations. Output is geared mainly to the wind-weighting procedure, and includes summary of trajectory at burnout, apogee and impact, summary of spent-stage trajectories, detailed position and vehicle data, unit-wind effects for head, tail and cross winds, coriolis deflections, range derivative, and the sensitivity curves (the so called F(Z) and DF(Z) curves). The numerical integration procedure is a fourth-order, modified Adams-Bashforth Predictor-Corrector method. This method is supplemented by a fourth-order Runge-Kutta method to start the integration at t=0 and whenever error criteria demand a change in step size.

Modelling dynamics of atmosphere ventilation and industrial city’s air pollution analysis: New approach

NASA Astrophysics Data System (ADS)

Glushkov, A. V.; Khetselius, O. Yu; Agayar, E. V.; Buyadzhi, V. V.; Romanova, A. V.; Mansarliysky, V. F.

2017-10-01

We present a new effective approach to analysis and modelling the natural air ventilation in an atmosphere of the industrial city, which is based on the Arakawa-Schubert and Glushkov models, modified to calculate the current involvement of the ensemble of clouds, and advanced mathematical methods of modelling an unsteady turbulence in the urban area. For the first time the methods of a plane complex field and spectral expansion algorithms are applied to calculate the air circulation for the cloud layer arrays, penetrating into the territory of the industrial city. We have also taken into account for the mechanisms of transformation of the cloud system advection over the territory of the urban area. The results of test computing the air ventilation characteristics are presented for the Odessa city. All above cited methods and models together with the standard monitoring and management systems can be considered as a basis for comprehensive “Green City” construction technology.

The effect of annulation of benzene rings on the photophysics and electronic structure of tetraazachlorin molecules

NASA Astrophysics Data System (ADS)

Pershukevich, P. P.; Volkovich, D. I.; Gladkov, L. L.; Dudkin, S. V.; Kuzmitsky, V. A.; Makarova, E. A.; Solovyev, K. N.

2017-10-01

The photophysics and electronic structure of tribenzotetraazachlorins (H2, Zn, and Mg), which are novel analogues of phtalocyanines, have been studied experimentally and theoretically. At 293 K, the electronic absorption, fluorescence, and fluorescence excitation spectra are recorded and the fluorescence quantum yield and lifetime, as well as the quantum yield of singlet oxygen generation, are measured; at 77 K, the fluorescence, fluorescence excitation, and fluorescence polarization spectra are recorded and the fluorescence lifetime values are measured. The dependences of the absorption spectra and photophysical parameters on the structure variation are analyzed in detail. Quantum-chemical calculations of the electronic structure and absorption spectra of tribenzotetraazachlorins (H2, Mg) are performed using the INDO/Sm method (modified INDO/S method) based on molecular-geometry optimization by the DFT PBE/TZVP method. The results of quantum-chemical calculations of the electronic absorption spectra are in very good agreement with the experimental data for the transitions to two lower electronic states.

Continuum Absorption Coefficient of Atoms and Ions

NASA Technical Reports Server (NTRS)

Armaly, B. F.

1979-01-01

The rate of heat transfer to the heat shield of a Jupiter probe has been estimated to be one order of magnitude higher than any previously experienced in an outer space exploration program. More than one-third of this heat load is due to an emission of continuum radiation from atoms and ions. The existing computer code for calculating the continuum contribution to the total load utilizes a modified version of Biberman's approximate method. The continuum radiation absorption cross sections of a C - H - O - N ablation system were examined in detail. The present computer code was evaluated and updated by being compared with available exact and approximate calculations and correlations of experimental data. A detailed calculation procedure, which can be applied to other atomic species, is presented. The approximate correlations can be made to agree with the available exact and experimental data.

Optical comparison of multizone and single-zone photorefractive keratectomy

NASA Astrophysics Data System (ADS)

Gonzalez-Cirre, Xochitl; Manns, Fabrice; Rol, Pascal O.; Parel, Jean-Marie A.

1997-05-01

The purpose is to calculate and compare the point-spread function and the central ablation depth (CAD) of a paraxial eye model after photo-refractive keratectomy (PRK), with single and multizone treatments. A modified Le Grand-El Hage paraxial eye model, with a pupil diameter ranging from 2 to 8 mm was used. Ray-tracing was performed for initial myopia ranging from 1 to 10D; after single zone PRK; after double zone PRK; and after tripe zone PRK. The ray-tracing of a parallel incident beam was calculated by using the paraxial matrix method. At equal CAD, the optical image quality is better after single zone treatments. Multizone treatments do not seem to be advantageous optically.

Multiphase aluminum equations of state via density functional theory

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

Sjostrom, Travis; Crockett, Scott; Rudin, Sven

2016-10-03

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide amore » slightly modified equation of state for the aluminum 6061 alloy.« less

Characterization of the dynamic behaviour of flax fibre reinforced composites using vibration measurements

NASA Astrophysics Data System (ADS)

El-Hafidi, Ali; Birame Gning, Papa; Piezel, Benoit; Fontaine, Stéphane

2017-10-01

Experimental and numerical methods to identify the linear viscoelastic properties of flax fibre reinforced epoxy (FFRE) composite are presented in this study. The method relies on the evolution of storage modulus and loss factor as observed through the frequency response. Free-free symmetrically guided beams were excited on the dynamic range of 10 Hz to 4 kHz with a swept sine excitation focused around their first modes. A fractional derivative Zener model has been identified to predict the complex moduli. A modified ply constitutive law has been then implemented in a classical laminates theory calculation (CLT) routine.

Numerical modelling of soot formation and oxidation in laminar coflow non-smoking and smoking ethylene diffusion flames

NASA Astrophysics Data System (ADS)

Liu, Fengshan; Guo, Hongsheng; Smallwood, Gregory J.; Gülder, Ömer L.

2003-06-01

A numerical study of soot formation and oxidation in axisymmetric laminar coflow non-smoking and smoking ethylene diffusion flames was conducted using detailed gas-phase chemistry and complex thermal and transport properties. A modified two-equation soot model was employed to describe soot nucleation, growth and oxidation. Interaction between the gas-phase chemistry and soot chemistry was taken into account. Radiation heat transfer by both soot and radiating gases was calculated using the discrete-ordinates method coupled with a statistical narrow-band correlated-k based band model, and was used to evaluate the simple optically thin approximation. The governing equations in fully elliptic form were solved. The current models in the literature describing soot oxidation by O2 and OH have to be modified in order to predict the smoking flame. The modified soot oxidation model has only moderate effects on the calculation of the non-smoking flame, but dramatically affects the soot oxidation near the flame tip in the smoking flame. Numerical results of temperature, soot volume fraction and primary soot particle size and number density were compared with experimental data in the literature. Relatively good agreement was found between the prediction and the experimental data. The optically thin approximation radiation model significantly underpredicts temperatures in the upper portion of both flames, seriously affecting the soot prediction.

Reconstruction of cosmological matter perturbations in modified gravity

NASA Astrophysics Data System (ADS)

Gonzalez, J. E.

2017-12-01

The analysis of perturbative quantities is a powerful tool to distinguish between different dark energy models and gravity theories degenerated at the background level. In this work, we generalize the integral solution of the matter density contrast for general relativity gravity [V. Sahni and A. Starobinsky, Int. J. Mod. Phys. D 15, 2105 (2006)., 10.1142/S0218271806009704, U. Alam, V. Sahni, and A. A. Starobinsky, Astrophys. J. 704, 1086 (2009)., 10.1088/0004-637X/704/2/1086] to a wide class of modified gravity (MG) theories. To calculate this solution, it is necessary to have prior knowledge of the Hubble rate, the density parameter at the present epoch (Ωm 0), and the functional form of the effective Newton's constant that characterizes the gravity theory. We estimate in a model-independent way the Hubble expansion rate by applying a nonparametric reconstruction method to model-independent cosmic chronometer data and high-z quasar data. In order to compare our generalized solution of the matter density contrast, using the nonparametric reconstruction of H (z ) from observational data, with a purely theoretical one, we choose a parametrization of the screened modified gravity and the Ωm 0 from WMAP-9 Collaborations. Finally, we calculate the growth index for the analyzed cases, finding very good agreement between theoretical values and the obtained ones using the approach presented in this work.

Higher-order gravitational lensing reconstruction using Feynman diagrams

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

Jenkins, Elizabeth E.; Manohar, Aneesh V.; Yadav, Amit P.S.

2014-09-01

We develop a method for calculating the correlation structure of the Cosmic Microwave Background (CMB) using Feynman diagrams, when the CMB has been modified by gravitational lensing, Faraday rotation, patchy reionization, or other distorting effects. This method is used to calculate the bias of the Hu-Okamoto quadratic estimator in reconstructing the lensing power spectrum up to  O (φ{sup 4}) in the lensing potential φ. We consider both the diagonal noise TT TT, EB EB, etc. and, for the first time, the off-diagonal noise TT TE, TB EB, etc. The previously noted large  O (φ{sup 4}) term in the second order noise ismore » identified to come from a particular class of diagrams. It can be significantly reduced by a reorganization of the φ expansion. These improved estimators have almost no bias for the off-diagonal case involving only one B component of the CMB, such as EE EB.« less

Positron production in heavy-ion collisions. II. Application of the formalism to the case of the U+U collision

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

Tomoda, T.

1982-07-01

The method developed in the preceding paper is applied to the calculation of the spectra of positrons produced in the U + U collision. Matrix elements of the radial derivative operator between adiabatic basis states are calculated in the monopole approximation, with the finite nuclear size taken into account. These matrix elements are then modified for the supercritical case with the use of the analytical method presented in paper I of this series. The coupled differential equations for the occupation amplitudes of the basis states are solved and the positron spectra are obtained for the U + U collision. Itmore » is shown that the decomposition of the production probability into a spontaneous and an induced part depends on the definition of the resonance state and cannot be given unambiguously. The results are compared with those obtained by Reinhardt et al.« less

Analysis of the influence of advanced materials for aerospace products R&D and manufacturing cost

NASA Astrophysics Data System (ADS)

Shen, A. W.; Guo, J. L.; Wang, Z. J.

2015-12-01

In this paper, we pointed out the deficiency of traditional cost estimation model about aerospace products Research & Development (R&D) and manufacturing based on analyzing the widely use of advanced materials in aviation products. Then we put up with the estimating formulas of cost factor, which representing the influences of advanced materials on the labor cost rate and manufacturing materials cost rate. The values ranges of the common advanced materials such as composite materials, titanium alloy are present in the labor and materials two aspects. Finally, we estimate the R&D and manufacturing cost of F/A-18, F/A- 22, B-1B and B-2 aircraft based on the common DAPCA IV model and the modified model proposed by this paper. The calculation results show that the calculation precision improved greatly by the proposed method which considering advanced materials. So we can know the proposed method is scientific and reasonable.

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

On the use of the generalized SPRT method in the equivalent hard sphere approximation for nuclear data evaluation

NASA Astrophysics Data System (ADS)

Noguere, Gilles; Archier, Pascal; Bouland, Olivier; Capote, Roberto; Jean, Cyrille De Saint; Kopecky, Stefan; Schillebeeckx, Peter; Sirakov, Ivan; Tamagno, Pierre

2017-09-01

A consistent description of the neutron cross sections from thermal energy up to the MeV region is challenging. One of the first steps consists in optimizing the optical model parameters using average resonance parameters, such as the neutron strength functions. They can be derived from a statistical analysis of the resolved resonance parameters, or calculated with the generalized form of the SPRT method by using scattering matrix elements provided by optical model calculations. One of the difficulties is to establish the contributions of the direct and compound nucleus reactions. This problem was solved by using a slightly modified average R-Matrix formula with an equivalent hard sphere radius deduced from the phase shift originating from the potential. The performances of the proposed formalism are illustrated with results obtained for the 238U+n nuclear systems.

Calculation of susceptibility through multiple orientation sampling (COSMOS): a method for conditioning the inverse problem from measured magnetic field map to susceptibility source image in MRI.

PubMed

Liu, Tian; Spincemaille, Pascal; de Rochefort, Ludovic; Kressler, Bryan; Wang, Yi

2009-01-01

Magnetic susceptibility differs among tissues based on their contents of iron, calcium, contrast agent, and other molecular compositions. Susceptibility modifies the magnetic field detected in the MR signal phase. The determination of an arbitrary susceptibility distribution from the induced field shifts is a challenging, ill-posed inverse problem. A method called "calculation of susceptibility through multiple orientation sampling" (COSMOS) is proposed to stabilize this inverse problem. The field created by the susceptibility distribution is sampled at multiple orientations with respect to the polarization field, B(0), and the susceptibility map is reconstructed by weighted linear least squares to account for field noise and the signal void region. Numerical simulations and phantom and in vitro imaging validations demonstrated that COSMOS is a stable and precise approach to quantify a susceptibility distribution using MRI.

Decomposition pathways of C2 oxygenates on Rh-modified tungsten carbide surfaces

DOE PAGES

Kelly, Thomas G.; Ren, Hui; Chen, Jingguang G.

2015-03-27

Ethanol decomposition on tungsten monocarbide (WC) and Rh-modified WC was investigated using ultrahigh vacuum (UHV) surface science experiments and density functional theory (DFT) calculations. DFT calculations indicated that the binding energies of ethanol and its decomposition intermediates on WC(0001) were modified by Rh, with Rh/WC(0001) showing similar values to those on Rh(111). Through temperature-programmed desorption (TPD) experiments on polycrystalline WC and Rh-modified WC, it was shown that the selectivity for ethanol decomposition was different on these surfaces. On WC, the C-O bond of ethanol was preferentially broken to produce ethylene; on Rh-modified WC, the C-C bond was broken to producemore » carbon monoxide and methane. In addition, high-resolution electron energy loss spectroscopy (HREELS) was used to determine likely surface intermediates. On Rh-modified WC, ethanol first formed ethoxy through O-H scission, then reacted through an aldehyde intermediate to form the C1 products.« less

Modified conjugate gradient method for diagonalizing large matrices.

PubMed

Jie, Quanlin; Liu, Dunhuan

2003-11-01

We present an iterative method to diagonalize large matrices. The basic idea is the same as the conjugate gradient (CG) method, i.e, minimizing the Rayleigh quotient via its gradient and avoiding reintroducing errors to the directions of previous gradients. Each iteration step is to find lowest eigenvector of the matrix in a subspace spanned by the current trial vector and the corresponding gradient of the Rayleigh quotient, as well as some previous trial vectors. The gradient, together with the previous trial vectors, play a similar role as the conjugate gradient of the original CG algorithm. Our numeric tests indicate that this method converges significantly faster than the original CG method. And the computational cost of one iteration step is about the same as the original CG method. It is suitable for first principle calculations.

Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system

NASA Astrophysics Data System (ADS)

Harvey, J.-P.; Gheribi, A. E.; Chartrand, P.

2012-12-01

In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive energies of the studied condensed phases of the Al-Zr system (the liquid phase, the fcc solid solution, and various orthorhombic stoichiometric compounds) are calculated using the modified embedded atom model (MEAM) in the second-nearest-neighbor formalism (2NN). The Al-Zr MEAM-2NN potential is parameterized in this work using ab initio and experimental data found in the literature for the AlZr3-L12 structure, while its predictive ability is confirmed for several other solid structures and for the liquid phase. The thermodynamic integration (TI) method is implemented in a general MC algorithm in order to evaluate the absolute Gibbs energy of the liquid and the fcc solutions. The entropy of mixing calculated from the TI method, combined to the enthalpy of mixing and the heat capacity data generated from MD/MC simulations performed in the isobaric-isothermal/canonical (NPT/NVT) ensembles are used to parameterize the Gibbs energy function of all the condensed phases in the Al-rich side of the Al-Zr system in a CALculation of PHAse Diagrams (CALPHAD) approach. The modified quasichemical model in the pair approximation (MQMPA) and the cluster variation method (CVM) in the tetrahedron approximation are used to define the Gibbs energy of the liquid and the fcc solid solution respectively for their entire range of composition. Thermodynamic and structural data generated from our MD/MC simulations are used as input data to parameterize these thermodynamic models. A detailed analysis of the validity and transferability of the Al-Zr MEAM-2NN potential is presented throughout our work by comparing the predicted properties obtained from this formalism with available ab initio and experimental data for both liquid and solid phases.

Microstructure based model for sound absorption predictions of perforated closed-cell metallic foams.

PubMed

Chevillotte, Fabien; Perrot, Camille; Panneton, Raymond

2010-10-01

Closed-cell metallic foams are known for their rigidity, lightness, thermal conductivity as well as their low production cost compared to open-cell metallic foams. However, they are also poor sound absorbers. Similarly to a rigid solid, a method to enhance their sound absorption is to perforate them. This method has shown good preliminary results but has not yet been analyzed from a microstructure point of view. The objective of this work is to better understand how perforations interact with closed-cell foam microstructure and how it modifies the sound absorption of the foam. A simple two-dimensional microstructural model of the perforated closed-cell metallic foam is presented and numerically solved. A rough three-dimensional conversion of the two-dimensional results is proposed. The results obtained with the calculation method show that the perforated closed-cell foam behaves similarly to a perforated solid; however, its sound absorption is modulated by the foam microstructure, and most particularly by the diameters of both perforation and pore. A comparison with measurements demonstrates that the proposed calculation method yields realistic trends. Some design guides are also proposed.

Computing Earthquake Probabilities on Global Scales

NASA Astrophysics Data System (ADS)

Holliday, James R.; Graves, William R.; Rundle, John B.; Turcotte, Donald L.

2016-03-01

Large devastating events in systems such as earthquakes, typhoons, market crashes, electricity grid blackouts, floods, droughts, wars and conflicts, and landslides can be unexpected and devastating. Events in many of these systems display frequency-size statistics that are power laws. Previously, we presented a new method for calculating probabilities for large events in systems such as these. This method counts the number of small events since the last large event and then converts this count into a probability by using a Weibull probability law. We applied this method to the calculation of large earthquake probabilities in California-Nevada, USA. In that study, we considered a fixed geographic region and assumed that all earthquakes within that region, large magnitudes as well as small, were perfectly correlated. In the present article, we extend this model to systems in which the events have a finite correlation length. We modify our previous results by employing the correlation function for near mean field systems having long-range interactions, an example of which is earthquakes and elastic interactions. We then construct an application of the method and show examples of computed earthquake probabilities.

Comparison of age estimation between 15-25 years using a modified form of Demirjian’s ten stage method and two teeth regression formula

NASA Astrophysics Data System (ADS)

Amiroh; Priaminiarti, M.; Syahraini, S. I.

2017-08-01

Age estimation of individuals, both dead and living, is important for victim identification and legal certainty. The Demirjian method uses the third molar for age estimation of individuals above 15 years old. The aim is to compare age estimation between 15-25 years using two Demirjian methods. Development stage of third molars in panoramic radiographs of 50 male and female samples were assessed by two observers using Demirjian’s ten stages and two teeth regression formula. Reliability was calculated using Cohen’s kappa coefficient and the significance of the observations was obtained from Wilcoxon tests. Deviations of age estimation were calculated using various methods. The deviation of age estimation with the two teeth regression formula was ±1.090 years; with ten stages, it was ±1.191 years. The deviation of age estimation using the two teeth regression formula was less than with the ten stages method. The age estimations using the two teeth regression formula or the ten stages method are significantly different until the age of 25, but they can be applied up to the age of 22.

Parametric analysis of diffuser requirements for high expansion ratio space engine

NASA Technical Reports Server (NTRS)

Wojciechowski, C. J.; Anderson, P. G.

1981-01-01

A supersonic diffuser ejector design computer program was developed. Using empirically modified one dimensional flow methods the diffuser ejector geometry is specified by the code. The design code results for calculations up to the end of the diffuser second throat were verified. Diffuser requirements for sea level testing of high expansion ratio space engines were defined. The feasibility of an ejector system using two commonly available turbojet engines feeding two variable area ratio ejectors was demonstrated.

Visualization of groundwater withdrawals

USGS Publications Warehouse

Winston, Richard B.; Goode, Daniel J.

2017-12-21

Generating an informative display of groundwater withdrawals can sometimes be difficult because the symbols for closely spaced wells can overlap. An alternative method for displaying groundwater withdrawals is to generate a “footprint” of the withdrawals. WellFootprint version 1.0 implements the Footprint algorithm with two optional variations that can speed up the footprint calculation. ModelMuse has been modified in order to generate the input for WellFootprint and to read and graphically display the output from WellFootprint.

Formation and Migration Energies of Interstitials in Silicon Under Strain Conditions

NASA Technical Reports Server (NTRS)

Halicioglu, Timur; Barnett, David M.

1999-01-01

Simulation calculations are conducted for Si substrates to analyze formation and diffusion energies of interstitials under strain condition using statics methods .based on a Stillinger-Weber type potential function. Defects in the vicinity of the surface region and in the bulk are examined, and the role played by compressive and tensile strains on the energetics of interstitials is investigated. Results indicate that strain alters defect energetics which, in turn, modifies their diffusion characteristics.

The use of the modified Cholesky decomposition in divergence and classification calculations

NASA Technical Reports Server (NTRS)

Vanroony, D. L.; Lynn, M. S.; Snyder, C. H.

1973-01-01

The use of the Cholesky decomposition technique is analyzed as applied to the feature selection and classification algorithms used in the analysis of remote sensing data (e.g. as in LARSYS). This technique is approximately 30% faster in classification and a factor of 2-3 faster in divergence, as compared with LARSYS. Also numerical stability and accuracy are slightly improved. Other methods necessary to deal with numerical stablity problems are briefly discussed.

Analyzing the properties of acceptor mode in two-dimensional plasma photonic crystals based on a modified finite-difference frequency-domain method

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

Zhang, Hai-Feng, E-mail: hanlor@163.com; Nanjing Artillery Academy, Nanjing 211132; Ding, Guo-Wen

2015-05-15

In this paper, the properties of acceptor mode in two-dimensional plasma photonic crystals (2D PPCs) composed of the homogeneous and isotropic dielectric cylinders inserted into nonmagnetized plasma background with square lattices under transverse-magnetic wave are theoretically investigated by a modified finite-difference frequency-domain (FDFD) method with supercell technique, whose symmetry of every supercell is broken by removing a central rod. A new FDFD method is developed to calculate the band structures of such PPCs. The novel FDFD method adopts a general function to describe the distribution of dielectric in the present PPCs, which can easily transform the complicated nonlinear eigenvalue equationmore » to the simple linear equation. The details of convergence and effectiveness of proposed FDFD method are analyzed using a numerical example. The simulated results demonstrate that the enough accuracy of the proposed FDFD method can be observed compared to the plane wave expansion method, and the good convergence can also be obtained if the number of meshed grids is large enough. As a comparison, two different configurations of photonic crystals (PCs) but with similar defect are theoretically investigated. Compared to the conventional dielectric-air PCs, not only the acceptor mode has a higher frequency but also an additional photonic bandgap (PBG) can be found in the low frequency region. The calculated results also show that PBGs of proposed PPCs can be enlarged as the point defect is introduced. The influences of the parameters for present PPCs on the properties of acceptor mode are also discussed in detail. Numerical simulations reveal that the acceptor mode in the present PPCs can be easily tuned by changing those parameters. Those results can hold promise for designing the tunable applications in the signal process or time delay devices based on the present PPCs.« less

MMOC- MODIFIED METHOD OF CHARACTERISTICS SONIC BOOM EXTRAPOLATION

NASA Technical Reports Server (NTRS)

Darden, C. M.

1994-01-01

The Modified Method of Characteristics Sonic Boom Extrapolation program (MMOC) is a sonic boom propagation method which includes shock coalescence and incorporates the effects of asymmetry due to volume and lift. MMOC numerically integrates nonlinear equations from data at a finite distance from an airplane configuration at flight altitude to yield the sonic boom pressure signature at ground level. MMOC accounts for variations in entropy, enthalpy, and gravity for nonlinear effects near the aircraft, allowing extrapolation to begin nearer the body than in previous methods. This feature permits wind tunnel sonic boom models of up to three feet in length, enabling more detailed, realistic models than the previous six-inch sizes. It has been shown that elongated airplanes flying at high altitude and high Mach numbers can produce an acceptably low sonic boom. Shock coalescence in MMOC includes three-dimensional effects. The method is based on an axisymmetric solution with asymmetric effects determined by circumferential derivatives of the standard shock equations. Bow shocks and embedded shocks can be included in the near-field. The method of characteristics approach in MMOC allows large computational steps in the radial direction without loss of accuracy. MMOC is a propagation method rather than a predictive program. Thus input data (the flow field on a cylindrical surface at approximately one body length from the axis) must be supplied from calculations or experimental results. The MMOC package contains a uniform atmosphere pressure field program and interpolation routines for computing the required flow field data. Other user supplied input to MMOC includes Mach number, flow angles, and temperature. MMOC output tabulates locations of bow shocks and embedded shocks. When the calculations reach ground level, the overpressure and distance are printed, allowing the user to plot the pressure signature. MMOC is written in FORTRAN IV for batch execution and has been implemented on a CDC 170 series computer operating under NOS with a central memory requirement of approximately 223K of 60 bit words. This program was developed in 1983.

Atomistic properties of γ uranium.

PubMed

Beeler, Benjamin; Deo, Chaitanya; Baskes, Michael; Okuniewski, Maria

2012-02-22

The properties of the body-centered cubic γ phase of uranium (U) are calculated using atomistic simulations. First, a modified embedded-atom method interatomic potential is developed for the high temperature body-centered cubic (γ) phase of U. This phase is stable only at high temperatures and is thus relatively inaccessible to first principles calculations and room temperature experiments. Using this potential, equilibrium volume and elastic constants are calculated at 0 K and found to be in close agreement with previous first principles calculations. Further, the melting point, heat capacity, enthalpy of fusion, thermal expansion and volume change upon melting are calculated and found to be in reasonable agreement with experiment. The low temperature mechanical instability of γ U is correctly predicted and investigated as a function of pressure. The mechanical instability is suppressed at pressures greater than 17.2 GPa. The vacancy formation energy is analyzed as a function of pressure and shows a linear trend, allowing for the calculation of the extrapolated zero pressure vacancy formation energy. Finally, the self-defect formation energy is analyzed as a function of temperature. This is the first atomistic calculation of γ U properties above 0 K with interatomic potentials.

Atomistic properties of γ uranium

NASA Astrophysics Data System (ADS)

Beeler, Benjamin; Deo, Chaitanya; Baskes, Michael; Okuniewski, Maria

2012-02-01

The properties of the body-centered cubic γ phase of uranium (U) are calculated using atomistic simulations. First, a modified embedded-atom method interatomic potential is developed for the high temperature body-centered cubic (γ) phase of U. This phase is stable only at high temperatures and is thus relatively inaccessible to first principles calculations and room temperature experiments. Using this potential, equilibrium volume and elastic constants are calculated at 0 K and found to be in close agreement with previous first principles calculations. Further, the melting point, heat capacity, enthalpy of fusion, thermal expansion and volume change upon melting are calculated and found to be in reasonable agreement with experiment. The low temperature mechanical instability of γ U is correctly predicted and investigated as a function of pressure. The mechanical instability is suppressed at pressures greater than 17.2 GPa. The vacancy formation energy is analyzed as a function of pressure and shows a linear trend, allowing for the calculation of the extrapolated zero pressure vacancy formation energy. Finally, the self-defect formation energy is analyzed as a function of temperature. This is the first atomistic calculation of γ U properties above 0 K with interatomic potentials.

Application of a spectrum standardization method for carbon analysis in coal using laser-induced breakdown spectroscopy (LIBS).

PubMed

Li, Xiongwei; Wang, Zhe; Fu, Yangting; Li, Zheng; Liu, Jianmin; Ni, Weidou

2014-01-01

Measurement of coal carbon content using laser-induced breakdown spectroscopy (LIBS) is limited by its low precision and accuracy. A modified spectrum standardization method was proposed to achieve both reproducible and accurate results for the quantitative analysis of carbon content in coal using LIBS. The proposed method used the molecular emissions of diatomic carbon (C2) and cyanide (CN) to compensate for the diminution of atomic carbon emissions in high volatile content coal samples caused by matrix effect. The compensated carbon line intensities were further converted into an assumed standard state with standard plasma temperature, electron number density, and total number density of carbon, under which the carbon line intensity is proportional to its concentration in the coal samples. To obtain better compensation for fluctuations of total carbon number density, the segmental spectral area was used and an iterative algorithm was applied that is different from our previous spectrum standardization calculations. The modified spectrum standardization model was applied to the measurement of carbon content in 24 bituminous coal samples. The results demonstrate that the proposed method has superior performance over the generally applied normalization methods. The average relative standard deviation was 3.21%, the coefficient of determination was 0.90, the root mean square error of prediction was 2.24%, and the average maximum relative error for the modified model was 12.18%, showing an overall improvement over the corresponding values for the normalization with segmental spectrum area, 6.00%, 0.75, 3.77%, and 15.40%, respectively.

R Peak Detection Method Using Wavelet Transform and Modified Shannon Energy Envelope

PubMed Central

2017-01-01

Rapid automatic detection of the fiducial points—namely, the P wave, QRS complex, and T wave—is necessary for early detection of cardiovascular diseases (CVDs). In this paper, we present an R peak detection method using the wavelet transform (WT) and a modified Shannon energy envelope (SEE) for rapid ECG analysis. The proposed WTSEE algorithm performs a wavelet transform to reduce the size and noise of ECG signals and creates SEE after first-order differentiation and amplitude normalization. Subsequently, the peak energy envelope (PEE) is extracted from the SEE. Then, R peaks are estimated from the PEE, and the estimated peaks are adjusted from the input ECG. Finally, the algorithm generates the final R features by validating R-R intervals and updating the extracted R peaks. The proposed R peak detection method was validated using 48 first-channel ECG records of the MIT-BIH arrhythmia database with a sensitivity of 99.93%, positive predictability of 99.91%, detection error rate of 0.16%, and accuracy of 99.84%. Considering the high detection accuracy and fast processing speed due to the wavelet transform applied before calculating SEE, the proposed method is highly effective for real-time applications in early detection of CVDs. PMID:29065613

R Peak Detection Method Using Wavelet Transform and Modified Shannon Energy Envelope.

PubMed

Park, Jeong-Seon; Lee, Sang-Woong; Park, Unsang

2017-01-01

Rapid automatic detection of the fiducial points-namely, the P wave, QRS complex, and T wave-is necessary for early detection of cardiovascular diseases (CVDs). In this paper, we present an R peak detection method using the wavelet transform (WT) and a modified Shannon energy envelope (SEE) for rapid ECG analysis. The proposed WTSEE algorithm performs a wavelet transform to reduce the size and noise of ECG signals and creates SEE after first-order differentiation and amplitude normalization. Subsequently, the peak energy envelope (PEE) is extracted from the SEE. Then, R peaks are estimated from the PEE, and the estimated peaks are adjusted from the input ECG. Finally, the algorithm generates the final R features by validating R-R intervals and updating the extracted R peaks. The proposed R peak detection method was validated using 48 first-channel ECG records of the MIT-BIH arrhythmia database with a sensitivity of 99.93%, positive predictability of 99.91%, detection error rate of 0.16%, and accuracy of 99.84%. Considering the high detection accuracy and fast processing speed due to the wavelet transform applied before calculating SEE, the proposed method is highly effective for real-time applications in early detection of CVDs.

Modified magnetic nanoparticles in an electrochemical method for the ochratoxin A determination in Vitis vinifera red grapes tissues.

PubMed

Fernández-Baldo, Martín A; Bertolino, Franco A; Messina, Germán A; Sanz, Maria I; Raba, Julio

2010-12-15

This work described the development and characterization of an electrochemical method using square wave voltammetry (SWV) combined with the use of modified magnetic nanoparticles (MNPs), which had shown a rapid and sensitive determination of ochratoxin A (OTA) in wine grapes (Cabernet Sauvignon, Malbec and Syrah) post-harvest tissues. The wine grapes were inoculated with Aspergillus ochraceus to obtain OTA in artificially infected samples. The OTA was directly determined using square-wave voltammetry. The current obtained is directly proportional to the concentration of OTA present in the samples. This method has been used for OTA determination in wine grapes and it was validated against a commercial ELISA test kit. The limits of detection calculated for electrochemical detection and the ELISA were 0.02 and 1.9 μg kg(-1), respectively and the coefficients of variation for accuracy and precision dates were below 5.5%. This method promises to be suitable for the detection and quantification of OTA in apparently healthy fruits post-harvest for assuring safety and quality of food as well as consumer's health. Copyright © 2010 Elsevier B.V. All rights reserved.

Another dimension to metamorphic phase equilibria: the power of interactive movies for understanding complex phase diagram sections

NASA Astrophysics Data System (ADS)

Moulas, E.; Caddick, M. J.; Tisato, N.; Burg, J.-P.

2012-04-01

The investigation of metamorphic phase equilibria, using software packages that perform thermodynamic calculations, involves a series of important assumptions whose validity can often be questioned but are difficult to test. For example, potential influences of deformation on phase relations, and modification of effective reactant composition (X) at successive stages of equilibrium may both introduce significant uncertainty into phase diagram calculations. This is generally difficult to model with currently available techniques, and is typically not well quantified. We present here a method to investigate such phenomena along pre-defined Pressure-Temperature (P-T) paths, calculating local equilibrium via Gibbs energy minimization. An automated strategy to investigate complex changes in the effective equilibration composition has been developed. This demonstrates the consequences of specified X modification and, more importantly, permits automated calculation of X changes that are likely along the requested path if considering several specified processes. Here we describe calculations considering two such processes and show an additional example of a metamorphic texture that is difficult to model with current techniques. Firstly, we explore the assumption that although water saturation and bulk-rock equilibrium are generally considered to be valid assumptions in the calculation of phase equilibria, the saturation of thermodynamic components ignores mechanical effects that the fluid/melt phase can impose on the rock, which in turn can modify the effective equilibrium composition. Secondly, we examine how mass fractionation caused by porphyroblast growth at low temperatures or progressive melt extraction at high temperatures successively modifies X out of the plane of the initial diagram, complicating the process of determining best-fit P-T paths for natural samples. In particular, retrograde processes are poorly modeled without careful consideration of prograde fractionation processes. Finally we show how, although the effective composition of symplectite growth is not easy to determine and quantify, it is possible to successfully model by constructing a series of phase equilibria calculations.

The study on the control strategy of micro grid considering the economy of energy storage operation

NASA Astrophysics Data System (ADS)

Ma, Zhiwei; Liu, Yiqun; Wang, Xin; Li, Bei; Zeng, Ming

2017-08-01

To optimize the running of micro grid to guarantee the supply and demand balance of electricity, and to promote the utilization of renewable energy. The control strategy of micro grid energy storage system is studied. Firstly, the mixed integer linear programming model is established based on the receding horizon control. Secondly, the modified cuckoo search algorithm is proposed to calculate the model. Finally, a case study is carried out to study the signal characteristic of micro grid and batteries under the optimal control strategy, and the convergence of the modified cuckoo search algorithm is compared with others to verify the validity of the proposed model and method. The results show that, different micro grid running targets can affect the control strategy of energy storage system, which further affect the signal characteristics of the micro grid. Meanwhile, the convergent speed, computing time and the economy of the modified cuckoo search algorithm are improved compared with the traditional cuckoo search algorithm and differential evolution algorithm.

Microleakage under orthodontic bands cemented with nano-hydroxyapatite-modified glass ionomer.

PubMed

Enan, Enas T; Hammad, Shaza M

2013-11-01

To estimate the in vivo effect of nano-hydroxyapatite (HA) modification of banding glass-ionomer cement on microleakage under orthodontic bands. Eighty noncarious premolars scheduled for extraction in 20 orthodontic patients were randomly divided into four groups. Grouping was based on the ratio of nano-HA (0%, 5%, 10%, 15% by weight) added to the luting glass-ionomer cement (GIC) Ketac-Cem, which was used for cementation of prefabricated micro-etched orthodontic bands. Dye penetration method was used for microleakage evaluation at the cement-band and cement-enamel interfaces. Statistical evaluation was performed with a Kruskal-Wallis test and a Mann-Whitney U-test, and a Bonferroni-adjusted significance level was calculated. Bands cemented with conventional GIC showed the highest microleakage scores in comparison to those cemented with nano-HA-modified GIC. No significant difference was found between teeth banded with 10% and 15% modified GIC. Modification of the banding GIC with 15% nano-HA revealed a positive effect on reducing microleakage around orthodontic bands.

Development of an antibiotic spectrum score based on veterans affairs culture and susceptibility data for the purpose of measuring antibiotic de-escalation: a modified Delphi approach.

PubMed

Madaras-Kelly, Karl; Jones, Makoto; Remington, Richard; Hill, Nicole; Huttner, Benedikt; Samore, Matthew

2014-09-01

Development of a numerical score to measure the microbial spectrum of antibiotic regimens (spectrum score) and method to identify antibiotic de-escalation events based on application of the score. Web-based modified Delphi method. Physician and pharmacist antimicrobial stewards practicing in the United States recruited through infectious diseases-focused listservs. Three Delphi rounds investigated: organisms and antibiotics to include in the spectrum score, operationalization of rules for the score, and de-escalation measurement. A 4-point ordinal scale was used to score antibiotic susceptibility for organism-antibiotic domain pairs. Antibiotic regimen scores, which represented combined activity of antibiotics in a regimen across all organism domains, were used to compare antibiotic spectrum administered early (day 2) and later (day 4) in therapy. Changes in spectrum score were calculated and compared with Delphi participants' judgments on de-escalation with 20 antibiotic regimen vignettes and with non-Delphi steward judgments on de-escalation of 300 pneumonia regimen vignettes. Method sensitivity and specificity to predict expert de-escalation status were calculated. Twenty-four participants completed all Delphi rounds. Expert support for concepts utilized in metric development was identified. For vignettes presented in the Delphi, the sign of change in score correctly classified de-escalation in all vignettes except those involving substitution of oral antibiotics. The sensitivity and specificity of the method to identify de-escalation events as judged by non-Delphi stewards were 86.3% and 96.0%, respectively. Identification of de-escalation events based on an algorithm that measures microbial spectrum of antibiotic regimens generally agreed with steward judgments of de-escalation status.

Refining area of occupancy to address the modifiable areal unit problem in ecology and conservation.

PubMed

Moat, Justin; Bachman, Steven P; Field, Richard; Boyd, Doreen S

2018-05-23

The 'modifiable areal unit problem' is prevalent across many aspects of spatial analysis within ecology and conservation. The problem is particularly manifest when calculating metrics for extinction risk estimation, for example, area of occupancy (AOO). Although embedded into the International Union for the Conservation of Nature (IUCN) Red List criteria, AOO is often not used or is poorly applied. Here we evaluate new and existing methods for calculating AOO from occurrence records and present a method for determining the minimum AOO using a uniform grid. We evaluate the grid cell shape, grid origin and grid rotation with both real-world and simulated data, reviewing the effects on AOO values, and possible impacts for species already assessed on the IUCN Red List. We show that AOO can vary by up to 80% and a ratio of cells to points of 1:1.21 gives the maximum variation in the number of occupied cells. These findings potentially impact 3% of existing species on the IUCN Red List, as well as species not yet assessed. We show that a new method that combines both grid rotation and moving grid origin gives fast, robust and reproducible results and, in the majority of cases, achieves the minimum AOO. As well as reporting minimum AOO, we outline a confidence interval which should be incorporated into existing tools that support species risk assessment. We also make further recommendations for reporting AOO and other areal measurements within ecology, leading to more robust methods for future species risk assessment. This article is protected by copyright. All rights reserved. © 2018 The Authors. Conservation Biology published by Wiley Periodicals, Inc. on behalf of Society for Conservation Biology.

Adsorption stripping voltammetry of phenol at Nafion-modified glassy carbon electrode in the presence of surfactants.

PubMed

Yi, H; Wu, K; Hu, S; Cui, D

2001-12-24

In this paper, a new voltammetric method for the determination of phenol is described. In pH 8.00 phosphate buffer and in the presence of long-chain cationic surfactant-cetyltrimethylammonium bromide-phenol has a very sensitive oxidation peak at 0.47 V (vs. SCE) on the Nafion-modified glassy carbon electrode (GCE). The experimental parameters, such as supporting electrolyte and pH values, amounts of Nafion, varieties and concentration of surfactants, accumulation potential and time, as well as scan rate were optimized. The peak current is linear with the concentration of phenol in the range from 8x10(-9) to 1x10(-5) M, and the detection limit is 1x10(-9) M after being accumulated at -0.50 V (vs. SCE) for 3 min. Trace levels of phenol in water samples were determined by using this voltammetric method, the average recovery was calculated to be 99.56%.

Estimation of chirp rates of music-adapted prolate spheroidal atoms using reassignment

NASA Astrophysics Data System (ADS)

Mesz, Bruno; Serrano, Eduardo

2007-09-01

We introduce a modified Matching Pursuit algorithm for estimating frequency and frequency slope of FM-modulated music signals. The use of Matching Pursuit with constant frequency atoms provides coarse estimates which could be improved with chirped atoms, more suited in principle to this kind of signals. Application of the reassignment method is suggested by its good localization properties for chirps. We start considering a family of atoms generated by modulation and scaling of a prolate spheroidal wave function. These functions are concentrated in frequency on intervals of a semitone centered at the frequencies of the well-tempered scale. At each stage of the pursuit, we search the atom most correlated with the signal. We then consider the spectral peaks at each frame of the spectrogram and calculate a modified frequency and frequency slope using the derivatives of the reassignment operators; this is then used to estimate the parameters of a cubic interpolation polynomial that models local pitch fluctuations. We apply the method both to synthetic and music signals.

Magnetic force microscopy study of domain walls in Co{sub 2}Z ferrite

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

Qin, Lang; Verweij, Henk, E-mail: verweij.1@osu.edu

2014-03-01

Graphical abstract: - Highlights: • Hexaferrite Co{sub 2}Z is synthesized through the modified Pechini method. • Magnetic domains are observed in anisotropic Co{sub 2}Z single grain using MFM. • Observed single grain domain thickness is in good agreement with Dotsh model. - Abstract: Hexaferrite Co{sub 2}Z was synthesized through the modified Pechini method. Partially oriented samples were obtained after consolidation with uniaxial pressing and calcination/sintering at 1300 °C/1330 °C. The sample composition and morphology was identified with X-ray diffractometry (XRD) and scanning electron microscopy (SEM) with energy-dispersive X-ray spectrometry (EDS). MFM studies of the single grains revealed a domain structuremore » with 0.7 μm wide. The Co{sub 2}Z static magnetization was measured with a vibrating sample magnetometer (VSM), and was used to calculate a single grain domain with a thickness of 4.8 μm. This result is in good agreement with SEM observations of the single grain thickness.« less

Highly selective direct determination of chlorate ions by using a newly developed potentiometric electrode based on modified smectite.

PubMed

Topcu, Cihan

2016-12-01

A novel polyvinyl chloride membrane chlorate (ClO 3 - ) selective electrode based on modified smectite was developed for the direct determination of chlorate ions and the potentiometric performance characteristics of its were examined. The best selectivity and sensitivity for chlorate ions were obtained for the electrode membrane containing ionophore/polyvinylchloride/o-nitrophenyloctylether in composition of 12/28/60 (w/w%). The proposed electrode showed a Nernstian response toward chlorate ions at pH=7 in the concentration range of 1×10 -7 -1×10 -1 M and the limit of detection was calculated as 9×10 -8 M from the constructed response plot. The linear slope of the electrode was -61±1mVdecade -1 for chlorate activity in the mentioned linear working range. The selectivity coefficients were calculated according to both the matched potential method and the separate solution method. The calculated selectivity coefficients showed that the electrode performed excellent selectivity for chlorate ions. The potentiometric response of electrode toward chlorate ions was found to be highly reproducible. The electrode potential was stable between pH=4-10 and it had a dynamic response time of <5s. The potentiometric behavior of the electrode in partial non-aqueous medium was also investigated and the obtained results (up to 5% (v/v) alcohol) were satisfactory. The proposed electrode was used during 15 weeks without any significant change in its potential response. Additionally, the electrode was very useful in water analysis studies such as dam water, river water, tap water, and swimming pool water where the direct determination of chlorate ions was required. Copyright © 2016 Elsevier B.V. All rights reserved.

SU-E-T-32: A Feasibility Study of Independent Dose Verification for IMAT

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

Kamima, T; Takahashi, R; Sato, Y

2015-06-15

Purpose: To assess the feasibility of the independent dose verification (Indp) for intensity modulated arc therapy (IMAT). Methods: An independent dose calculation software program (Simple MU Analysis, Triangle Products, JP) was used in this study, which can compute the radiological path length from the surface to the reference point for each control point using patient’s CT image dataset and the MLC aperture shape was simultaneously modeled in reference to the information of MLC from DICOM-RT plan. Dose calculation was performed using a modified Clarkson method considering MLC transmission and dosimetric leaf gap. In this study, a retrospective analysis was conductedmore » in which IMAT plans from 120 patients of the two sites (prostate / head and neck) from four institutes were retrospectively analyzed to compare the Indp to the TPS using patient CT images. In addition, an ion-chamber measurement was performed to verify the accuracy of the TPS and the Indp in water-equivalent phantom. Results: The agreements between the Indp and the TPS (mean±1SD) were −0.8±2.4% and −1.3±3.8% for the regions of prostate and head and neck, respectively. The measurement comparison showed similar results (−0.8±1.6% and 0.1±4.6% for prostate and head and neck). The variation was larger in the head and neck because the number of the segments was increased that the reference point was under the MLC and the modified Clarkson method cannot consider the smooth falloff of the leaf penumbra. Conclusion: The independent verification program would be practical and effective for secondary check for IMAT with the sufficient accuracy in the measurement and CT-based calculation. The accuracy would be improved if considering the falloff of the leaf penumbra.« less

Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme. III. Representations and calculations.

PubMed

Poirier, Bill; Salam, A

2004-07-22

In a previous paper [J. Theo. Comput. Chem. 2, 65 (2003)], one of the authors (B.P.) presented a method for solving the multidimensional Schrodinger equation, using modified Wilson-Daubechies wavelets, and a simple phase space truncation scheme. Unprecedented numerical efficiency was achieved, enabling a ten-dimensional calculation of nearly 600 eigenvalues to be performed using direct matrix diagonalization techniques. In a second paper [J. Chem. Phys. 121, 1690 (2004)], and in this paper, we extend and elaborate upon the previous work in several important ways. The second paper focuses on construction and optimization of the wavelength functions, from theoretical and numerical viewpoints, and also examines their localization. This paper deals with their use in representations and eigenproblem calculations, which are extended to 15-dimensional systems. Even higher dimensionalities are possible using more sophisticated linear algebra techniques. This approach is ideally suited to rovibrational spectroscopy applications, but can be used in any context where differential equations are involved.

An interval precise integration method for transient unbalance response analysis of rotor system with uncertainty

NASA Astrophysics Data System (ADS)

Fu, Chao; Ren, Xingmin; Yang, Yongfeng; Xia, Yebao; Deng, Wangqun

2018-07-01

A non-intrusive interval precise integration method (IPIM) is proposed in this paper to analyze the transient unbalance response of uncertain rotor systems. The transfer matrix method (TMM) is used to derive the deterministic equations of motion of a hollow-shaft overhung rotor. The uncertain transient dynamic problem is solved by combing the Chebyshev approximation theory with the modified precise integration method (PIM). Transient response bounds are calculated by interval arithmetic of the expansion coefficients. Theoretical error analysis of the proposed method is provided briefly, and its accuracy is further validated by comparing with the scanning method in simulations. Numerical results show that the IPIM can keep good accuracy in vibration prediction of the start-up transient process. Furthermore, the proposed method can also provide theoretical guidance to other transient dynamic mechanical systems with uncertainties.

Coarse mesh and one-cell block inversion based diffusion synthetic acceleration

NASA Astrophysics Data System (ADS)

Kim, Kang-Seog

DSA (Diffusion Synthetic Acceleration) has been developed to accelerate the SN transport iteration. We have developed solution techniques for the diffusion equations of FLBLD (Fully Lumped Bilinear Discontinuous), SCB (Simple Comer Balance) and UCB (Upstream Corner Balance) modified 4-step DSA in x-y geometry. Our first multi-level method includes a block Gauss-Seidel iteration for the discontinuous diffusion equation, uses the continuous diffusion equation derived from the asymptotic analysis, and avoids void cell calculation. We implemented this multi-level procedure and performed model problem calculations. The results showed that the FLBLD, SCB and UCB modified 4-step DSA schemes with this multi-level technique are unconditionally stable and rapidly convergent. We suggested a simplified multi-level technique for FLBLD, SCB and UCB modified 4-step DSA. This new procedure does not include iterations on the diffusion calculation or the residual calculation. Fourier analysis results showed that this new procedure was as rapidly convergent as conventional modified 4-step DSA. We developed new DSA procedures coupled with 1-CI (Cell Block Inversion) transport which can be easily parallelized. We showed that 1-CI based DSA schemes preceded by SI (Source Iteration) are efficient and rapidly convergent for LD (Linear Discontinuous) and LLD (Lumped Linear Discontinuous) in slab geometry and for BLD (Bilinear Discontinuous) and FLBLD in x-y geometry. For 1-CI based DSA without SI in slab geometry, the results showed that this procedure is very efficient and effective for all cases. We also showed that 1-CI based DSA in x-y geometry was not effective for thin mesh spacings, but is effective and rapidly convergent for intermediate and thick mesh spacings. We demonstrated that the diffusion equation discretized on a coarse mesh could be employed to accelerate the transport equation. Our results showed that coarse mesh DSA is unconditionally stable and is as rapidly convergent as fine mesh DSA in slab geometry. For x-y geometry our coarse mesh DSA is very effective for thin and intermediate mesh spacings independent of the scattering ratio, but is not effective for purely scattering problems and high aspect ratio zoning. However, if the scattering ratio is less than about 0.95, this procedure is very effective for all mesh spacing.

Pseudoscalar D and B mesons in the hot dense and nonstrange symmetric medium

NASA Astrophysics Data System (ADS)

Chhabra, Rahul; Kumar, Arvind

2017-01-01

We investigate the effect of temperature and density on the shift in the masses and decay constants of the pseudoscalar D and B mesons in the nonstrange symmetric medium. We use chiral SU(3) model to calculate the medium modified scalar and isoscalar fields σ, ζ, δ and χ. We use these modified fields to calculate the in-medium quark and gluon condensates by solving the coupled equations of motions in the chiral SU(3) model. We obtain the medium modified mass and decay constant through these medium modified condensates using the QCD sum rules. Further we use the 3P0 model by taking the internal structure of the mesons to calculate the in-medium decay width of the higher charmonium states χ(3556) , ψ(3686) and ψ(3770) to the D D pairs, through the in-medium mass of D meson and neglecting the mass modification of higher charmonium states. We also compare the present data with the previous results. These results of present investigation may be important to explain the possible outcomes of the experiments like CBM, Panda at GSI.

Comparison of νμ->νe Oscillation calculations with matter effects

NASA Astrophysics Data System (ADS)

Gordon, Michael; Toki, Walter

2013-04-01

An introduction to neutrino oscillations in vacuum is presented, followed by a survey of various techniques for obtaining either exact or approximate expressions for νμ->νe oscillations in matter. The method devised by Mann, Kafka, Schneps, and Altinok produces an exact expression for the oscillation by determining explicitely the evolution operator. The method used by Freund yields an approximate oscillation probability by diagonalizing the Hamiltonian, finding the eigenvalues and eigenvectors, and then using those to find modified mixing angles with the matter effect taken into account. The method developed by Arafune, Koike, and Sato uses an alternate method to find an approximation of the evolution operator. These methods are compared to each other using parameters from both the T2K and LBNE experiments.

A study of prediction methods for the high angle-of-attack aerodynamics of straight wings and fighter aircraft

NASA Technical Reports Server (NTRS)

Mcmillan, O. J.; Mendenhall, M. R.; Perkins, S. C., Jr.

1984-01-01

Work is described dealing with two areas which are dominated by the nonlinear effects of vortex flows. The first area concerns the stall/spin characteristics of a general aviation wing with a modified leading edge. The second area concerns the high-angle-of-attack characteristics of high performance military aircraft. For each area, the governing phenomena are described as identified with the aid of existing experimental data. Existing analytical methods are reviewed, and the most promising method for each area used to perform some preliminary calculations. Based on these results, the strengths and weaknesses of the methods are defined, and research programs recommended to improve the methods as a result of better understanding of the flow mechanisms involved.

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

Shadid, John Nicolas; Fish, Jacob; Waisman, Haim

Two heuristic strategies intended to enhance the performance of the generalized global basis (GGB) method [H. Waisman, J. Fish, R.S. Tuminaro, J. Shadid, The Generalized Global Basis (GGB) method, International Journal for Numerical Methods in Engineering 61(8), 1243-1269] applied to nonlinear systems are presented. The standard GGB accelerates a multigrid scheme by an additional coarse grid correction that filters out slowly converging modes. This correction requires a potentially costly eigen calculation. This paper considers reusing previously computed eigenspace information. The GGB? scheme enriches the prolongation operator with new eigenvectors while the modified method (MGGB) selectively reuses the same prolongation. Bothmore » methods use the criteria of principal angles between subspaces spanned between the previous and current prolongation operators. Numerical examples clearly indicate significant time savings in particular for the MGGB scheme.« less

Quantitative assessment of corneal viscoelasticity using optical coherence elastography and a modified Rayleigh-Lamb equation

NASA Astrophysics Data System (ADS)

Han, Zhaolong; Aglyamov, Salavat R.; Li, Jiasong; Singh, Manmohan; Wang, Shang; Vantipalli, Srilatha; Wu, Chen; Liu, Chih-hao; Twa, Michael D.; Larin, Kirill V.

2015-02-01

We demonstrate the use of a modified Rayleigh-Lamb frequency equation in conjunction with noncontact optical coherence elastography to quantify the viscoelastic properties of the cornea. Phase velocities of air-pulse-induced elastic waves were extracted by spectral analysis and used for calculating the Young's moduli of the samples using the Rayleigh-Lamb frequency equation (RLFE). Validation experiments were performed on 2% agar phantoms (n=3) and then applied to porcine corneas (n=3) in situ. The Young's moduli of the porcine corneas were estimated to be ˜60 kPa with a shear viscosity ˜0.33 Pa.s. The results demonstrate that the RLFE is a promising method for noninvasive quantification of the corneal biomechanical properties and may potentially be useful for clinical ophthalmological applications.

Dental age estimation: Comparison of reliability between Malay formula of Demirjian method and Malay formula of Cameriere method

NASA Astrophysics Data System (ADS)

Alghali, R.; Kamaruddin, A. F.; Mokhtar, N.

2016-12-01

Introduction: The application of forensic odontology using teeth and bones becomes the most commonly used methods to determine age of unknown individuals. Objective: The aim of this study was to determine the reliability of Malay formula of Demirjian and Malay formula of Cameriere methods in determining the dental age that is closely matched with the chronological age of Malay children in Kepala Batas region. Methodology: This is a retrospective cross-sectional study. 126 good quality dental panoramic radiographs (DPT) of healthy Malay children aged 8-16 years (49 boys and 77 girls) were selected and measured. All radiographs were taken at Dental Specialist Clinic, Advanced Medical and Dental Institute, Universiti Sains Malaysia. The measurements were carried out using new Malay formula of both Demirjian and Cameriere methods by calibrated examiner. Results: The intraclass correlation coefficient (ICC) analysis between the chronological age with Demirjian and Cameriere has been calculated. The Demirjian method has shown a better percentage (91.4%) of ICC compared to Cameriere (89.2%) which also indicates a high association, with good reliability. However, by comparing between Demirjian and Cameriere, it can be concluded that Demirjian has a better reliability. Conclusion: Thus, the results suggested that, modified Demirjian method is more reliable than modified Cameriere method among the population in Kepala Batas region.

A Modified Johnson-Cook Model for Sheet Metal Forming at Elevated Temperatures and Its Application for Cooled Stress-Strain Curve and Spring-Back Prediction

NASA Astrophysics Data System (ADS)

Duc-Toan, Nguyen; Tien-Long, Banh; Young-Suk, Kim; Dong-Won, Jung

2011-08-01

In this study, a modified Johnson-Cook (J-C) model and an innovated method to determine (J-C) material parameters are proposed to predict more correctly stress-strain curve for tensile tests in elevated temperatures. A MATLAB tool is used to determine material parameters by fitting a curve to follow Ludwick's hardening law at various elevated temperatures. Those hardening law parameters are then utilized to determine modified (J-C) model material parameters. The modified (J-C) model shows the better prediction compared to the conventional one. As the first verification, an FEM tensile test simulation based on the isotropic hardening model for boron sheet steel at elevated temperatures was carried out via a user-material subroutine, using an explicit finite element code, and compared with the measurements. The temperature decrease of all elements due to the air cooling process was then calculated when considering the modified (J-C) model and coded to VUMAT subroutine for tensile test simulation of cooling process. The modified (J-C) model showed the good agreement between the simulation results and the corresponding experiments. The second investigation was applied for V-bending spring-back prediction of magnesium alloy sheets at elevated temperatures. Here, the combination of proposed J-C model with modified hardening law considering the unusual plastic behaviour for magnesium alloy sheet was adopted for FEM simulation of V-bending spring-back prediction and shown the good comparability with corresponding experiments.

SiC nanoparticles-modified glassy carbon electrodes for simultaneous determination of purine and pyrimidine DNA bases.

PubMed

Ghavami, Raouf; Salimi, Abdollah; Navaee, Aso

2011-05-15

For the first time a novel and simple electrochemical method was used for simultaneous detection of DNA bases (guanine, adenine, thymine and cytosine) without any pretreatment or separation process. Glassy carbon electrode modified with silicon carbide nanoparticles (SiCNP/GC), have been used for electrocatalytic oxidation of purine (guanine and adenine) and pyrimidine bases (thymine and cytosine) nucleotides. Field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM) techniques were used to examine the structure of the SiCNP/GC modified electrode. The modified electrode shows excellent electrocatalytic activity toward guanine, adenine, thymine and cytosine. Differential pulse voltammetry (DPV) was proposed for simultaneous determination of four DNA bases. The effects of different parameters such as the thickness of SiC layer, pulse amplitude, scan rate, supporting electrolyte composition and pH were optimized to obtain the best peak potential separation and higher sensitivity. Detection limit, sensitivity and linear concentration range of the modified electrode toward proposed analytes were calculated for, guanine, adenine, thymine and cytosine, respectively. As shown this sensor can be used for nanomolar or micromolar detection of different DNA bases simultaneously or individually. This sensor also exhibits good stability, reproducibility and long lifetime. Copyright © 2011 Elsevier B.V. All rights reserved.

Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

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

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2014-06-14

Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3{sup ¯}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to bemore » the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3{sup ¯} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.« less

Fast-Running Aeroelastic Code Based on Unsteady Linearized Aerodynamic Solver Developed

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.; Bakhle, Milind A.; Keith, T., Jr.

2003-01-01

The NASA Glenn Research Center has been developing aeroelastic analyses for turbomachines for use by NASA and industry. An aeroelastic analysis consists of a structural dynamic model, an unsteady aerodynamic model, and a procedure to couple the two models. The structural models are well developed. Hence, most of the development for the aeroelastic analysis of turbomachines has involved adapting and using unsteady aerodynamic models. Two methods are used in developing unsteady aerodynamic analysis procedures for the flutter and forced response of turbomachines: (1) the time domain method and (2) the frequency domain method. Codes based on time domain methods require considerable computational time and, hence, cannot be used during the design process. Frequency domain methods eliminate the time dependence by assuming harmonic motion and, hence, require less computational time. Early frequency domain analyses methods neglected the important physics of steady loading on the analyses for simplicity. A fast-running unsteady aerodynamic code, LINFLUX, which includes steady loading and is based on the frequency domain method, has been modified for flutter and response calculations. LINFLUX, solves unsteady linearized Euler equations for calculating the unsteady aerodynamic forces on the blades, starting from a steady nonlinear aerodynamic solution. First, we obtained a steady aerodynamic solution for a given flow condition using the nonlinear unsteady aerodynamic code TURBO. A blade vibration analysis was done to determine the frequencies and mode shapes of the vibrating blades, and an interface code was used to convert the steady aerodynamic solution to a form required by LINFLUX. A preprocessor was used to interpolate the mode shapes from the structural dynamic mesh onto the computational dynamics mesh. Then, we used LINFLUX to calculate the unsteady aerodynamic forces for a given mode, frequency, and phase angle. A postprocessor read these unsteady pressures and calculated the generalized aerodynamic forces, eigenvalues, and response amplitudes. The eigenvalues determine the flutter frequency and damping. As a test case, the flutter of a helical fan was calculated with LINFLUX and compared with calculations from TURBO-AE, a nonlinear time domain code, and from ASTROP2, a code based on linear unsteady aerodynamics.

Red Blood Cell Mechanical Fragility Test for Clinical Research Applications.

PubMed

Ziegler, Luke A; Olia, Salim E; Kameneva, Marina V

2017-07-01

Red blood cell (RBC) susceptibility to mechanically induced hemolysis, or RBC mechanical fragility (MF), is an important parameter in the characterization of erythrocyte membrane health. The rocker bead test (RBT) and associated calculated mechanical fragility index (MFI) is a simple method for the assessment of RBC MF. Requiring a minimum of 15.5 mL of blood and necessitating adjustment of hematocrit (Ht) to a "standard" value (40%), the current RBT is not suitable for use in most studies involving human subjects. To address these limitations, we propose a 6.5 mL reduced volume RBT and corresponding modified MFI (MMFI) that does not require prior Ht adjustment. This new method was assessed for i) correlation to the existing text, ii) to quantify the effect of Ht on MFI, and iii) validation by reexamining the protective effect of plasma proteins on RBC MF. The reduced volume RBT strongly correlated (r = 0.941) with the established large volume RBT at matched Hts, and an equation was developed to calculate MMFI: a numerical estimation (R 2  = 0.923) of MFI if performed with the reduced volume RBT at "standard" (40%) Ht. An inversely proportional relationship was found between plasma protein concentration and RBC MF using the MMFI-reduced volume method, supporting previous literature findings. The new reduced volume RBT and modified MFI will allow for the measurement of RBC MF in clinical and preclinical studies involving humans or small animals. © 2017 International Center for Artificial Organs and Transplantation and Wiley Periodicals, Inc.

Hepatic iron overload in the portal tract predicts poor survival in hepatocellular carcinoma after curative resection.

PubMed

Chung, Jung Wha; Shin, Eun; Kim, Haeryoung; Han, Ho-Seong; Cho, Jai Young; Choi, Young Rok; Hong, Sukho; Jang, Eun Sun; Kim, Jin-Wook; Jeong, Sook-Hyang

2018-05-01

Hepatic iron overload is associated with liver injury and hepatocarcinogenesis; however, it has not been evaluated in patients with hepatocellular carcinoma (HCC) in Asia. The aim of this study was to clarify the degree and distribution of intrahepatic iron deposition, and their effects on the survival of HCC patients. Intrahepatic iron deposition was examined using non-tumorous liver tissues from 204 HCC patients after curative resection, and they were scored by 2 semi-quantitative methods: simplified Scheuer's and modified Deugnier's methods. For the Scheuer's method, iron deposition in hepatocytes and Kupffer cells was separately evaluated, while for the modified Deugnier's method, hepatocyte iron score (HIS), sinusoidal iron score (SIS) and portal iron score (PIS) were systematically evaluated, and the corrected total iron score (cTIS) was calculated by multiplying the sum (TIS) of the HIS, SIS, and PIS by the coefficient. The overall prevalence of hepatic iron was 40.7% with the simplified Scheuer's method and 45.1% with the modified Deugnier's method with a mean cTIS score of 2.46. During a median follow-up of 67 months, the cTIS was not associated with overall survival. However, a positive PIS was significantly associated with a lower 5-year overall survival rate (50.0%) compared with a negative PIS (73.7%, P = .006). In the multivariate analysis, a positive PIS was an independent factor for overall mortality (hazard ratio, 2.310; 95% confidence interval, 1.181-4.517). Intrahepatic iron deposition was common, and iron overload in the portal tract indicated poor survival in curatively resected HCC patients. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

A decoding procedure for the Reed-Solomon codes

NASA Technical Reports Server (NTRS)

Lim, R. S.

1978-01-01

A decoding procedure is described for the (n,k) t-error-correcting Reed-Solomon (RS) code, and an implementation of the (31,15) RS code for the I4-TENEX central system. This code can be used for error correction in large archival memory systems. The principal features of the decoder are a Galois field arithmetic unit implemented by microprogramming a microprocessor, and syndrome calculation by using the g(x) encoding shift register. Complete decoding of the (31,15) code is expected to take less than 500 microsecs. The syndrome calculation is performed by hardware using the encoding shift register and a modified Chien search. The error location polynomial is computed by using Lin's table, which is an interpretation of Berlekamp's iterative algorithm. The error location numbers are calculated by using the Chien search. Finally, the error values are computed by using Forney's method.

Analyses of 1/15 scale Creare bypass transient experiments. [PWR

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

Kmetyk, L.N.; Buxton, L.D.; Cole, R.K. Jr.

1982-09-01

RELAP4 analyses of several 1/15 scale Creare H-series bypass transient experiments have been done to investigate the effect of using different downcomer nodalizations, physical scales, slip models, and vapor fraction donoring methods. Most of the analyses were thermal equilibrium calculations performed with RELAP4/MOD5, but a few such calculations were done with RELAP4/MOD6 and RELAP4/MOD7, which contain improved slip models. In order to estimate the importance of nonequilibrium effects, additional analyses were performed with TRAC-PD2, RELAP5 and the nonequilibrium option of RELAP4/MOD7. The purpose of these studies was to determine whether results from Westinghouse's calculation of the Creare experiments, which weremore » done with a UHI-modified version of SATAN, were sufficient to guarantee SATAN would be conservative with respect to ECC bypass in full-scale plant analyses.« less

Modification of LAMPF's magnet-mapping code for offsets of center coordinates

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

Hurd, J.W.; Gomulka, S.; Merrill, F.

1991-01-01

One of the magnet measurements performed at LAMPF is the determination of the cylindrical harmonics of a quadrupole magnet using a rotating coil. The data are analyzed with the code HARMAL to derive the amplitudes of the harmonics. Initially, the origin of the polar coordinate system is the axis of the rotating coil. A new coordinate system is found by a simple translation of the old system such that the dipole moment in the new system is zero. The origin of this translated system is referred to as the magnetic center. Given this translation, the code calculates the coefficients ofmore » the cylindrical harmonics in the new system. The code has been modified to use an analytical calculation to determine these new coefficients. The method of calculation is described and some implications of this formulation are presented. 8 refs., 2 figs.« less

Improvement of the Scintillation-Irregularity Model in WBMOD

DTIC Science & Technology

1983-02-28

satellite over e small s.ction of its orbit . 2-4 IMPLEMENTATION AT AFGWC One of the tasks carried out was to modify the most recent version of WaMOD...influence scintillation strength OSRTN Sets up integral to calculate phase variance, for finite outer scale ROMINT Modified Romberg quadrature integration... orbit calculation, and implc-Nentation of Ln irregularity drift routine based on a recently published model of ionospheric convection st high latitudes

Inversion of chalcogen defect levels in silicon - An MNDO study. [modified neglect of diatomic overlap

NASA Technical Reports Server (NTRS)

Singh, R. K.; Sahu, S. N.; Singh, V. A.; Corbett, J. W.

1985-01-01

MNDO (modified neglect of diatomic overlap) calculations have been carried out for substitutional oxygen and sulfur impurities in silicon. The calculations of the gap levels reveal a reversal of trend with atomic ionization energies in agreement with self-consistent Green function results, and analysis of the MNDO charge distribution supports the view that the electronegativity difference between oxygen and sulfur gives rise to this shallower energy level.

Monte Carlo tests of the ELIPGRID-PC algorithm

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

Davidson, J.R.

1995-04-01

The standard tool for calculating the probability of detecting pockets of contamination called hot spots has been the ELIPGRID computer code of Singer and Wickman. The ELIPGRID-PC program has recently made this algorithm available for an IBM{reg_sign} PC. However, no known independent validation of the ELIPGRID algorithm exists. This document describes a Monte Carlo simulation-based validation of a modified version of the ELIPGRID-PC code. The modified ELIPGRID-PC code is shown to match Monte Carlo-calculated hot-spot detection probabilities to within {plus_minus}0.5% for 319 out of 320 test cases. The one exception, a very thin elliptical hot spot located within a rectangularmore » sampling grid, differed from the Monte Carlo-calculated probability by about 1%. These results provide confidence in the ability of the modified ELIPGRID-PC code to accurately predict hot-spot detection probabilities within an acceptable range of error.« less

Breast Cancer Risk From Modifiable and Non-Modifiable Risk Factors among Women in Southeast Asia: A Meta-Analysis

PubMed

Nindrea, Ricvan Dana; Aryandono, Teguh; Lazuardi, Lutfan

2017-12-28

Objective: The aim of this study was to determine breast cancer risk from modifiable and non-modifiable factors among women in Southeast Asia. Methods: This meta-analysis was performed on research articles on breast cancer risk factors in PubMed, ProQuest and EBSCO databases published between 1997 and October 2017. Pooled odds ratios (OR) are calculated using fixed and random-effect models. Data were processed using Review Manager 5.3 (RevMan 5.3). Results: From a total of 1,211 articles, 15 studies (1 cohort and 14 case control studies) met the criteria for systematic review. Meta-analysis results showed that of the known modifiable risk factors for breast cancer, parity (nulipara) had the highest odd ratio (OR = 1.85 [95% CI 1.47-2.32]) followed by body mass index (overweight) (OR = 1.61 [95% CI 1.43-1.80]) and use of oral contraceptives (OR = 1.27 [95% CI 1.07-1.51]). Of non-modifiable risk factors, family history of breast cancer had the highest odd ratio (OR = 2.53 [95% CI 1.25-5.09]), followed by age (≥ 40 years) (OR = 1.53 [95% CI 1.34-1.76]) and menopausal status (OR = 1.44 [95% CI 1.26-1.65]). Conclusion: This analysis confirmed associations between both modifiable risk factors (parity, body mass index and use of oral contraceptives) and non-modifiable risk factors (family history of breast cancer, age and menopausal status) with breast cancer. Creative Commons Attribution License

Functionalized mesoporous silica materials for molsidomine adsorption: Thermodynamic study

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

Alyoshina, Nonna A.; Parfenyuk, Elena V., E-mail: evp@iscras.ru

2013-09-15

A series of unmodified and organically modified mesoporous silica materials was prepared. The unmodified mesoporous silica was synthesized via sol–gel synthesis in the presence of D-glucose as pore-forming agent. The functionalized by phenyl, aminopropyl and mercaptopropyl groups silica materials were prepared via grafting. The fabricated adsorbent materials were characterized by Fourier transform infrared spectroscopy (FTIR) analysis, N{sub 2} adsorption/desorption and elemental analysis methods. Then their adsorption properties for mesoionic dug molsidomine were investigated at 290–313 K and physiological pH value. Thermodynamic parameters of molsidomine adsorption on the synthesized materials have been calculated. The obtained results showed that the adsorption processmore » of molsidomine on the phenyl modified silica is the most quantitatively and energetically favorable. The unmodified and mercaptopropyl modified silica materials exhibit significantly higher adsorption capacities and energies for molsidomine than the aminopropyl modified sample. The effects are discussed from the viewpoint of nature of specific interactions responsible for the adsorption. - Graphical abstract: Comparative analysis of the thermodynamic characteristics of molsidomine adsorption showed that the adsorption process on mesoporous silica materials is controlled by chemical nature of surface functional groups. Molsidomine adsorption on the phenyl modified silica is the most quantitatively and energetically favorable. Taking into account ambiguous nature of mesoionic compounds, it was found that molsidomine is rather aromatic than dipolar. Display Omitted - Highlights: • Unmodified and organically modified mesoporous silica materials were prepared. • Molsidomine adsorption on the silica materials was studied. • Phenyl modified silica shows the highest adsorption capacity and favorable energy. • Molsidomine exhibits the lowest affinity to aminopropyl modified silica.« less

Evaluation of intrinsic respiratory signal determination methods for 4D CBCT adapted for mice

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

Martin, Rachael; Pan, Tinsu, E-mail: tpan@mdanderson.org; Rubinstein, Ashley

Purpose: 4D CT imaging in mice is important in a variety of areas including studies of lung function and tumor motion. A necessary step in 4D imaging is obtaining a respiratory signal, which can be done through an external system or intrinsically through the projection images. A number of methods have been developed that can successfully determine the respiratory signal from cone-beam projection images of humans, however only a few have been utilized in a preclinical setting and most of these rely on step-and-shoot style imaging. The purpose of this work is to assess and make adaptions of several successfulmore » methods developed for humans for an image-guided preclinical radiation therapy system. Methods: Respiratory signals were determined from the projection images of free-breathing mice scanned on the X-RAD system using four methods: the so-called Amsterdam shroud method, a method based on the phase of the Fourier transform, a pixel intensity method, and a center of mass method. The Amsterdam shroud method was modified so the sharp inspiration peaks associated with anesthetized mouse breathing could be detected. Respiratory signals were used to sort projections into phase bins and 4D images were reconstructed. Error and standard deviation in the assignment of phase bins for the four methods compared to a manual method considered to be ground truth were calculated for a range of region of interest (ROI) sizes. Qualitative comparisons were additionally made between the 4D images obtained using each of the methods and the manual method. Results: 4D images were successfully created for all mice with each of the respiratory signal extraction methods. Only minimal qualitative differences were noted between each of the methods and the manual method. The average error (and standard deviation) in phase bin assignment was 0.24 ± 0.08 (0.49 ± 0.11) phase bins for the Fourier transform method, 0.09 ± 0.03 (0.31 ± 0.08) phase bins for the modified Amsterdam shroud method, 0.09 ± 0.02 (0.33 ± 0.07) phase bins for the intensity method, and 0.37 ± 0.10 (0.57 ± 0.08) phase bins for the center of mass method. Little dependence on ROI size was noted for the modified Amsterdam shroud and intensity methods while the Fourier transform and center of mass methods showed a noticeable dependence on the ROI size. Conclusions: The modified Amsterdam shroud, Fourier transform, and intensity respiratory signal methods are sufficiently accurate to be used for 4D imaging on the X-RAD system and show improvement over the existing center of mass method. The intensity and modified Amsterdam shroud methods are recommended due to their high accuracy and low dependence on ROI size.« less

Algorithms for the optimization of RBE-weighted dose in particle therapy.

PubMed

Horcicka, M; Meyer, C; Buschbacher, A; Durante, M; Krämer, M

2013-01-21

We report on various algorithms used for the nonlinear optimization of RBE-weighted dose in particle therapy. Concerning the dose calculation carbon ions are considered and biological effects are calculated by the Local Effect Model. Taking biological effects fully into account requires iterative methods to solve the optimization problem. We implemented several additional algorithms into GSI's treatment planning system TRiP98, like the BFGS-algorithm and the method of conjugated gradients, in order to investigate their computational performance. We modified textbook iteration procedures to improve the convergence speed. The performance of the algorithms is presented by convergence in terms of iterations and computation time. We found that the Fletcher-Reeves variant of the method of conjugated gradients is the algorithm with the best computational performance. With this algorithm we could speed up computation times by a factor of 4 compared to the method of steepest descent, which was used before. With our new methods it is possible to optimize complex treatment plans in a few minutes leading to good dose distributions. At the end we discuss future goals concerning dose optimization issues in particle therapy which might benefit from fast optimization solvers.

Algorithms for the optimization of RBE-weighted dose in particle therapy

NASA Astrophysics Data System (ADS)

Horcicka, M.; Meyer, C.; Buschbacher, A.; Durante, M.; Krämer, M.

2013-01-01

We report on various algorithms used for the nonlinear optimization of RBE-weighted dose in particle therapy. Concerning the dose calculation carbon ions are considered and biological effects are calculated by the Local Effect Model. Taking biological effects fully into account requires iterative methods to solve the optimization problem. We implemented several additional algorithms into GSI's treatment planning system TRiP98, like the BFGS-algorithm and the method of conjugated gradients, in order to investigate their computational performance. We modified textbook iteration procedures to improve the convergence speed. The performance of the algorithms is presented by convergence in terms of iterations and computation time. We found that the Fletcher-Reeves variant of the method of conjugated gradients is the algorithm with the best computational performance. With this algorithm we could speed up computation times by a factor of 4 compared to the method of steepest descent, which was used before. With our new methods it is possible to optimize complex treatment plans in a few minutes leading to good dose distributions. At the end we discuss future goals concerning dose optimization issues in particle therapy which might benefit from fast optimization solvers.

From Earth to Mars, Radiation Intensities in Interplanetary Space

NASA Astrophysics Data System (ADS)

O'Brien, Keran

2007-10-01

The radiation field in interplanetary space between Earth and Mars is rather intense. Using a modified version of the ATROPOS Monte Carlo code combined with a modified version of the deterministic code, PLOTINUS, the effective dose rate to crew members in space craft hull shielded with a shell of 2 g/cm^2 of aluminum and 20 g/cm^2 of polyethylene was calculated to be 51 rem/y. The total dose during the solar-particle event of September 29, 1989, GLE 42, was calculated to be 50 rem. The dose in a ``storm cellar'' of 100 g/cm^2 of polyethylene equivalent during this time was calculated to be 5 rem. The calculations were for conditions corresponding to a recent solar minimum.

A Numerical Investigation of the Extinction of Low Strain Rate Diffusion Flames by an Agent in Microgravity

NASA Technical Reports Server (NTRS)

Puri, Ishwar K.

2004-01-01

Our goal has been to investigate the influence of both dilution and radiation on the extinction process of nonpremixed flames at low strain rates. Simulations have been performed by using a counterflow code and three radiation models have been included in it, namely, the optically thin, the narrowband, and discrete ordinate models. The counterflow flame code OPPDIFF was modified to account for heat transfer losses by radiation from the hot gases. The discrete ordinate method (DOM) approximation was first suggested by Chandrasekhar for solving problems in interstellar atmospheres. Carlson and Lathrop developed the method for solving multi-dimensional problem in neutron transport. Only recently has the method received attention in the field of heat transfer. Due to the applicability of the discrete ordinate method for thermal radiation problems involving flames, the narrowband code RADCAL was modified to calculate the radiative properties of the gases. A non-premixed counterflow flame was simulated with the discrete ordinate method for radiative emissions. In comparison with two other models, it was found that the heat losses were comparable with the optically thin and simple narrowband model. The optically thin model had the highest heat losses followed by the DOM model and the narrow-band model.

Colorimetric Glucose Assay Based on Magnetic Particles Having Pseudo-peroxidase Activity and Immobilized Glucose Oxidase.

PubMed

Martinkova, Pavla; Opatrilova, Radka; Kruzliak, Peter; Styriak, Igor; Pohanka, Miroslav

2016-05-01

Magnetic particles (MPs) are currently used as a suitable alternative for peroxidase in the construction of novel biosensors, analytic and diagnostic methods. Their better chemical and thermal stabilities predestine them as appropriate pseudo-enzymatic catalysts. In this point of view, our research was focused on preparation of simply and fast method for immobilization of glucose oxidase onto surface of MPs with peroxidase-like activity. Spectrophotometric method (wavelength 450 nm) optimized for glucose determination using modified MPs has been successfully developed. Concentration curve for optimization of method was assayed, and Michaelis-Menten constant (K m) calculated, maximum reaction rate (V max), limit of detection, and correlation coefficient were determined to be 0.13 mmol/l (2.34 mg/dl), 1.79 pkat, 3.74 µmol/l (0.067 mg/dl), and 0.996, respectively. Interferences of other sugars such as sucrose, sorbitol, deoxyribose, maltose, and fructose were determined as well as effect of substances presenting in plasma (ascorbic acid, reduced glutathione, trolox, and urea). Results in comparison with positive and negative controls showed no interferences of the other sugars and no influence of plasma substances to measuring of glucose. The constructed method showed corresponding results with linear dependence and a correlation coefficient of 0.997. Possibility of repeated use of modified MPs was successfully proved.

Identification of Reliable Components in Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS): a Data-Driven Approach across Metabolic Processes.

PubMed

Motegi, Hiromi; Tsuboi, Yuuri; Saga, Ayako; Kagami, Tomoko; Inoue, Maki; Toki, Hideaki; Minowa, Osamu; Noda, Tetsuo; Kikuchi, Jun

2015-11-04

There is an increasing need to use multivariate statistical methods for understanding biological functions, identifying the mechanisms of diseases, and exploring biomarkers. In addition to classical analyses such as hierarchical cluster analysis, principal component analysis, and partial least squares discriminant analysis, various multivariate strategies, including independent component analysis, non-negative matrix factorization, and multivariate curve resolution, have recently been proposed. However, determining the number of components is problematic. Despite the proposal of several different methods, no satisfactory approach has yet been reported. To resolve this problem, we implemented a new idea: classifying a component as "reliable" or "unreliable" based on the reproducibility of its appearance, regardless of the number of components in the calculation. Using the clustering method for classification, we applied this idea to multivariate curve resolution-alternating least squares (MCR-ALS). Comparisons between conventional and modified methods applied to proton nuclear magnetic resonance ((1)H-NMR) spectral datasets derived from known standard mixtures and biological mixtures (urine and feces of mice) revealed that more plausible results are obtained by the modified method. In particular, clusters containing little information were detected with reliability. This strategy, named "cluster-aided MCR-ALS," will facilitate the attainment of more reliable results in the metabolomics datasets.

Comparison of mathematic models for assessment of glomerular filtration rate with electron-beam CT in pigs.

PubMed

Daghini, Elena; Juillard, Laurent; Haas, John A; Krier, James D; Romero, Juan C; Lerman, Lilach O

2007-02-01

To prospectively compare in pigs three mathematic models for assessment of glomerular filtration rate (GFR) on electron-beam (EB) computed tomographic (CT) images, with concurrent inulin clearance serving as the reference standard. This study was approved by the institutional animal care and use committee. Inulin clearance was measured in nine pigs (18 kidneys) and compared with single-kidney GFR assessed from renal time-attenuation curves (TACs) obtained with EB CT before and after infusion of the vasodilator acetylcholine. CT-derived GFR was calculated with the original and modified Patlak methods and with previously validated extended gamma variate modeling of first-pass cortical TACs. Statistical analysis was performed to assess correlation between CT methods and inulin clearance for estimation of GFR with least-squares regression analysis and Bland-Altman graphical representation. Comparisons within groups were performed with a paired t test. GFR assessed with the original Patlak method indicated poor correlation with inulin clearance, whereas GFR assessed with the modified Patlak method (P < .001, r = 0.75) and with gamma variate modeling (P < .001, r = 0.79) correlated significantly with inulin clearance and indicated an increase in response to acetylcholine. CT-derived estimates of GFR can be significantly improved by modifications in image analysis methods (eg, use of a cortical region of interest). (c) RSNA, 2007.

Thermal ionization of Cs Rydberg states

NASA Astrophysics Data System (ADS)

Glukhov, I. L.; Ovsiannikov, V. D.

2009-01-01

Rates Pnl of photoionization from Rydberg ns-, np-, nd-states of a valence electron in Cs, induced by black-body radiation, were calculated on the basis of the modified Fues model potential method. The numerical data were approximated with a three-term expression which reproduces in a simple analytical form the dependence of Pnl on the ambient temperature T and on the principal quantum number n. The comparison between approximate and exactly calculated values of the thermal ionization rate demonstrates the applicability of the proposed approximation for highly excited states with n from 20 to 100 in a wide temperature range of T from 100 to 10,000 K. We present coefficients of this approximation for the s-, p- and d-series of Rydberg states.

Calculation of Optical Parameters of Liquid Crystals

NASA Astrophysics Data System (ADS)

Kumar, A.

2007-12-01

Validation of a modified four-parameter model describing temperature effect on liquid crystal refractive indices is being reported in the present article. This model is based upon the Vuks equation. Experimental data of ordinary and extraordinary refractive indices for two liquid crystal samples MLC-9200-000 and MLC-6608 are used to validate the above-mentioned theoretical model. Using these experimental data, birefringence, order parameter, normalized polarizabilities, and the temperature gradient of refractive indices are determined. Two methods: directly using birefringence measurements and using Haller's extrapolation procedure are adopted for the determination of order parameter. Both approches of order parameter calculation are compared. The temperature dependences of all these parameters are discussed. A close agreement between theory and experiment is obtained.

Recent advances in phase shifted time averaging and stroboscopic interferometry

NASA Astrophysics Data System (ADS)

Styk, Adam; Józwik, Michał

2016-08-01

Classical Time Averaging and Stroboscopic Interferometry are widely used for MEMS/MOEMS dynamic behavior investigations. Unfortunately both methods require an extensive measurement and data processing strategies in order to evaluate the information on maximum amplitude at a given load of vibrating object. In this paper the modified strategies of data processing in both techniques are introduced. These modifications allow for fast and reliable calculation of searched value, without additional complication of measurement systems. Through the paper the both approaches are discussed and experimentally verified.

Comparison of direct outflow calculated by modified SCS-CN methods for mountainous and highland catchments in upper Vistula Basin, Poland and lowland catchment in South Carolina, U.S.A

Treesearch

A. Walega; A. Cupak; D.M. Amatya; E. Drozdzal

2017-01-01

The aim of the study is to compare direct outflow from storm events estimated using modifications of original SCS-CN procedure. The study was conducted in a mountainous catchment of Kamienica River and a highland catchment draining Stobnica River located in Upper Vistula water region, both in Poland, and a headwater lowland watershed WS80 located at the Santee...

Equilibrium cycle pin by pin transport depletion calculations with DeCART

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

Kochunas, B.; Downar, T.; Taiwo, T.

As the Advanced Fuel Cycle Initiative (AFCI) program has matured it has become more important to utilize more advanced simulation methods. The work reported here was performed as part of the AFCI fellowship program to develop and demonstrate the capability of performing high fidelity equilibrium cycle calculations. As part of the work here, a new multi-cycle analysis capability was implemented in the DeCART code which included modifying the depletion modules to perform nuclide decay calculations, implementing an assembly shuffling pattern description, and modifying iteration schemes. During the work, stability issues were uncovered with respect to converging simultaneously the neutron flux,more » isotopics, and fluid density and temperature distributions in 3-D. Relaxation factors were implemented which considerably improved the stability of the convergence. To demonstrate the capability two core designs were utilized, a reference UOX core and a CORAIL core. Full core equilibrium cycle calculations were performed on both cores and the discharge isotopics were compared. From this comparison it was noted that the improved modeling capability was not drastically different in its prediction of the discharge isotopics when compared to 2-D single assembly or 2-D core models. For fissile isotopes such as U-235, Pu-239, and Pu-241 the relative differences were 1.91%, 1.88%, and 0.59%), respectively. While this difference may not seem large it translates to mass differences on the order of tens of grams per assembly, which may be significant for the purposes of accounting of special nuclear material. (authors)« less

Sealant retention is better assessed through colour photographs than through the replica and the visual examination methods.

PubMed

Hu, Xuan; Fan, Mingwan; Rong, Wensheng; Lo, Edward C M; Bronkhorst, Ewald; Frencken, Jo E

2014-08-01

The aim of this study was to test the hypothesis that the colour photograph method has a higher level of validity for assessing sealant retention than the visual clinical examination and replica methods. Sealed molars were assessed by two evaluators. The scores for the three methods were compared against consensus scores derived through assessing retention from scanning electron microscopy images (reference standard). The presence/absence (survival) of retained sealants on occlusal surfaces was determined according to the traditional and modified categorizations of retention. Sensitivity, specificity, and Youden-index scores were calculated. Sealant retention assessment scores for visual clinical examinations and for colour photographs were compared with those of the reference standard on 95 surfaces, and sealant retention assessment scores for replicas were compared with those of the reference standard on 33 surfaces. The highest mean Youden-index score for the presence/absence of sealant material was observed for the colour photograph method, followed by that for the replica method; the visual clinical examination method scored lowest. The mean Youden-index score for the survival of retained sealants was highest for the colour photograph method for both the traditional (0.882) and the modified (0.768) categories of sealant retention, whilst the visual clinical examination method had the lowest Youden-index score for these categories (0.745 and 0.063, respectively). The colour photograph method had a higher validity than the replica and the visual examination methods for assessing sealant retention. © 2014 Eur J Oral Sci.

Evaluation of FSK models for radiative heat transfer under oxyfuel conditions

NASA Astrophysics Data System (ADS)

Clements, Alastair G.; Porter, Rachael; Pranzitelli, Alessandro; Pourkashanian, Mohamed

2015-01-01

Oxyfuel is a promising technology for carbon capture and storage (CCS) applied to combustion processes. It would be highly advantageous in the deployment of CCS to be able to model and optimise oxyfuel combustion, however the increased concentrations of CO2 and H2O under oxyfuel conditions modify several fundamental processes of combustion, including radiative heat transfer. This study uses benchmark narrow band radiation models to evaluate the influence of assumptions in global full-spectrum k-distribution (FSK) models, and whether they are suitable for modelling radiation in computational fluid dynamics (CFD) calculations of oxyfuel combustion. The statistical narrow band (SNB) and correlated-k (CK) models are used to calculate benchmark data for the radiative source term and heat flux, which are then compared to the results calculated from FSK models. Both the full-spectrum correlated k (FSCK) and the full-spectrum scaled k (FSSK) models are applied using up-to-date spectral data. The results show that the FSCK and FSSK methods achieve good agreement in the test cases. The FSCK method using a five-point Gauss quadrature scheme is recommended for CFD calculations in oxyfuel conditions, however there are still potential inaccuracies in cases with very wide variations in the ratio between CO2 and H2O concentrations.

Series expansion of the modified Einstein Procedure

Treesearch

Seema Chandrakant Shah-Fairbank

2009-01-01

This study examines calculating total sediment discharge based on the Modified Einstein Procedure (MEP). A new procedure based on the Series Expansion of the Modified Einstein Procedure (SEMEP) has been developed. This procedure contains four main modifications to MEP. First, SEMEP solves the Einstein integrals quickly and accurately based on a series expansion. Next,...

A-posteriori error estimation for the finite point method with applications to compressible flow

NASA Astrophysics Data System (ADS)

Ortega, Enrique; Flores, Roberto; Oñate, Eugenio; Idelsohn, Sergio

2017-08-01

An a-posteriori error estimate with application to inviscid compressible flow problems is presented. The estimate is a surrogate measure of the discretization error, obtained from an approximation to the truncation terms of the governing equations. This approximation is calculated from the discrete nodal differential residuals using a reconstructed solution field on a modified stencil of points. Both the error estimation methodology and the flow solution scheme are implemented using the Finite Point Method, a meshless technique enabling higher-order approximations and reconstruction procedures on general unstructured discretizations. The performance of the proposed error indicator is studied and applications to adaptive grid refinement are presented.

Black hole radiation with modified dispersion relation in tunneling paradigm: Static frame

NASA Astrophysics Data System (ADS)

Tao, Jun; Wang, Peng; Yang, Haitang

2017-09-01

To study possible deviations from the Hawking's prediction, we assume that the dispersion relations of matter fields are modified at high energies and use the Hamilton-Jacobi method to investigate the corresponding effects on the Hawking radiation in this paper. The preferred frame is the static frame of the black hole. The dispersion relation adopted agrees with the relativistic one at low energies but is modified near the Planck mass mp. We calculate the corrections to the Hawking temperature for massive and charged particles to O (mp-2) and massless and neutral particles to all orders. Our results suggest that the thermal spectrum of radiations near horizon is robust, e.g. corrections to the Hawking temperature are suppressed by mp. After the spectrum of radiations near the horizon is obtained, we use the brick wall model to compute the thermal entropy of a massless scalar field near the horizon of a 4D spherically symmetric black hole. We find that the subleading logarithmic term of the entropy does not depend on how the dispersion relations of matter fields are modified. Finally, the luminosities of black holes are computed by using the geometric optics approximation.

Conceptual design of a high-speed electromagnetic switch for a modified flux-coupling-type SFCL and its application in renewable energy system.

PubMed

Chen, Lei; Chen, Hongkun; Yang, Jun; Shu, Zhengyu; He, Huiwen; Shu, Xin

2016-01-01

The modified flux-coupling-type superconducting fault current (SFCL) is a high-efficient electrical auxiliary device, whose basic function is to suppress the short-circuit current by controlling the magnetic path through a high-speed switch. In this paper, the high-speed switch is based on electromagnetic repulsion mechanism, and its conceptual design is carried out to promote the application of the modified SFCL. Regarding that the switch which is consisting of a mobile copper disc, two fixed opening and closing coils, the computational method for the electromagnetic force is discussed, and also the dynamic mathematical model including circuit equation, magnetic field equation as well as mechanical motion equation is theoretically deduced. According to the mathematical modeling and calculation of characteristic parameters, a feasible design scheme is presented, and the high-speed switch's response time can be less than 0.5 ms. For that the modified SFCL is equipped with this high-speed switch, the SFCL's application in a 10 kV micro-grid system with multiple renewable energy sources are assessed in the MATLAB software. The simulations are well able to affirm the SFCL's performance behaviors.

75 FR 81887 - Changes in Flood Elevation Determinations

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-29

...Modified Base (1% annual-chance) Flood Elevations (BFEs) are finalized for the communities listed below. These modified BFEs will be used to calculate flood insurance premium rates for new buildings and their contents.

A Universal Tare Load Prediction Algorithm for Strain-Gage Balance Calibration Data Analysis

NASA Technical Reports Server (NTRS)

Ulbrich, N.

2011-01-01

An algorithm is discussed that may be used to estimate tare loads of wind tunnel strain-gage balance calibration data. The algorithm was originally developed by R. Galway of IAR/NRC Canada and has been described in the literature for the iterative analysis technique. Basic ideas of Galway's algorithm, however, are universally applicable and work for both the iterative and the non-iterative analysis technique. A recent modification of Galway's algorithm is presented that improves the convergence behavior of the tare load prediction process if it is used in combination with the non-iterative analysis technique. The modified algorithm allows an analyst to use an alternate method for the calculation of intermediate non-linear tare load estimates whenever Galway's original approach does not lead to a convergence of the tare load iterations. It is also shown in detail how Galway's algorithm may be applied to the non-iterative analysis technique. Hand load data from the calibration of a six-component force balance is used to illustrate the application of the original and modified tare load prediction method. During the analysis of the data both the iterative and the non-iterative analysis technique were applied. Overall, predicted tare loads for combinations of the two tare load prediction methods and the two balance data analysis techniques showed excellent agreement as long as the tare load iterations converged. The modified algorithm, however, appears to have an advantage over the original algorithm when absolute voltage measurements of gage outputs are processed using the non-iterative analysis technique. In these situations only the modified algorithm converged because it uses an exact solution of the intermediate non-linear tare load estimate for the tare load iteration.

Comparison of Para-Selles Bailenger/Kop-Color Fumouze, Para-Selles-Iodésine/Kop-Color II Fumouze diagnostic kits with conventional microscopic methods in identifying intestinal parasitic diseases in Senegal.

PubMed

Sow, Doudou; Dieng, Yémou; Haouchine, Djamal; Niang, Khadim; Niang, Thiane; Sylla, Khadime; Tine, Roger Clément; Ndiaye, Magatte; Ndiaye, Jean Louis; Faye, Babacar; Faye, Omar; Gaye, Oumar; Dieng, Thérèse; Izri, Arezki

2017-09-01

In the context of controlling intestinal parasites, accurate diagnosis is essential. Our objective was to evaluate the performance of new diagnostic kits compared to conventional microscopic methods in identifying intestinal parasites. Faeces collected in rural area in Senegal were subjected to several detection techniques. Thus, the sensitivity, specificity, positive and negative predictive values of new diagnostic techniques were compared to conventional merthiolate-iodine-formalin, conventional Bailenger and modified Ritchie. Furthermore, the kappa coefficient was calculated to evaluate the correlation between the new kit and those of modified Ritchie. Out of the 117 patients examined, 102 presented with a parasite, or prevalence of 87.1%. The Fumouze techniques proved to be as effective as the conventional methods in detecting flagellates and helminths with sensitivities ranging from 97 to 100%. However, conventional techniques were slightly more sensitive in identifying Endolimax nana and Blastocystis hominis . The correlation was nearly perfect (k = 0.83 and 1), respectively between Bailenger Fumouze, Iodesine Fumouze and modified Ritchie in identifying helminths while it was just acceptable (k = 0.27 and 0.28) in identifying B. hominis . The modified Ritchie technique routinely used in our laboratory remains a good diagnostic tool. However, the use of kit techniques was interesting when reading the pellet after concentration and the Colour KOP staining was a considerable contribution to the diagnosis of the vegetative forms. Therefore, it would be interesting to determine the cost of a stool test using Fumouze kit techniques to provide the most cost effective way.

Preston Probe Calibrations at High Reynolds Number

NASA Technical Reports Server (NTRS)

Smits, Alexander J.

1998-01-01

The overall goal of the research effort is to study the performance of two Preston probes designed by NASA Langley Research Center across an unprecedented range of Reynolds number (based on friction velocity and probe diameter), and perform an accurate calibration over the same Reynolds number range. Using the Superpipe facility in Princeton, two rounds of experiments were performed. In each round of experiments for each Reynolds number, the pressure gradient, static pressure from the Preston probes and the total pressure from the Preston probes were measured. In the first round, 3 Preston probes having outer diameters of 0.058 inches, 0.083 inches and 0.203 inches were tested over a large range of pipe Reynolds numbers. Two data reduction methods were employed: first, the static pressure measured on the Preston probe was used to calculate P (modified Preston probe configuration), and secondly, the static pressure measured at the reference pressure tap was used to calculate P (un-modified Preston probe configuration). For both methods, the static pressure was adjusted to correspond with the static pressure at the Preston probe tip using the pressure gradient. The measurements for Preston probes with diameters of 0.058 inches, and 0.083 inches respectively were performed in the test pipe before it was polished a second time. Therefore, the measurements at high pipe Reynolds numbers may have been affected by roughness. In the second round of experiments the 0.058 inches and 0.083 inches diameter, un-modified probes were tested after the pipe was polished and prepared to ensure that the surface was smooth. The average velocity was estimated by assuming that the connection between the centerline velocity and the average velocity was known, and by using a Pitot tube to measure the centerline velocity. A preliminary error estimate suggests that it is possible to introduce a 1% to 2% error in estimating the average velocity using this approach. The evidence on the errors attending the second data set is somewhat circumstantial, and the measurements have not been repeated using a better approach, it seems probable that the correlation given applies to un-modified Preston probes over the range 6.4 less than x* less than 11.3.

SU-F-SPS-09: Parallel MC Kernel Calculations for VMAT Plan Improvement

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

Chamberlain, S; Roswell Park Cancer Institute, Buffalo, NY; French, S

Purpose: Adding kernels (small perturbations in leaf positions) to the existing apertures of VMAT control points may improve plan quality. We investigate the calculation of kernel doses using a parallelized Monte Carlo (MC) method. Methods: A clinical prostate VMAT DICOM plan was exported from Eclipse. An arbitrary control point and leaf were chosen, and a modified MLC file was created, corresponding to the leaf position offset by 0.5cm. The additional dose produced by this 0.5 cm × 0.5 cm kernel was calculated using the DOSXYZnrc component module of BEAMnrc. A range of particle history counts were run (varying from 3more » × 10{sup 6} to 3 × 10{sup 7}); each job was split among 1, 10, or 100 parallel processes. A particle count of 3 × 10{sup 6} was established as the lower range because it provided the minimal accuracy level. Results: As expected, an increase in particle counts linearly increases run time. For the lowest particle count, the time varied from 30 hours for the single-processor run, to 0.30 hours for the 100-processor run. Conclusion: Parallel processing of MC calculations in the EGS framework significantly decreases time necessary for each kernel dose calculation. Particle counts lower than 1 × 10{sup 6} have too large of an error to output accurate dose for a Monte Carlo kernel calculation. Future work will investigate increasing the number of parallel processes and optimizing run times for multiple kernel calculations.« less

A study on the sensitivity of self-powered neutron detectors (SPNDs)

NASA Astrophysics Data System (ADS)

Lee, Wanno; Cho, Gyuseong; Kim, Kwanghyun; Kim, Hee Joon; choi, Yuseon; Park, Moon Chu; Kim, Soongpyung

2001-08-01

Self-powered neutron detectors (SPNDs) are widely used in reactors to monitor neutron flux, while they have several advantages such as small size, and relatively simple electronics required in conjunction with those usages, they have some intrinsic problems of the low level of output current-a slow response time and the rapid change of sensitivity-that make it difficult to use for a long term. Monte Carlo simulation was used to calculate the escape probability as a function of the birth position of emitted beta particle for geometry of rhodium-based SPNDs. A simple numerical method calculated the initial generation rate of beta particles and the change of generation rate due to rhodium burnup. Using results of the simulation and the simple numerical method, the burnup profile of rhodium number density and the neutron sensitivity were calculated as a function of burnup time in reactors. This method was verified by the comparison of this and other papers, and data of YGN3.4 (Young Gwang Nuclear plant 3, 4) about the initial sensitivity. In addition, for improvement of some properties of rhodium-based SPNDs, which are currently used, a modified geometry is proposed. The proposed geometry, which is tube-type, is able to increase the initial sensitivity due to increase of the escape probability. The escape probability was calculated by changing the thickness of the insulator and compared solid-type with tube-type about each insulator thickness. The method used here can be applied to the analysis and design of other types of SPNDs.

Using rate of divergence as an objective measure to differentiate between voice signal types based on the amount of disorder in the signal

PubMed Central

Calawerts, William M; Lin, Liyu; Sprott, JC; Jiang, Jack J

2016-01-01

Objective/Hypothesis The purpose of this paper is to introduce rate of divergence as an objective measure to differentiate between the four voice types based on the amount of disorder present in a signal. We hypothesized that rate of divergence would provide an objective measure that can quantify all four voice types. Study Design 150 acoustic voice recordings were randomly selected and analyzed using traditional perturbation, nonlinear, and rate of divergence analysis methods. ty Methods We developed a new parameter, rate of divergence, which uses a modified version of Wolf’s algorithm for calculating Lyapunov exponents of a system. The outcome of this calculation is not a Lyapunov exponent, but rather a description of the divergence of two nearby data points for the next three points in the time series, followed in three time delayed embedding dimensions. This measure was compared to currently existing perturbation and nonlinear dynamic methods of distinguishing between voice signals. Results There was a direct relationship between voice type and rate of divergence. This calculation is especially effective at differentiating between type 3 and type 4 voices (p<0.001), and is equally effective at differentiating type 1, type 2, and type 3 signals as currently existing methods. Conclusion The rate of divergence calculation introduced is an objective measure that can be used to distinguish between all four voice types based on amount of disorder present, leading to quicker and more accurate voice typing as well as an improved understanding of the nonlinear dynamics involved in phonation. PMID:26920858

Enhanced Adsorption of p-Arsanilic Acid from Water by Amine-Modified UiO-67 as Examined Using Extended X-ray Absorption Fine Structure, X-ray Photoelectron Spectroscopy, and Density Functional Theory Calculations.

PubMed

Tian, Chen; Zhao, Jian; Ou, Xinwen; Wan, Jieting; Cai, Yuepeng; Lin, Zhang; Dang, Zhi; Xing, Baoshan

2018-03-20

p-Arsanilic acid ( p-ASA) is an emerging organoarsenic pollutant comprising both inorganic and organic moieties. For the efficient removal of p-ASA, adsorbents with high adsorption affinity are urgently needed. Herein, amine-modified UiO-67 (UiO-67-NH 2 ) metal-organic frameworks (MOFs) were synthesized, and their adsorption affinities toward p-ASA were 2 times higher than that of the pristine UiO-67. Extended X-ray absorption fine structure (EXAFS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculation results revealed adsorption through a combination of As-O-Zr coordination, hydrogen bonding, and π-π stacking, among which As-O-Zr coordination was the dominant force. Amine groups played a significant role in enhancing the adsorption affinity through strengthening the As-O-Zr coordination and π-π stacking, as well as forming new adsorption sites via hydrogen bonding. UiO-67-NH 2 s could remove p-ASA at low concentrations (<5 mg L -1 ) in simulated natural and wastewaters to an arsenic level lower than that of the drinking water standard of World Health Organization (WHO) and the surface water standard of China, respectively. This work provided an emerging and promising method to increase the adsorption affinity of MOFs toward pollutants containing both organic and inorganic moieties, via modifying functional groups based on the pollutant structure to achieve synergistic adsorption effect.

Application of P-wave Hybrid Theory to the Scattering of Electrons from He+ and Resonances in He and H ion

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2012-01-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Phys. Rev. A 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schroedinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220- term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have been calculated and compared with the results obtained using the Feshbach projection operator formalism [Phys. Rev. A, 11, 2018 (1975)]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states and the continuum in which these resonance are embedded.

Synthesis and structural analysis of Fe doped TiO2 nanoparticles using Williamson Hall and Scherer Model

NASA Astrophysics Data System (ADS)

Patle, L. B.; Labhane, P. K.; Huse, V. R.; Gaikwad, K. D.; Chaudhari, A. L.

2018-05-01

The nanoparticles of Pure and doped Ti1-xFexO were synthesized by modified co-precipitation method successfully with nominal composite of x=0.0, 0.01, 0.03 and 0.05 at room temperature. The precursors were further calcined at 500°C for 6hrs in muffle furnace which results in the formation of different TiO2 phase compositions. The structural analysis carried out by XRD (Bruker D8 Cu-Kα1). X-ray peak broadening analysis was used to evaluate the crystalline sizes, the lattice parameters, atomic packing fraction, c/a ratio, X-ray density and Volume of unit cell. The Williamson Hall analysis is used to find grain size and Strain of prepared TiO2 nano particles. Crystalline TiO2 with a Tetragonal Anatase phase is confirmed by XRD results. The grain size of pure and Fe doped samples were found in the range of 10nm to 18nm. All the physical parameters of anatase tetragonal TiO2 nanoparticles were calculated more precisely using modified W-H plot a uniform deformation model (UDM). The results calculated from both the techniques were approximately similar.

Evaluation of joint probability density function models for turbulent nonpremixed combustion with complex chemistry

NASA Technical Reports Server (NTRS)

Smith, N. S. A.; Frolov, S. M.; Bowman, C. T.

1996-01-01

Two types of mixing sub-models are evaluated in connection with a joint-scalar probability density function method for turbulent nonpremixed combustion. Model calculations are made and compared to simulation results for homogeneously distributed methane-air reaction zones mixing and reacting in decaying turbulence within a two-dimensional enclosed domain. The comparison is arranged to ensure that both the simulation and model calculations a) make use of exactly the same chemical mechanism, b) do not involve non-unity Lewis number transport of species, and c) are free from radiation loss. The modified Curl mixing sub-model was found to provide superior predictive accuracy over the simple relaxation-to-mean submodel in the case studied. Accuracy to within 10-20% was found for global means of major species and temperature; however, nitric oxide prediction accuracy was lower and highly dependent on the choice of mixing sub-model. Both mixing submodels were found to produce non-physical mixing behavior for mixture fractions removed from the immediate reaction zone. A suggestion for a further modified Curl mixing sub-model is made in connection with earlier work done in the field.

Torsional vibration measurements on rotating shaft system using laser doppler vibrometer

NASA Astrophysics Data System (ADS)

Xiang, Ling; Yang, Shixi; Gan, Chunbiao

2012-11-01

In this work, a laser torsional vibrameter was used to measure the torsion vibration of a rotating shaft system under electrical network impact. Based on the principles of laser Doppler velocimetry, the laser torsional vibrometer (LTV) are non-contact measurement of torsional oscillation of rotating shafts, offering significant advantages over conventional techniques. Furthermore, a highly complex shafting system is analyzed by a modified Riccati torsional transfer matrix. The system is modeled as a chain consisting of an elastic spring with concentrated mass points, and the multi-segments lumped mass model is established for this shafting system. By the modified Riccati torsional transfer matrix method, an accumulated calculation is effectively eliminated to obtain the natural frequencies. The electrical network impacts can activize the torsional vibration of shaft system, and the activized torsion vibration frequencies contained the natural frequencies of shaft system. The torsional vibrations of the shaft system were measured under electrical network impacts in laser Doppler torsional vibrometer. By comparisons, the natural frequencies by measurement were consistent with the values by calculation. The results verify the instrument is robust, user friendly and can be calibrated in situ. The laser torsional vibrometer represents a significant step forward in rotating machinery diagnostics.

An Improved X-ray Diffraction Method For Cellulose Crystallinity Measurement

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

Ju, Xiaohui; Bowden, Mark E.; Brown, Elvie E.

2015-06-01

We show in this work a modified X-ray diffraction method to determine cellulose crystallinity index (CrI). Nanocrystalline cellulose (NCC) dervided from bleached wood pulp was used as a model substrate. Rietveld refinement was applied with consideration of March-Dollase preferred orientation at the (001) plane. In contrast to most previous methods, three distinct amorphous peaks identified from new model samples which are used to calculate CrI. A 2 theta range from 10° to 75° was found to be more suitable to determine CrI and crystallite structural parameters such as d-spacing and crystallite size. This method enables a more reliable measurement ofmore » CrI of cellulose and may be applicable to other types of cellulose polymorphs.« less

Comparison of ambulatory blood pressure reference standards in children evaluated for hypertension

PubMed Central

Jones, Deborah P.; Richey, Phyllis A.; Alpert, Bruce S.

2009-01-01

Objective The purpose of this study was to systematically compare methods for standardization of blood pressure levels obtained by ambulatory blood pressure monitoring (ABPM) in a group of 111 children studied at our institution. Methods Blood pressure indices, blood pressure loads and standard deviation scores were calculated using he original ABPM and the modified reference standards. Bland—Altman plots and kappa statistics for the level of agreement were generated. Results Overall, the agreement between the two methods was excellent; however, approximately 5% of children were classified differently by one as compared with the other method. Conclusion Depending on which version of the German Working Group’s reference standards is used for interpretation of ABPM data, the classification of the individual as having hypertension or normal blood pressure may vary. PMID:19433980

SU-E-T-37: A GPU-Based Pencil Beam Algorithm for Dose Calculations in Proton Radiation Therapy

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

Kalantzis, G; Leventouri, T; Tachibana, H

Purpose: Recent developments in radiation therapy have been focused on applications of charged particles, especially protons. Over the years several dose calculation methods have been proposed in proton therapy. A common characteristic of all these methods is their extensive computational burden. In the current study we present for the first time, to our best knowledge, a GPU-based PBA for proton dose calculations in Matlab. Methods: In the current study we employed an analytical expression for the protons depth dose distribution. The central-axis term is taken from the broad-beam central-axis depth dose in water modified by an inverse square correction whilemore » the distribution of the off-axis term was considered Gaussian. The serial code was implemented in MATLAB and was launched on a desktop with a quad core Intel Xeon X5550 at 2.67GHz with 8 GB of RAM. For the parallelization on the GPU, the parallel computing toolbox was employed and the code was launched on a GTX 770 with Kepler architecture. The performance comparison was established on the speedup factors. Results: The performance of the GPU code was evaluated for three different energies: low (50 MeV), medium (100 MeV) and high (150 MeV). Four square fields were selected for each energy, and the dose calculations were performed with both the serial and parallel codes for a homogeneous water phantom with size 300×300×300 mm3. The resolution of the PBs was set to 1.0 mm. The maximum speedup of ∼127 was achieved for the highest energy and the largest field size. Conclusion: A GPU-based PB algorithm for proton dose calculations in Matlab was presented. A maximum speedup of ∼127 was achieved. Future directions of the current work include extension of our method for dose calculation in heterogeneous phantoms.« less

Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations

NASA Astrophysics Data System (ADS)

Karthikeyan, N.; Joseph Prince, J.; Ramalingam, S.; Periandy, S.

2015-05-01

In the present research work, the FT-IR, FT-Raman and 13C and 1H NMR spectra of the α-Methylstyrene were recorded. The observed fundamental frequencies in finger print as well as functional group regions were assigned according to their uniqueness region. The Gaussian computational calculations are carried out by HF and DFT (B3LYP and B3PW91) methods with 6-31++G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were tabulated. The impact of the presence of vinyl group in phenyl structure of the compound is investigated. The modified vibrational pattern of the molecule associated vinyl group was analyzed. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts linked to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies were carried out. The kubo gap of the present compound was calculated related to HOMO and LUMO energies which confirm the occurring of charge transformation between the base and ligand. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. The NLO properties related to Polarizability and hyperpolarizability based on the finite-field approach were also discussed.

Exponential blocking-temperature distribution in ferritin extracted from magnetization measurements

NASA Astrophysics Data System (ADS)

Lee, T. H.; Choi, K.-Y.; Kim, G.-H.; Suh, B. J.; Jang, Z. H.

2014-11-01

We developed a direct method to extract the zero-field zero-temperature anisotropy energy barrier distribution of magnetic particles in the form of a blocking-temperature distribution. The key idea is to modify measurement procedures slightly to make nonequilibrium magnetization calculations (including the time evolution of magnetization) easier. We applied this method to the biomagnetic molecule ferritin and successfully reproduced field-cool magnetization by using the extracted distribution. We find that the resulting distribution is more like an exponential type and that the distribution cannot be correlated simply to the widely known log-normal particle-size distribution. The method also allows us to determine the values of the zero-temperature coercivity and Bloch coefficient, which are in good agreement with those determined from other techniques.

Noise covariance incorporated MEG-MUSIC algorithm: a method for multiple-dipole estimation tolerant of the influence of background brain activity.

PubMed

Sekihara, K; Poeppel, D; Marantz, A; Koizumi, H; Miyashita, Y

1997-09-01

This paper proposes a method of localizing multiple current dipoles from spatio-temporal biomagnetic data. The method is based on the multiple signal classification (MUSIC) algorithm and is tolerant of the influence of background brain activity. In this method, the noise covariance matrix is estimated using a portion of the data that contains noise, but does not contain any signal information. Then, a modified noise subspace projector is formed using the generalized eigenvectors of the noise and measured-data covariance matrices. The MUSIC localizer is calculated using this noise subspace projector and the noise covariance matrix. The results from a computer simulation have verified the effectiveness of the method. The method was then applied to source estimation for auditory-evoked fields elicited by syllable speech sounds. The results strongly suggest the method's effectiveness in removing the influence of background activity.

A lifting surface computer code with jet-in-crossflow interference effects. Volume 1: Theoretical description

NASA Technical Reports Server (NTRS)

Furlong, K. L.; Fearn, R. L.

1983-01-01

A method is proposed to combine a numerical description of a jet in a crossflow with a lifting surface panel code to calculate the jet/aerodynamic-surface interference effects on a V/STOL aircraft. An iterative technique is suggested that starts with a model for the properties of a jet/flat plate configuration and modifies these properties based on the flow field calculated for the configuration of interest. The method would estimate the pressures, forces, and moments on an aircraft out of ground effect. A first-order approximation to the method suggested is developed and applied to two simple configurations. The first-order approximation is a noniterative precedure which does not allow for interactions between multiple jets in a crossflow and also does not account for the influence of lifting surfaces on the jet properties. The jet/flat plate model utilized in the examples presented is restricted to a uniform round jet injected perpendicularly into a uniform crossflow for a range of jet-to-crossflow velocity ratios from three to ten.

Immediate versus modified release hydrocortisone in mitotane-treated patients with adrenocortical cancer.

PubMed

Weigel, Marianne; Hahner, Stefanie; Sherlock, Mark; Agha, Amar; Behan, Lucy Ann; Stewart, Paul M; Arlt, Wiebke; Beier, Daniela; Frey, Kathrin; Zopf, Kathrin; Quinkler, Marcus

2017-04-01

Mitotane induces hepatic CYP3A4 activity, resulting in accelerated cortisol inactivation, and also increases cortisol binding globulin (CBG). Therefore, higher hydrocortisone doses are required in patients with adrenocortical cancer (ACC) on mitotane treatment. Modified release hydrocortisone has not been used in mitotane-treated ACC patients yet. Case series to compare serum cortisol, calculated free serum cortisol and ACTH levels in ACC patients on mitotane treatment with immediate and modified release hydrocortisone. Pharmacokinetics of immediate and modified release hydrocortisone, each administered at a dose of 40-20-0 mg, in nine patients with ACC and adjuvant mitotane treatment. For comparison, ten patients with secondary adrenal insufficiency (SAI) on three different hydrocortisone regimens and ten healthy males were included. Serum cortisol and plasma ACTH were measured by chemiluminescent enzyme immunoassay, and CBG by RIA, followed by calculation of free cortisol. Calculated free serum cortisol levels after 40 mg immediate release hydrocortisone in ACC patients (46 ± 14 nmol/l) were similar to those after 10 mg immediate release hydrocortisone intake in men with SAI (64 ± 16 nmol/l) or to the physiological morning free cortisol levels in healthy subjects (31 ± 5 nmol/l). Compared to immediate release hydrocortisone, free cortisol levels after 40 mg modified release hydrocortisone in ACC patients were significantly lower (12 ± 3 nmol/l; P = 0·03) resulting in a generally lower AUC (98 ± 21 vs 149 ± 37 nmol h/l; P = 0·02). 40-20-0 mg immediate release, but not modified release hydrocortisone, resulted in sufficient glucocorticoid coverage in patients with ACC receiving mitotane treatment. The use of equivalent doses of modified release hydrocortisone preparation should be avoided in patients on mitotane treatment. © 2017 John Wiley & Sons Ltd.

Calculation of optical parameters for covalent binary alloys used in optical memories/solar cells: a modified approach

NASA Astrophysics Data System (ADS)

Bhatnagar, Promod K.; Gupta, Poonam; Singh, Laxman

2001-06-01

Chalcogenide based alloys find applications in a number of devices like optical memories, IR detectors, optical switches, photovoltaics, compound semiconductor heterosrtuctures etc. We have modified the Gurman's statistical thermodynamic model (STM) of binary covalent alloys. In the Gurman's model, entropy calculations are based on the number of structural units present. The need to modify this model arose due to the fact that it gives equal probability for all the tetrahedra present in the alloy. We have modified the Gurman's model by introducing the concept that the entropy is based on the bond arrangement rather than that on the structural units present. In the present work calculation based on this modification have been presented for optical properties, which find application in optical switching/memories, solar cells and other optical devices. It has been shown that the calculated optical parameters (for a typical case of GaxSe1-x) based on modified model are closer to the available experimental results. These parameters include refractive index, extinction coefficient, dielectric functions, optical band gap etc. GaxSe1-x has been found to be suitable for reversible optical memories also, where phase change (a yields c and vice versa) takes place at specified physical conditions. DTA/DSC studies also suggest the suitability of this material for optical switching/memory applications. We have also suggested possible use of GaxSe1-x (x = 0.4) in place of oxide layer in a Metal - Oxide - Semiconductor type solar cells. The new structure is Metal - Ga2Se3 - GaAs. The I-V characteristics and other parameters calculated for this structure are found to be much better than that for Si based solar cells. Maximum output power is obtained at the intermediate layer thickness approximately 40 angstroms for this typical solar cell.

Application of P-wave hybrid theory to the scattering of electrons from He+ and resonances in He and H-

NASA Astrophysics Data System (ADS)

Bhatia, A. K.

2012-09-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Bhatia, Phys. Rev. A10.1103/PhysRevA.85.052708 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schrödinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-range-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A10.1103/PhysRevA.69.032714 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have also been calculated and compared with the results obtained using the Feshbach projection operator formalism [Bhatia and Temkin, Phys. Rev. A10.1103/PhysRevA.11.2018 11, 2018 (1975)] and also with the results of other calculations. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances, bound states, and the continuum in which these resonances are embedded.

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

Bekar, Kursat B; Miller, Thomas Martin; Patton, Bruce W

The characteristic X-rays produced by the interactions of the electron beam with the sample in a scanning electron microscope (SEM) are usually captured with a variable-energy detector, a process termed energy dispersive spectrometry (EDS). The purpose of this work is to exploit inverse simulations of SEM-EDS spectra to enable rapid determination of sample properties, particularly elemental composition. This is accomplished using penORNL, a modified version of PENELOPE, and a modified version of the traditional Levenberg Marquardt nonlinear optimization algorithm, which together is referred to as MOZAIK-SEM. The overall conclusion of this work is that MOZAIK-SEM is a promising method formore » performing inverse analysis of X-ray spectra generated within a SEM. As this methodology exists now, MOZAIK-SEM has been shown to calculate the elemental composition of an unknown sample within a few percent of the actual composition.« less

WINCOF-I code for prediction of fan compressor unit with water ingestion

NASA Technical Reports Server (NTRS)

Murthy, S. N. B.; Mullican, A.

1990-01-01

The PURDUE-WINCOF code, which provides a numerical method of obtaining the performance of a fan-compressor unit of a jet engine with water ingestion into the inlet, was modified to take into account: (1) the scoop factor, (2) the time required for the setting-in of a quasi-steady distribution of water, and (3) the heat and mass transfer processes over the time calculated under 2. The modified code, named WINCOF-I was utilized to obtain the performance of a fan-compressor unit of a generic jet engine. The results illustrate the manner in which quasi-equilibrium conditions become established in the machine and the redistribution of ingested water in various stages in the form of a film out of the casing wall, droplets across the span, and vapor due to mass transfer.

New closed-form approximation for skin chromophore mapping.

PubMed

Välisuo, Petri; Kaartinen, Ilkka; Tuchin, Valery; Alander, Jarmo

2011-04-01

The concentrations of blood and melanin in skin can be estimated based on the reflectance of light. Many models for this estimation have been built, such as Monte Carlo simulation, diffusion models, and the differential modified Beer-Lambert law. The optimization-based methods are too slow for chromophore mapping of high-resolution spectral images, and the differential modified Beer-Lambert is not often accurate enough. Optimal coefficients for the differential Beer-Lambert model are calculated by differentiating the diffusion model, optimized to the normal skin spectrum. The derivatives are then used in predicting the difference in chromophore concentrations from the difference in absorption spectra. The accuracy of the method is tested both computationally and experimentally using a Monte Carlo multilayer simulation model, and the data are measured from the palm of a hand during an Allen's test, which modulates the blood content of skin. The correlations of the given and predicted blood, melanin, and oxygen saturation levels are correspondingly r = 0.94, r = 0.99, and r = 0.73. The prediction of the concentrations for all pixels in a 1-megapixel image would take ∼ 20 min, which is orders of magnitude faster than the methods based on optimization during the prediction.

Thermodynamic consistency test procedure using orthogonal collocation and the Peng-Robinson equation of state

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

Hamm, L.L.; Van Brunt, V.

The Christiansen and Fredenslund programs for calculating vapor-liquid equilibria have been modified by replacing the Soave-Redlich-Kwong equation of state with the newly developed Peng-Robinson equation of state. This modification was shown to be a decided improvement for high pressure systems, especially in the critical and upper retrograde regions. Thermodynamic consistency tests were developed and used to evaluate and compare calculated values from both the modified and unmodified programs with reported experimental data for several vapor-liquid systems.

Using remote sensing and GIS techniques to estimate discharge and recharge fluxes for the Death Valley regional groundwater flow system, USA

USGS Publications Warehouse

D'Agnese, F. A.; Faunt, C.C.; Turner, A.K.; ,

1996-01-01

The recharge and discharge components of the Death Valley regional groundwater flow system were defined by techniques that integrated disparate data types to develop a spatially complex representation of near-surface hydrological processes. Image classification methods were applied to multispectral satellite data to produce a vegetation map. The vegetation map was combined with ancillary data in a GIS to delineate different types of wetlands, phreatophytes and wet playa areas. Existing evapotranspiration-rate estimates were used to calculate discharge volumes for these area. An empirical method of groundwater recharge estimation was modified to incorporate data describing soil-moisture conditions, and a recharge potential map was produced. These discharge and recharge maps were readily converted to data arrays for numerical modelling codes. Inverse parameter estimation techniques also used these data to evaluate the reliability and sensitivity of estimated values.The recharge and discharge components of the Death Valley regional groundwater flow system were defined by remote sensing and GIS techniques that integrated disparate data types to develop a spatially complex representation of near-surface hydrological processes. Image classification methods were applied to multispectral satellite data to produce a vegetation map. This map provided a basis for subsequent evapotranspiration and infiltration estimations. The vegetation map was combined with ancillary data in a GIS to delineate different types of wetlands, phreatophytes and wet playa areas. Existing evapotranspiration-rate estimates were then used to calculate discharge volumes for these areas. A previously used empirical method of groundwater recharge estimation was modified by GIS methods to incorporate data describing soil-moisture conditions, and a recharge potential map was produced. These discharge and recharge maps were readily converted to data arrays for numerical modelling codes. Inverse parameter estimation techniques also used these data to evaluate the reliability and sensitivity of estimated values.

Nonlinear asymmetric tearing mode evolution in cylindrical geometry

DOE PAGES

Teng, Qian; Ferraro, N.; Gates, David A.; ...

2016-10-27

The growth of a tearing mode is described by reduced MHD equations. For a cylindrical equilibrium, tearing mode growth is governed by the modified Rutherford equation, i.e., the nonlinear Δ'(w). For a low beta plasma without external heating, Δ'(w) can be approximately described by two terms, Δ' ql(w), Δ'A(w). In this work, we present a simple method to calculate the quasilinear stability index Δ'ql rigorously, for poloidal mode number m ≥ 2. Δ' ql is derived by solving the outer equation through the Frobenius method. Δ'ql is composed of four terms proportional to: constant Δ' 0, w, wlnw, and w2.more » Δ' A is proportional to the asymmetry of island that is roughly proportional to w. The sum of Δ' ql and Δ' A is consistent with the more accurate expression calculated perturbatively. The reduced MHD equations are also solved numerically through a 3D MHD code M3D-C1. The analytical expression of the perturbed helical flux and the saturated island width agree with the simulation results. Lastly, it is also confirmed by the simulation that the Δ' A has to be considered in calculating island saturation.« less

Calculation for tensile strength and fracture toughness of granite with three kinds of grain sizes using three-point-bending test

PubMed Central

Yu, Miao; Wei, Chenhui; Niu, Leilei; Li, Shaohua; Yu, Yongjun

2018-01-01

Tensile strength and fracture toughness, important parameters of the rock for engineering applications are difficult to measure. Thus this paper selected three kinds of granite samples (grain sizes = 1.01mm, 2.12mm and 3mm), used the combined experiments of physical and numerical simulation (RFPA-DIP version) to conduct three-point-bending (3-p-b) tests with different notches and introduced the acoustic emission monitor system to analyze the fracture mechanism around the notch tips. To study the effects of grain size on the tensile strength and toughness of rock samples, a modified fracture model was established linking fictitious crack to the grain size so that the microstructure of the specimens and fictitious crack growth can be considered together. The fractal method was introduced to represent microstructure of three kinds of granites and used to determine the length of fictitious crack. It is a simple and novel method to calculate the tensile strength and fracture toughness directly. Finally, the theoretical model was verified by the comparison to the numerical experiments by calculating the nominal strength σn and maximum loads Pmax. PMID:29596422

Calculation for tensile strength and fracture toughness of granite with three kinds of grain sizes using three-point-bending test.

PubMed

Yu, Miao; Wei, Chenhui; Niu, Leilei; Li, Shaohua; Yu, Yongjun

2018-01-01

Tensile strength and fracture toughness, important parameters of the rock for engineering applications are difficult to measure. Thus this paper selected three kinds of granite samples (grain sizes = 1.01mm, 2.12mm and 3mm), used the combined experiments of physical and numerical simulation (RFPA-DIP version) to conduct three-point-bending (3-p-b) tests with different notches and introduced the acoustic emission monitor system to analyze the fracture mechanism around the notch tips. To study the effects of grain size on the tensile strength and toughness of rock samples, a modified fracture model was established linking fictitious crack to the grain size so that the microstructure of the specimens and fictitious crack growth can be considered together. The fractal method was introduced to represent microstructure of three kinds of granites and used to determine the length of fictitious crack. It is a simple and novel method to calculate the tensile strength and fracture toughness directly. Finally, the theoretical model was verified by the comparison to the numerical experiments by calculating the nominal strength σn and maximum loads Pmax.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

PubMed

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

Numerical experiments with a symmetric high-resolution shock-capturing scheme

NASA Technical Reports Server (NTRS)

Yee, H. C.

1986-01-01

Characteristic-based explicit and implicit total variation diminishing (TVD) schemes for the two-dimensional compressible Euler equations have recently been developed. This is a generalization of recent work of Roe and Davis to a wider class of symmetric (non-upwind) TVD schemes other than Lax-Wendroff. The Roe and Davis schemes can be viewed as a subset of the class of explicit methods. The main properties of the present class of schemes are that they can be implicit, and, when steady-state calculations are sought, the numerical solution is independent of the time step. In a recent paper, a comparison of a linearized form of the present implicit symmetric TVD scheme with an implicit upwind TVD scheme originally developed by Harten and modified by Yee was given. Results favored the symmetric method. It was found that the latter is just as accurate as the upwind method while requiring less computational effort. Currently, more numerical experiments are being conducted on time-accurate calculations and on the effect of grid topology, numerical boundary condition procedures, and different flow conditions on the behavior of the method for steady-state applications. The purpose here is to report experiences with this type of scheme and give guidelines for its use.

Trace level and highly selective determination of urea in various real samples based upon voltammetric analysis of diacetylmonoxime-urea reaction product on the carbon nanotube/carbon paste electrode.

PubMed

Alizadeh, Taher; Ganjali, Mohammad Reza; Rafiei, Faride

2017-06-29

In this study an innovative method was introduced for selective and precise determination of urea in various real samples including urine, blood serum, soil and water. The method was based on the square wave voltammetry determination of an electroactive product, generated during diacetylmonoxime reaction with urea. A carbon paste electrode, modified with multi-walled carbon nanotubes (MWCNTs) was found to be an appropriate electrochemical transducer for recording of the electrochemical signal. It was found that the chemical reaction conditions influenced the analytical signal directly. The calibration graph of the method was linear in the range of 1 × 10 -7 - 1 × 10 -2  mol L -1 . The detection limit was calculated to be 52 nmol L -1 . Relative standard error of the method was also calculated to be 3.9% (n = 3). The developed determination procedure was applied for urea determination in various real samples including soil, urine, plasma and water samples. Copyright © 2017 Elsevier B.V. All rights reserved.

Monte Carlo-based fluorescence molecular tomography reconstruction method accelerated by a cluster of graphic processing units.

PubMed

Quan, Guotao; Gong, Hui; Deng, Yong; Fu, Jianwei; Luo, Qingming

2011-02-01

High-speed fluorescence molecular tomography (FMT) reconstruction for 3-D heterogeneous media is still one of the most challenging problems in diffusive optical fluorescence imaging. In this paper, we propose a fast FMT reconstruction method that is based on Monte Carlo (MC) simulation and accelerated by a cluster of graphics processing units (GPUs). Based on the Message Passing Interface standard, we modified the MC code for fast FMT reconstruction, and different Green's functions representing the flux distribution in media are calculated simultaneously by different GPUs in the cluster. A load-balancing method was also developed to increase the computational efficiency. By applying the Fréchet derivative, a Jacobian matrix is formed to reconstruct the distribution of the fluorochromes using the calculated Green's functions. Phantom experiments have shown that only 10 min are required to get reconstruction results with a cluster of 6 GPUs, rather than 6 h with a cluster of multiple dual opteron CPU nodes. Because of the advantages of high accuracy and suitability for 3-D heterogeneity media with refractive-index-unmatched boundaries from the MC simulation, the GPU cluster-accelerated method provides a reliable approach to high-speed reconstruction for FMT imaging.

Proximity Effect Correction by Pattern Modified Stencil Mask in Large-Field Projection Electron-Beam Lithography

NASA Astrophysics Data System (ADS)

Kobinata, Hideo; Yamashita, Hiroshi; Nomura, Eiichi; Nakajima, Ken; Kuroki, Yukinori

1998-12-01

A new method for proximity effect correction, suitable for large-field electron-beam (EB) projection lithography with high accelerating voltage, such as SCALPEL and PREVAIL in the case where a stencil mask is used, is discussed. In this lithography, a large-field is exposed by the same dose, and thus, the dose modification method, which is used in the variable-shaped beam and the cell projection methods, cannot be used in this case. In this study, we report on development of a new proximity effect correction method which uses a pattern modified stencil mask suitable for high accelerating voltage and large-field EB projection lithography. In order to obtain the mask bias value, we have investigated linewidth reduction, due to the proximity effect, in the peripheral memory cell area, and found that it could be expressed by a simple function and all the correction parameters were easily determined from only the mask pattern data. The proximity effect for the peripheral array pattern could also be corrected by considering the pattern density. Calculated linewidth deviation was 3% or less for a 0.07-µm-L/S memory cell pattern and 5% or less for a 0.14-µm-line and 0.42-µm-space peripheral array pattern, simultaneously.

Modified Extraction-Free Ion-Pair Methods for the Determination of Flunarizine Dihydrochloride in Bulk Drug, Tablets, and Human Urine

NASA Astrophysics Data System (ADS)

Prashanth, K. N.; Basavaiah, K.

2018-01-01

Two simple and sensitive extraction-free spectrophotometric methods are described for the determination of flunarizine dihydrochloride. The methods are based on the ion-pair complex formation between the nitrogenous compound flunarizine (FNZ), converted from flunarizine dihydrochloride (FNH), and the acidic dye phenol red (PR), in which experimental variables were circumvented. The first method (method A) is based on the formation of a yellow-colored ion-pair complex (1:1 drug:dye) between FNZ and PR in chloroform, which is measured at 415 nm. In the second method (method B), the formed drug-dye ion-pair complex is treated with ethanolic potassium hydroxide in an ethanolic medium, and the resulting base form of the dye is measured at 580 nm. The stoichiometry of the formed ion-pair complex between the drug and dye (1:1) is determined by Job's continuous variations method, and the stability constant of the complex is also calculated. These methods quantify FNZ over the concentration ranges 5.0-70.0 in method A and 0.5-7.0 μg/mL in method B. The calculated molar absorptivities are 6.17 × 103 and 5.5 × 104 L/mol·cm-1 for method A and method B, respectively, with corresponding Sandell sensitivity values of 0.0655 and 0.0074 μg/cm2. The methods are applied to the determination of FNZ in pure drug and human urine.

Projected role of advanced computational aerodynamic methods at the Lockheed-Georgia company

NASA Technical Reports Server (NTRS)

Lores, M. E.

1978-01-01

Experience with advanced computational methods being used at the Lockheed-Georgia Company to aid in the evaluation and design of new and modified aircraft indicates that large and specialized computers will be needed to make advanced three-dimensional viscous aerodynamic computations practical. The Numerical Aerodynamic Simulation Facility should be used to provide a tool for designing better aerospace vehicles while at the same time reducing development costs by performing computations using Navier-Stokes equations solution algorithms and permitting less sophisticated but nevertheless complex calculations to be made efficiently. Configuration definition procedures and data output formats can probably best be defined in cooperation with industry, therefore, the computer should handle many remote terminals efficiently. The capability of transferring data to and from other computers needs to be provided. Because of the significant amount of input and output associated with 3-D viscous flow calculations and because of the exceedingly fast computation speed envisioned for the computer, special attention should be paid to providing rapid, diversified, and efficient input and output.

Size-Dependent Surface Energy Density of Spherical Face-Centered-Cubic Metallic Nanoparticles.

PubMed

Wei, Yaochi; Chen, Shaohua

2015-12-01

The surface energy density of nano-sized elements exhibits a significantly size-dependent behavior. Spherical nanoparticle, as an important element in nano-devices and nano-composites, has attracted many interesting studies on size effect, most of which are molecular dynamics (MD) simulations. However, the existing MD calculations yield two opposite size-dependent trends of surface energy density of nanoparticles. In order to clarify such a real underlying problem, atomistic calculations are carried out in the present paper for various spherical face-centered-cubic (fcc) metallic nanoparticles. Both the embedded atom method (EAM) potential and the modified embedded atom method (MEAM) one are adopted. It is found that the size-dependent trend of surface energy density of nanoparticles is not governed by the chosen potential function or variation trend of surface energy, but by the defined radius of spherical nanoparticles in MD models. The finding in the present paper should be helpful for further theoretical studies on surface/interface effect of nanoparticles and nanoparticle-reinforced composites.

Multistage degradation modeling for BLDC motor based on Wiener process

NASA Astrophysics Data System (ADS)

Yuan, Qingyang; Li, Xiaogang; Gao, Yuankai

2018-05-01

Brushless DC motors are widely used, and their working temperatures, regarding as degradation processes, are nonlinear and multistage. It is necessary to establish a nonlinear degradation model. In this research, our study was based on accelerated degradation data of motors, which are their working temperatures. A multistage Wiener model was established by using the transition function to modify linear model. The normal weighted average filter (Gauss filter) was used to improve the results of estimation for the model parameters. Then, to maximize likelihood function for parameter estimation, we used numerical optimization method- the simplex method for cycle calculation. Finally, the modeling results show that the degradation mechanism changes during the degradation of the motor with high speed. The effectiveness and rationality of model are verified by comparison of the life distribution with widely used nonlinear Wiener model, as well as a comparison of QQ plots for residual. Finally, predictions for motor life are gained by life distributions in different times calculated by multistage model.

Description of ground and excited electronic states by ensemble density functional method with extended active space

DOE PAGES

Filatov, Michael; Martínez, Todd J.; Kim, Kwang S.

2017-08-14

An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units.We demonstrate that the newmethod correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated withmore » π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena.« less

Description of ground and excited electronic states by ensemble density functional method with extended active space

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

Filatov, Michael; Martínez, Todd J.; Kim, Kwang S.

An extended variant of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, the REKS(4,4) method, designed to describe the ground electronic states of strongly multireference systems is modified to enable calculation of excited states within the time-independent variational formalism. The new method, the state-interaction state-averaged REKS(4,4), i.e., SI-SA-REKS(4,4), is capable of describing several excited states of a molecule involving double bond cleavage, polyradical character, or multiple chromophoric units.We demonstrate that the newmethod correctly describes the ground and the lowest singlet excited states of a molecule (ethylene) undergoing double bond cleavage. The applicability of the new method for excitonic states is illustrated withmore » π stacked ethylene and tetracene dimers. We conclude that the new method can describe a wide range of multireference phenomena.« less

Real-Time Nanoscopy by Using Blinking Enhanced Quantum Dots

PubMed Central

Watanabe, Tomonobu M.; Fukui, Shingo; Jin, Takashi; Fujii, Fumihiko; Yanagida, Toshio

2010-01-01

Superresolution optical microscopy (nanoscopy) is of current interest in many biological fields. Superresolution optical fluctuation imaging, which utilizes higher-order cumulant of fluorescence temporal fluctuations, is an excellent method for nanoscopy, as it requires neither complicated optics nor illuminations. However, it does need an impractical number of images for real-time observation. Here, we achieved real-time nanoscopy by modifying superresolution optical fluctuation imaging and enhancing the fluctuation of quantum dots. Our developed quantum dots have higher blinking than commercially available ones. The fluctuation of the blinking improved the resolution when using a variance calculation for each pixel instead of a cumulant calculation. This enabled us to obtain microscopic images with 90-nm and 80-ms spatial-temporal resolution by using a conventional fluorescence microscope without any optics or devices. PMID:20923631

Evaluating the Laplace pressure of water nanodroplets from simulations

NASA Astrophysics Data System (ADS)

Malek, Shahrazad M. A.; Sciortino, Francesco; Poole, Peter H.; Saika-Voivod, Ivan

2018-04-01

We calculate the components of the microscopic pressure tensor as a function of radial distance r from the centre of a spherical water droplet, modelled using the TIP4P/2005 potential. To do so, we modify a coarse-graining method for calculating the microscopic pressure (Ikeshoji et al 2003 Mol. Simul. 29 101) in order to apply it to a rigid molecular model of water. As test cases, we study nanodroplets ranging in size from 776 to 2880 molecules at 220 K. Beneath a surface region comprising approximately two molecular layers, the pressure tensor becomes approximately isotropic and constant with r. We find that the dependence of the pressure on droplet radius is that expected from the Young-Laplace equation, despite the small size of the droplets.

Atomic rate coefficients in a degenerate plasma

NASA Astrophysics Data System (ADS)

Aslanyan, Valentin; Tallents, Greg

2015-11-01

The electrons in a dense, degenerate plasma follow Fermi-Dirac statistics, which deviate significantly in this regime from the usual Maxwell-Boltzmann approach used by many models. We present methods to calculate the atomic rate coefficients for the Fermi-Dirac distribution and present a comparison of the ionization fraction of carbon calculated using both models. We have found that for densities close to solid, although the discrepancy is small for LTE conditions, there is a large divergence from the ionization fraction by using classical rate coefficients in the presence of strong photoionizing radiation. We have found that using these modified rates and the degenerate heat capacity may affect the time evolution of a plasma subject to extreme ultraviolet and x-ray radiation such as produced in free electron laser irradiation of solid targets.

Mössbauer spectra of iron (III) sulfide particles

NASA Astrophysics Data System (ADS)

Kubono, I.; Nishida, N.; Kobayashi, Y.; Yamada, Y.

2017-11-01

Trivalent iron sulfide (Fe2 S 3) particles were synthesized using a modified polyol method. These particles exhibited a needle-like shape (diameter = 10-50 nm, length = 350-1000 nm) and generated a clear XRD pattern. Mössbauer spectra of the product showed a paramagnetic doublet at room temperature and distributed hyperfine magnetic splitting at low temperature. The Curie temperature of this material was determined to be approximately 60 K. The data suggest that the Fe2 S 3 had a structure similar to that of maghemite ( γ-Fe2 O 3) with a lattice constant of a = 10.6 Å. The XRD pattern calculated from this structure was in agreement with the experimental pattern and the calculated hyperfine magnetic field was also equivalent to that observed in the experimental Mössbauer spectrum.

Modifying scoping codes to accurately calculate TMI-cores with lifetimes greater than 500 effective full-power days

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

Bai, D.; Levine, S.L.; Luoma, J.

1992-01-01

The Three Mile Island unit 1 core reloads have been designed using fast but accurate scoping codes, PSUI-LEOPARD and ADMARC. PSUI-LEOPARD has been normalized to EPRI-CPM2 results and used to calculate the two-group constants, whereas ADMARC is a modern two-dimensional, two-group diffusion theory nodal code. Problems in accuracy were encountered for cycles 8 and higher as the core lifetime was increased beyond 500 effective full-power days. This is because the heavier loaded cores in both {sup 235}U and {sup 10}B have harder neutron spectra, which produces a change in the transport effect in the baffle reflector region, and the burnablemore » poison (BP) simulations were not accurate enough for the cores containing the increased amount of {sup 10}B required in the BP rods. In the authors study, a technique has been developed to take into account the change in the transport effect in the baffle region by modifying the fast neutron diffusion coefficient as a function of cycle length and core exposure or burnup. A more accurate BP simulation method is also developed, using integral transport theory and CPM2 data, to calculate the BP contribution to the equivalent fuel assembly (supercell) two-group constants. The net result is that the accuracy of the scoping codes is as good as that produced by CASMO/SIMULATE or CPM2/SIMULATE when comparing with measured data.« less

Modeling the Nonlinear, Strain Rate Dependent Deformation of Shuttle Leading Edge Materials with Hydrostatic Stress Effects Included

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Carney, Kelly S.

2004-01-01

An analysis method based on a deformation (as opposed to damage) approach has been developed to model the strain rate dependent, nonlinear deformation of woven ceramic matrix composites, such as the Reinforced Carbon Carbon (RCC) material used on the leading edges of the Space Shuttle. In the developed model, the differences in the tension and compression deformation behaviors have also been accounted for. State variable viscoplastic equations originally developed for metals have been modified to analyze the ceramic matrix composites. To account for the tension/compression asymmetry in the material, the effective stress and effective inelastic strain definitions have been modified. The equations have also been modified to account for the fact that in an orthotropic composite the in-plane shear response is independent of the stiffness in the normal directions. The developed equations have been implemented into LS-DYNA through the use of user defined subroutines (UMATs). Several sample qualitative calculations have been conducted, which demonstrate the ability of the model to qualitatively capture the features of the deformation response present in woven ceramic matrix composites.

Study on Synthesis of Thoreau-modified 3, 5-Dimethyl-Thioltoluenediamine Used as Epoxy Resin Curing Agent and Its Performance

NASA Astrophysics Data System (ADS)

Peng, Yongli; Xiao, Wenzheng

2017-06-01

A novel curing agent Thoreau modified 3, 5-Dimethyl-thioltoluenediamine was synthesized and its molecular structure was characterized by FTIR and DSC. The curing kinetics of a high toughness and low volume shrinkage ratio epoxy system (modified DMTDA/DGEBA) was studied by differential scanning calorimetry (DSC) under noni so thermal conditions. The data were fitted to an order model and autocatalytic model respectively. The results indicate that in order model deviates significantly from experimental data. Malik’s method was used to prove that the curing kinetics of the system concerned follow single-step autocatalytic model, and a “single-point model-free” approach was employed to calculate meaningful kinetic parameters. The DSC curves derived from autocatalytic model gave satisfactory agreement with that of experiment in the range 5K/min∼25K/min. As the heating rate increased, the predicted DSC curves deviated from experimental curves, and the total exothermic enthalpy declined owing to the transition of competition relationship between kinetics control and diffusion control.

A voltammetric method for Fe(iii) in blood serum using a screen-printed electrode modified with a Schiff base ionophore.

PubMed

Mittal, Susheel K; Rana, Sonia; Kaur, Navneet; Banks, Craig E

2018-05-23

Herein, a potent electrochemical ionophore (SMS-2) based on a Schiff base has been used for the modification of a screen-printed electrode (SPE). The modified disposable electrode can selectively detect ferric ions in an aqueous medium. Redox behavior of the proposed strip was characterized using cyclic voltammetry (CV) and differential pulse voltammetry (DPV). Incorporation of the ligand in the ink of the SPE enhanced the analytical performance of the electrode, and its surface modification was confirmed by SEM and EDX analysis. Shifting/quenching of the cathodic peak potential of the ionophore after binding with Fe(iii) ions was used to detect and measure the ferric ion concentration. This sensor can identify Fe(iii) in the detection range from 0.625 μM to 7.5 μM. The modified SPE can selectively detect ferric ions in the presence of many other interfering ions and has been successfully used to determine the Fe(iii) content in blood serum samples. The metal-ionophore complex structure was optimized using DFT calculations to study the energetics of the metal-ionophore interactions.

Linear Discriminant Analysis for the in Silico Discovery of Mechanism-Based Reversible Covalent Inhibitors of a Serine Protease: Application of Hydration Thermodynamics Analysis and Semi-empirical Molecular Orbital Calculation.

PubMed

Masuda, Yosuke; Yoshida, Tomoki; Yamaotsu, Noriyuki; Hirono, Shuichi

2018-01-01

We recently reported that the Gibbs free energy of hydrolytic water molecules (ΔG wat ) in acyl-trypsin intermediates calculated by hydration thermodynamics analysis could be a useful metric for estimating the catalytic rate constants (k cat ) of mechanism-based reversible covalent inhibitors. For thorough evaluation, the proposed method was tested with an increased number of covalent ligands that have no corresponding crystal structures. After modeling acyl-trypsin intermediate structures using flexible molecular superposition, ΔG wat values were calculated according to the proposed method. The orbital energies of antibonding π* molecular orbitals (MOs) of carbonyl C=O in covalently modified catalytic serine (E orb ) were also calculated by semi-empirical MO calculations. Then, linear discriminant analysis (LDA) was performed to build a model that can discriminate covalent inhibitor candidates from substrate-like ligands using ΔG wat and E orb . The model was built using a training set (10 compounds) and then validated by a test set (4 compounds). As a result, the training set and test set ligands were perfectly discriminated by the model. Hydrolysis was slower when (1) the hydrolytic water molecule has lower ΔG wat ; (2) the covalent ligand presents higher E orb (higher reaction barrier). Results also showed that the entropic term of hydrolytic water molecule (-TΔS wat ) could be used for estimating k cat and for covalent inhibitor optimization; when the rotational freedom of the hydrolytic water molecule is limited, the chance for favorable interaction with the electrophilic acyl group would also be limited. The method proposed in this study would be useful for screening and optimizing the mechanism-based reversible covalent inhibitors.

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

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

Geslot, Benoit; Pepino, Alexandra; Blaise, Patrick

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

Burden Calculator: a simple and open analytical tool for estimating the population burden of injuries.

PubMed

Bhalla, Kavi; Harrison, James E

2016-04-01

Burden of disease and injury methods can be used to summarise and compare the effects of conditions in terms of disability-adjusted life years (DALYs). Burden estimation methods are not inherently complex. However, as commonly implemented, the methods include complex modelling and estimation. To provide a simple and open-source software tool that allows estimation of incidence-DALYs due to injury, given data on incidence of deaths and non-fatal injuries. The tool includes a default set of estimation parameters, which can be replaced by users. The tool was written in Microsoft Excel. All calculations and values can be seen and altered by users. The parameter sets currently used in the tool are based on published sources. The tool is available without charge online at http://calculator.globalburdenofinjuries.org. To use the tool with the supplied parameter sets, users need to only paste a table of population and injury case data organised by age, sex and external cause of injury into a specified location in the tool. Estimated DALYs can be read or copied from tables and figures in another part of the tool. In some contexts, a simple and user-modifiable burden calculator may be preferable to undertaking a more complex study to estimate the burden of disease. The tool and the parameter sets required for its use can be improved by user innovation, by studies comparing DALYs estimates calculated in this way and in other ways, and by shared experience of its use. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

On the use of the exact exchange optimized effective potential method for static response properties

NASA Astrophysics Data System (ADS)

Krykunov, Mykhaylo; Ziegler, Tom

In the present work, we question the notion that the modified Kohn-Sham orbital energies and smaller HOMO-LUMO gaps, produced from the exact exchange optimized effective potential (EXX-OEP) method, might significantly improve the paramagnetic contribution to the NMR chemical shifts compared with the regular Hartree-Fock (HF) scheme. First of all, it is shown analytically that if there is such a local potential that produces the HF energy, and the Kohn-Sham orbitals are obtained as a result of separate rotations of the occupied and virtual HF orbitals, any static magnetic property obtained from the coupled perturbed HF method will be identical to that obtained from the EXX-OEP approach. In fact the EXX-OEP method is equivalent to the improved virtual orbitals (IVO) scheme in which the energies of the virtual orbitals are modified by an effective potential. It is shown that the IVO procedure leaves static response properties unchanged. To test our analysis numerically we have employed several variants of the EXX-OEP method, based on the expansion of the local exchange potential into a linear combination of fit functions. The different EXX-OEP schemes have been used to calculate the NMR chemical shifts for a set of small molecules containing C, H, N, O, and F atoms. Comparison of the deviation between experimental and calculated chemical shifts from the HF, the EXX-OEP, and the common energy denominator approximation (CEDA) approximation to the EXX-OEP methods has shown that for carbon, hydrogen, and fluorine the EXX-OEP methods do not yield any improvement over the HF method. For nitrogen and oxygen we have found that the EXX-OEP performs better than the HF method. However, in the limit of infinite fit basis set and, as a consequence of it, a perfect fit of the HF potential the EXX-OEP and the HF methods would afford the same chemical shifts according to our theoretical analysis. Unfortunately, without a perfect fit the chemical shifts from the EXX-OEP method strongly depend on the fit convergence. In our opinion, the EXX-OEP method should not be used for response properties as it is numerically unstable. Thus, any apparent improvement of the EXX-OEP method over the HF scheme for a finite fit basis set must be considered spurious.

Unified aeroacoustics analysis for high speed turboprop aerodynamics and noise. Volume 4: Computer user's manual for UAAP turboprop aeroacoustic code

NASA Astrophysics Data System (ADS)

Menthe, R. W.; McColgan, C. J.; Ladden, R. M.

1991-05-01

The Unified AeroAcoustic Program (UAAP) code calculates the airloads on a single rotation prop-fan, or propeller, and couples these airloads with an acoustic radiation theory, to provide estimates of near-field or far-field noise levels. The steady airloads can also be used to calculate the nonuniform velocity components in the propeller wake. The airloads are calculated using a three dimensional compressible panel method which considers the effects of thin, cambered, multiple blades which may be highly swept. These airloads may be either steady or unsteady. The acoustic model uses the blade thickness distribution and the steady or unsteady aerodynamic loads to calculate the acoustic radiation. The users manual for the UAAP code is divided into five sections: general code description; input description; output description; system description; and error codes. The user must have access to IMSL10 libraries (MATH and SFUN) for numerous calls made for Bessel functions and matrix inversion. For plotted output users must modify the dummy calls to plotting routines included in the code to system-specific calls appropriate to the user's installation.

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

Unified aeroacoustics analysis for high speed turboprop aerodynamics and noise. Volume 4: Computer user's manual for UAAP turboprop aeroacoustic code

NASA Technical Reports Server (NTRS)

Menthe, R. W.; Mccolgan, C. J.; Ladden, R. M.

1991-01-01

The Unified AeroAcoustic Program (UAAP) code calculates the airloads on a single rotation prop-fan, or propeller, and couples these airloads with an acoustic radiation theory, to provide estimates of near-field or far-field noise levels. The steady airloads can also be used to calculate the nonuniform velocity components in the propeller wake. The airloads are calculated using a three dimensional compressible panel method which considers the effects of thin, cambered, multiple blades which may be highly swept. These airloads may be either steady or unsteady. The acoustic model uses the blade thickness distribution and the steady or unsteady aerodynamic loads to calculate the acoustic radiation. The users manual for the UAAP code is divided into five sections: general code description; input description; output description; system description; and error codes. The user must have access to IMSL10 libraries (MATH and SFUN) for numerous calls made for Bessel functions and matrix inversion. For plotted output users must modify the dummy calls to plotting routines included in the code to system-specific calls appropriate to the user's installation.

125Te NMR shielding and optoelectronic spectra in XTe3O8 (X = Ti, Zr, Sn and Hf) compounds: Ab initio calculations

NASA Astrophysics Data System (ADS)

Bashi, M.; Rahnamaye Aliabad, H. A.; Mowlavi, A. A.; Ahmad, Iftikhar

2017-11-01

We have calculated the NMR shielding, structural properties and optoelectronic spectra of XTe3O8 (X = Ti, Zr, Sn and Hf) compounds. The full potential linearized augmented plane wave (FP-LAPW) method and the modified Becke-Johnson (mBJ) are used by density functional theory schemes. The calculated shielding and measured shifts are arranged in a straight line and the tensors of magnetic shielding have a low symmetry and the shielding along the x direction is greater than the y and z directions. Obtained results show that the X ions have the most important influence on the 125Te chemical shift. Calculated chemical shielding components (σii) decrease from Ti to Sn then increases from Sn to Hf so that these behaviors are vice versa for 125Te isotropic chemical shift (δiso). Density of states spectra show that the X-p and d states play key role in the optical and NMR calculations. Optical results illustrate that there is a direct relation between the chemical shielding components for Te atom and the static dielectric function, refractive index and Plasmon energies.

Algorithms and physical parameters involved in the calculation of model stellar atmospheres

NASA Astrophysics Data System (ADS)

Merlo, D. C.

This contribution summarizes the Doctoral Thesis presented at Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba for the degree of PhD in Astronomy. We analyze some algorithms and physical parameters involved in the calculation of model stellar atmospheres, such as atomic partition functions, functional relations connecting gaseous and electronic pressure, molecular formation, temperature distribution, chemical compositions, Gaunt factors, atomic cross-sections and scattering sources, as well as computational codes for calculating models. Special attention is paid to the integration of hydrostatic equation. We compare our results with those obtained by other authors, finding reasonable agreement. We make efforts on the implementation of methods that modify the originally adopted temperature distribution in the atmosphere, in order to obtain constant energy flux throughout. We find limitations and we correct numerical instabilities. We integrate the transfer equation solving directly the integral equation involving the source function. As a by-product, we calculate updated atomic partition functions of the light elements. Also, we discuss and enumerate carefully selected formulae for the monochromatic absorption and dispersion of some atomic and molecular species. Finally, we obtain a flexible code to calculate model stellar atmospheres.

Combination process method of lactic acid hydrolysis and hydrogen peroxide oxidation for cassava starch modification

NASA Astrophysics Data System (ADS)

Sumardiono, Siswo; Pudjihastuti, Isti; Budiyono, Hartanto, Hansen; Sophiana, Intan Clarissa

2017-05-01

Indonesia is one of the world's largest wheat importer, some research are conducted to find other carbohydrate sources which can replace wheat. Cassava is very easy to find and grown in tropical climates especially Indonesia. The research is focused on cassava starch modification as a substitute for wheat flour in order to reduce consumption of wheat flour. The aim of this research is to assess the effect of temperature, pH, and the concentration of H2O2 in modifying cassava starch which. The combination methods are lactic acid hydroxylation and hydrogen peroxide oxidation to improve baking expansion. The carboxyl group, carbonyl group, swelling power, starch solubility, and baking expansion of starch are analized and calculated. Results showed that the modified cassava starch can substitute wheat flour with optimum conditions process at a concentration of H2O2 is 1.5% w/w, oxidation temperature is 50°C, and pH is 3 by the value of swelling power is 6.82%, solubility is 0.02%, and baking expansion is 7.2 cm3/gram.

Au-Ge MEAM potential fitted to the binary phase diagram

NASA Astrophysics Data System (ADS)

Wang, Yanming; Santana, Adriano; Cai, Wei

2017-02-01

We have developed a modified embedded atom method potential for the gold-germanium (Au-Ge) binary system that is fitted to the experimental binary phase diagram. The phase diagram is obtained from the common tangent construction of the free energy curves calculated by the adiabatic switching method. While maintaining the accuracy of the melting points of pure Au and Ge, this potential reproduces the eutectic temperature, eutectic composition and the solubility of Ge in solid Au, all in good agreement with the experimental values. To demonstrate the self-consistency of the potential, we performed benchmark molecular dynamics simulations of Ge crystal growth and etching in contact with a Au-Ge liquid alloy.

SPAR-H Step-by-Step Guidance

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

W. J. Galyean; A. M. Whaley; D. L. Kelly

This guide provides step-by-step guidance on the use of the SPAR-H method for quantifying Human Failure Events (HFEs). This guide is intended to be used with the worksheets provided in: 'The SPAR-H Human Reliability Analysis Method,' NUREG/CR-6883, dated August 2005. Each step in the process of producing a Human Error Probability (HEP) is discussed. These steps are: Step-1, Categorizing the HFE as Diagnosis and/or Action; Step-2, Rate the Performance Shaping Factors; Step-3, Calculate PSF-Modified HEP; Step-4, Accounting for Dependence, and; Step-5, Minimum Value Cutoff. The discussions on dependence are extensive and include an appendix that describes insights obtained from themore » psychology literature.« less

An implict LU scheme for the Euler equations applied to arbitrary cascades. [new method of factoring

NASA Technical Reports Server (NTRS)

Buratynski, E. K.; Caughey, D. A.

1984-01-01

An implicit scheme for solving the Euler equations is derived and demonstrated. The alternating-direction implicit (ADI) technique is modified, using two implicit-operator factors corresponding to lower-block-diagonal (L) or upper-block-diagonal (U) algebraic systems which can be easily inverted. The resulting LU scheme is implemented in finite-volume mode and applied to 2D subsonic and transonic cascade flows with differing degrees of geometric complexity. The results are presented graphically and found to be in good agreement with those of other numerical and analytical approaches. The LU method is also 2.0-3.4 times faster than ADI, suggesting its value in calculating 3D problems.

Thermoluminescence glow curve analysis and CGCD method for erbium doped CaZrO{sub 3} phosphor

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

Tiwari, Ratnesh, E-mail: 31rati@gmail.com; Chopra, Seema

2016-05-06

The manuscript report the synthesis, thermoluminescence study at fixed concentration of Er{sup 3+} (1 mol%) doped CaZrO{sub 3} phosphor. The phosphors were prepared by modified solid state reaction method. The powder sample was characterized by thermoluminescence (TL) glow curve analysis. In TL glow curve the optimized concentration in 1mol% for UV irradiated sample. The kinetic parameters were calculated by computerized glow curve deconvolution (CGCD) techniaue. Trapping parameters gives the information of dosimetry loss in prepared phosphor and its usability in environmental monitoring and for personal monitoring. CGCD is the advance tool for analysis of complicated TL glow curves.

Indirect spectrophotometric determination of traces of bromide in water

USGS Publications Warehouse

Fishman, M. J.; Skougstad, M.W.

1963-01-01

A rapid, accurate, and sensitive indirect spectrophotometric method for the determination of bromide in natural waters is based on the catalytic effect of bromide on the oxidation of iodine to iodate by potassium permanganate in sulfuric acid solution. The method is applicable to concentrations ranging from 1 to 100 ??g. of bromide per liter, but may be modified to extend the concentration range. Most ions commonly occurring in water do not interfere. The standard deviation is 2.9 at bromide concentrations of 100 ??g. per liter and less at lower concentrations. The determination of bromide in samples containing known added amounts gave values ranging from 99 to 105% of the concentration calculated to be present.

An Analysis of the Effects of Chip-groove Geometry on Machining Performance Using Finite Element Methods

NASA Astrophysics Data System (ADS)

Ee, K. C.; Dillon, O. W.; Jawahir, I. S.

2004-06-01

This paper discusses the influence of major chip-groove parameters of a cutting tool on the chip formation process in orthogonal machining using finite element (FE) methods. In the FE formulation, a thermal elastic-viscoplastic material model is used together with a modified Johnson-Cook material law for the flow stress. The chip back-flow angle and the chip up-curl radius are calculated for a range of cutting conditions by varying the chip-groove parameters. The analysis provides greater understanding of the effectiveness of chip-groove configurations and points a way to correlate cutting conditions with tool-wear when machining with a grooved cutting tool.

Optical trapping forces of a focused azimuthally polarized Bessel-Gaussian beam on a double-layered sphere

NASA Astrophysics Data System (ADS)

Wu, F. P.; Zhang, B.; Liu, Z. L.; Tang, Y.; Zhang, N.

2017-12-01

We calculate the trapping forces exerted by a highly focused Bessel-Gaussian beam on a double-layered sphere by means of vector diffraction integral, T-matrix method and Maxwell stress tensor integral. The Bessel-Gaussian beam is azimuthally polarized. Numerical results predicate that the double-layered sphere with air core can be stably trapped in three-dimensions. The trapping forces and efficiencies are dependent on the refraction index and size of the inner core. The trapping efficiency can be optimized by choosing the refraction indices of the inner core and outer layer. Our computational method can be easily modified for other laser beams and particles with arbitrary geometries and multilayers.

Electronic and optical properties of GaN/AlN quantum dots with adjacent threading dislocations

NASA Astrophysics Data System (ADS)

Ye, Han; Lu, Peng-Fei; Yu, Zhong-Yuan; Yao, Wen-Jie; Chen, Zhi-Hui; Jia, Bo-Yong; Liu, Yu-Min

2010-04-01

We present a theory to simulate a coherent GaN QD with an adjacent pure edge threading dislocation by using a finite element method. The piezoelectric effects and the strain modified band edges are investigated in the framework of multi-band k · p theory to calculate the electron and the heavy hole energy levels. The linear optical absorption coefficients corresponding to the interband ground state transition are obtained via the density matrix approach and perturbation expansion method. The results indicate that the strain distribution of the threading dislocation affects the electronic structure. Moreover, the ground state transition behaviour is also influenced by the position of the adjacent threading dislocation.

Dose calculation for electron therapy using an improved LBR method.

PubMed

Gebreamlak, Wondesen T; Tedeschi, David J; Alkhatib, Hassaan A

2013-07-01

To calculate the percentage depth dose (PDD) of any irregularly shaped electron beam using a modified lateral build-up ratio (LBR) method. Percentage depth dose curves were measured using 6, 9, 12, and 15 MeV electron beam energies for applicator cone sizes of 6 × 6, 10 × 10, 14 × 14, and 20 × 20 cm(2). Circular cutouts for each cone were prepared from 2.0 cm diameter to the maximum possible size for each cone. In addition, three irregular cutouts were prepared. The LBR for each circular cutout was calculated from the measured PDD curve using the open field of the 14 × 14 cm(2) cone as the reference field. Using the LBR values and the radius of the circular cutouts, the corresponding lateral spread parameter [σR(z)] of the electron shower was calculated. Unlike the commonly accepted assumption that σR(z) is independent of cutout size, it is shown that its value increases linearly with circular cutout size (R). Using this characteristic of the lateral spread parameter, the PDD curves of irregularly shaped cutouts were calculated. Finally, the calculated PDD curves were compared with measured PDD curves. In this research, it is shown that the lateral spread parameter σR(z) increases with cutout size. For radii of circular cutout sizes up to the equilibrium range of the electron beam, the increase of σR(z) with the cutout size is linear. The percentage difference of the calculated PDD curve from the measured PDD data for irregularly shaped cutouts was under 1.0% in the region between the surface and therapeutic range of the electron beam. Similar results were obtained for four electron beam energies (6, 9, 12, and 15 MeV).