An Efficient Statistical Method to Compute Molecular Collisional Rate Coefficients

NASA Astrophysics Data System (ADS)

Loreau, Jérôme; Lique, François; Faure, Alexandre

2018-01-01

Our knowledge about the “cold” universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires the availability of collisional rate coefficients with the main colliding partners over the temperature range ∼10–1000 K. These rate coefficients are notoriously difficult to measure and expensive to compute. In particular, very few reliable collisional data exist for inelastic collisions involving reactive radicals or ions. In this Letter, we explore the use of a fast quantum statistical method to determine molecular collisional excitation rate coefficients. The method is benchmarked against accurate (but costly) rigid-rotor close-coupling calculations. For collisions proceeding through the formation of a strongly bound complex, the method is found to be highly satisfactory up to room temperature. Its accuracy decreases with decreasing potential well depth and with increasing temperature, as expected. This new method opens the way to the determination of accurate inelastic collisional data involving key reactive species such as {{{H}}}3+, H2O+, and H3O+ for which exact quantum calculations are currently not feasible.

The role of intra-NAPL diffusion on mass transfer from MGP residuals

NASA Astrophysics Data System (ADS)

Shafieiyoun, Saeid; Thomson, Neil R.

2018-06-01

An experimental and computational study was performed to investigate the role of multi-component intra-NAPL diffusion on NAPL-water mass transfer. Molecular weight and the NAPL component concentrations were determined to be the most important parameters affecting intra-NAPL diffusion coefficients. Four NAPLs with different viscosities but the same quantified mass were simulated. For a spherical NAPL body, a combination of NAPL properties and interphase mass transfer rate can result in internal diffusion limitations. When the main intra-NAPL diffusion coefficients are in the range of self-diffusion coefficients (10-5 to 10-6 cm2/s), dissolution is not limited by internal diffusion except for high mass transfer rate coefficients (>180 cm/day). For a complex and relatively high viscous NAPL (>50 g/(cm s)), smaller intra-NAPL diffusion coefficients (<10-8) are expected and even low mass transfer rate coefficients ( 6 cm/day) can result in diffusion-limited dissolution.

Development of a model and computer code to describe solar grade silicon production processes. [phase changes in chemical reactors

NASA Technical Reports Server (NTRS)

Gould, R. K.

1978-01-01

Mechanisms for the SiCl4/Na and SiF4/Na reaction systems were examined. Reaction schemes which include 25 elementary reactions were formulated for each system and run to test the sensitivity of the computed concentration and temperature profiles to the values given estimated rate coefficients. It was found that, for SiCl4/Na, the rate of production of free Si is largely mixing-limited for reasonable rate coefficient estimates. For the SiF4/Na system the results indicate that the endothermicities of many of the reactions involved in producing Si from SiF4/Na cause this system to be chemistry-limited rather than mixing-limited.

Permeability of model porous medium formed by random discs

NASA Astrophysics Data System (ADS)

Gubaidullin, A. A.; Gubkin, A. S.; Igoshin, D. E.; Ignatev, P. A.

2018-03-01

Two-dimension model of the porous medium with skeleton of randomly located overlapping discs is proposed. The geometry and computational grid are built in open package Salome. Flow of Newtonian liquid in longitudinal and transverse directions is calculated and its flow rate is defined. The numerical solution of the Navier-Stokes equations for a given pressure drop at the boundaries of the area is realized in the open package OpenFOAM. Calculated value of flow rate is used for defining of permeability coefficient on the base of Darcy law. For evaluating of representativeness of computational domain the permeability coefficients in longitudinal and transverse directions are compered.

Inference of reaction rate parameters based on summary statistics from experiments

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

Khalil, Mohammad; Chowdhary, Kamaljit Singh; Safta, Cosmin

Here, we present the results of an application of Bayesian inference and maximum entropy methods for the estimation of the joint probability density for the Arrhenius rate para meters of the rate coefficient of the H 2/O 2-mechanism chain branching reaction H + O 2 → OH + O. Available published data is in the form of summary statistics in terms of nominal values and error bars of the rate coefficient of this reaction at a number of temperature values obtained from shock-tube experiments. Our approach relies on generating data, in this case OH concentration profiles, consistent with the givenmore » summary statistics, using Approximate Bayesian Computation methods and a Markov Chain Monte Carlo procedure. The approach permits the forward propagation of parametric uncertainty through the computational model in a manner that is consistent with the published statistics. A consensus joint posterior on the parameters is obtained by pooling the posterior parameter densities given each consistent data set. To expedite this process, we construct efficient surrogates for the OH concentration using a combination of Pad'e and polynomial approximants. These surrogate models adequately represent forward model observables and their dependence on input parameters and are computationally efficient to allow their use in the Bayesian inference procedure. We also utilize Gauss-Hermite quadrature with Gaussian proposal probability density functions for moment computation resulting in orders of magnitude speedup in data likelihood evaluation. Despite the strong non-linearity in the model, the consistent data sets all res ult in nearly Gaussian conditional parameter probability density functions. The technique also accounts for nuisance parameters in the form of Arrhenius parameters of other rate coefficients with prescribed uncertainty. The resulting pooled parameter probability density function is propagated through stoichiometric hydrogen-air auto-ignition computations to illustrate the need to account for correlation among the Arrhenius rate parameters of one reaction and across rate parameters of different reactions.« less

Inference of reaction rate parameters based on summary statistics from experiments

DOE PAGES

Khalil, Mohammad; Chowdhary, Kamaljit Singh; Safta, Cosmin; ...

2016-10-15

Here, we present the results of an application of Bayesian inference and maximum entropy methods for the estimation of the joint probability density for the Arrhenius rate para meters of the rate coefficient of the H 2/O 2-mechanism chain branching reaction H + O 2 → OH + O. Available published data is in the form of summary statistics in terms of nominal values and error bars of the rate coefficient of this reaction at a number of temperature values obtained from shock-tube experiments. Our approach relies on generating data, in this case OH concentration profiles, consistent with the givenmore » summary statistics, using Approximate Bayesian Computation methods and a Markov Chain Monte Carlo procedure. The approach permits the forward propagation of parametric uncertainty through the computational model in a manner that is consistent with the published statistics. A consensus joint posterior on the parameters is obtained by pooling the posterior parameter densities given each consistent data set. To expedite this process, we construct efficient surrogates for the OH concentration using a combination of Pad'e and polynomial approximants. These surrogate models adequately represent forward model observables and their dependence on input parameters and are computationally efficient to allow their use in the Bayesian inference procedure. We also utilize Gauss-Hermite quadrature with Gaussian proposal probability density functions for moment computation resulting in orders of magnitude speedup in data likelihood evaluation. Despite the strong non-linearity in the model, the consistent data sets all res ult in nearly Gaussian conditional parameter probability density functions. The technique also accounts for nuisance parameters in the form of Arrhenius parameters of other rate coefficients with prescribed uncertainty. The resulting pooled parameter probability density function is propagated through stoichiometric hydrogen-air auto-ignition computations to illustrate the need to account for correlation among the Arrhenius rate parameters of one reaction and across rate parameters of different reactions.« less

Rate Constants for Fine-Structure Excitations in O - H Collisions with Error Bars Obtained by Machine Learning

NASA Astrophysics Data System (ADS)

Vieira, Daniel; Krems, Roman

2017-04-01

Fine-structure transitions in collisions of O(3Pj) with atomic hydrogen are an important cooling mechanism in the interstellar medium; knowledge of the rate coefficients for these transitions has a wide range of astrophysical applications. The accuracy of the theoretical calculation is limited by inaccuracy in the ab initio interaction potentials used in the coupled-channel quantum scattering calculations from which the rate coefficients can be obtained. In this work we use the latest ab initio results for the O(3Pj) + H interaction potentials to improve on previous calculations of the rate coefficients. We further present a machine-learning technique based on Gaussian Process regression to determine the sensitivity of the rate coefficients to variations of the underlying adiabatic interaction potentials. To account for the inaccuracy inherent in the ab initio calculations we compute error bars for the rate coefficients corresponding to 20% variation in each of the interaction potentials. We obtain these error bars by fitting a Gaussian Process model to a data set of potential curves and rate constants. We use the fitted model to do sensitivity analysis, determining the relative importance of individual adiabatic potential curves to a given fine-structure transition. NSERC.

Detailed mechanism for oxidation of benzene

NASA Technical Reports Server (NTRS)

Bittker, David A.

1990-01-01

A detailed mechanism for the oxidation of benzene is presented and used to compute experimentally obtained concentration profiles and ignition delay times over a wide range of equivalence ratio and temperature. The computed results agree qualitatively with all the experimental trends. Quantitative agreement is obtained with several of the composition profiles and for the temperature dependence of the ignition delay times. There are indications, however, that some important reactions are as yet undiscovered in this mechanism. Recent literature expressions have been used for the rate coefficients of most important reactions, except for some involving phenol. The discrepancy between the phenol pyrolysis rate coefficient used in this work and a recent literature expression remains to be explained.

Bulk-Flow Analysis of Hybrid Thrust Bearings for Advanced Cryogenic Turbopumps

NASA Technical Reports Server (NTRS)

SanAndres, Luis

1998-01-01

A bulk-flow analysis and computer program for prediction of the static load performance and dynamic force coefficients of angled injection, orifice-compensated hydrostatic/hydrodynamic thrust bearings have been completed. The product of the research is an efficient computational tool for the design of high-speed thrust bearings for cryogenic fluid turbopumps. The study addresses the needs of a growing technology that requires of reliable fluid film bearings to provide the maximum operating life with optimum controllable rotordynamic characteristics at the lowest cost. The motion of a cryogenic fluid on the thin film lands of a thrust bearing is governed by a set of bulk-flow mass and momentum conservation and energy transport equations. Mass flow conservation and a simple model for momentum transport within the hydrostatic bearing recesses are also accounted for. The bulk-flow model includes flow turbulence with fluid inertia advection, Coriolis and centrifugal acceleration effects on the bearing recesses and film lands. The cryogenic fluid properties are obtained from realistic thermophysical equations of state. Turbulent bulk-flow shear parameters are based on Hirs' model with Moody's friction factor equations allowing a simple simulation for machined bearing surface roughness. A perturbation analysis leads to zeroth-order nonlinear equations governing the fluid flow for the thrust bearing operating at a static equilibrium position, and first-order linear equations describing the perturbed fluid flow for small amplitude shaft motions in the axial direction. Numerical solution to the zeroth-order flow field equations renders the bearing flow rate, thrust load, drag torque and power dissipation. Solution to the first-order equations determines the axial stiffness, damping and inertia force coefficients. The computational method uses well established algorithms and generic subprograms available from prior developments. The Fortran9O computer program hydrothrust runs on a Windows 95/NT personal computer. The program, help files and examples are licensed by Texas A&M University Technology License Office. The study of the static and dynamic performance of two hydrostatic/hydrodynamic bearings demonstrates the importance of centrifugal and advection fluid inertia effects for operation at high rotational speeds. The first example considers a conceptual hydrostatic thrust bearing for an advanced liquid hydrogen turbopump operating at 170,000 rpm. The large axial stiffness and damping coefficients of the bearing should provide accurate control and axial positioning of the turbopump and also allow for unshrouded impellers, therefore increasing the overall pump efficiency. The second bearing uses a refrigerant R134a, and its application in oil-free air conditioning compressors is of great technological importance and commercial value. The computed predictions reveal that the LH2 bearing load capacity and flow rate increase with the recess pressure (i.e. increasing orifice diameters). The bearing axial stiffness has a maximum for a recess pressure rati of approx. 0.55. while the axial damping coefficient decreases as the recess pressure ratio increases. The computer results from three flow models are compared. These models are a) inertialess, b) fluid inertia at recess edges only, and c) full fluid inertia at both recess edges and film lands. The full inertia model shows the lowest flow rates, axial load capacity and stiffness coefficient but on the other hand renders the largest damping coefficients and inertia coefficients. The most important findings are related to the reduction of the outflow through the inner radius and the appearance of subambient pressures. The performance of the refrigerant hybrid thrust bearing is evaluated at two operating speeds and pressure drops. The computed results are presented in dimensionless form to evidence consistent trends in the bearing performance characteristics. As the applied axial load increases, the bearing film thickness and flow rate decrease while the recess pressure increases. The axial stiffness coefficient shows a maximum for a certain intermediate load while the damping coefficient steadily increases. The computed results evidence the paramount of centrifugal fluid inertia at low recess pressures (i.e. low loads), and where there is actually an inflow through the bearing inner diameter, accompanied by subambient pressures just downstream of the bearing recess edge. These results are solely due to centrifugal fluid inertia and advection transport effects. Recommendations include the extension of the computer program to handle flexure pivot tilting pad hybrid bearings and the ability to calculate moment coefficients for shaft angular misalignments.

Dose estimation for astronauts using dose conversion coefficients calculated with the PHITS code and the ICRP/ICRU adult reference computational phantoms.

PubMed

Sato, Tatsuhiko; Endo, Akira; Sihver, Lembit; Niita, Koji

2011-03-01

Absorbed-dose and dose-equivalent rates for astronauts were estimated by multiplying fluence-to-dose conversion coefficients in the units of Gy.cm(2) and Sv.cm(2), respectively, and cosmic-ray fluxes around spacecrafts in the unit of cm(-2) s(-1). The dose conversion coefficients employed in the calculation were evaluated using the general-purpose particle and heavy ion transport code system PHITS coupled to the male and female adult reference computational phantoms, which were released as a common ICRP/ICRU publication. The cosmic-ray fluxes inside and near to spacecrafts were also calculated by PHITS, using simplified geometries. The accuracy of the obtained absorbed-dose and dose-equivalent rates was verified by various experimental data measured both inside and outside spacecrafts. The calculations quantitatively show that the effective doses for astronauts are significantly greater than their corresponding effective dose equivalents, because of the numerical incompatibility between the radiation quality factors and the radiation weighting factors. These results demonstrate the usefulness of dose conversion coefficients in space dosimetry. © Springer-Verlag 2010

Simplified methods for calculating photodissociation rates

NASA Technical Reports Server (NTRS)

Shimazaki, T.; Ogawa, T.; Farrell, B. C.

1977-01-01

Simplified methods for calculating the transmission of solar UV radiation and the dissociation coefficients of various molecules are compared. A significant difference sometimes appears in calculations of the individual band, but the total transmission and the total dissociation coefficients integrated over the entire SR (solar radiation) band region agree well between the methods. The ambiguities in the solar flux data affect the calculated dissociation coefficients more strongly than does the method. A simpler method is developed for the purpose of reducing the computation time and computer memory size necessary for storing coefficients of the equations. The new method can reduce the computation time by a factor of more than 3 and the memory size by a factor of more than 50 compared with the Hudson-Mahle method, and yet the result agrees within 10 percent (in most cases much less) with the original Hudson-Mahle results, except for H2O and CO2. A revised method is necessary for these two molecules, whose absorption cross sections change very rapidly over the SR band spectral range.

Random walk numerical simulation for hopping transport at finite carrier concentrations: diffusion coefficient and transport energy concept.

PubMed

Gonzalez-Vazquez, J P; Anta, Juan A; Bisquert, Juan

2009-11-28

The random walk numerical simulation (RWNS) method is used to compute diffusion coefficients for hopping transport in a fully disordered medium at finite carrier concentrations. We use Miller-Abrahams jumping rates and an exponential distribution of energies to compute the hopping times in the random walk simulation. The computed diffusion coefficient shows an exponential dependence with respect to Fermi-level and Arrhenius behavior with respect to temperature. This result indicates that there is a well-defined transport level implicit to the system dynamics. To establish the origin of this transport level we construct histograms to monitor the energies of the most visited sites. In addition, we construct "corrected" histograms where backward moves are removed. Since these moves do not contribute to transport, these histograms provide a better estimation of the effective transport level energy. The analysis of this concept in connection with the Fermi-level dependence of the diffusion coefficient and the regime of interest for the functioning of dye-sensitised solar cells is thoroughly discussed.

Potential energy surface and rate coefficients of protonated cyanogen (HNCCN+) induced by collision with helium (He) at low temperature

NASA Astrophysics Data System (ADS)

Bop, Cheikh T.; Faye, N. AB; Hammami, K.

2018-05-01

Nitriles have been identified in space. Accurately modeling their abundance requires calculations of collisional rate coefficients. These data are obtained by first computing potential energy surfaces (PES) and cross-sections using high accurate quantum methods. In this paper, we report the first interaction potential of the HNCCN+-He collisional system along with downward rate coefficients among the 11 lowest rotational levels of HNCCN+. The PES was calculated using the explicitly correlated coupled cluster approach with simple, second and non-iterative triple excitation (CCSD(T)-F12) in conjunction with the augmented-correlation consistent-polarized valence triple zeta (aug-cc-pVTZ) Gaussian basis set. It presents two local minima of ˜283 and ˜136 cm-1, the deeper one is located at R = 9 a0 towards the H end (HeṡṡṡHNCCN+). Using the so-computed PES, we calculated rotational cross-sections of HNCCN+ induced by collision with He for energies ranging up to 500 cm-1 with the exact quantum mechanical close coupling (CC) method. Downward rate coefficients were then worked out by thermally averaging the cross-sections at low temperature (T ≤ 100 K). The discussion on propensity rules showed that the odd Δj transitions were favored. The results obtained in this work may be crucially needed to accurately model the abundance of cyanogen and its protonated form in space.

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface.

PubMed

Li, Jun; Guo, Hua

2018-03-15

Thermal rate coefficients for the title reaction and its various isotopologues are computed using a tunneling-corrected transition-state theory on a global potential energy surface recently developed by fitting a large number of high-level ab initio points. The calculated rate coefficients are found to agree well with the measured ones in a wide temperature range, validating the accuracy of the potential energy surface. Strong non-Arrhenius effects are found at low temperatures. In addition, the calculations reproduced the primary and secondary kinetic isotope effects. These results confirm the strong influence of tunneling to this heavy-light-heavy hydrogen abstraction reaction.

Modeling turbulent/chemistry interactions using assumed pdf methods

NASA Technical Reports Server (NTRS)

Gaffney, R. L, Jr.; White, J. A.; Girimaji, S. S.; Drummond, J. P.

1992-01-01

Two assumed probability density functions (pdfs) are employed for computing the effect of temperature fluctuations on chemical reaction. The pdfs assumed for this purpose are the Gaussian and the beta densities of the first kind. The pdfs are first used in a parametric study to determine the influence of temperature fluctuations on the mean reaction-rate coefficients. Results indicate that temperature fluctuations significantly affect the magnitude of the mean reaction-rate coefficients of some reactions depending on the mean temperature and the intensity of the fluctuations. The pdfs are then tested on a high-speed turbulent reacting mixing layer. Results clearly show a decrease in the ignition delay time due to increases in the magnitude of most of the mean reaction rate coefficients.

Organ and effective dose rate coefficients for submersion exposure in occupational settings

DOE PAGES

Veinot, K. G.; Y-12 National Security Complex, Oak Ridge, TN; Dewji, S. A.; ...

2017-08-24

External dose coefficients for environmental exposure scenarios are often computed using assumption on infinite or semi-infinite radiation sources. For example, in the case of a person standing on contaminated ground, the source is assumed to be distributed at a given depth (or between various depths) and extending outwards to an essentially infinite distance. In the case of exposure to contaminated air, the person is modeled as standing within a cloud of infinite, or semi-infinite, source distribution. However, these scenarios do not mimic common workplace environments where scatter off walls and ceilings may significantly alter the energy spectrum and dose coefficients.more » In this study, dose rate coefficients were calculated using the International Commission on Radiological Protection (ICRP) reference voxel phantoms positioned in rooms of three sizes representing an office, laboratory, and warehouse. For each room size calculations using the reference phantoms were performed for photons, electrons, and positrons as the source particles to derive mono-energetic dose rate coefficients. Since the voxel phantoms lack the resolution to perform dose calculations at the sensitive depth for the skin, a mathematical phantom was developed and calculations were performed in each room size with the three source particle types. Coefficients for the noble gas radionuclides of ICRP Publication 107 (e.g., Ne, Ar, Kr, Xe, and Rn) were generated by folding the corresponding photon, electron, and positron emissions over the mono-energetic dose rate coefficients. Finally, results indicate that the smaller room sizes have a significant impact on the dose rate per unit air concentration compared to the semi-infinite cloud case. For example, for Kr-85 the warehouse dose rate coefficient is 7% higher than the office dose rate coefficient while it is 71% higher for Xe-133.« less

Organ and effective dose rate coefficients for submersion exposure in occupational settings

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

Veinot, K. G.; Y-12 National Security Complex, Oak Ridge, TN; Dewji, S. A.

External dose coefficients for environmental exposure scenarios are often computed using assumption on infinite or semi-infinite radiation sources. For example, in the case of a person standing on contaminated ground, the source is assumed to be distributed at a given depth (or between various depths) and extending outwards to an essentially infinite distance. In the case of exposure to contaminated air, the person is modeled as standing within a cloud of infinite, or semi-infinite, source distribution. However, these scenarios do not mimic common workplace environments where scatter off walls and ceilings may significantly alter the energy spectrum and dose coefficients.more » In this study, dose rate coefficients were calculated using the International Commission on Radiological Protection (ICRP) reference voxel phantoms positioned in rooms of three sizes representing an office, laboratory, and warehouse. For each room size calculations using the reference phantoms were performed for photons, electrons, and positrons as the source particles to derive mono-energetic dose rate coefficients. Since the voxel phantoms lack the resolution to perform dose calculations at the sensitive depth for the skin, a mathematical phantom was developed and calculations were performed in each room size with the three source particle types. Coefficients for the noble gas radionuclides of ICRP Publication 107 (e.g., Ne, Ar, Kr, Xe, and Rn) were generated by folding the corresponding photon, electron, and positron emissions over the mono-energetic dose rate coefficients. Finally, results indicate that the smaller room sizes have a significant impact on the dose rate per unit air concentration compared to the semi-infinite cloud case. For example, for Kr-85 the warehouse dose rate coefficient is 7% higher than the office dose rate coefficient while it is 71% higher for Xe-133.« less

[Surface electromyography signal classification using gray system theory].

PubMed

Xie, Hongbo; Ma, Congbin; Wang, Zhizhong; Huang, Hai

2004-12-01

A new method based on gray correlation was introduced to improve the identification rate in artificial limb. The electromyography (EMG) signal was first transformed into time-frequency domain by wavelet transform. Singular value decomposition (SVD) was then used to extract feature vector from the wavelet coefficient for pattern recognition. The decision was made according to the maximum gray correlation coefficient. Compared with neural network recognition, this robust method has an almost equivalent recognition rate but much lower computation costs and less training samples.

Hyperfine excitation of C2H and C2D by para-H2

NASA Astrophysics Data System (ADS)

Dumouchel, Fabien; Lique, François; Spielfiedel, Annie; Feautrier, Nicole

2017-10-01

The [C2H]/[C2D] abundance ratio is a useful tool to explore the physical and chemical conditions of cold molecular clouds. Hence, an accurate determination of both the C2H and C2D abundances is of fundamental interest. Due to the low density of the interstellar medium, the population of the energy levels of the molecules is not at local thermodynamical equilibrium. Thus, the accurate modelling of the emission spectra requires the calculation of collisional rate coefficients with the most abundant interstellar species. Hence, we provide rate coefficients for the hyperfine excitation of C2H and C2D by para-H2(j=0), the most abundant collisional partner in cold molecular clouds. State-to-state rate coefficients between the lowest levels were computed for temperatures ranging from 5 to 80 K. For both isotopologues, the Δj = ΔF propensity rule is observed. The comparison between C2H and C2D rate coefficients shows that differences by up to a factor of two exist, mainly for Δj = ΔN = 1 transitions. The new rate coefficients will significantly help in the interpretation of recent observed spectra.

The functional correlation between rainfall rate and extinction coefficient for frequencies from 3 to 10 GHz

NASA Technical Reports Server (NTRS)

Jameson, A. R.

1990-01-01

The relationship between the rainfall rate (R) obtained from radiometric brightness temperatures and the extinction coefficient (k sub e) is investigated by computing the values of k sub e over a wide range of rainfall rates, for frequencies from 3 to 25 GHz. The results show that the strength of the relation between the R and the k sub e values exhibits considerable variation for frequencies at this range. Practical suggestions are made concerning the selection of particular frequencies for rain measurements to minimize the error in R determinations.

Electron-impact excitation of diatomic hydride cations II: OH+ and SH+

NASA Astrophysics Data System (ADS)

Hamilton, James R.; Faure, Alexandre; Tennyson, Jonathan

2018-05-01

R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl and sulphanyl ions, OH+ and SH+. Hyperfine resolved rate coefficients are deduced using the infinite-order-sudden approximation. The propensity rule ΔF = Δj = ΔN = ±1 is observed, as is expected for cations with a large dipole moment. A model for OH+ excitation in the Orion Bar photon-dominated region is presented which nicely reproduces Herschel observations for an electron fraction xe = 10-4 and an OH+ column density of 3 × 1013 cm-2. Electron-impact electronic excitation cross-sections and rate coefficients for the ions are also presented.

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

NASA Astrophysics Data System (ADS)

Gao, Connie W.; Allen, Joshua W.; Green, William H.; West, Richard H.

2016-06-01

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involving carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.

Aerodynamic Heating Computations for Projectiles. Volume 1. In-Depth Heat Conduction Modifications to the ABRES Shape Change Code (BRLASCC)

DTIC Science & Technology

1984-06-01

preceding the corresponding pressure group of the surface thermochemistry deck as described below. The temperature entries within each section must be... pressure group the transfer coefficient values will be ordered. Within each transfer coefficient section, ablation rate entries need not he ordered in any...may not exceed 5 (and may be only I); the number of transfer coefficient values in each pressure group may not exceed 5 but may be only 1. If no

User's Manual for FOMOCO Utilities-Force and Moment Computation Tools for Overset Grids

NASA Technical Reports Server (NTRS)

Chan, William M.; Buning, Pieter G.

1996-01-01

In the numerical computations of flows around complex configurations, accurate calculations of force and moment coefficients for aerodynamic surfaces are required. When overset grid methods are used, the surfaces on which force and moment coefficients are sought typically consist of a collection of overlapping surface grids. Direct integration of flow quantities on the overlapping grids would result in the overlapped regions being counted more than once. The FOMOCO Utilities is a software package for computing flow coefficients (force, moment, and mass flow rate) on a collection of overset surfaces with accurate accounting of the overlapped zones. FOMOCO Utilities can be used in stand-alone mode or in conjunction with the Chimera overset grid compressible Navier-Stokes flow solver OVERFLOW. The software package consists of two modules corresponding to a two-step procedure: (1) hybrid surface grid generation (MIXSUR module), and (2) flow quantities integration (OVERINT module). Instructions on how to use this software package are described in this user's manual. Equations used in the flow coefficients calculation are given in Appendix A.

Extracting surface diffusion coefficients from batch adsorption measurement data: application of the classic Langmuir kinetics model.

PubMed

Chu, Khim Hoong

2017-11-09

Surface diffusion coefficients may be estimated by fitting solutions of a diffusion model to batch kinetic data. For non-linear systems, a numerical solution of the diffusion model's governing equations is generally required. We report here the application of the classic Langmuir kinetics model to extract surface diffusion coefficients from batch kinetic data. The use of the Langmuir kinetics model in lieu of the conventional surface diffusion model allows derivation of an analytical expression. The parameter estimation procedure requires determining the Langmuir rate coefficient from which the pertinent surface diffusion coefficient is calculated. Surface diffusion coefficients within the 10 -9 to 10 -6  cm 2 /s range obtained by fitting the Langmuir kinetics model to experimental kinetic data taken from the literature are found to be consistent with the corresponding values obtained from the traditional surface diffusion model. The virtue of this simplified parameter estimation method is that it reduces the computational complexity as the analytical expression involves only an algebraic equation in closed form which is easily evaluated by spreadsheet computation.

Ab Initio Theoretical Studies on the Kinetics of Hydrogen Abstraction Type Reactions of Hydroxyl Radicals with CH3CCl2F and CH3CClF2

NASA Astrophysics Data System (ADS)

Saheb, Vahid; Maleki, Samira

2018-03-01

The hydrogen abstraction reactions from CH3Cl2F (R-141b) and CH3CClF2 (R-142b) by OH radicals are studied theoretically by semi-classical transition state theory. The stationary points for the reactions are located by using KMLYP density functional method along with 6-311++G(2 d,2 p) basis set and MP2 method along with 6-311+G( d, p) basis set. Single-point energy calculations are performed by the CBS-Q and G4 combination methods on the geometries optimized at the KMLYP/6-311++G(2 d,2 p) level of theory. Vibrational anharmonicity coefficients, x ij , which are needed for semi-classical transition state theory calculations, are computed at the KMLYP/6-311++G(2 d,2 p) and MP2/6-311+G( d, p) levels of theory. The computed barrier heights are slightly sensitive to the quantum-chemical method. Thermal rate coefficients are computed over the temperature range from 200 to 2000 K and they are shown to be in accordance with available experimental data. On the basis of the computed rate coefficients, the tropospheric lifetime of the CH3CCl2F and CH3CClF2 are estimated to be about 6.5 and 12.0 years, respectively.

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

PubMed

Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

2014-04-05

The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom. Copyright © 2014 Wiley Periodicals, Inc.

Accelerating activity coefficient calculations using multicore platforms, and profiling the energy use resulting from such calculations.

NASA Astrophysics Data System (ADS)

Topping, David; Alibay, Irfan; Bane, Michael

2017-04-01

To predict the evolving concentration, chemical composition and ability of aerosol particles to act as cloud droplets, we rely on numerical modeling. Mechanistic models attempt to account for the movement of compounds between the gaseous and condensed phases at a molecular level. This 'bottom up' approach is designed to increase our fundamental understanding. However, such models rely on predicting the properties of molecules and subsequent mixtures. For partitioning between the gaseous and condensed phases this includes: saturation vapour pressures; Henrys law coefficients; activity coefficients; diffusion coefficients and reaction rates. Current gas phase chemical mechanisms predict the existence of potentially millions of individual species. Within a dynamic ensemble model, this can often be used as justification for neglecting computationally expensive process descriptions. Indeed, on whether we can quantify the true sensitivity to uncertainties in molecular properties, even at the single aerosol particle level it has been impossible to embed fully coupled representations of process level knowledge with all possible compounds, typically relying on heavily parameterised descriptions. Relying on emerging numerical frameworks, and designed for the changing landscape of high-performance computing (HPC), in this study we focus specifically on the ability to capture activity coefficients in liquid solutions using the UNIFAC method. Activity coefficients are often neglected with the largely untested hypothesis that they are simply too computationally expensive to include in dynamic frameworks. We present results demonstrating increased computational efficiency for a range of typical scenarios, including a profiling of the energy use resulting from reliance on such computations. As the landscape of HPC changes, the latter aspect is important to consider in future applications.

Computational Study of Collisions Between O(3P) and NO(2Pi) at Temperatures Relevant to the Hypersonic Flight Regime

DTIC Science & Technology

2014-10-29

hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O(3P) and NO(2_) are relevant over a wide...hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O(3P) and NO(2) are relevant over a wide...N) is of particular interest since the thermal dissociation threshold for O2 is lower than that for N2 in air. A central question is how

Fine-structure relaxation of O(3P) induced by collisions with He, H and H2

NASA Astrophysics Data System (ADS)

Lique, F.; Kłos, J.; Alexander, M. H.; Le Picard, S. D.; Dagdigian, P. J.

2018-02-01

The excitation of fine-structure levels of O(3P) by collisions is an important cooling process in the interstellar medium (ISM). We investigate here spin-orbit (de-)excitation of O(3Pj, j = 0, 1, 2) induced by collisions with He, H and H2 based on quantum scattering calculations of the relevant rate coefficients in the 10-1000 K temperature range. The underlying potential energy surfaces are derived from highly correlated abinitio calculations. Significant differences were found with the rate coefficients currently used in astrophysical applications. In particular, our new rate coefficients for collisions with H are up to a factor of 5 lower. Radiative transfer computations allow the assessment of the astrophysical impact of these new rate coefficients. In the case of molecular clouds, the new data are found to increase slightly the flux of the 3P1 → 3P2, while decreasing the flux of the 3P0 → 3P1 line. In the case of atomic clouds, the flux of both lines is predicted to decrease. The new rate coefficients are expected to impact significantly the modelling of cooling in astrophysical environments while also allowing new insights into oxygen chemistry in the ISM.

Artificial Neural Networks-Based Software for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters.

PubMed

Liu, Zhijian; Liu, Kejun; Li, Hao; Zhang, Xinyu; Jin, Guangya; Cheng, Kewei

2015-01-01

Measurements of heat collection rate and heat loss coefficient are crucial for the evaluation of in service water-in-glass evacuated tube solar water heaters. However, conventional measurement requires expensive detection devices and undergoes a series of complicated procedures. To simplify the measurement and reduce the cost, software based on artificial neural networks for measuring heat collection rate and heat loss coefficient of water-in-glass evacuated tube solar water heaters was developed. Using multilayer feed-forward neural networks with back-propagation algorithm, we developed and tested our program on the basis of 915 measured samples of water-in-glass evacuated tube solar water heaters. This artificial neural networks-based software program automatically obtained accurate heat collection rate and heat loss coefficient using simply "portable test instruments" acquired parameters, including tube length, number of tubes, tube center distance, heat water mass in tank, collector area, angle between tubes and ground and final temperature. Our results show that this software (on both personal computer and Android platforms) is efficient and convenient to predict the heat collection rate and heat loss coefficient due to it slow root mean square errors in prediction. The software now can be downloaded from http://t.cn/RLPKF08.

A computer program for sample size computations for banding studies

USGS Publications Warehouse

Wilson, K.R.; Nichols, J.D.; Hines, J.E.

1989-01-01

Sample sizes necessary for estimating survival rates of banded birds, adults and young, are derived based on specified levels of precision. The banding study can be new or ongoing. The desired coefficient of variation (CV) for annual survival estimates, the CV for mean annual survival estimates, and the length of the study must be specified to compute sample sizes. A computer program is available for computation of the sample sizes, and a description of the input and output is provided.

Data on inelastic processes in low-energy potassium-hydrogen and rubidium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Yakovleva, S. A.; Barklem, P. S.; Belyaev, A. K.

2018-01-01

Two sets of rate coefficients for low-energy inelastic potassium-hydrogen and rubidium-hydrogen collisions were computed for each collisional system based on two model electronic structure calculations, performed by the quantum asymptotic semi-empirical and the quantum asymptotic linear combinations of atomic orbitals (LCAO) approaches, followed by quantum multichannel calculations for the non-adiabatic nuclear dynamics. The rate coefficients for the charge transfer (mutual neutralization, ion-pair formation), excitation and de-excitation processes are calculated for all transitions between the five lowest lying covalent states and the ionic states for each collisional system for the temperature range 1000-10 000 K. The processes involving higher lying states have extremely low rate coefficients and, hence, are neglected. The two model calculations both single out the same partial processes as having large and moderate rate coefficients. The largest rate coefficients correspond to the mutual neutralization processes into the K(5s 2S) and Rb(4d 2D) final states and at temperature 6000 K have values exceeding 3 × 10-8 cm3 s-1 and 4 × 10-8 cm3 s-1, respectively. It is shown that both the semi-empirical and the LCAO approaches perform equally well on average and that both sets of atomic data have roughly the same accuracy. The processes with large and moderate rate coefficients are likely to be important for non-LTE modelling in atmospheres of F, G and K-stars, especially metal-poor stars.

Rotational excitation of HCN by para- and ortho-H₂.

PubMed

Vera, Mario Hernández; Kalugina, Yulia; Denis-Alpizar, Otoniel; Stoecklin, Thierry; Lique, François

2014-06-14

Rotational excitation of the hydrogen cyanide (HCN) molecule by collisions with para-H2(j = 0, 2) and ortho-H2(j = 1) is investigated at low temperatures using a quantum time independent approach. Both molecules are treated as rigid rotors. The scattering calculations are based on a highly correlated ab initio 4-dimensional (4D) potential energy surface recently published. Rotationally inelastic cross sections among the 13 first rotational levels of HCN were obtained using a pure quantum close coupling approach for total energies up to 1200 cm(-1). The corresponding thermal rate coefficients were computed for temperatures ranging from 5 to 100 K. The HCN rate coefficients are strongly dependent on the rotational level of the H2 molecule. In particular, the rate coefficients for collisions with para-H2(j = 0) are significantly lower than those for collisions with ortho-H2(j = 1) and para-H2(j = 2). Propensity rules in favor of even Δj transitions were found for HCN in collisions with para-H2(j = 0) whereas propensity rules in favor of odd Δj transitions were found for HCN in collisions with H2(j ⩾ 1). The new rate coefficients were compared with previously published HCN-para-H2(j = 0) rate coefficients. Significant differences were found due the inclusion of the H2 rotational structure in the scattering calculations. These new rate coefficients will be crucial to improve the estimation of the HCN abundance in the interstellar medium.

Rapid Acute Dose Assessment Using MCNP6

NASA Astrophysics Data System (ADS)

Owens, Andrew Steven

Acute radiation doses due to physical contact with a high-activity radioactive source have proven to be an occupational hazard. Multiple radiation injuries have been reported due to manipulating a radioactive source with bare hands or by placing a radioactive source inside a shirt or pants pocket. An effort to reconstruct the radiation dose must be performed to properly assess and medically manage the potential biological effects from such doses. Using the reference computational phantoms defined by the International Commission on Radiological Protection (ICRP) and the Monte Carlo N-Particle transport code (MCNP6), dose rate coefficients are calculated to assess doses for common acute doses due to beta and photon radiation sources. The research investigates doses due to having a radioactive source in either a breast pocket or pants back pocket. The dose rate coefficients are calculated for discrete energies and can be used to interpolate for any given energy of photon or beta emission. The dose rate coefficients allow for quick calculation of whole-body dose, organ dose, and/or skin dose if the source, activity, and time of exposure are known. Doses are calculated with the dose rate coefficients and compared to results from the International Atomic Energy Agency (IAEA) reports from accidents that occurred in Gilan, Iran and Yanango, Peru. Skin and organ doses calculated with the dose rate coefficients appear to agree, but there is a large discrepancy when comparing whole-body doses assessed using biodosimetry and whole-body doses assessed using the dose rate coefficients.

Computational flow predictions for hypersonic drag devices

NASA Technical Reports Server (NTRS)

Tokarcik, Susan; Venkatapathy, Ethiraj; Candler, Graham; Palmer, Grant

1991-01-01

The effectiveness of two types of hypersonic decelerators are computationally examined: mechanically deployable flares and inflatable ballutes. CFD is used to predict the flowfield around a solid rocket motor (SRM) with a deployed decelerator. The computations are performed with an ideal gas solver using an effective specific heat ratio of 1.15. The surface pressure coefficients, the drag, and the extent of the compression corner separation zone predicted by the ideal gas solver compare well with those predicted by the nonequilibrium solver. The ideal gas solver is computationally inexpensive and is shown to be well suited for preliminary design studies. The computed solutions are used to determine the size and shape of the decelerator that are required to achieve a drag coefficient of 5 in order to assure that the SRM will splash down in the Pacific Ocean. Heat transfer rates to the SRM and the decelerators are predicted to estimate the amount of thermal protection required.

Measurement of diffusion coefficients from solution rates of bubbles

NASA Technical Reports Server (NTRS)

Krieger, I. M.

1979-01-01

The rate of solution of a stationary bubble is limited by the diffusion of dissolved gas molecules away from the bubble surface. Diffusion coefficients computed from measured rates of solution give mean values higher than accepted literature values, with standard errors as high as 10% for a single observation. Better accuracy is achieved with sparingly soluble gases, small bubbles, and highly viscous liquids. Accuracy correlates with the Grashof number, indicating that free convection is the major source of error. Accuracy should, therefore, be greatly increased in a gravity-free environment. The fact that the bubble will need no support is an additional important advantage of Spacelab for this measurement.

Rotational relaxation of AlO+(1Σ+) in collision with He

NASA Astrophysics Data System (ADS)

Denis-Alpizar, O.; Trabelsi, T.; Hochlaf, M.; Stoecklin, T.

2018-03-01

The rate coefficients for the rotational de-excitation of AlO+ by collisions with He are determined. The possible production mechanisms of the AlO+ ion in both diffuse and dense molecular clouds are first discussed. A set of ab initio interaction energies is computed at the CCSD(T)-F12 level of theory, and a three-dimensional analytical model of the potential energy surface is obtained using a linear combination of reproducing kernel Hilbert space polynomials together with an analytical long range potential. The nuclear spin free close-coupling equations are solved and the de-excitation rotational rate coefficients for the lower 15 rotational states of AlO+ are reported. A propensity rule to favour Δj = -1 transitions is obtained while the hyperfine resolved state-to-state rate coefficients are also discussed.

Hyperfine excitation of CH in collisions with atomic and molecular hydrogen

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-04-01

We investigate here the excitation of methylidene (CH) induced by collisions with atomic and molecular hydrogen (H and H2). The hyperfine-resolved rate coefficients were obtained from close coupling nuclear-spin-free scattering calculations. The calculations are based upon recent, high-accuracy calculations of the CH(X2Π)-H(2S) and CH(X2Π)-H2 potential energy surfaces. Cross-sections and rate coefficients for collisions with atomic H, para-H2, and ortho-H2 were computed for all transitions between the 32 hyperfine levels for CH(X2Π) involving the n ≤ 4 rotational levels for temperatures between 10 and 300 K. These rate coefficients should significantly aid in the interpretation of astronomical observations of CH spectra. As a first application, the excitation of CH is simulated for conditions in typical molecular clouds.

Venus' superrotation, mixing length theory and eddy diffusion - A parametric study

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Harris, I.; Schatten, K. H.; Stevens-Rayburn, D. R.; Chan, K. L.

1988-01-01

The concept of the Hadley mechanism is adopted to describe the axisymmetric circulation of the Venus atmosphere. It is shown that, for the atmosphere of a slowly rotating planet such as Venus, a form of the nonliner 'closure' (self-consistent solution) of the fluid dynamics system which constrains the magnitude of the eddy diffusion coefficients can be postulated. A nonlinear one-layer spectral model of the zonally symmetric circulation was then used to establish the relationship between the heat source, the meridional circulation, and the eddy diffusion coefficients, yielding large zonal velocities. Computer experiments indicated that proportional changes in the heat source and eddy diffusion coefficients do not significantly change the zonal velocities. It was also found that, for large eddy diffusion coefficients, the meridional velocity is virtually constant; below a threshold in the diffusion rate, the meridional velocity decreases; and, for large eddy diffusion and small heating rates, the zonal velocities decrease with decreasing planetary rotation rates.

Rotationally inelastic scattering of PN by para-H2(j = 0) at low/moderate temperature

NASA Astrophysics Data System (ADS)

Najar, F.; Naouai, M.; Hanini, H. El; Jaidane, N.

2017-12-01

Calculation of the collisional rate coefficients with the most abundant species has been motivated by the desire to interpret observations of molecules in the interstellar medium. This paper will be concerned with rotational excitation of the phosphorus nitride (PN) molecule in its ground vibrational state by collisions with para-H2(j = 0). Ab intio potential energy surface for the PN-H2 van der Waals system, considering both molecules as rigid rotors, was computed via CCSD(T) method using the aug-cc-pVTZ basis sets, augmented by a bond functions placed at midway between the PN and H2 centres of mass. Cross-sections among the 40 first rotational levels of PN in collisions with para-H2(j = 0) were obtained using close coupling and coupled states calculations, for total energies up to 3000 cm- 1. Rate coefficients are presented for temperatures ranging from 5 to 300 K. A strong propensity favouring even Δj transitions is found. The comparison of the new PN-H2 rate coefficients with previously calculated PN-He rate coefficients shows that significant differences exist.

A novel measure and significance testing in data analysis of cell image segmentation.

PubMed

Wu, Jin Chu; Halter, Michael; Kacker, Raghu N; Elliott, John T; Plant, Anne L

2017-03-14

Cell image segmentation (CIS) is an essential part of quantitative imaging of biological cells. Designing a performance measure and conducting significance testing are critical for evaluating and comparing the CIS algorithms for image-based cell assays in cytometry. Many measures and methods have been proposed and implemented to evaluate segmentation methods. However, computing the standard errors (SE) of the measures and their correlation coefficient is not described, and thus the statistical significance of performance differences between CIS algorithms cannot be assessed. We propose the total error rate (TER), a novel performance measure for segmenting all cells in the supervised evaluation. The TER statistically aggregates all misclassification error rates (MER) by taking cell sizes as weights. The MERs are for segmenting each single cell in the population. The TER is fully supported by the pairwise comparisons of MERs using 106 manually segmented ground-truth cells with different sizes and seven CIS algorithms taken from ImageJ. Further, the SE and 95% confidence interval (CI) of TER are computed based on the SE of MER that is calculated using the bootstrap method. An algorithm for computing the correlation coefficient of TERs between two CIS algorithms is also provided. Hence, the 95% CI error bars can be used to classify CIS algorithms. The SEs of TERs and their correlation coefficient can be employed to conduct the hypothesis testing, while the CIs overlap, to determine the statistical significance of the performance differences between CIS algorithms. A novel measure TER of CIS is proposed. The TER's SEs and correlation coefficient are computed. Thereafter, CIS algorithms can be evaluated and compared statistically by conducting the significance testing.

The production and escape of nitrogen atoms on Mars

NASA Technical Reports Server (NTRS)

Fox, J. L.

1993-01-01

Updated rate coefficients and a revised ionosphere-thermosphere model are used to compute the production rates and densities of odd nitrogen species in the Martian atmosphere. Computed density profiles for N(4S), N(2D), N(2P), and NO are presented. The model NO densities are found to be about a factor of 2-3 less than those measured by the Viking 1 mass spectrometer. Revised values for the escape rates of N atoms from dissociative recombination and ionospheric reactions are also computed. Dissociative recombination is found to be comparable in importance to photodissociation at low solar activity, but it is still the most important escape mechanism for N-14 at high solar activity.

Electron-Ion Recombination Rate Coefficient Measurements in a Flowing Afterglow Plasma

NASA Technical Reports Server (NTRS)

Gougousi, Theodosia; Golde, Michael F.; Johnsen, Rainer

1996-01-01

The flowing-afterglow technique in conjunction with computer modeling of the flowing plasma has been used to determine accurate dissociative-recombination rate coefficients alpha for the ions O2(+), HCO(+), CH5(+), C2H5(+), H3O(+), CO2(+), HCO2(+), HN2O(+), and N2O(+) at 295 K. We find that the simple form of data analysis that was employed in earlier experiments was adequate and we largely confirm earlier results. In the case of HCO(+) ions, published coefficients range from 1.1 X 10(exp -7) to 2.8 x 10(exp -7) cu cm/S, while our measurements give a value of 1.9 x 10(exp -7) cu cm/S.

Cross sections and rate coefficients for excitation of Δn = 1 transitions in Li-like ions with 6 < Z < 42.

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Safronova, M. S.; Kato, T.

Excitation cross sections and rate coefficients by electron impact were calculated for the 1s22s - 1s2s2p, 1s22s - 1s2s2 and 1s22s - 1s2p2 transitions of the Li-like ions (C IV, N V, O VI, Ne VIII, Mg X, Al XI, Si XII, S XIV, Ar XVI, Ca XVIII, Ti XX, Fe XXIV, Ni XXVI, Zn XXVIII, Ge XXX, Se XXXII, Kr XXXIIV and Mo XXXX) by a Coulomb-Born approximation with exchange and including relativistic effects and configuration interactions. Level energies, mixing coefficients and transition wavelengths and probabilities were also computed.

A generalized one-dimensional computer code for turbomachinery cooling passage flow calculations

NASA Technical Reports Server (NTRS)

Kumar, Ganesh N.; Roelke, Richard J.; Meitner, Peter L.

1989-01-01

A generalized one-dimensional computer code for analyzing the flow and heat transfer in the turbomachinery cooling passages was developed. This code is capable of handling rotating cooling passages with turbulators, 180 degree turns, pin fins, finned passages, by-pass flows, tip cap impingement flows, and flow branching. The code is an extension of a one-dimensional code developed by P. Meitner. In the subject code, correlations for both heat transfer coefficient and pressure loss computations were developed to model each of the above mentioned type of coolant passages. The code has the capability of independently computing the friction factor and heat transfer coefficient on each side of a rectangular passage. Either the mass flow at the inlet to the channel or the exit plane pressure can be specified. For a specified inlet total temperature, inlet total pressure, and exit static pressure, the code computers the flow rates through the main branch and the subbranches, flow through tip cap for impingement cooling, in addition to computing the coolant pressure, temperature, and heat transfer coefficient distribution in each coolant flow branch. Predictions from the subject code for both nonrotating and rotating passages agree well with experimental data. The code was used to analyze the cooling passage of a research cooled radial rotor.

The Physical Basis of the Ionosphere in the Solar-Terrestrial System.

DTIC Science & Technology

1981-02-01

future. Another problem is related to the energy budget of the upper atmosphere. If the energy loss by airglow is neglected and if all heat sources...a result of detailed computations, i.e., not via an irretrievable loss of detailed known aspects within the computations. J.Forbes, US Wouldn’t the...assumptions about the loss rate, and then, so to say, expand the production rate Into a series of functions of the kind shown in Fig. I. The coefficients of

Abstraction kinetics of H-atom by OH radical from pinonaldehyde (C10H16O2): ab initio and transition-state theory calculations.

PubMed

Dash, Manas Ranjan; Rajakumar, B

2012-06-21

The kinetics and abstraction rate coefficients of hydroxyl radical (OH) reaction with pinonaldehyde were computed using G3(MP2) theory and transition-state theory (TST) between 200 and 400 K. Structures of the reactants, reaction complexes (RCs), product complexes (PCs), transition states (TSs), and products were optimized at the MP2(FULL)/6-31G* level of theory. Fifteen transition states were identified for the title reaction and confirmed by intrinsic reaction coordinate (IRC) calculations. The contributions of all the individual hydrogens in the substrate molecule to the total reaction are computed. The quantum mechanical tunneling effect was computed using Wigner's and Eckart's methods (both symmetrical and unsymmetrical methods). The reaction exhibits a negative temperature dependent rate coefficient, k(T) = (1.97 ± 0.34) × 10(-13) exp[(1587 ± 48)/T] cm(3) molecule(-1) s(-1), k(T) = (3.02 ± 0.56) × 10(-13) exp[(1534 ± 52/T] cm(3) molecule(-1) s(-1), and k(T) = (4.71 ± 1.85) × 10(-14) exp[(2042 ± 110)/T] cm(3) molecule(-1) s(-1) with Wigner's, Eckart's symmetrical, and Eckart's unsymmetrical tunneling corrections, respectively. Theoretically calculated rate coefficients are found to be in good agreement with the experimentally measured ones and other theoretical results. It is shown that hydrogen abstraction from -CHO position is the major channel, whereas H-abstraction from -COCH(3) is negligible. The atmospheric lifetime of pinonaldehyde is computed to be few hours and found to be in excellent agreement with the experimentally estimated ones.

Computational flow predictions for hypersonic drag devices

NASA Technical Reports Server (NTRS)

Tokarcik, Susan A.; Venkatapathy, Ethiraj

1993-01-01

The effectiveness of two types of hypersonic decelerators is examined: mechanically deployable flares and inflatable ballutes. Computational fluid dynamics (CFD) is used to predict the flowfield around a solid rocket motor (SRM) with a deployed decelerator. The computations are performed with an ideal gas solver using an effective specific heat ratio of 1.15. The results from the ideal gas solver are compared to computational results from a thermochemical nonequilibrium solver. The surface pressure coefficient, the drag, and the extend of the compression corner separation zone predicted by the ideal gas solver compare well with those predicted by the nonequilibrium solver. The ideal gas solver is computationally inexpensive and is shown to be well suited for preliminary design studies. The computed solutions are used to determine the size and shape of the decelerator that are required to achieve a drag coefficient of 5. Heat transfer rates to the SRM and the decelerators are predicted to estimate the amount of thermal protection required.

CFD Based Prediction of Discharge Coefficient of Sonic Nozzle with Surface Roughness

NASA Astrophysics Data System (ADS)

Bagaskara, Agastya; Agoes Moelyadi, Mochammad

2018-04-01

Due to its simplicity and accuracy, sonic nozzle is widely used in gas flow measurement, gas flow meter calibration standard, and flow control. The nozzle obtains mass flow rate by measuring temperature and pressure in the inlet during choked flow condition and calculate the flow rate using the one-dimensional isentropic flow equation multiplied by a discharge coefficient, which takes into account multiple non-isentropic effects, which causes the reduction in mass flow. Proper determination of discharge coefficient is crucial to ensure the accuracy of mass flow measurement by the nozzle. Available analytical solution for the prediction of discharge coefficient assumes that the nozzle wall is hydraulically smooth which causes disagreement with experimental results. In this paper, the discharge coefficient of sonic nozzle is determined using computational fluid dynamics method by taking into account the roughness of the wall. It is found that the result shows better agreement with the experiment data compared to the analytical result.

Effect of inhibitory feedback on correlated firing of spiking neural network.

PubMed

Xie, Jinli; Wang, Zhijie

2013-08-01

Understanding the properties and mechanisms that generate different forms of correlation is critical for determining their role in cortical processing. Researches on retina, visual cortex, sensory cortex, and computational model have suggested that fast correlation with high temporal precision appears consistent with common input, and correlation on a slow time scale likely involves feedback. Based on feedback spiking neural network model, we investigate the role of inhibitory feedback in shaping correlations on a time scale of 100 ms. Notably, the relationship between the correlation coefficient and inhibitory feedback strength is non-monotonic. Further, computational simulations show how firing rate and oscillatory activity form the basis of the mechanisms underlying this relationship. When the mean firing rate holds unvaried, the correlation coefficient increases monotonically with inhibitory feedback, but the correlation coefficient keeps decreasing when the network has no oscillatory activity. Our findings reveal that two opposing effects of the inhibitory feedback on the firing activity of the network contribute to the non-monotonic relationship between the correlation coefficient and the strength of the inhibitory feedback. The inhibitory feedback affects the correlated firing activity by modulating the intensity and regularity of the spike trains. Finally, the non-monotonic relationship is replicated with varying transmission delay and different spatial network structure, demonstrating the universality of the results.

Artificial Neural Networks-Based Software for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters

PubMed Central

Liu, Zhijian; Liu, Kejun; Li, Hao; Zhang, Xinyu; Jin, Guangya; Cheng, Kewei

2015-01-01

Measurements of heat collection rate and heat loss coefficient are crucial for the evaluation of in service water-in-glass evacuated tube solar water heaters. However, conventional measurement requires expensive detection devices and undergoes a series of complicated procedures. To simplify the measurement and reduce the cost, software based on artificial neural networks for measuring heat collection rate and heat loss coefficient of water-in-glass evacuated tube solar water heaters was developed. Using multilayer feed-forward neural networks with back-propagation algorithm, we developed and tested our program on the basis of 915measuredsamples of water-in-glass evacuated tube solar water heaters. This artificial neural networks-based software program automatically obtained accurate heat collection rateand heat loss coefficient using simply "portable test instruments" acquired parameters, including tube length, number of tubes, tube center distance, heat water mass in tank, collector area, angle between tubes and ground and final temperature. Our results show that this software (on both personal computer and Android platforms) is efficient and convenient to predict the heat collection rate and heat loss coefficient due to it slow root mean square errors in prediction. The software now can be downloaded from http://t.cn/RLPKF08. PMID:26624613

Calculation of State Specific Rate Coefficients for Non-Equilibrium Hypersonics Applications: from H(Psi) = E(Psi) to k(T) = A *exp(-E(sub a)/RT)

NASA Technical Reports Server (NTRS)

Jaffe, Richard; Schwenke, David; Chaban, Galina; Panesi, Marco

2014-01-01

Development of High-Fidelity Physics-Based Models to describe hypersonic flight through the atmospheres of Earth and Mars is underway at NASA Ames Research Center. The goal is to construct chemistry models of the collisional and radiative processes that occur in the bow shock and boundary layers of spacecraft during atmospheric entry that are free of empiricism. In this talk I will discuss our philosophy and describe some of our progress. Topics to be covered include thermochemistry, internal energy relaxation, collisional dissociation and radiative emission and absorption. For this work we start by solving the Schrodinger equation to obtain accurate interaction potentials and radiative properties. Then we invoke classical mechanics to compute state-specific heavy particle collision cross sections and reaction rate coefficients. Finally, phenomenological rate coefficients and relaxation times are determined from master equation solutions.

Development a fluvial detachment rate model to predict the erodibility of cohesive soils under the influence of seepage

USDA-ARS?s Scientific Manuscript database

Seepage influences the erodibility of streambanks, streambeds, dams, and embankments. Usually the erosion rate of cohesive soils due to fluvial forces is computed using an excess shear stress model, dependent on two major soil parameters: the critical shear stress (tc) and the erodibility coefficie...

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

DOE PAGES

Gao, Connie W.; Allen, Joshua W.; Green, William H.; ...

2016-02-24

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involvingmore » carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.« less

Reliability of a structured interview for admission to an emergency medicine residency program.

PubMed

Blouin, Danielle

2010-10-01

Interviews are most important in resident selection. Structured interviews are more reliable than unstructured ones. We sought to measure the interrater reliability of a newly designed structured interview during the selection process to an Emergency Medicine residency program. The critical incident technique was used to extract the desired dimensions of performance. The interview tool consisted of 7 clinical scenarios and 1 global rating. Three trained interviewers marked each candidate on all scenarios without discussing candidates' responses. Interitem consistency and estimates of variance were computed. Twenty-eight candidates were interviewed. The generalizability coefficient was 0.67. Removing the central tendency ratings increased the coefficient to 0.74. Coefficients of interitem consistency ranged from 0.64 to 0.74. The structured interview tool provided good although suboptimal interrater reliability. Increasing the number of scenarios improves reliability as does applying differential weights to the rating scale anchors. The latter would also facilitate the identification of those candidates with extreme ratings.

A new paradigm for atomically detailed simulations of kinetics in biophysical systems.

PubMed

Elber, Ron

2017-01-01

The kinetics of biochemical and biophysical events determined the course of life processes and attracted considerable interest and research. For example, modeling of biological networks and cellular responses relies on the availability of information on rate coefficients. Atomically detailed simulations hold the promise of supplementing experimental data to obtain a more complete kinetic picture. However, simulations at biological time scales are challenging. Typical computer resources are insufficient to provide the ensemble of trajectories at the correct length that is required for straightforward calculations of time scales. In the last years, new technologies emerged that make atomically detailed simulations of rate coefficients possible. Instead of computing complete trajectories from reactants to products, these approaches launch a large number of short trajectories at different positions. Since the trajectories are short, they are computed trivially in parallel on modern computer architecture. The starting and termination positions of the short trajectories are chosen, following statistical mechanics theory, to enhance efficiency. These trajectories are analyzed. The analysis produces accurate estimates of time scales as long as hours. The theory of Milestoning that exploits the use of short trajectories is discussed, and several applications are described.

Method and system for efficient video compression with low-complexity encoder

NASA Technical Reports Server (NTRS)

Chen, Jun (Inventor); He, Dake (Inventor); Sheinin, Vadim (Inventor); Jagmohan, Ashish (Inventor); Lu, Ligang (Inventor)

2012-01-01

Disclosed are a method and system for video compression, wherein the video encoder has low computational complexity and high compression efficiency. The disclosed system comprises a video encoder and a video decoder, wherein the method for encoding includes the steps of converting a source frame into a space-frequency representation; estimating conditional statistics of at least one vector of space-frequency coefficients; estimating encoding rates based on the said conditional statistics; and applying Slepian-Wolf codes with the said computed encoding rates. The preferred method for decoding includes the steps of; generating a side-information vector of frequency coefficients based on previously decoded source data, encoder statistics, and previous reconstructions of the source frequency vector; and performing Slepian-Wolf decoding of at least one source frequency vector based on the generated side-information, the Slepian-Wolf code bits and the encoder statistics.

Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

NASA Astrophysics Data System (ADS)

Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

2009-12-01

An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

Comprehensive analysis of the optical Kerr coefficient of graphene

DOE PAGES

Soh, Daniel B. S.; Hamerly, Ryan; Mabuchi, Hideo

2016-08-25

We present a comprehensive analysis of the nonlinear optical Kerr effect in graphene. We directly solve the S-matrix element to calculate the absorption rate, utilizing the Volkov-Keldysh-type crystal wave functions. We then convert to the nonlinear refractive index coefficients through the Kramers-Kronig relation. In this formalism, the source of Kerr nonlinearity is the interplay of optical fields that cooperatively drive the transition from valence to conduction band. This formalism makes it possible to identify and compute the rates of distinct nonlinear processes that contribute to the Kerr nonlinear refractive index coefficient. The four identified mechanisms are two-photon absorption, Raman transition,more » self-coupling, and quadratic ac Stark effect. As a result, we present a comparison of our theory with recent experimental and theoretical results.« less

Rotational relaxation of CF+(X1Σ) in collision with He(1S)

NASA Astrophysics Data System (ADS)

Denis-Alpizar, O.; Inostroza, N.; Castro Palacio, J. C.

2018-01-01

The carbon monofluoride cation (CF+) has been detected recently in Galactic and extragalactic regions. Therefore, excitation rate coefficients of this molecule in collision with He and H2 are necessary for a correct interpretation of the astronomical observations. The main goal of this work is to study the collision of CF+ with He in full dimensionality at the close-coupling level and to report a large set of rotational rate coefficients. New ab initio interaction energies at the CCSD(T)/aug-cc-pv5z level of theory were computed, and a three-dimensional potential energy surface was represented using a reproducing kernel Hilbert space. Close-coupling scattering calculations were performed at collisional energies up to 1600 cm-1 in the ground vibrational state. The vibrational quenching cross-sections were found to be at least three orders of magnitude lower than the pure rotational cross-sections. Also, the collisional rate coefficients were reported for the lowest 20 rotational states of CF+ and an even propensity rule was found to be in action only for j > 4. Finally, the hyperfine rate coefficients were explored. These data can be useful for the determination of the interstellar conditions where this molecule has been detected.

Aerothermodynamic Analysis of Commercial Experiment Transporter (COMET) Reentry Capsule

NASA Technical Reports Server (NTRS)

Wood, William A.; Gnoffo, Peter A.; Rault, Didier F. G.

1996-01-01

An aerothermodynamic analysis of the Commercial Experiment Transporter (COMET) reentry capsule has been performed using the laminar thin-layer Navier-Stokes solver Langley Aerothermodynamic Upwind Relaxation Algorithm. Flowfield solutions were obtained at Mach numbers 1.5, 2, 5, 10, 15, 20, 25, and 27.5. Axisymmetric and 5, 10, and 20 degree angles of attack were considered across the Mach-number range, with the Mach 25 conditions taken to 90 degrees angle of attack and the Mach 27.5 cases taken to 60 degrees angle of attack. Detailed surface heat-transfer rates were computed at Mach 20 and 25, revealing that heating rates on the heat-shield shoulder ,can exceed the stagnation-point heating by 230 percent. Finite-rate chemistry solutions were performed above Mach 10, otherwise perfect gas computations were made. Drag, lift, and pitching moment coefficients are computed and details of a wake flow are presented. The effect of including the wake in the solution domain was investigated and base pressure corrections to forebody drag coefficients were numerically determined for the lower Mach numbers. Pitching moment comparisons are made with direct simulation Monte Carlo results in the more rarefied flow at the highest Mach numbers, showing agreement within two-percent. Thin-layer Navier-Stokes computations of the axial force are found to be 15 percent higher across the speed range than the empirical/Newtonian based results used during the initial trajectory analyses.

Computational study of collisions between O({sup 3}P) and NO({sup 2}Π) at temperatures relevant to the hypersonic flight regime

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

Castro-Palacio, Juan Carlos; Nagy, Tibor; Meuwly, Markus, E-mail: m.meuwly@unibas.ch

2014-10-28

Reactions involving N and O atoms dominate the energetics of the reactive air flow around spacecraft when reentering the atmosphere in the hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O({sup 3}P) and NO({sup 2}Π) are relevant over a wide range of temperatures. For this purpose, a potential energy surface (PES) for the ground state of the NO{sub 2} molecule is constructed based on high-level ab initio calculations. These ab initio energies are represented using the reproducible kernel Hilbert space method and Legendre polynomials. The global PES of NO{sub 2} in the ground statemore » is constructed by smoothly connecting the surfaces of the grids of various channels around the equilibrium NO{sub 2} geometry by a distance-dependent weighting function. The rate coefficients were calculated using Monte Carlo integration. The results indicate that at high temperatures only the lowest A-symmetry PES is relevant. At the highest temperatures investigated (20 000 K), the rate coefficient for the “O1O2+N” channel becomes comparable (to within a factor of around three) to the rate coefficient of the oxygen exchange reaction. A state resolved analysis shows that the smaller the vibrational quantum number of NO in the reactants, the higher the relative translational energy required to open it and conversely with higher vibrational quantum number, less translational energy is required. This is in accordance with Polanyi's rules. However, the oxygen exchange channel (NO2+O1) is accessible at any collision energy. Finally, this work introduces an efficient computational protocol for the investigation of three-atom collisions in general.« less

Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime.

PubMed

Castro-Palacio, Juan Carlos; Nagy, Tibor; Bemish, Raymond J; Meuwly, Markus

2014-10-28

Reactions involving N and O atoms dominate the energetics of the reactive air flow around spacecraft when reentering the atmosphere in the hypersonic flight regime. For this reason, the thermal rate coefficients for reactive processes involving O((3)P) and NO((2)Π) are relevant over a wide range of temperatures. For this purpose, a potential energy surface (PES) for the ground state of the NO2 molecule is constructed based on high-level ab initio calculations. These ab initio energies are represented using the reproducible kernel Hilbert space method and Legendre polynomials. The global PES of NO2 in the ground state is constructed by smoothly connecting the surfaces of the grids of various channels around the equilibrium NO2 geometry by a distance-dependent weighting function. The rate coefficients were calculated using Monte Carlo integration. The results indicate that at high temperatures only the lowest A-symmetry PES is relevant. At the highest temperatures investigated (20,000 K), the rate coefficient for the "O1O2+N" channel becomes comparable (to within a factor of around three) to the rate coefficient of the oxygen exchange reaction. A state resolved analysis shows that the smaller the vibrational quantum number of NO in the reactants, the higher the relative translational energy required to open it and conversely with higher vibrational quantum number, less translational energy is required. This is in accordance with Polanyi's rules. However, the oxygen exchange channel (NO2+O1) is accessible at any collision energy. Finally, this work introduces an efficient computational protocol for the investigation of three-atom collisions in general.

Subsite mapping of enzymes. Application of the depolymerase computer model to two alpha-amylases.

PubMed Central

Allen, J D; Thoma, J A

1976-01-01

In the preceding paper (Allen and Thoma, 1976) we developed a depolymerase computer model, which uses a minimization routine to establish a subsite map for a depolymerase. In the present paper we show how the model is applied to experimental data for two alpha-amylases. Michaelis parameters and bond-cleavage frequencies for substrates of chain lengths up to twelve glucosyl units have been reported for Bacillus amyloliquefaciens, and a subsite map has been proposed for this enzyme [Thoma et al. (1971) J. Biol. Chem. 246, 5621-5635]. By applying the computer model to the experimental data, we have arrived at a ten-subsite map. We find that a significant improvement in this map is achieved by allowing the hydrolytic rate coefficient to vary as a function of the number of occupied subsites comprising the enzyme-binding region. The bond-cleavage frequencies, the enzyme is found to have eight subsites. A partial subsite map is arrived at, but the entire binding region cannot be mapped because Michaelis parameters are complicated by transglycosylation reactions. The hydrolytic rate coefficients for this enzyme are not constant. PMID:999630

Handling of computational in vitro/in vivo correlation problems by Microsoft Excel: IV. Generalized matrix analysis of linear compartment systems.

PubMed

Langenbucher, Frieder

2005-01-01

A linear system comprising n compartments is completely defined by the rate constants between any of the compartments and the initial condition in which compartment(s) the drug is present at the beginning. The generalized solution is the time profiles of drug amount in each compartment, described by polyexponential equations. Based on standard matrix operations, an Excel worksheet computes the rate constants and the coefficients, finally the full time profiles for a specified range of time values.

Tunneling in hydrogen-transfer isomerization of n-alkyl radicals.

PubMed

Sirjean, Baptiste; Dames, Enoch; Wang, Hai; Tsang, Wing

2012-01-12

The role of quantum tunneling in hydrogen shift in linear heptyl radicals is explored using multidimensional, small-curvature tunneling method for the transmission coefficients and a potential energy surface computed at the CBS-QB3 level of theory. Several one-dimensional approximations (Wigner, Skodje and Truhlar, and Eckart methods) were compared to the multidimensional results. The Eckart method was found to be sufficiently accurate in comparison to the small-curvature tunneling results for a wide range of temperature, but this agreement is in fact fortuitous and caused by error cancellations. High-pressure limit rate constants were calculated using the transition state theory with treatment of hindered rotations and Eckart transmission coefficients for all hydrogen-transfer isomerizations in n-pentyl to n-octyl radicals. Rate constants are found in good agreement with experimental kinetic data available for n-pentyl and n-hexyl radicals. In the case of n-heptyl and n-octyl, our calculated rates agree well with limited experimentally derived data. Several conclusions made in the experimental studies of Tsang et al. (Tsang, W.; McGivern, W. S.; Manion, J. A. Proc. Combust. Inst. 2009, 32, 131-138) are confirmed theoretically: older low-temperature experimental data, characterized by small pre-exponential factors and activation energies, can be reconciled with high-temperature data by taking into account tunneling; at low temperatures, transmission coefficients are substantially larger for H-atom transfers through a five-membered ring transition state than those with six-membered rings; channels with transition ring structures involving greater than 8 atoms can be neglected because of entropic effects that inhibit such transitions. The set of computational kinetic rates were used to derive a general rate rule that explicitly accounts for tunneling. The rate rule is shown to reproduce closely the theoretical rate constants.

Rotational excitation of HCN by para- and ortho-H{sub 2}

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

Vera, Mario Hernández, E-mail: marhvera@gmail.com; InSTEC, Quinta de Los Molinos, Plaza, La Habana 10600; Kalugina, Yulia

Rotational excitation of the hydrogen cyanide (HCN) molecule by collisions with para-H{sub 2}( j = 0, 2) and ortho-H{sub 2}( j = 1) is investigated at low temperatures using a quantum time independent approach. Both molecules are treated as rigid rotors. The scattering calculations are based on a highly correlated ab initio 4-dimensional (4D) potential energy surface recently published. Rotationally inelastic cross sections among the 13 first rotational levels of HCN were obtained using a pure quantum close coupling approach for total energies up to 1200 cm{sup −1}. The corresponding thermal rate coefficients were computed for temperatures ranging from 5 to 100 K.more » The HCN rate coefficients are strongly dependent on the rotational level of the H{sub 2} molecule. In particular, the rate coefficients for collisions with para-H{sub 2}( j = 0) are significantly lower than those for collisions with ortho-H{sub 2}( j = 1) and para-H{sub 2}( j = 2). Propensity rules in favor of even Δj transitions were found for HCN in collisions with para-H{sub 2}( j = 0) whereas propensity rules in favor of odd Δj transitions were found for HCN in collisions with H{sub 2}( j ⩾ 1). The new rate coefficients were compared with previously published HCN-para-H{sub 2}( j = 0) rate coefficients. Significant differences were found due the inclusion of the H{sub 2} rotational structure in the scattering calculations. These new rate coefficients will be crucial to improve the estimation of the HCN abundance in the interstellar medium.« less

Efficient computation of kinship and identity coefficients on large pedigrees.

PubMed

Cheng, En; Elliott, Brendan; Ozsoyoglu, Z Meral

2009-06-01

With the rapidly expanding field of medical genetics and genetic counseling, genealogy information is becoming increasingly abundant. An important computation on pedigree data is the calculation of identity coefficients, which provide a complete description of the degree of relatedness of a pair of individuals. The areas of application of identity coefficients are numerous and diverse, from genetic counseling to disease tracking, and thus, the computation of identity coefficients merits special attention. However, the computation of identity coefficients is not done directly, but rather as the final step after computing a set of generalized kinship coefficients. In this paper, we first propose a novel Path-Counting Formula for calculating generalized kinship coefficients, which is motivated by Wright's path-counting method for computing inbreeding coefficient. We then present an efficient and scalable scheme for calculating generalized kinship coefficients on large pedigrees using NodeCodes, a special encoding scheme for expediting the evaluation of queries on pedigree graph structures. Furthermore, we propose an improved scheme using Family NodeCodes for the computation of generalized kinship coefficients, which is motivated by the significant improvement of using Family NodeCodes for inbreeding coefficient over the use of NodeCodes. We also perform experiments for evaluating the efficiency of our method, and compare it with the performance of the traditional recursive algorithm for three individuals. Experimental results demonstrate that the resulting scheme is more scalable and efficient than the traditional recursive methods for computing generalized kinship coefficients.

Numerical simulation of fluid flow and heat transfer in a thin liquid film over a stationary and rotating disk and comparison with experimental data

NASA Technical Reports Server (NTRS)

Faghri, Amir; Swanson, Theodore D.

1990-01-01

In the first section, improvements in the theoretical model and computational procedure for the prediction of film height and heat-transfer coefficient of the free surface flow of a radially-spreading thin liquid film adjacent to a flat horizontal surface of finite extent are presented. Flows in the presence and absence of gravity are considered. Theoretical results are compared to available experimental data with good agreement. In the presence of gravity, a hydraulic jump is present, isolating the flow into two regimes: supercritical upstream from the jump and subcritical downstream of it. In this situation, the effects of surface tension are important near the outer edge of the disk where the fluid experiences a free fall. A region of flow separation is present just downstream of the jump. In the absence of gravity, no hydraulic jump or separated flow region is present. The variation of the heat-transfer coefficient for flows in the presence and absence of gravity are also presented. In the second section, the results of a numerical simulation of the flow field and associated heat transfer coefficients are presented for the free surface flow of a thin liquid film adjacent to a horizontal rotating disk. The computation was performed for different flow rates and rotational velocities using a 3-D boundary-fitted coordinate system. Since the geometry of the free surface is unknown and dependent on flow rate, rate of rotation, and other parameters, an iterative procedure had to be used to ascertain its location. The computed film height agreed well with existing experimental measurements. The flow is found to be dominated by inertia near the entrance and close to the free surface and dominated by centrifugal force at larger radii and adjacent to the disk. The rotation enhances the heat transfer coefficient by a significant amount.

New rate coefficients of CS in collision with para- and ortho-H2 and astrophysical implications

NASA Astrophysics Data System (ADS)

Denis-Alpizar, Otoniel; Stoecklin, Thierry; Guilloteau, Stéphane; Dutrey, Anne

2018-05-01

Astronomers use the CS molecule as a gas mass tracer in dense regions of the interstellar medium, either to measure the gas density through multi-line observations or the level of turbulence. This necessarily requires the knowledge of the rates coefficients with the most common colliders in the interstellar medium, He and H2. In the present work, the close coupling collisional rates are computed for the first thirty rotational states of CS in collision with para- and ortho-H2 using a recent rigid rotor potential energy surface. Some radiative transfer calculations, using typical astrophysical conditions, are also performed to test this new set of data and to compare with the existing ones.

Cartesian-Grid Simulations of a Canard-Controlled Missile with a Free-Spinning Tail

NASA Technical Reports Server (NTRS)

Murman, Scott M.; Aftosmis, Michael J.; Kwak, Dochan (Technical Monitor)

2002-01-01

The proposed paper presents a series of simulations of a geometrically complex, canard-controlled, supersonic missile with free-spinning tail fins. Time-dependent simulations were performed using an inviscid Cartesian-grid-based method with results compared to both experimental data and high-resolution Navier-Stokes computations. At fixed free stream conditions and canard deflections, the tail spin rate was iteratively determined such that the net rolling moment on the empennage is zero. This rate corresponds to the time-asymptotic rate of the free-to-spin fin system. After obtaining spin-averaged aerodynamic coefficients for the missile, the investigation seeks a fixed-tail approximation to the spin-averaged aerodynamic coefficients, and examines the validity of this approximation over a variety of freestream conditions.

Determination of stream reaeration coefficients by use of tracers

USGS Publications Warehouse

Kilpatrick, F.A.; Rathbun, R.E.; Yotsukura, Nobuhiro; Parker, G.W.; DeLong, L.L.

1989-01-01

Stream reaeration is the physical absorption of oxygen from the atmosphere by a flowing stream. This is the primary process by which a stream replenishes the oxygen consumed in the biodegradation of organic wastes. Prior to 1965, reaeration rate coefficients could be estimated only by indirect methods. In 1965, a direct method of measuring stream reaeration coefficients was developed whereby a radioactive tracer gas was injected into a stream-the principle being that the tracer gas would be desorbed from the stream inversely to how oxygen would be absorbed. The technique has since been modified by substituting hydrocarbon gases for the radioactive tracer gas. This manual describes the slug-injection and constant-rate-injection methods of measuring gas-tracer desorption. Emphasis is on the use of rhodamine WT dye as a relatively conservative tracer and propane as the nonconservative gas tracer, on planning field tests, on methods of injection, sampling, and analysis, and on techniques for computing desorption and reaeration coefficients.

A Theoretical Reassessment of Microbial Maintenance and Implications for Microbial Ecology Modeling

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

Wang, Gangsheng; Post, Wilfred M

We attempted to reconcile three microbial maintenance models (Herbert, Pirt, and Compromise) through a critical reassessment. We provided a rigorous proof that the true growth yield coefficient (YG) is the ratio of the specific maintenance rate (a in Herbert) to the maintenance coefficient (m in Pirt). Other findings from this study include: (1) the Compromise model is identical to the Herbert for computing microbial growth and substrate consumption, but it expresses the dependence of maintenance on both microbial biomass and substrate; (2) the maximum specific growth rate in the Herbert ( max,H) is higher than those in the other twomore » models ( max,P and max,C), and the difference is the physiological maintenance factor (mq = a); and (3) the overall maintenance coefficient (mT) is more sensitive to mq than to the specific growth rate ( G) and YG. Our critical reassessment of microbial maintenance provides a new approach for quantifying some important components in soil microbial ecology models.« less

Flood characteristics for the New River in the New River Gorge National River, West Virginia

USGS Publications Warehouse

Wiley, J.B.; Cunningham, M.K.

1994-01-01

The frequency and magnitude of flooding of the New River in the New River Gorge National River was studied. A steady-state, one-dimensional flow model was applied to the study reach. Rating curves, cross sections, and Manning's roughness coefficients that were used are presented in this report. Manning's roughness coefficients were evaluated by comparing computed elevations (from application of the steady-state, one-dimensional flow model) to rated elevations at U.S. Geological Survey (USGS) streamflow-gaging stations and miscellaneous-rating sites. Manning's roughness coefficients ranged from 0.030 to 0.075 and varied with hydraulic depth. The 2-, 25-, and 100-year flood discharges were esti- mated on the basis of information from flood- insurance studies of Summers County, Fayette County, and the city of Hinton, and flood-frequency analysis of discharge records for the USGS streamflow-gaging stations at Hinton and Thurmond. The 100-year discharge ranged from 107,000 cubic feet per second at Hinton to 150,000 cubic feet per second at Fayette.

Influence of small variation in impact ionization rate data on simulation of 4H-SiC IMPATT

NASA Astrophysics Data System (ADS)

Pattanaik, S. R.; Pradhan, J.; Swain, S. K.; Panda, P.; Dash, G. N.

2012-10-01

Material parameters like ionization rate coefficients for electrons and holes play important role in determining the performance of IMPATT device. Accuracy of these material data is significant for the quality of simulation results. In this paper, the influence of small variation in the ionization rate data on the performance of 4H-SiC IMPATT diode has been presented using our computer simulation program.

Choosing the best index for the average score intraclass correlation coefficient.

PubMed

Shieh, Gwowen

2016-09-01

The intraclass correlation coefficient (ICC)(2) index from a one-way random effects model is widely used to describe the reliability of mean ratings in behavioral, educational, and psychological research. Despite its apparent utility, the essential property of ICC(2) as a point estimator of the average score intraclass correlation coefficient is seldom mentioned. This article considers several potential measures and compares their performance with ICC(2). Analytical derivations and numerical examinations are presented to assess the bias and mean square error of the alternative estimators. The results suggest that more advantageous indices can be recommended over ICC(2) for their theoretical implication and computational ease.

Multiscale techniques for parabolic equations.

PubMed

Målqvist, Axel; Persson, Anna

2018-01-01

We use the local orthogonal decomposition technique introduced in Målqvist and Peterseim (Math Comput 83(290):2583-2603, 2014) to derive a generalized finite element method for linear and semilinear parabolic equations with spatial multiscale coefficients. We consider nonsmooth initial data and a backward Euler scheme for the temporal discretization. Optimal order convergence rate, depending only on the contrast, but not on the variations of the coefficients, is proven in the [Formula: see text]-norm. We present numerical examples, which confirm our theoretical findings.

Obliquity, precession rate, and nutation coefficients for a set of 100 asteroids

NASA Astrophysics Data System (ADS)

Lhotka, C.; Souchay, J.; Shahsavari, A.

2013-08-01

Context. Thanks to various space missions and the progress of ground-based observational techniques, the knowledge of asteroids has considerably increased in the recent years. Aims: Due to this increasing database that accompanies this evolution, we compute for a set of 100 asteroids their rotational parameters: the moments of inertia along the principal axes of the object, the obliquity of the axis of rotation with respect to the orbital plane, the precession rates, and the nutation coefficients. Methods: We select 100 asteroids for which the parameters for the study are well-known from observations or space missions. For each asteroid, we determine the moments of inertia, assuming an ellipsoidal shape. We calculate their obliquity from their orbit (instead of the ecliptic) and the orientation of the spin-pole. Finally, we calculate the precession rates and the largest nutation components. The number of asteroids concerned leads to some statistical studies of the output. Results: We provide a table of rotational parameters for our set of asteroids. The table includes the obliquity, their axes ratio, their dynamical ellipticity Hd, and the scaling factor K. We compute the precession rate ψ˙ and the leading nutation coefficients Δψ and Δɛ. We observe similar characteristics, as observed by previous authors that is, a significantly larger number of asteroids rotates in the prograde mode (≈ 60%) than in the retrograde one with a bimodal distribution. In particular, there is a deficiency of objects with a polar axis close to the orbit. The precession rates have a mean absolute value of 18″/y, and the leading nutation coefficients have an average absolute amplitude of 5.7″ for Δψ and 5.2″ for Δɛ. At last, we identify and characterize some cases with large precession rates, as seen in 25143 Itokawa, with has a precession rate of about - 475''/y. Tables 1 and 2 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/556/A8

Study on drag coefficient of rising bubble in still water

NASA Astrophysics Data System (ADS)

Shi, M. Y.; Qi, Mei; Yi, C. G.; Liu, D. Y.; Zhang, K. X.

2017-09-01

Research on the behavior of a rising bubble in still water is on the basis of Newton's theory of classical mechanics. Develop a calculation analysis and an experimental process of bubble rising behavior in order to search for an appropriate way of valuing drag coefficient, which is the key element toward this issue. Analyze the adaptability of the drag coefficient; compare the theoretical model to the real experimental model of rising bubble behavior. The result turns out that the change rate of radius could be ignored according to the analysis; the acceleration phase is transient; final velocity and the diameter of bubble do relate to the drag coefficient, but have no obvious relation with the depth of water. After series of inference analysis of the bubble behavior and experimental demonstration, a new drag coefficient and computing method is proposed.

[Electroencephalogram Feature Selection Based on Correlation Coefficient Analysis].

PubMed

Zhou, Jinzhi; Tang, Xiaofang

2015-08-01

In order to improve the accuracy of classification with small amount of motor imagery training data on the development of brain-computer interface (BCD systems, we proposed an analyzing method to automatically select the characteristic parameters based on correlation coefficient analysis. Throughout the five sample data of dataset IV a from 2005 BCI Competition, we utilized short-time Fourier transform (STFT) and correlation coefficient calculation to reduce the number of primitive electroencephalogram dimension, then introduced feature extraction based on common spatial pattern (CSP) and classified by linear discriminant analysis (LDA). Simulation results showed that the average rate of classification accuracy could be improved by using correlation coefficient feature selection method than those without using this algorithm. Comparing with support vector machine (SVM) optimization features algorithm, the correlation coefficient analysis can lead better selection parameters to improve the accuracy of classification.

A fast method to compute Three-Dimensional Infrared Radiative Transfer in non scattering medium

NASA Astrophysics Data System (ADS)

Makke, Laurent; Musson-Genon, Luc; Carissimo, Bertrand

2014-05-01

The Atmospheric Radiation field has seen the development of more accurate and faster methods to take into account absoprtion in participating media. Radiative fog appears with clear sky condition due to a significant cooling during the night, so scattering is left out. Fog formation modelling requires accurate enough method to compute cooling rates. Thanks to High Performance Computing, multi-spectral approach of Radiative Transfer Equation resolution is most often used. Nevertheless, the coupling of three-dimensionnal radiative transfer with fluid dynamics is very detrimental to the computational cost. To reduce the time spent in radiation calculations, the following method uses analytical absorption functions fitted by Sasamori (1968) on Yamamoto's charts (Yamamoto,1956) to compute a local linear absorption coefficient. By averaging radiative properties, this method eliminates the spectral integration. For an isothermal atmosphere, analytical calculations lead to an explicit formula between emissivities functions and linear absorption coefficient. In the case of cooling to space approximation, this analytical expression gives very accurate results compared to correlated k-distribution. For non homogeneous paths, we propose a two steps algorithm. One-dimensional radiative quantities and linear absorption coefficient are computed by a two-flux method. Then, three-dimensional RTE under the grey medium assumption is solved with the DOM. Comparisons with measurements of radiative quantities during ParisFOG field (2006) shows the cability of this method to handle strong vertical variations of pressure/temperature and gases concentrations.

A Symmetric Time-Varying Cluster Rate of Descent Model

NASA Technical Reports Server (NTRS)

Ray, Eric S.

2015-01-01

A model of the time-varying rate of descent of the Orion vehicle was developed based on the observed correlation between canopy projected area and drag coefficient. This initial version of the model assumes cluster symmetry and only varies the vertical component of velocity. The cluster fly-out angle is modeled as a series of sine waves based on flight test data. The projected area of each canopy is synchronized with the primary fly-out angle mode. The sudden loss of projected area during canopy collisions is modeled at minimum fly-out angles, leading to brief increases in rate of descent. The cluster geometry is converted to drag coefficient using empirically derived constants. A more complete model is under development, which computes the aerodynamic response of each canopy to its local incidence angle.

Impedance computed tomography using an adaptive smoothing coefficient algorithm.

PubMed

Suzuki, A; Uchiyama, A

2001-01-01

In impedance computed tomography, a fixed coefficient regularization algorithm has been frequently used to improve the ill-conditioning problem of the Newton-Raphson algorithm. However, a lot of experimental data and a long period of computation time are needed to determine a good smoothing coefficient because a good smoothing coefficient has to be manually chosen from a number of coefficients and is a constant for each iteration calculation. Thus, sometimes the fixed coefficient regularization algorithm distorts the information or fails to obtain any effect. In this paper, a new adaptive smoothing coefficient algorithm is proposed. This algorithm automatically calculates the smoothing coefficient from the eigenvalue of the ill-conditioned matrix. Therefore, the effective images can be obtained within a short computation time. Also the smoothing coefficient is automatically adjusted by the information related to the real resistivity distribution and the data collection method. In our impedance system, we have reconstructed the resistivity distributions of two phantoms using this algorithm. As a result, this algorithm only needs one-fifth the computation time compared to the fixed coefficient regularization algorithm. When compared to the fixed coefficient regularization algorithm, it shows that the image is obtained more rapidly and applicable in real-time monitoring of the blood vessel.

Computer code for predicting coolant flow and heat transfer in turbomachinery

NASA Technical Reports Server (NTRS)

Meitner, Peter L.

1990-01-01

A computer code was developed to analyze any turbomachinery coolant flow path geometry that consist of a single flow passage with a unique inlet and exit. Flow can be bled off for tip-cap impingement cooling, and a flow bypass can be specified in which coolant flow is taken off at one point in the flow channel and reintroduced at a point farther downstream in the same channel. The user may either choose the coolant flow rate or let the program determine the flow rate from specified inlet and exit conditions. The computer code integrates the 1-D momentum and energy equations along a defined flow path and calculates the coolant's flow rate, temperature, pressure, and velocity and the heat transfer coefficients along the passage. The equations account for area change, mass addition or subtraction, pumping, friction, and heat transfer.

Intra Frame Coding In Advanced Video Coding Standard (H.264) to Obtain Consistent PSNR and Reduce Bit Rate for Diagonal Down Left Mode Using Gaussian Pulse

NASA Astrophysics Data System (ADS)

Manjanaik, N.; Parameshachari, B. D.; Hanumanthappa, S. N.; Banu, Reshma

2017-08-01

Intra prediction process of H.264 video coding standard used to code first frame i.e. Intra frame of video to obtain good coding efficiency compare to previous video coding standard series. More benefit of intra frame coding is to reduce spatial pixel redundancy with in current frame, reduces computational complexity and provides better rate distortion performance. To code Intra frame it use existing process Rate Distortion Optimization (RDO) method. This method increases computational complexity, increases in bit rate and reduces picture quality so it is difficult to implement in real time applications, so the many researcher has been developed fast mode decision algorithm for coding of intra frame. The previous work carried on Intra frame coding in H.264 standard using fast decision mode intra prediction algorithm based on different techniques was achieved increased in bit rate, degradation of picture quality(PSNR) for different quantization parameters. Many previous approaches of fast mode decision algorithms on intra frame coding achieved only reduction of computational complexity or it save encoding time and limitation was increase in bit rate with loss of quality of picture. In order to avoid increase in bit rate and loss of picture quality a better approach was developed. In this paper developed a better approach i.e. Gaussian pulse for Intra frame coding using diagonal down left intra prediction mode to achieve higher coding efficiency in terms of PSNR and bitrate. In proposed method Gaussian pulse is multiplied with each 4x4 frequency domain coefficients of 4x4 sub macro block of macro block of current frame before quantization process. Multiplication of Gaussian pulse for each 4x4 integer transformed coefficients at macro block levels scales the information of the coefficients in a reversible manner. The resulting signal would turn abstract. Frequency samples are abstract in a known and controllable manner without intermixing of coefficients, it avoids picture getting bad hit for higher values of quantization parameters. The proposed work was implemented using MATLAB and JM 18.6 reference software. The proposed work measure the performance parameters PSNR, bit rate and compression of intra frame of yuv video sequences in QCIF resolution under different values of quantization parameter with Gaussian value for diagonal down left intra prediction mode. The simulation results of proposed algorithm are tabulated and compared with previous algorithm i.e. Tian et al method. The proposed algorithm achieved reduced in bit rate averagely 30.98% and maintain consistent picture quality for QCIF sequences compared to previous algorithm i.e. Tian et al method.

Charged Substrate and Product Together Contribute Like a Nonreactive Species to the Overall Electrostatic Steering in Diffusion-Reaction Processes.

PubMed

Xu, Jingjie; Xie, Yan; Lu, Benzhuo; Zhang, Linbo

2016-08-25

The Debye-Hückel limiting law is used to study the binding kinetics of substrate-enzyme system as well as to estimate the reaction rate of a electrostatically steered diffusion-controlled reaction process. It is based on a linearized Poisson-Boltzmann model and known for its accurate predictions in dilute solutions. However, the substrate and product particles are in nonequilibrium states and are possibly charged, and their contributions to the total electrostatic field cannot be explicitly studied in the Poisson-Boltzmann model. Hence the influences of substrate and product on reaction rate coefficient were not known. In this work, we consider all the charged species, including the charged substrate, product, and mobile salt ions in a Poisson-Nernst-Planck model, and then compare the results with previous work. The results indicate that both the charged substrate and product can significantly influence the reaction rate coefficient with different behaviors under different setups of computational conditions. It is interesting to find that when substrate and product are both considered, under an overall neutral boundary condition for all the bulk charged species, the computed reaction rate kinetics recovers a similar Debye-Hückel limiting law again. This phenomenon implies that the charged product counteracts the influence of charged substrate on reaction rate coefficient. Our analysis discloses the fact that the total charge concentration of substrate and product, though in a nonequilibrium state individually, obeys an equilibrium Boltzmann distribution, and therefore contributes as a normal charged ion species to ionic strength. This explains why the Debye-Hückel limiting law still works in a considerable range of conditions even though the effects of charged substrate and product particles are not specifically and explicitly considered in the theory.

Mechanistic and kinetic study on the reaction of ozone and trans-2-chlorovinyldichloroarsine.

PubMed

Zhang, Wanqiao; Sun, Hao; Chen, Wei; Zhang, Yunju; Wang, Fengdi; Tang, Shuwei; Zhang, Jingping; Wang, Haitao; Wang, Rongshun

2016-05-01

Singlet and triplet potential energy surfaces for the atmospheric ozonation of trans-2-chlorovnyldichloroarsine (lewisite) are investigated theoretically. Optimizations of the reactants, products, intermediates and transition states are carried out at the BHandHLYP/6-311+G(d,p) level. Single point energy calculations are performed at the CCSD(T)/6-311+G(d,p) level based on the optimized structures. The detailed mechanism is presented and discussed. Various possible H (or Cl)-abstraction and C (or As)-addition/elimination pathways are considered. The results show that the As-addition/elimination is more energetically favorable than the other mechanisms. Rice-Ramsperger-Kassel-Marcus (RRKM) theory is used to compute the rate constants over the possible atmospheric temperature range of 200-3000 K and the pressure range of 10(-8)-10(9) Torr. The calculated rate constant is in good agreement with the available experimental data. The total rate coefficient shows positive temperature dependence and pressure independence. The modified three-parameter Arrhenius expressions for the total rate coefficient and individual rate coefficients are represented. Calculation results show that major product is CHClCHAs(OOO)Cl2 (s-IM3) at the temperature below 600 K and O2 + CHClCHAsOCl2 (s-P9) play an important role at the temperature between 600 and 3000 K. Time-dependent DFT (TD-DFT) calculations indicate that CHCl(OOO)CHAsCl2 (s-IM3) and CHOAsCl2 (s-P5) can take photolysis easily in the sunlight. Due to the absence of spectral information for arsenide, computational vibrational spectra of the important intermediates and products are also analyzed to provide valuable evidence for subsequent experimental identification. Copyright © 2016 Elsevier Ltd. All rights reserved.

A Monte Carlo Program for Simulating Selection Decisions from Personnel Tests

ERIC Educational Resources Information Center

Petersen, Calvin R.; Thain, John W.

1976-01-01

Relative to test and criterion parameters and cutting scores, the correlation coefficient, sample size, and number of samples to be drawn (all inputs), this program calculates decision classification rates across samples and for combined samples. Several other related indices are also computed. (Author)

Identification of speech transients using variable frame rate analysis and wavelet packets.

PubMed

Rasetshwane, Daniel M; Boston, J Robert; Li, Ching-Chung

2006-01-01

Speech transients are important cues for identifying and discriminating speech sounds. Yoo et al. and Tantibundhit et al. were successful in identifying speech transients and, emphasizing them, improving the intelligibility of speech in noise. However, their methods are computationally intensive and unsuitable for real-time applications. This paper presents a method to identify and emphasize speech transients that combines subband decomposition by the wavelet packet transform with variable frame rate (VFR) analysis and unvoiced consonant detection. The VFR analysis is applied to each wavelet packet to define a transitivity function that describes the extent to which the wavelet coefficients of that packet are changing. Unvoiced consonant detection is used to identify unvoiced consonant intervals and the transitivity function is amplified during these intervals. The wavelet coefficients are multiplied by the transitivity function for that packet, amplifying the coefficients localized at times when they are changing and attenuating coefficients at times when they are steady. Inverse transform of the modified wavelet packet coefficients produces a signal corresponding to speech transients similar to the transients identified by Yoo et al. and Tantibundhit et al. A preliminary implementation of the algorithm runs more efficiently.

Lepton asymmetry rate from quantum field theory: NLO in the hierarchical limit

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

Bödeker, D.; Sangel, M., E-mail: bodeker@physik.uni-bielefeld.de, E-mail: msangel@physik.uni-bielefeld.de

2017-06-01

The rates for generating a matter-antimatter asymmetry in extensions of the Standard Model (SM) containing right-handed neutrinos are the most interesting and least trivial co\\-efficients in the rate equations for baryogenesis through thermal leptogenesis. We obtain a relation of these rates to finite-temperature real-time correlation functions, similar to the Kubo formulas for transport coefficients. Then we consider the case of hierarchical masses for the sterile neutrinos. At leading order in their Yukawa couplings we find a simple master formula which relates the rates to a single finite temperature three-point spectral function. It is valid to all orders in g ,more » where g denotes a SM gauge or quark Yukawa coupling. We use it to compute the rate for generating a matter-antimatter asymmetry at next-to-leading order in g in the non-relativistic regime. The corrections are of order g {sup 2}, and they amount to 4% or less.« less

Crude and intrinsic birth rates for Asian countries.

PubMed

Rele, J R

1978-01-01

An attempt to estimate birth rates for Asian countries. The main sources of information in developing countries has been census age-sex distribution, although inaccuracies in the basic data have made it difficult to reach a high degree of accuracy. Different methods bring widely varying results. The methodology presented here is based on the use of the conventional child-woman ratio from the census age-sex distribution, with a rough estimate of the expectation of life at birth. From the established relationships between child-woman ratio and the intrinsic birth rate of the nature y = a + bx + cx(2) at each level of life expectation, the intrinsic birth rate is first computed using coefficients already computed. The crude birth rate is obtained using the adjustment based on the census age-sex distribution. An advantage to this methodology is that the intrinsic birth rate, normally an involved computation, can be obtained relatively easily as a biproduct of the crude birth rates and the bases for the calculations for each of 33 Asian countries, in some cases over several time periods.

PROPOSED MODIFICATIONS OF K2-TEMPERATURE RELATION AND LEAST SQUARES ESTIMATES OF BOD (BIOCHEMICAL OXYGEN DEMAND) PARAMETERS

EPA Science Inventory

A technique is presented for finding the least squares estimates for the ultimate biochemical oxygen demand (BOD) and rate coefficient for the BOD reaction without resorting to complicated computer algorithms or subjective graphical methods. This may be used in stream water quali...

Vibration-translation energy transfer in anharmonic diatomic molecules. 2: The vibrational quantum number dependence

NASA Technical Reports Server (NTRS)

Mckenzie, R. L.

1975-01-01

A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom was used to predict the variation of thermally averaged vibration-translation rate coefficients with temperature and initial-state quantum number. Multiple oscillator states were included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model was also used as a basis for evaluating several less complete but analytic models. Two computationally simple analytic approximations were found that successfully reproduced the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations were also identified. The relative rates of multiple-quantum transitions from excited states were evaluated for several molecular types.

Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons.

PubMed

Vandeputte, Aäron G; Sabbe, Maarten K; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

2007-11-22

Thermochemical and kinetic data were calculated at four cost-effective levels of theory for a set consisting of five hydrogen abstraction reactions between hydrocarbons for which experimental data are available. The selection of a reliable, yet cost-effective method to study this type of reactions for a broad range of applications was done on the basis of comparison with experimental data or with results obtained from computationally demanding high level of theory calculations. For this benchmark study two composite methods (CBS-QB3 and G3B3) and two density functional theory (DFT) methods, MPW1PW91/6-311G(2d,d,p) and BMK/6-311G(2d,d,p), were selected. All four methods succeeded well in describing the thermochemical properties of the five studied hydrogen abstraction reactions. High-level Weizmann-1 (W1) calculations indicated that CBS-QB3 succeeds in predicting the most accurate reaction barrier for the hydrogen abstraction of methane by methyl but tends to underestimate the reaction barriers for reactions where spin contamination is observed in the transition state. Experimental rate coefficients were most accurately predicted with CBS-QB3. Therefore, CBS-QB3 was selected to investigate the influence of both the 1D hindered internal rotor treatment about the forming bond (1D-HR) and tunneling on the rate coefficients for a set of 21 hydrogen abstraction reactions. Three zero curvature tunneling (ZCT) methods were evaluated (Wigner, Skodje & Truhlar, Eckart). As the computationally more demanding centrifugal dominant small curvature semiclassical (CD-SCS) tunneling method did not yield significantly better agreement with experiment compared to the ZCT methods, CD-SCS tunneling contributions were only assessed for the hydrogen abstractions by methyl from methane and ethane. The best agreement with experimental rate coefficients was found when Eckart tunneling and 1D-HR corrections were applied. A mean deviation of a factor 6 on the rate coefficients is found for the complete set of 21 reactions at temperatures ranging from 298 to 1000 K. Tunneling corrections play a critical role in obtaining accurate rate coefficients, especially at lower temperatures, whereas the hindered rotor treatment only improves the agreement with experiment in the high-temperature range.

Columbia: The first five flights entry heating data series. Volume 2: The OMS Pod

NASA Technical Reports Server (NTRS)

Williams, S. D.

1983-01-01

Entry heating flight data and wind tunnel data on the OMS Pod are presented for the first five flights of the Space Shuttle Orbiter. The heating rate data are presented in terms of normalized film heat transfer coefficients as a function of angle-of-attack, Mach number, and normal shock Reynolds number. The surface heating rates and temperatures were obtained via the JSC NONLIN/INVERSE computer program. Time history plots of the surface heating rates and temperatures are also presented.

Correlation of radiation dose and heart rate in dual-source computed tomography coronary angiography.

PubMed

Laspas, Fotios; Tsantioti, Dimitra; Roussakis, Arkadios; Kritikos, Nikolaos; Efthimiadou, Roxani; Kehagias, Dimitrios; Andreou, John

2011-04-01

Computed tomography coronary angiography (CTCA) has been widely used since the introduction of 64-slice scanners and dual-source CT technology, but the relatively high radiation dose remains a major concern. To evaluate the relationship between radiation exposure and heart rate (HR), in dual-source CTCA. Data from 218 CTCA examinations, performed with a dual-source 64-slices scanner, were statistically evaluated. Effective radiation dose, expressed in mSv, was calculated as the product of the dose-length product (DLP) times a conversion coefficient for the chest (mSv = DLPx0.017). Heart rate range and mean heart rate, expressed in beats per minute (bpm) of each individual during CTCA, were also provided by the system. Statistical analysis of effective dose and heart rate data was performed by using Pearson correlation coefficient and two-sample t-test. Mean HR and effective dose were found to have a borderline positive relationship. Individuals with a mean HR >65 bpm observed to receive a statistically significant higher effective dose as compared to those with a mean HR ≤65 bpm. Moreover, a strong correlation between effective dose and variability of HR of more than 20 bpm was observed. Dual-source CT scanners are considered to have the capability to provide diagnostic examinations even with high HR and arrhythmias. However, it is desirable to keep the mean heart rate below 65 bpm and heart rate fluctuation less than 20 bpm in order to reduce the radiation exposure.

On the Development of a New Nonequilibrium Chemistry Model for Mars Entry

NASA Technical Reports Server (NTRS)

Jaffe, R. L.; Schwenke, D. W.; Chaban, G. M.; Prabhu, D. K.; Johnston, C. O.; Panesi, M.

2017-01-01

This paper represents a summary of results to date of an on-going effort at NASA Ames Research Center to develop a physics-based non-equilibrium model for hypersonic entry into the Martian atmosphere. Our approach is to first compute potential energy surfaces based on accurate solutions of the electronic Schroedinger equation and then use quasiclassical trajectory calculations to obtain reaction cross sections and rate coefficients based on these potentials. We have presented new rate coefficients for N2 dissociation and CO dissociation and exchange reactions. These results illustrate shortcomings with some of the rate coefficients in Parks original T-Tv model for Mars entries and with some of the 30-45 year old shock tube data. We observe that the shock tube experiments of CO + O dissociation did not adequately account for the exchange reaction that leads to formation of C + O2. This reaction is actually the primary channel for CO removal in the shock layer at temperatures below 10,000 K, because the reaction enthalpy for exchange is considerably lower than the comparable value for dissociation.

A theoretical reassessment of microbial maintenance and implications for microbial ecology modeling.

PubMed

Wang, Gangsheng; Post, Wilfred M

2012-09-01

We attempted to reconcile three microbial maintenance models (Herbert, Pirt, and Compromise) through a theoretical reassessment. We provided a rigorous proof that the true growth yield coefficient (Y(G)) is the ratio of the specific maintenance rate (a in Herbert) to the maintenance coefficient (m in Pirt). Other findings from this study include: (1) the Compromise model is identical to the Herbert for computing microbial growth and substrate consumption, but it expresses the dependence of maintenance on both microbial biomass and substrate; (2) the maximum specific growth rate in the Herbert (μ(max,H)) is higher than those in the other two models (μ(max,P) and μ(max,C)), and the difference is the physiological maintenance factor (m(q) = a); and (3) the overall maintenance coefficient (m(T)) is more sensitive to m(q) than to the specific growth rate (μ(G)) and Y(G). Our critical reassessment of microbial maintenance provides a new approach for quantifying some important components in soil microbial ecology models. © This article is a US government work and is in the public domain in the USA.

Rotational cross sections and rate coefficients of aluminium monoxide AlO(X2Σ+) induced by its collision with He(1 S) at low temperature

NASA Astrophysics Data System (ADS)

Tchakoua, Théophile; Nkot Nkot, Pierre René; Fifen, Jean Jules; Nsangou, Mama; Motapon, Ousmanou

2018-06-01

We present the first potential energy surface (PES) for the AlO(X2Σ+)-He(1 S) van der Waals complex. This PES has been calculated at the RCCSD(T) level of theory. The mixed Gaussian/Exponential Extrapolation Scheme of complete basis set [CBS(D,T,Q)] was employed. The PES was fitted using global analytical method. This fitted PES was used subsequently in the close-coupling approach for the computation of the state-to-state collisional excitation cross sections of the fine-structure levels of the AlO-He complex. Collision energies were taken up to 2500 cm-1 and they yield after thermal averaging, state-to-state rate coefficients up to 300 K. The propensity rules between the lowest fine-structure levels were studied. These rules show, on one hand, a strong propensity in favour of odd ΔN transitions, and on the other hand, that cross sections and collisional rate coefficients for Δj = ΔN transitions are larger than those for Δj ≠ ΔN transitions.

Rater reliability and concurrent validity of the Keyboard Personal Computer Style instrument (K-PeCS).

PubMed

Baker, Nancy A; Cook, James R; Redfern, Mark S

2009-01-01

This paper describes the inter-rater and intra-rater reliability, and the concurrent validity of an observational instrument, the Keyboard Personal Computer Style instrument (K-PeCS), which assesses stereotypical postures and movements associated with computer keyboard use. Three trained raters independently rated the video clips of 45 computer keyboard users to ascertain inter-rater reliability, and then re-rated a sub-sample of 15 video clips to ascertain intra-rater reliability. Concurrent validity was assessed by comparing the ratings obtained using the K-PeCS to scores developed from a 3D motion analysis system. The overall K-PeCS had excellent reliability [inter-rater: intra-class correlation coefficients (ICC)=.90; intra-rater: ICC=.92]. Most individual items on the K-PeCS had from good to excellent reliability, although six items fell below ICC=.75. Those K-PeCS items that were assessed for concurrent validity compared favorably to the motion analysis data for all but two items. These results suggest that most items on the K-PeCS can be used to reliably document computer keyboarding style.

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

Dang, Liem X.; Vo, Quynh N.; Nilsson, Mikael

We report one of the first simulations using a classical rate theory approach to predict the mechanism of the exchange process between water and aqueous uranyl ions. Using our water and ion-water polarizable force fields and molecular dynamics techniques, we computed the potentials of mean force for the uranyl ion-water pair as the function of pressures at ambient temperature. Subsequently, these simulated potentials of mean force were used to calculate rate constants using the transition rate theory; the time dependent transmission coefficients were also examined using the reactive flux method and Grote-Hynes treatments of the dynamic response of the solvent.more » The computed activation volumes using transition rate theory and the corrected rate constants are positive, thus the mechanism of this particular water-exchange is a dissociative process. We discuss our rate theory results and compare them with previously studies in which non-polarizable force fields were used. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less

Gas exchange rates across the sediment-water and air-water interfaces in south San Francisco Bay

USGS Publications Warehouse

Hartman, Blayne; Hammond, Douglas E.

1984-01-01

Radon 222 concentrations in the water and sedimentary columns and radon exchange rates across the sediment-water and air-water interfaces have been measured in a section of south San Francisco Bay. Two independent methods have been used to determine sediment-water exchange rates, and the annual averages of these methods agree within the uncertainty of the determinations, about 20%. The annual average of benthic fluxes from shoal areas is nearly a factor of 2 greater than fluxes from the channel areas. Fluxes from the shoal and channel areas exceed those expected from simple molecular diffusion by factors of 4 and 2, respectively, apparently due to macrofaunal irrigation. Values of the gas transfer coefficient for radon exchange across the air-water interface were determined by constructing a radon mass balance for the water column and by direct measurement using floating chambers. The chamber method appears to yield results which are too high. Transfer coefficients computed using the mass balance method range from 0.4 m/day to 1.8 m/day, with a 6-year average of 1.0 m/day. Gas exchange is linearly dependent upon wind speed over a wind speed range of 3.2–6.4 m/s, but shows no dependence upon current velocity. Gas transfer coefficients predicted from an empirical relationship between gas exchange rates and wind speed observed in lakes and the oceans are within 30% of the coefficients determined from the radon mass balance and are considerably more accurate than coefficients predicted from theoretical gas exchange models.

Rapid calculation of radiative heating rates and photodissociation rates in inhomogeneous multiple scattering atmospheres

NASA Technical Reports Server (NTRS)

Toon, Owen B.; Mckay, C. P.; Ackerman, T. P.; Santhanam, K.

1989-01-01

The solution of the generalized two-stream approximation for radiative transfer in homogeneous multiple scattering atmospheres is extended to vertically inhomogeneous atmospheres in a manner which is numerically stable and computationally efficient. It is shown that solar energy deposition rates, photolysis rates, and infrared cooling rates all may be calculated with the simple modifications of a single algorithm. The accuracy of the algorithm is generally better than 10 percent, so that other uncertainties, such as in absorption coefficients, may often dominate the error in calculation of the quantities of interest to atmospheric studies.

Rotational Quenching Study in Isovalent H+ + CO and H+ + CS Systems

NASA Astrophysics Data System (ADS)

Kaur, Rajwant; Dhilip Kumar, T. J.

2016-06-01

Cooling and trapping of polar molecules has attracted attention at cold and ultracold temperatures. Extended study of molecular inelastic collision processes of polar interstellar species with proton finds an important astrophysical application to model interstellar medium. Present study includes computation of rate coefficient for molecular rotational quenching process in proton collision with isovalent CO and CS molecules using quantum dynamical close-coupling calculations. Full dimensional ab initio potential energy surfaces have been computed for the ground state for both the systems using internally contracted multireference configuration interaction method and basis sets. Quantum scattering calculations for rotational quenching of isovalent species are studied in the rigid-rotor approximation with CX (X=O, S) bond length fixed at an experimental equilibrium value of 2.138 and 2.900 a.u., respectively. Asymptotic potentials are computed using the dipole and quadrupole moments, and the dipole polarizability components. The resulting long-range potentials with the short-range ab initio interaction potentials have been fitted to study the anisotropy of the rigid-rotor surface using the multipolar expansion coefficients. Rotational quenching cross-section and corresponding rates from j=4 level of CX to lower j' levels have been obtained and found to obey Wigner's threshold law at ultra cold temperatures.

An extended BET format for La RC shuttle experiments: Definition and development

NASA Technical Reports Server (NTRS)

Findlay, J. T.; Kelly, G. M.; Henry, M. W.

1981-01-01

A program for shuttle post-flight data reduction is discussed. An extended Best Estimate Trajectory (BET) file was developed. The extended format results in some subtle changes to the header record. The major change is the addition of twenty-six words to each data record. These words include atmospheric related parameters, body axis rate and acceleration data, computed aerodynamic coefficients, and angular accelerations. These parameters were added to facilitate post-flight aerodynamic coefficient determinations as well as shuttle entry air data sensor analyses. Software (NEWBET) was developed to generate the extended BET file utilizing the previously defined ENTREE BET, a dynamic data file which may be either derived inertial measurement unit data or aerodynamic coefficient instrument package data, and some atmospheric information.

All-optical 1st- and 2nd-order differential equation solvers with large tuning ranges using Fabry-Pérot semiconductor optical amplifiers.

PubMed

Chen, Kaisheng; Hou, Jie; Huang, Zhuyang; Cao, Tong; Zhang, Jihua; Yu, Yuan; Zhang, Xinliang

2015-02-09

We experimentally demonstrate an all-optical temporal computation scheme for solving 1st- and 2nd-order linear ordinary differential equations (ODEs) with tunable constant coefficients by using Fabry-Pérot semiconductor optical amplifiers (FP-SOAs). By changing the injection currents of FP-SOAs, the constant coefficients of the differential equations are practically tuned. A quite large constant coefficient tunable range from 0.0026/ps to 0.085/ps is achieved for the 1st-order differential equation. Moreover, the constant coefficient p of the 2nd-order ODE solver can be continuously tuned from 0.0216/ps to 0.158/ps, correspondingly with the constant coefficient q varying from 0.0000494/ps(2) to 0.006205/ps(2). Additionally, a theoretical model that combining the carrier density rate equation of the semiconductor optical amplifier (SOA) with the transfer function of the Fabry-Pérot (FP) cavity is exploited to analyze the solving processes. For both 1st- and 2nd-order solvers, excellent agreements between the numerical simulations and the experimental results are obtained. The FP-SOAs based all-optical differential-equation solvers can be easily integrated with other optical components based on InP/InGaAsP materials, such as laser, modulator, photodetector and waveguide, which can motivate the realization of the complicated optical computing on a single integrated chip.

Collisional excitation of sulfur dioxide by molecular hydrogen in warm molecular clouds

NASA Astrophysics Data System (ADS)

Balança, Christian; Spielfiedel, Annie; Feautrier, Nicole

2016-08-01

Interpretation of SO2 line emission in warm environments requires a detailed knowledge of collisional rate coefficients for a wide range of levels and temperatures. Using an accurate theoretical interaction potential for SO2-H2, rate coefficients for collisions of SO2 with para and ortho-H2 for the 31 first SO2, rotational levels are calculated for temperatures up to 500 K using the coupled states (CS) approximation. From a comparison with previously published close-coupling (CC) results, it was shown that the two sets of data agree within 20-30 per cent for both para- and ortho-H2 collisions. As previously found within the CC approach, the CS rate coefficients with ortho and para-H2 differ by a factor of 2 in average, the largest being mainly the rates for collisions with ortho-H2. For higher levels and temperatures, rate constants were computed within the infinite order sudden (IOS) approximation. Rate coefficients were obtained for the lowest 410 rotational levels of SO2 in the 100-1000 K temperature range. A comparison at 30, 100 and 300 K of the IOS data with the corresponding para-H2 CS results indicates that the IOS approximation systematically underestimates the CS results by a factor up to 2 at the lowest temperatures. As expected, IOS and CS rates are in a better agreement at higher temperatures. Considering that the IOS theory was developed for collisions with para-H2, this approach cannot describe with the same accuracy collisions with ortho-H2. So, our IOS data may be considered as quite reliable for collisions with para-H2 and less accurate for collisions with ortho-H2.

Unsteady Analysis of Blade and Tip Heat Transfer as Influenced by the Upstream Momentum and Thermal Wakes

NASA Technical Reports Server (NTRS)

Ameri, Ali A.; Rigby, David L.; Steinthorsson, Erlendur; Heidmann, James D.; Fabian, John C.

2008-01-01

The effect of the upstream wake on the blade heat transfer has been numerically examined. The geometry and the flow conditions of the first stage turbine blade of GE s E3 engine with a tip clearance equal to 2 percent of the span was utilized. Based on numerical calculations of the vane, a set of wake boundary conditions were approximated, which were subsequently imposed upon the downstream blade. This set consisted of the momentum and thermal wakes as well as the variation in modeled turbulence quantities of turbulence intensity and the length scale. Using a one-blade periodic domain, the distributions of unsteady heat transfer rate on the turbine blade and its tip, as affected by the wake, were determined. Such heat transfer coefficient distribution was computed using the wall heat flux and the adiabatic wall temperature to desensitize the heat transfer coefficient to the wall temperature. For the determination of the wall heat flux and the adiabatic wall temperatures, two sets of computations were required. The results were used in a phase-locked manner to compute the unsteady or steady heat transfer coefficients. It has been found that the unsteady wake has some effect on the distribution of the time averaged heat transfer coefficient on the blade and that this distribution is different from the distribution that is obtainable from a steady computation. This difference was found to be as large as 20 percent of the average heat transfer on the blade surface. On the tip surface, this difference is comparatively smaller and can be as large as four percent of the average.

A Numerical Analysis of Heat Transfer and Effectiveness on Film Cooled Turbine Blade Tip Models

NASA Technical Reports Server (NTRS)

Ameri, A. A.; Rigby, D. L.

1999-01-01

A computational study has been performed to predict the distribution of convective heat transfer coefficient on a simulated blade tip with cooling holes. The purpose of the examination was to assess the ability of a three-dimensional Reynolds-averaged Navier-Stokes solver to predict the rate of tip heat transfer and the distribution of cooling effectiveness. To this end, the simulation of tip clearance flow with blowing of Kim and Metzger was used. The agreement of the computed effectiveness with the data was quite good. The agreement with the heat transfer coefficient was not as good but improved away from the cooling holes. Numerical flow visualization showed that the uniformity of wetting of the surface by the film cooling jet is helped by the reverse flow due to edge separation of the main flow.

Cross sections and rate coefficients for inner-shell excitation of Li-like ions with 6 < Z < 42

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Safronova, M. S.; Kato, T.

1996-07-01

Excitation cross sections and rate coefficients by electron impact were calculated for the 1s22s-1s2s2p, 1s22s-1s2s2 and 1s22s-1s2p2 transitions of the Li-like ions (C IV, N V, O VI, Ne VIII, Mg X, Al XI, Si XII, S XIV, Ar XVI, Ca XVIII, Ti XX, Fe XXIV, Ni XXVI, Zn XXVIII, Ge XXX, Se XXXII, Kr XXXIV and Mo XXXX) in the Coulomb-Born approximation with exchange including relativistic effects and configuration interaction. Level energies, mixing coefficients and transition wavelengths and probabilities were also computed. Calculations performed by the 1/Z perturbation theory and Coulomb-Born approximation are compared with the R-matrix method and the distorted-wave approximation were Z is the nuclear charge. Formulae obtained for the angular factors of n-electron atomic system allow one to generalize this method to an arbitrary system of highly charged ions.

Computational Fluid Dynamics Based Extraction of Heat Transfer Coefficient in Cryogenic Propellant Tanks

NASA Technical Reports Server (NTRS)

Yang, H. Q.; West, Jeff

2015-01-01

Current reduced-order thermal model for cryogenic propellant tanks is based on correlations built for flat plates collected in the 1950's. The use of these correlations suffers from: inaccurate geometry representation; inaccurate gravity orientation; ambiguous length scale; and lack of detailed validation. The work presented under this task uses the first-principles based Computational Fluid Dynamics (CFD) technique to compute heat transfer from tank wall to the cryogenic fluids, and extracts and correlates the equivalent heat transfer coefficient to support reduced-order thermal model. The CFD tool was first validated against available experimental data and commonly used correlations for natural convection along a vertically heated wall. Good agreements between the present prediction and experimental data have been found for flows in laminar as well turbulent regimes. The convective heat transfer between tank wall and cryogenic propellant, and that between tank wall and ullage gas were then simulated. The results showed that commonly used heat transfer correlations for either vertical or horizontal plate over predict heat transfer rate for the cryogenic tank, in some cases by as much as one order of magnitude. A characteristic length scale has been defined that can correlate all heat transfer coefficients for different fill levels into a single curve. This curve can be used for the reduced-order heat transfer model analysis.

Fine-structure resolved rotational transitions and database for CN+H2 collisions

NASA Astrophysics Data System (ADS)

Burton, Hannah; Mysliwiec, Ryan; Forrey, Robert C.; Yang, B. H.; Stancil, P. C.; Balakrishnan, N.

2018-06-01

Cross sections and rate coefficients for CN+H2 collisions are calculated using the coupled states (CS) approximation. The calculations are benchmarked against more accurate close-coupling (CC) calculations for transitions between low-lying rotational states. Comparisons are made between the two formulations for collision energies greater than 10 cm-1. The CS approximation is used to construct a database which includes highly excited rotational states that are beyond the practical limitations of the CC method. The database includes fine-structure resolved rotational quenching transitions for v = 0 and j ≤ 40, where v and j are the vibrational and rotational quantum numbers of the initial state of the CN molecule. Rate coefficients are computed for both para-H2 and ortho-H2 colliders. The results are shown to be in good agreement with previous calculations, however, the rates are substantially different from mass-scaled CN+He rates that are often used in astrophysical models.

APOLLO: a general code for transport, slowing-down and thermalization calculations in heterogeneous media

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

Kavenoky, A.

1973-01-01

From national topical meeting on mathematical models and computational techniques for analysis of nuclear systems; Ann Arbor, Michigan, USA (8 Apr 1973). In mathematical models and computational techniques for analysis of nuclear systems. APOLLO calculates the space-and-energy-dependent flux for a one dimensional medium, in the multigroup approximation of the transport equation. For a one dimensional medium, refined collision probabilities have been developed for the resolution of the integral form of the transport equation; these collision probabilities increase accuracy and save computing time. The interaction between a few cells can also be treated by the multicell option of APOLLO. The diffusionmore » coefficient and the material buckling can be computed in the various B and P approximations with a linearly anisotropic scattering law, even in the thermal range of the spectrum. Eventually this coefficient is corrected for streaming by use of Benoist's theory. The self-shielding of the heavy isotopes is treated by a new and accurate technique which preserves the reaction rates of the fundamental fine structure flux. APOLLO can perform a depletion calculation for one cell, a group of cells or a complete reactor. The results of an APOLLO calculation are the space-and-energy-dependent flux, the material buckling or any reaction rate; these results can also be macroscopic cross sections used as input data for a 2D or 3D depletion and diffusion code in reactor geometry. 10 references. (auth)« less

DCE-MRI-Derived Volume Transfer Constant (Ktrans) and DWI Apparent Diffusion Coefficient as Predictive Markers of Short- and Long-Term Efficacy of Chemoradiotherapy in Patients With Esophageal Cancer.

PubMed

Ye, Zhi-Min; Dai, Shu-Jun; Yan, Feng-Qin; Wang, Lei; Fang, Jun; Fu, Zhen-Fu; Wang, Yue-Zhen

2018-01-01

This study aimed to evaluate both the short- and long-term efficacies of chemoradiotherapy in relation to the treatment of esophageal cancer . This was achieved through the use of dynamic contrast-enhanced magnetic resonance imaging-derived volume transfer constant and diffusion weighted imaging-derived apparent diffusion coefficient . Patients with esophageal cancer were assigned into the sensitive and resistant groups based on respective efficacies in chemoradiotherapy. Dynamic contrast-enhanced magnetic resonance imaging and diffusion weighted imaging were used to measure volume transfer constant and apparent diffusion coefficient, while computed tomography was used to calculate tumor size reduction rate. Pearson correlation analyses were conducted to analyze correlation between volume transfer constant, apparent diffusion coefficient, and the tumor size reduction rate. Receiver operating characteristic curve was constructed to analyze the short-term efficacy of volume transfer constant and apparent diffusion coefficient, while Kaplan-Meier curve was employed for survival rate analysis. Cox proportional hazard model was used for the risk factors for prognosis of patients with esophageal cancer. Our results indicated reduced levels of volume transfer constant, while increased levels were observed in ADC min , ADC mean , and ADC max following chemoradiotherapy. A negative correlation was determined between ADC min , ADC mean , and ADC max , as well as in the tumor size reduction rate prior to chemoradiotherapy, whereas a positive correlation was uncovered postchemoradiotherapy. Volume transfer constant was positively correlated with tumor size reduction rate both before and after chemoradiotherapy. The 5-year survival rate of patients with esophageal cancer having high ADC min , ADC mean , and ADC max and volume transfer constant before chemoradiotherapy was greater than those with respectively lower values. According to the Cox proportional hazard model, ADC mean , clinical stage, degree of differentiation, and tumor stage were all confirmed as being independent risk factors in regard to the prognosis of patients with EC. The findings of this study provide evidence suggesting that volume transfer constant and apparent diffusion coefficient as being tools allowing for the evaluation of both the short- and long-term efficacies of chemoradiotherapy esophageal cancer treatment.

The rotational excitation of HF by H

NASA Astrophysics Data System (ADS)

Desrousseaux, Benjamin; Lique, François

2018-06-01

The HF molecule is a key tracer of molecular hydrogen in diffuse interstellar medium (ISM). Accurate modelling of the HF abundance in such media requires one to model its excitation by both radiation and collisions. In diffuse ISM, the dominant collisional partners are atomic and molecular hydrogen. We report quantum time-independent calculations of collisional cross-sections and rate coefficients for the rotational excitation of HF by H. The reactive hydrogen exchange channels are taken into account in the scattering calculations. For the first time, HF-H rate coefficients are provided for temperature ranging from 10 to 500 K. The strongest collision-induced rotational HF transitions are those with Δj = 1, and the order of magnitude of the new HF-H rate coefficients is similar to that of the HF-H2 ones previously computed. As a first application, we simulate the excitation of HF by both H and H2 in typical diffuse ISM. We show that, depending on the rotational transition, hydrogen atoms increase or decrease the simulated excitation temperatures compared to collisional excitation only due to H2 molecules. Such results suggest that the new HF-H collisional data have to be used for properly modelling the abundance of HF in diffuse ISM.

EMPIRICAL DETERMINATION OF EINSTEIN A-COEFFICIENT RATIOS OF BRIGHT [Fe II] LINES

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

Giannini, T.; Antoniucci, S.; Nisini, B.

The Einstein spontaneous rates (A-coefficients) of Fe{sup +} lines have been computed by several authors with results that differ from each other by up to 40%. Consequently, models for line emissivities suffer from uncertainties that in turn affect the determination of the physical conditions at the base of line excitation. We provide an empirical determination of the A-coefficient ratios of bright [Fe II] lines that would represent both a valid benchmark for theoretical computations and a reference for the physical interpretation of the observed lines. With the ESO-Very Large Telescope X-shooter instrument between 3000 Å and 24700 Å, we obtainedmore » a spectrum of the bright Herbig-Haro object HH 1. We detect around 100 [Fe II] lines, some of which with a signal-to-noise ratios ≥100. Among these latter lines, we selected those emitted by the same level, whose dereddened intensity ratios are direct functions of the Einstein A-coefficient ratios. From the same X-shooter spectrum, we got an accurate estimate of the extinction toward HH 1 through intensity ratios of atomic species, H I  recombination lines and H{sub 2} ro-vibrational transitions. We provide seven reliable A-coefficient ratios between bright [Fe II] lines, which are compared with the literature determinations. In particular, the A-coefficient ratios involving the brightest near-infrared lines (λ12570/λ16440 and λ13209/λ16440) are in better agreement with the predictions by the Quinet et al. relativistic Hartree-Fock model. However, none of the theoretical models predict A-coefficient ratios in agreement with all of our determinations. We also show that literature data of near-infrared intensity ratios better agree with our determinations than with theoretical expectations.« less

Effect of turbulence on the disintegration rate of flushable consumer products.

PubMed

Karadagli, Fatih; Rittmann, Bruce E; McAvoy, Drew C; Richardson, John E

2012-05-01

A previously developed model for the physical disintegration of flushable consumer products is expanded by investigating the effects of turbulence on the rate of physical disintegration. Disintegration experiments were conducted with cardboard tampon applicators at 100, 150, and 200 rotations per minute, corresponding to Reynold's numbers of 25,900, 39,400, and 52,900, respectively, which were estimated by using computational fluid dynamics modeling. The experiments were simulated with the disintegration model to obtain best-fit values of the kinetic and distribution parameters. Computed rate coefficients (ki) for all solid sizes (i.e., greater than 8, 4 to 8, 2 to 4, and 1 to 2 mm) increased strongly with Reynold's number or rotational speed. Thus, turbulence strongly affected the disintegration rate of flushable products, and the relationship of the ki values to Reynold's number can be included in mathematical representations of physical disintegration.

Inviscid Flow Computations of the Shuttle Orbiter for Mach 10 and 15 and Angle of Attack 40 to 60 Degrees

NASA Technical Reports Server (NTRS)

Prabhu, Ramadas K.; Sutton, Kenneth (Technical Monitor)

2001-01-01

This report documents the results of a computational study done to compute the inviscid longitudinal aerodynamic characteristics of the Space Shuttle Orbiter for Mach numbers 10 and 15 at angles of attack of 40, 50, 55, and 60 degrees. These computations were done to provide limited aerodynamic data in support of the Orbiter contingency abort task. The Orbiter had all the control surfaces in the undeflected position. The unstructured grid software FELISA was used for these computations with the equilibrium air option. Normal and axial force coefficients and pitching moment coefficients were computed. The hinge moment coefficients of the body flap and the inboard and outboard elevons were also computed. These results were compared with Orbiter Air Data Book (OADB) data and those computed using GASP. The comparison with the GASP results showed very good agreement in Cm and Ca at all the points. The computed axial force coefficients were smaller than those computed by GASP. There were noticeable differences between the present results and those in the OADB at angles of attack greater than 50 degrees.

A CU-Level Rate and Distortion Estimation Scheme for RDO of Hardware-Friendly HEVC Encoders Using Low-Complexity Integer DCTs.

PubMed

Lee, Bumshik; Kim, Munchurl

2016-08-01

In this paper, a low complexity coding unit (CU)-level rate and distortion estimation scheme is proposed for High Efficiency Video Coding (HEVC) hardware-friendly implementation where a Walsh-Hadamard transform (WHT)-based low-complexity integer discrete cosine transform (DCT) is employed for distortion estimation. Since HEVC adopts quadtree structures of coding blocks with hierarchical coding depths, it becomes more difficult to estimate accurate rate and distortion values without actually performing transform, quantization, inverse transform, de-quantization, and entropy coding. Furthermore, DCT for rate-distortion optimization (RDO) is computationally high, because it requires a number of multiplication and addition operations for various transform block sizes of 4-, 8-, 16-, and 32-orders and requires recursive computations to decide the optimal depths of CU or transform unit. Therefore, full RDO-based encoding is highly complex, especially for low-power implementation of HEVC encoders. In this paper, a rate and distortion estimation scheme is proposed in CU levels based on a low-complexity integer DCT that can be computed in terms of WHT whose coefficients are produced in prediction stages. For rate and distortion estimation in CU levels, two orthogonal matrices of 4×4 and 8×8 , which are applied to WHT that are newly designed in a butterfly structure only with addition and shift operations. By applying the integer DCT based on the WHT and newly designed transforms in each CU block, the texture rate can precisely be estimated after quantization using the number of non-zero quantized coefficients and the distortion can also be precisely estimated in transform domain without de-quantization and inverse transform required. In addition, a non-texture rate estimation is proposed by using a pseudoentropy code to obtain accurate total rate estimates. The proposed rate and the distortion estimation scheme can effectively be used for HW-friendly implementation of HEVC encoders with 9.8% loss over HEVC full RDO, which much less than 20.3% and 30.2% loss of a conventional approach and Hadamard-only scheme, respectively.

A quantitative approach to the loading rate of seismogenic sources in Italy

NASA Astrophysics Data System (ADS)

Caporali, Alessandro; Braitenberg, Carla; Montone, Paola; Rossi, Giuliana; Valensise, Gianluca; Viganò, Alfio; Zurutuza, Joaquin

2018-03-01

To investigate the transfer of elastic energy between a regional stress field and a set of localized faults we project the stress rate tensor inferred from the Italian GNSS velocity field onto faults selected from the Database of Individual Seismogenic Sources (DISS 3.2.0). For given Lamé constants and friction coefficient we compute the loading rate on each fault in terms of the Coulomb Failure Function (CFF) rate. By varying the strike, dip and rake angles around the nominal DISS values, we also estimate the geometry of planes that are optimally oriented for maximal CFF rate. Out of 86 Individual Seismogenic Sources (ISSs), all well covered by GNSS data, 78 to 81 (depending on the assumed friction coefficient) load energy at a rate of 0-4 kPa/yr. The faults displaying larger CFF rates (4 to 6 ± 1 kPa/yr) are located in the central Apennines and are all characterized by a significant strike-slip component. We also find that the loading rate of 75 per cent of the examined sources is less than 1 kPa/yr lower than that of optimally oriented faults. We also analyzed the 24 August and 30 October 2016, central Apennines earthquakes (Mw 6.0-6.5 respectively). The strike of their causative faults based on seismological and tectonic data and the geodetically inferred strike differ by < 30°. Some sources exhibit a strike oblique to the direction of maximum strain rate, suggesting that in some instances the present-day stress acts on inherited faults. The choice of the friction coefficient only marginally affects this result.

LSENS, a general chemical kinetics and sensitivity analysis code for gas-phase reactions: User's guide

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan; Bittker, David A.

1993-01-01

A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS, are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include static system, steady, one-dimensional, inviscid flow, shock initiated reaction, and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method, which works efficiently for the extremes of very fast and very slow reaction, is used for solving the 'stiff' differential equation systems that arise in chemical kinetics. For static reactions, sensitivity coefficients of all dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters can be computed. This paper presents descriptions of the code and its usage, and includes several illustrative example problems.

Computational investigation of fluid flow and heat transfer of an economizer by porous medium approach

NASA Astrophysics Data System (ADS)

Babu, C. Rajesh; Kumar, P.; Rajamohan, G.

2017-07-01

Computation of fluid flow and heat transfer in an economizer is simulated by a porous medium approach, with plain tubes having a horizontal in-line arrangement and cross flow arrangement in a coal-fired thermal power plant. The economizer is a thermal mechanical device that captures waste heat from the thermal exhaust flue gasses through heat transfer surfaces to preheat boiler feed water. In order to evaluate the fluid flow and heat transfer on tubes, a numerical analysis on heat transfer performance is carried out on an 110 t/h MCR (Maximum continuous rating) boiler unit. In this study, thermal performance is investigated using the computational fluid dynamics (CFD) simulation using ANSYS FLUENT. The fouling factor ε and the overall heat transfer coefficient ψ are employed to evaluate the fluid flow and heat transfer. The model demands significant computational details for geometric modeling, grid generation, and numerical calculations to evaluate the thermal performance of an economizer. The simulation results show that the overall heat transfer coefficient 37.76 W/(m2K) and economizer coil side pressure drop of 0.2 (kg/cm2) are found to be conformity within the tolerable limits when compared with existing industrial economizer data.

Study of flutter related computational procedures for minimum weight structural sizing of advanced aircraft, supplemental data

NASA Technical Reports Server (NTRS)

Oconnell, R. F.; Hassig, H. J.; Radovcich, N. A.

1975-01-01

Computational aspects of (1) flutter optimization (minimization of structural mass subject to specified flutter requirements), (2) methods for solving the flutter equation, and (3) efficient methods for computing generalized aerodynamic force coefficients in the repetitive analysis environment of computer-aided structural design are discussed. Specific areas included: a two-dimensional Regula Falsi approach to solving the generalized flutter equation; method of incremented flutter analysis and its applications; the use of velocity potential influence coefficients in a five-matrix product formulation of the generalized aerodynamic force coefficients; options for computational operations required to generate generalized aerodynamic force coefficients; theoretical considerations related to optimization with one or more flutter constraints; and expressions for derivatives of flutter-related quantities with respect to design variables.

Update of aircraft profile data for the Integrated Noise Model computer program, vol. 3 : appendix B aircraft performance coefficients

DOT National Transportation Integrated Search

1992-03-01

This report provides aircraft takeoff and landing profiles, : aircraft aerodynamic performance coefficients and engine : performance coefficients for the aircraft data base : (Database 9) in the Integrated Noise Model (INM) computer : program. Flight...

A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

NASA Technical Reports Server (NTRS)

Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.

1989-01-01

Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.

Rigid Body Rate Inference from Attitude Variation

NASA Technical Reports Server (NTRS)

Bar-Itzhack, I. Y.; Harman, Richard R.; Thienel, Julie K.

2006-01-01

In this paper we research the extraction of the angular rate vector from attitude information without differentiation, in particular from quaternion measurements. We show that instead of using a Kalman filter of some kind, it is possible to obtain good rate estimates, suitable for spacecraft attitude control loop damping, using simple feedback loops, thereby eliminating the need for recurrent covariance computation performed when a Kalman filter is used. This considerably simplifies the computations required for rate estimation in gyro-less spacecraft. Some interesting qualities of the Kalman filter gain are explored, proven and utilized. We examine two kinds of feedback loops, one with varying gain that is proportional to the well known Q matrix, which is computed using the measured quaternion, and the other type of feedback loop is one with constant coefficients. The latter type includes two kinds; namely, a proportional feedback loop, and a proportional-integral feedback loop. The various schemes are examined through simulations and their performance is compared. It is shown that all schemes are adequate for extracting the angular velocity at an accuracy suitable for control loop damping.

The explicit computation of integration algorithms and first integrals for ordinary differential equations with polynomials coefficients using trees

NASA Technical Reports Server (NTRS)

Crouch, P. E.; Grossman, Robert

1992-01-01

This note is concerned with the explicit symbolic computation of expressions involving differential operators and their actions on functions. The derivation of specialized numerical algorithms, the explicit symbolic computation of integrals of motion, and the explicit computation of normal forms for nonlinear systems all require such computations. More precisely, if R = k(x(sub 1),...,x(sub N)), where k = R or C, F denotes a differential operator with coefficients from R, and g member of R, we describe data structures and algorithms for efficiently computing g. The basic idea is to impose a multiplicative structure on the vector space with basis the set of finite rooted trees and whose nodes are labeled with the coefficients of the differential operators. Cancellations of two trees with r + 1 nodes translates into cancellation of O(N(exp r)) expressions involving the coefficient functions and their derivatives.

Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Louis G.; Trinkle, Dallas R.

2016-10-28

Here, we present an efficient methodology for computing solute-induced changes in lattice parameters and elastic stiffness coefficients Cij of single crystals using density functional theory. We also introduce a solute strain misfit tensor that quantifies how solutes change lattice parameters due to the stress they induce in the host crystal. Solutes modify the elastic stiffness coefficients through volumetric changes and by altering chemical bonds. We compute each of these contributions to the elastic stiffness coefficients separately, and verify that their sum agrees with changes in the elastic stiffness coefficients computed directly using fully optimized supercells containing solutes. Computing the twomore » elastic stiffness contributions separately is more computationally efficient and provides more information on solute effects than the direct calculations. We compute the solute dependence of polycrystalline averaged shear and Young's moduli from the solute dependence of the single-crystal Cij. We then apply this methodology to substitutional Al, B, Cu, Mn, Si solutes and octahedral interstitial C and N solutes in bcc Fe. Comparison with experimental data indicates that our approach accurately predicts solute-induced changes in the lattice parameter and elastic coefficients. The computed data can be used to quantify solute-induced changes in mechanical properties such as strength and ductility, and can be incorporated into mesoscale models to improve their predictive capabilities.« less

Radiative recombination data for tungsten ions: II. W{sup 47+}–W{sup 71+}

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

Trzhaskovskaya, M.B., E-mail: Trzhask@MT5605.spb.edu; Nikulin, V.K.

2014-07-15

New radiative recombination and photoionization cross sections, radiative recombination rate coefficients, and radiated power loss rate coefficients are presented for 23 tungsten impurity ions in plasmas. We consider ions from W{sup 47+} to W{sup 71+} that are of importance to fusion studies for ITER and for experiments using electron beam ion traps. The calculations are fully relativistic and all significant multipoles of the radiative field are taken into account. The Dirac–Fock method is used to compute the electron wavefunctions. Radiative recombination rates and radiated power loss rates are found using the relativistic Maxwell–Jüttner distribution of the continuum electron velocity. Themore » total radiative recombination cross sections are given in the electron energy range from 1 eV to ∼80keV. Partial cross sections for ground and excited states are approximated by an analytical expression involving five fit parameters. Radiative recombination rates and radiated power loss rates are calculated in the temperature range from 10{sup 4}K to 10{sup 9}K. The total radiative recombination rates are approximated by another analytical expression with four fit parameters.« less

Atomic Data on Inelastic Processes in Calcium–Hydrogen Collisions

NASA Astrophysics Data System (ADS)

Belyaev, A. K.; Voronov, Y. V.; Yakovleva, S. A.; Mitrushchenkov, A.; Guitou, M.; Feautrier, N.

2017-12-01

Inelastic cross sections and rate coefficients in Ca + H and Ca+ + H‑ collisions for all transitions between the 17 lowest covalent states plus one ionic molecular state are calculated based on the most recent ab initio adiabatic potentials for the 11 lowest molecular states, as well as on the model asymptotic potentials for higher-lying states, including the ground ionic molecular state. Nuclear dynamics is treated by the probability-current method and the multichannel formulas for the collision energy range 0.01–100 eV. The rates are computed for mutual neutralization, ion-pair formation, and (de-)excitation processes for the temperature range T = 1000–10,000 K. The calculations single out the partial processes with large and moderate rate coefficients. The largest rates correspond to the mutual neutralization into the {Ca}(4s5s{}3S), {Ca}(4s5p{}3P^\\circ ), {Ca}(4s5s{}1S), and {Ca}(4s5p{}{1}P^\\circ ) final states; at T = 6000 K the largest value is 5.50 × 10‑8 cm3 s‑1 for {Ca}(4s5s{}3S). Among the (de-)excitation processes, the largest rate coefficient corresponds to the {Ca}(4s5s{}1S)\\to {Ca}(4s5s{}3S) transition; at T = 6000 K, the largest rate has the value of 8.46 × 10‑9 cm3 s‑1.

Transonic Blunt Body Aerodynamic Coefficients Computation

NASA Astrophysics Data System (ADS)

Sancho, Jorge; Vargas, M.; Gonzalez, Ezequiel; Rodriguez, Manuel

2011-05-01

In the framework of EXPERT (European Experimental Re-entry Test-bed) accurate transonic aerodynamic coefficients are of paramount importance for the correct trajectory assessment and parachute deployment. A combined CFD (Computational Fluid Dynamics) modelling and experimental campaign strategy was selected to obtain accurate coefficients. A preliminary set of coefficients were obtained by CFD Euler inviscid computation. Then experimental campaign was performed at DNW facilities at NLR. A profound review of the CFD modelling was done lighten up by WTT results, aimed to obtain reliable values of the coefficients in the future (specially the pitching moment). Study includes different turbulence modelling and mesh sensitivity analysis. Comparison with the WTT results is explored, and lessons learnt are collected.

Cold collisions of SH- with He: Potential energy surface and rate coefficients

NASA Astrophysics Data System (ADS)

Bop, C. T.; Trabelsi, T.; Hammami, K.; Mogren Al Mogren, M.; Lique, F.; Hochlaf, M.

2017-09-01

Collisional energy transfer under cold conditions is of great importance from the fundamental and applicative point of view. Here, we investigate low temperature collisions of the SH- anion with He. We have generated a three-dimensional potential energy surface (PES) for the SH-(X1Σ+)-He(1S) van der Waals complex. The ab initio multi-dimensional interaction PES was computed using the explicitly correlated coupled cluster approach with simple, double, and perturbative triple excitation in conjunction with the augmented-correlation consistent-polarized valence triple zeta Gaussian basis set. The PES presents two minima located at linear geometries. Then, the PES was averaged over the ground vibrational wave function of the SH- molecule and the resulting two-dimensional PES was incorporated into exact quantum mechanical close coupling calculations to study the collisional excitation of SH- by He. We have computed inelastic cross sections among the 11 first rotational levels of SH- for energies up to 2500 cm-1. (De-)excitation rate coefficients were deduced for temperatures ranging from 1 to 300 K by thermally averaging the cross sections. We also performed calculations using the new PES for a fixed internuclear SH- distance. Both sets of results were found to be in reasonable agreement despite differences existing at low temperatures confirming that accurate predictions require the consideration of all internal degrees of freedom in the case of molecular hydrides. The rate coefficients presented here may be useful in interpreting future experimental work on the SH- negative ion colliding with He as those recently done for the OH--He collisional system as well as for possible astrophysical applications in case SH- would be detected in the interstellar medium.

An initial investigation into methods of computing transonic aerodynamic sensitivity coefficients

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1992-01-01

Research conducted during the period from July 1991 through December 1992 is covered. A method based upon the quasi-analytical approach was developed for computing the aerodynamic sensitivity coefficients of three dimensional wings in transonic and subsonic flow. In addition, the method computes for comparison purposes the aerodynamic sensitivity coefficients using the finite difference approach. The accuracy and validity of the methods are currently under investigation.

Heat Transfer Computations of Internal Duct Flows With Combined Hydraulic and Thermal Developing Length

NASA Technical Reports Server (NTRS)

Wang, C. R.; Towne, C. E.; Hippensteele, S. A.; Poinsatte, P. E.

1997-01-01

This study investigated the Navier-Stokes computations of the surface heat transfer coefficients of a transition duct flow. A transition duct from an axisymmetric cross section to a non-axisymmetric cross section, is usually used to connect the turbine exit to the nozzle. As the gas turbine inlet temperature increases, the transition duct is subjected to the high temperature at the gas turbine exit. The transition duct flow has combined development of hydraulic and thermal entry length. The design of the transition duct required accurate surface heat transfer coefficients. The Navier-Stokes computational method could be used to predict the surface heat transfer coefficients of a transition duct flow. The Proteus three-dimensional Navier-Stokes numerical computational code was used in this study. The code was first studied for the computations of the turbulent developing flow properties within a circular duct and a square duct. The code was then used to compute the turbulent flow properties of a transition duct flow. The computational results of the surface pressure, the skin friction factor, and the surface heat transfer coefficient were described and compared with their values obtained from theoretical analyses or experiments. The comparison showed that the Navier-Stokes computation could predict approximately the surface heat transfer coefficients of a transition duct flow.

Commercial absorption chiller models for evaluation of control strategies

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

Koeppel, E.A.; Klein, S.A.; Mitchell, J.W.

1995-08-01

A steady-state computer simulation model of a direct fired double-effect water-lithium bromide absorption chiller in the parallel-flow configuration was developed from first principles. Unknown model parameters such as heat transfer coefficients were determined by matching the model`s calculated state points and coefficient of performance (COP) against nominal full-load operating data and COPs obtained from a manufacturer`s catalog. The model compares favorably with the manufacturer`s performance ratings for varying water circuit (chilled and cooling) temperatures at full load conditions and for chiller part-load performance. The model was used (1) to investigate the effect of varying the water circuit flow rates withmore » the chiller load and (2) to optimize chiller part-load performance with respect to the distribution and flow of the weak solution.« less

Computations of Viking Lander Capsule Hypersonic Aerodynamics with Comparisons to Ground and Flight Data

NASA Technical Reports Server (NTRS)

Edquist, Karl T.

2006-01-01

Comparisons are made between the LAURA Navier-Stokes code and Viking Lander Capsule hypersonic aerodynamics data from ground and flight measurements. Wind tunnel data are available for a 3.48 percent scale model at Mach 6 and a 2.75 percent scale model at Mach 10.35, both under perfect gas air conditions. Viking Lander 1 aerodynamics flight data also exist from on-board instrumentation for velocities between 2900 and 4400 m/sec (Mach 14 to 23.3). LAURA flowfield solutions are obtained for the geometry as tested or flown, including sting effects at tunnel conditions and finite-rate chemistry effects in flight. Using the flight vehicle center-of-gravity location (trim angle approx. equals -11.1 deg), the computed trim angle at tunnel conditions is within 0.31 degrees of the angle derived from Mach 6 data and 0.13 degrees from the Mach 10.35 trim angle. LAURA Mach 6 trim lift and drag force coefficients are within 2 percent of measured data, and computed trim lift-to-drag ratio is within 4 percent of the data. Computed trim lift and drag force coefficients at Mach 10.35 are within 5 percent and 3 percent, respectively, of wind tunnel data. Computed trim lift-to-drag ratio is within 2 percent of the Mach 10.35 data. Using the nominal density profile and center-of-gravity location, LAURA trim angle at flight conditions is within 0.5 degrees of the total angle measured from on-board instrumentation. LAURA trim lift and drag force coefficients at flight conditions are within 7 and 5 percent, respectively, of the flight data. Computed trim lift-to-drag ratio is within 4 percent of the data. Computed aerodynamics sensitivities to center-of-gravity location, atmospheric density, and grid refinement are generally small. The results will enable a better estimate of aerodynamics uncertainties for future Mars entry vehicles where non-zero angle-of-attack is required.

Ridge: a computer program for calculating ridge regression estimates

Treesearch

Donald E. Hilt; Donald W. Seegrist

1977-01-01

Least-squares coefficients for multiple-regression models may be unstable when the independent variables are highly correlated. Ridge regression is a biased estimation procedure that produces stable estimates of the coefficients. Ridge regression is discussed, and a computer program for calculating the ridge coefficients is presented.

Development and Implementation of Methods and Means for Achieving a Uniform Functional Coating Thickness

NASA Astrophysics Data System (ADS)

Shishlov, A. V.; Sagatelyan, G. R.; Shashurin, V. D.

2017-12-01

A mathematical model is proposed to calculate the growth rate of the thin-film coating thickness at various points in a flat substrate surface during planetary motion of the substrate, which makes it possible to calculate an expected coating thickness distribution. Proper software package is developed. The coefficients used for computer simulation are experimentally determined.

Collisional excitation of ArH+ by hydrogen atoms

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2018-06-01

The rotational excitation of the 36ArH+ ion in collisions with hydrogen atoms is investigated in this work. The potential energy surface (PES) describing the 36ArH+-H interaction, with the ion bond length r fixed at the average of r over the radial v = 0 vibrational state distribution, was obtained with a coupled cluster method that included single, double, and (perturbatively) triple excitations [RCCSD(T)]. A deep minimum (De = 3135 cm-1) in the PES was found in linear H-ArH+ geometry at an ion-atom separation Re = 4.80a0. Energy-dependent cross-sections and rate coefficients as a function of temperature for this collision pair were computed in close-coupling (CC) calculations. Since the PES possesses a deep well, this is a good system to test the performance of the quantum statistical (QS) method developed by Manolopoulos and co-workers as a more efficient method to compute the cross-sections. Good agreement was found between rate coefficients obtained by the CC and QS methods at several temperatures. In a simple application, the excitation of ArH+ is simulated for conditions under which this ion is observed in absorption.

Columbia: The first five flights entry heating data series. Volume 4: The lower windward wing 50 percent and 80 percent semispans

NASA Technical Reports Server (NTRS)

Williams, S. D.

1983-01-01

Entry heating flight data and wind tunnel data on the lower wing 50% and 80% Semi-Spans are presented for the first five flights of the Space Shuttle Orbiter. The heating rate data is presented in terms of normalized film heat transfer coefficients as a function of angle-of-attack, Mach number, and Normal Shock Reynolds number. The surface heating rates and temperatures were obtained via the JSC NONLIN/INVERSE computer program. Time history plots of the surface heating rates and temperatures are also presented.

Computational Predictions of the Performance Wright 'Bent End' Propellers

NASA Technical Reports Server (NTRS)

Wang, Xiang-Yu; Ash, Robert L.; Bobbitt, Percy J.; Prior, Edwin (Technical Monitor)

2002-01-01

Computational analysis of two 1911 Wright brothers 'Bent End' wooden propeller reproductions have been performed and compared with experimental test results from the Langley Full Scale Wind Tunnel. The purpose of the analysis was to check the consistency of the experimental results and to validate the reliability of the tests. This report is one part of the project on the propeller performance research of the Wright 'Bent End' propellers, intend to document the Wright brothers' pioneering propeller design contributions. Two computer codes were used in the computational predictions. The FLO-MG Navier-Stokes code is a CFD (Computational Fluid Dynamics) code based on the Navier-Stokes Equations. It is mainly used to compute the lift coefficient and the drag coefficient at specified angles of attack at different radii. Those calculated data are the intermediate results of the computation and a part of the necessary input for the Propeller Design Analysis Code (based on Adkins and Libeck method), which is a propeller design code used to compute the propeller thrust coefficient, the propeller power coefficient and the propeller propulsive efficiency.

High Aggregate Stability Coefficients Can Be Obtained for Unstable Traits.

ERIC Educational Resources Information Center

Day, H. D.; Marshall, Dave

In the light of research by Epstein (1979) (which reported that error of measurement in the analysis of behavior stability may be reduced by examining the behavior of aggregate stability coefficients computed for measurements with known stability characteristics), this study examines stability coefficients for computer-generated data sets…

Ventilatory Patterning in a Mouse Model of Stroke

PubMed Central

Koo, Brian B; Strohl, Kingman P; Gillombardo, Carl B; Jacono, Frank J

2010-01-01

Cheyne-Stokes respiration (CSR) is a breathing pattern characterized by waxing and waning of breath volume and frequency, and is often recognized following stroke, when causal pathways are often obscure. We used an animal model to address the hypothesis that cerebral infarction is a mechanism for producing breathing instability. Fourteen male A/J mice underwent either stroke (n=7) or sham (n=7) procedure. Ventilation was measured using whole body plethysmography. Respiratory rate (RR), tidal volume (VT) and minute ventilation (Ve) mean values and coefficient of variation were computed for ventilation and oscillatory behavior. In addition, the ventilatory data were computationally fit to models to quantify autocorrelation, mutual information, sample entropy and a nonlinear complexity index. At the same time post procedure, stroke when compared to sham animal breathing consisted of a lower RR and autocorrelation, higher coefficient of variation for VT and higher coefficient of variation for Ve. Mutual information and the nonlinear complexity index were higher in breathing following stroke which also demonstrated a waxing/waning pattern. The absence of stroke in the sham animals was verified anatomically. We conclude that ventilatory pattern following cerebral infarction demonstrated increased variability with increased nonlinear patterning and a waxing/waning pattern, consistent with CSR. PMID:20472101

A kinetic and thermochemical database for organic sulfur and oxygen compounds.

PubMed

Class, Caleb A; Aguilera-Iparraguirre, Jorge; Green, William H

2015-05-28

Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and oxygen. This includes 11 H2O addition, 8 H2S addition, 11 hydrogen abstraction, 7 beta scission, and 3 elementary tautomerization reactions, which are potentially relevant in the combustion and desulfurization of sulfur compounds found in various fuel sources. Geometry optimizations and frequencies were calculated for reactants and transition states using B3LYP/CBSB7, and potential energies were calculated using CBS-QB3 and CCSD(T)-F12a/VTZ-F12. Rate coefficients were calculated using conventional transition state theory, with corrections for internal rotations and tunneling. Additionally, thermochemical parameters were calculated for each of the compounds involved in these reactions. With few exceptions, rate parameters calculated using the two potential energy methods agreed reasonably, with calculated activation energies differing by less than 5 kJ mol(-1). The computed rate coefficients and thermochemical parameters are expected to be useful for kinetic modeling.

Speech Enhancement Using Gaussian Scale Mixture Models

PubMed Central

Hao, Jiucang; Lee, Te-Won; Sejnowski, Terrence J.

2011-01-01

This paper presents a novel probabilistic approach to speech enhancement. Instead of a deterministic logarithmic relationship, we assume a probabilistic relationship between the frequency coefficients and the log-spectra. The speech model in the log-spectral domain is a Gaussian mixture model (GMM). The frequency coefficients obey a zero-mean Gaussian whose covariance equals to the exponential of the log-spectra. This results in a Gaussian scale mixture model (GSMM) for the speech signal in the frequency domain, since the log-spectra can be regarded as scaling factors. The probabilistic relation between frequency coefficients and log-spectra allows these to be treated as two random variables, both to be estimated from the noisy signals. Expectation-maximization (EM) was used to train the GSMM and Bayesian inference was used to compute the posterior signal distribution. Because exact inference of this full probabilistic model is computationally intractable, we developed two approaches to enhance the efficiency: the Laplace method and a variational approximation. The proposed methods were applied to enhance speech corrupted by Gaussian noise and speech-shaped noise (SSN). For both approximations, signals reconstructed from the estimated frequency coefficients provided higher signal-to-noise ratio (SNR) and those reconstructed from the estimated log-spectra produced lower word recognition error rate because the log-spectra fit the inputs to the recognizer better. Our algorithms effectively reduced the SSN, which algorithms based on spectral analysis were not able to suppress. PMID:21359139

Accelerated time-of-flight (TOF) PET image reconstruction using TOF bin subsetization and TOF weighting matrix pre-computation.

PubMed

Mehranian, Abolfazl; Kotasidis, Fotis; Zaidi, Habib

2016-02-07

Time-of-flight (TOF) positron emission tomography (PET) technology has recently regained popularity in clinical PET studies for improving image quality and lesion detectability. Using TOF information, the spatial location of annihilation events is confined to a number of image voxels along each line of response, thereby the cross-dependencies of image voxels are reduced, which in turns results in improved signal-to-noise ratio and convergence rate. In this work, we propose a novel approach to further improve the convergence of the expectation maximization (EM)-based TOF PET image reconstruction algorithm through subsetization of emission data over TOF bins as well as azimuthal bins. Given the prevalence of TOF PET, we elaborated the practical and efficient implementation of TOF PET image reconstruction through the pre-computation of TOF weighting coefficients while exploiting the same in-plane and axial symmetries used in pre-computation of geometric system matrix. In the proposed subsetization approach, TOF PET data were partitioned into a number of interleaved TOF subsets, with the aim of reducing the spatial coupling of TOF bins and therefore to improve the convergence of the standard maximum likelihood expectation maximization (MLEM) and ordered subsets EM (OSEM) algorithms. The comparison of on-the-fly and pre-computed TOF projections showed that the pre-computation of the TOF weighting coefficients can considerably reduce the computation time of TOF PET image reconstruction. The convergence rate and bias-variance performance of the proposed TOF subsetization scheme were evaluated using simulated, experimental phantom and clinical studies. Simulations demonstrated that as the number of TOF subsets is increased, the convergence rate of MLEM and OSEM algorithms is improved. It was also found that for the same computation time, the proposed subsetization gives rise to further convergence. The bias-variance analysis of the experimental NEMA phantom and a clinical FDG-PET study also revealed that for the same noise level, a higher contrast recovery can be obtained by increasing the number of TOF subsets. It can be concluded that the proposed TOF weighting matrix pre-computation and subsetization approaches enable to further accelerate and improve the convergence properties of OSEM and MLEM algorithms, thus opening new avenues for accelerated TOF PET image reconstruction.

Accelerated time-of-flight (TOF) PET image reconstruction using TOF bin subsetization and TOF weighting matrix pre-computation

NASA Astrophysics Data System (ADS)

Mehranian, Abolfazl; Kotasidis, Fotis; Zaidi, Habib

2016-02-01

Time-of-flight (TOF) positron emission tomography (PET) technology has recently regained popularity in clinical PET studies for improving image quality and lesion detectability. Using TOF information, the spatial location of annihilation events is confined to a number of image voxels along each line of response, thereby the cross-dependencies of image voxels are reduced, which in turns results in improved signal-to-noise ratio and convergence rate. In this work, we propose a novel approach to further improve the convergence of the expectation maximization (EM)-based TOF PET image reconstruction algorithm through subsetization of emission data over TOF bins as well as azimuthal bins. Given the prevalence of TOF PET, we elaborated the practical and efficient implementation of TOF PET image reconstruction through the pre-computation of TOF weighting coefficients while exploiting the same in-plane and axial symmetries used in pre-computation of geometric system matrix. In the proposed subsetization approach, TOF PET data were partitioned into a number of interleaved TOF subsets, with the aim of reducing the spatial coupling of TOF bins and therefore to improve the convergence of the standard maximum likelihood expectation maximization (MLEM) and ordered subsets EM (OSEM) algorithms. The comparison of on-the-fly and pre-computed TOF projections showed that the pre-computation of the TOF weighting coefficients can considerably reduce the computation time of TOF PET image reconstruction. The convergence rate and bias-variance performance of the proposed TOF subsetization scheme were evaluated using simulated, experimental phantom and clinical studies. Simulations demonstrated that as the number of TOF subsets is increased, the convergence rate of MLEM and OSEM algorithms is improved. It was also found that for the same computation time, the proposed subsetization gives rise to further convergence. The bias-variance analysis of the experimental NEMA phantom and a clinical FDG-PET study also revealed that for the same noise level, a higher contrast recovery can be obtained by increasing the number of TOF subsets. It can be concluded that the proposed TOF weighting matrix pre-computation and subsetization approaches enable to further accelerate and improve the convergence properties of OSEM and MLEM algorithms, thus opening new avenues for accelerated TOF PET image reconstruction.

Molecular dynamics studies of transport properties and equation of state of supercritical fluids

NASA Astrophysics Data System (ADS)

Nwobi, Obika C.

Many chemical propulsion systems operate with one or more of the reactants above the critical point in order to enhance their performance. Most of the computational fluid dynamics (CFD) methods used to predict these flows require accurate information on the transport properties and equation of state at these supercritical conditions. This work involves the determination of transport coefficients and equation of state of supercritical fluids by equilibrium molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. MD involves the solution of equations of motion of a system of molecules that interact with each other through an intermolecular potential. Provided that an accurate potential can be found for the system of interest, MD can be used regardless of the phase and thermodynamic conditions of the substances involved. The MD program uses the effective Lennard-Jones potential, with system sizes of 1000-1200 molecules and, simulations of 2,000,000 time-steps for computing transport coefficients and 200,000 time-steps for pressures. The computer code also uses linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Particle decomposition is used for distributing the molecules to different processors of a parallel computer. Simulations have been carried out on pure argon, nitrogen, oxygen and ethylene at various supercritical conditions, with self-diffusion coefficients, shear viscosity coefficients, thermal conductivity coefficients and pressures computed for most of the conditions. Results compare well with experimental and the National Institute of Standards and Technology (NIST) values. The results show that the number of molecules and the potential cut-off radius have no significant effect on the computed coefficients, while long-time integration is necessary for accurate determination of the coefficients.

Deriving the Intrahepatic Arteriovenous Shunt Rate from CT Images and Biochemical Data Instead of from Arterial Perfusion Scintigraphy in Hepatic Arterial Infusion Chemotherapy

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

Ozaki, Toshiro, E-mail: ganronbun@amail.plala.or.jp; Seki, Hiroshi; Shiina, Makoto

2009-09-15

The purpose of the present study was to elucidate a method for predicting the intrahepatic arteriovenous shunt rate from computed tomography (CT) images and biochemical data, instead of from arterial perfusion scintigraphy, because adverse exacerbated systemic effects may be induced in cases where a high shunt rate exists. CT and arterial perfusion scintigraphy were performed in patients with liver metastases from gastric or colorectal cancer. Biochemical data and tumor marker levels of 33 enrolled patients were measured. The results were statistically verified by multiple regression analysis. The total metastatic hepatic tumor volume (V{sub metastasized}), residual hepatic parenchyma volume (V{sub residual};more » calculated from CT images), and biochemical data were treated as independent variables; the intrahepatic arteriovenous (IHAV) shunt rate (calculated from scintigraphy) was treated as a dependent variable. The IHAV shunt rate was 15.1 {+-} 11.9%. Based on the correlation matrixes, the best correlation coefficient of 0.84 was established between the IHAV shunt rate and V{sub metastasized} (p < 0.01). In the multiple regression analysis with the IHAV shunt rate as the dependent variable, the coefficient of determination (R{sup 2}) was 0.75, which was significant at the 0.1% level with two significant independent variables (V{sub metastasized} and V{sub residual}). The standardized regression coefficients ({beta}) of V{sub metastasized} and V{sub residual} were significant at the 0.1 and 5% levels, respectively. Based on this result, we can obtain a predicted value of IHAV shunt rate (p < 0.001) using CT images. When a high shunt rate was predicted, beneficial and consistent clinical monitoring can be initiated in, for example, hepatic arterial infusion chemotherapy.« less

A quantitative approach to the loading rate of seismogenic sources in Italy

NASA Astrophysics Data System (ADS)

Caporali, Alessandro; Braitenberg, Carla; Montone, Paola; Rossi, Giuliana; Valensise, Gianluca; Viganò, Alfio; Zurutuza, Joaquin

2018-06-01

To investigate the transfer of elastic energy between a regional stress field and a set of localized faults, we project the stress rate tensor inferred from the Italian GNSS (Global Navigation Satellite Systems) velocity field onto faults selected from the Database of Individual Seismogenic Sources (DISS 3.2.0). For given Lamé constants and friction coefficient, we compute the loading rate on each fault in terms of the Coulomb failure function (CFF) rate. By varying the strike, dip and rake angles around the nominal DISS values, we also estimate the geometry of planes that are optimally oriented for maximal CFF rate. Out of 86 Individual Seismogenic Sources (ISSs), all well covered by GNSS data, 78-81 (depending on the assumed friction coefficient) load energy at a rate of 0-4 kPa yr-1. The faults displaying larger CFF rates (4-6 ± 1 kPa yr-1) are located in the central Apennines and are all characterized by a significant strike-slip component. We also find that the loading rate of 75% of the examined sources is less than 1 kPa yr-1 lower than that of optimally oriented faults. We also analysed 2016 August 24 and October 30 central Apennines earthquakes (Mw 6.0-6.5, respectively). The strike of their causative faults based on seismological and tectonic data and the geodetically inferred strike differ by <30°. Some sources exhibit a strike oblique to the direction of maximum strain rate, suggesting that in some instances the present-day stress acts on inherited faults. The choice of the friction coefficient only marginally affects this result.

Computational hydrodynamic comparison of a mini vessel and a USP 2 dissolution testing system to predict the dynamic operating conditions for similarity of dissolution performance.

PubMed

Wang, Bing; Bredael, Gerard; Armenante, Piero M

2018-03-25

The hydrodynamic characteristics of a mini vessel and a USP 2 dissolution testing system were obtained and compared to predict the tablet-liquid mass transfer coefficient from velocity distributions near the tablet and establish the dynamic operating conditions under which dissolution in mini vessels could be conducted to generate concentration profiles similar to those in the USP 2. Velocity profiles were obtained experimentally using Particle Image Velocimetry (PIV). Computational Fluid Dynamics (CFD) was used to predict the velocity distribution and strain rate around a model tablet. A CFD-based mass transfer model was also developed. When plotted against strain rate, the predicted tablet-liquid mass transfer coefficient was found to be independent of the system where it was obtained, implying that a tablet would dissolve at the same rate in both systems provided that the concentration gradient between the tablet surface and the bulk is the same, the tablet surface area per unit liquid volume is identical, and the two systems are operated at the appropriate agitation speeds specified in this work. The results of this work will help dissolution scientists operate mini vessels so as to predict the dissolution profiles in the USP 2, especially during the early stages of drug development. Copyright © 2018 Elsevier B.V. All rights reserved.

Estimation of diffusion coefficients from voltammetric signals by support vector and gaussian process regression

PubMed Central

2014-01-01

Background Support vector regression (SVR) and Gaussian process regression (GPR) were used for the analysis of electroanalytical experimental data to estimate diffusion coefficients. Results For simulated cyclic voltammograms based on the EC, Eqr, and EqrC mechanisms these regression algorithms in combination with nonlinear kernel/covariance functions yielded diffusion coefficients with higher accuracy as compared to the standard approach of calculating diffusion coefficients relying on the Nicholson-Shain equation. The level of accuracy achieved by SVR and GPR is virtually independent of the rate constants governing the respective reaction steps. Further, the reduction of high-dimensional voltammetric signals by manual selection of typical voltammetric peak features decreased the performance of both regression algorithms compared to a reduction by downsampling or principal component analysis. After training on simulated data sets, diffusion coefficients were estimated by the regression algorithms for experimental data comprising voltammetric signals for three organometallic complexes. Conclusions Estimated diffusion coefficients closely matched the values determined by the parameter fitting method, but reduced the required computational time considerably for one of the reaction mechanisms. The automated processing of voltammograms according to the regression algorithms yields better results than the conventional analysis of peak-related data. PMID:24987463

Accuracy and consistency of drop delivery in infusion pumps.

PubMed

Yau, K I; Miyasaka, K

1990-04-01

Advances in intensive care medicine has made us more depend on infusion pumps to deliver accurate amounts of fluids to sick newborns, children and adults. When infusing rapid-acting critical drugs to patients, it is important not only to deliver accurate fluid-volume amounts over a specified time, but also to deliver the fluid at a constant rate with minimal fluctuation. The accuracy of drop delivery in four infusion pumps (IVAC 530, IVAC 560, IMED 922 and IMED 960) at different infusion rates were examined in a laboratory setting by using a photoelectric sensor and a computer. When it was not in its cassette-filling period, the IMED 960 was the most accurate at delivering fluid-drops, with a coefficient of variance (CV) of less than 10% at each flow rate. Yet, like other piston-cylinder cassette pumps, its cassette filling time and stabilizing period after cassette filling were longer at lower flow rates. Both the IVAC 530 and the IMED 922 delivered fluids irregularly with large coefficients of variance (CVs). IVAC 560 had the best results for consistency of drop-delivery over a 4-hour period.

A family of dynamic models for large-eddy simulation

NASA Technical Reports Server (NTRS)

Carati, D.; Jansen, K.; Lund, T.

1995-01-01

Since its first application, the dynamic procedure has been recognized as an effective means to compute rather than prescribe the unknown coefficients that appear in a subgrid-scale model for Large-Eddy Simulation (LES). The dynamic procedure is usually used to determine the nondimensional coefficient in the Smagorinsky (1963) model. In reality the procedure is quite general and it is not limited to the Smagorinsky model by any theoretical or practical constraints. The purpose of this note is to consider a generalized family of dynamic eddy viscosity models that do not necessarily rely on the local equilibrium assumption built into the Smagorinsky model. By invoking an inertial range assumption, it will be shown that the coefficients in the new models need not be nondimensional. This additional degree of freedom allows the use of models that are scaled on traditionally unknown quantities such as the dissipation rate. In certain cases, the dynamic models with dimensional coefficients are simpler to implement, and allow for a 30% reduction in the number of required filtering operations.

Volatilisation and competing processes computed for a pesticide applied to plants in a wind tunnel system.

PubMed

Leistra, Minze; Wolters, André; van den Berg, Frederik

2008-06-01

Volatilisation of pesticides from crop canopies can be an important emission pathway. In addition to pesticide properties, competing processes in the canopy and environmental conditions play a part. A computation model is being developed to simulate the processes, but only some of the input data can be obtained directly from the literature. Three well-defined experiments on the volatilisation of radiolabelled parathion-methyl (as example compound) from plants in a wind tunnel system were simulated with the computation model. Missing parameter values were estimated by calibration against the experimental results. The resulting thickness of the air boundary layer, rate of plant penetation and rate of phototransformation were compared with a diversity of literature data. The sequence of importance of the canopy processes was: volatilisation > plant penetration > phototransformation. Computer simulation of wind tunnel experiments, with radiolabelled pesticide sprayed on plants, yields values for the rate coefficients of processes at the plant surface. As some input data for simulations are not required in the framework of registration procedures, attempts to estimate missing parameter values on the basis of divergent experimental results have to be continued. Copyright (c) 2008 Society of Chemical Industry.

Atmospheric autoxidation is increasingly important in urban and suburban North America

NASA Astrophysics Data System (ADS)

Praske, Eric; Otkjær, Rasmus V.; Crounse, John D.; Caleb Hethcox, J.; Stoltz, Brian M.; Kjaergaard, Henrik G.; Wennberg, Paul O.

2018-01-01

Gas-phase autoxidation—regenerative peroxy radical formation following intramolecular hydrogen shifts—is known to be important in the combustion of organic materials. The relevance of this chemistry in the oxidation of organics in the atmosphere has received less attention due, in part, to the lack of kinetic data at relevant temperatures. Here, we combine computational and experimental approaches to investigate the rate of autoxidation for organic peroxy radicals (RO2) produced in the oxidation of a prototypical atmospheric pollutant, n-hexane. We find that the reaction rate depends critically on the molecular configuration of the RO2 radical undergoing hydrogen transfer (H-shift). RO2 H-shift rate coefficients via transition states involving six- and seven-membered rings (1,5 and 1,6 H-shifts, respectively) of α-OH hydrogens (HOC-H) formed in this system are of order 0.1 s‑1 at 296 K, while the 1,4 H-shift is calculated to be orders of magnitude slower. Consistent with H-shift reactions over a substantial energetic barrier, we find that the rate coefficients of these reactions increase rapidly with temperature and exhibit a large, primary, kinetic isotope effect. The observed H-shift rate coefficients are sufficiently fast that, as a result of ongoing NOx emission reductions, autoxidation is now competing with bimolecular chemistry even in the most polluted North American cities, particularly during summer afternoons when NO levels are low and temperatures are elevated.

A Study on Gröbner Basis with Inexact Input

NASA Astrophysics Data System (ADS)

Nagasaka, Kosaku

Gröbner basis is one of the most important tools in recent symbolic algebraic computations. However, computing a Gröbner basis for the given polynomial ideal is not easy and it is not numerically stable if polynomials have inexact coefficients. In this paper, we study what we should get for computing a Gröbner basis with inexact coefficients and introduce a naive method to compute a Gröbner basis by reduced row echelon form, for the ideal generated by the given polynomial set having a priori errors on their coefficients.

A pilot study of change in cerebral activity during personality rating by questionnaire and personal computer.

PubMed

Sato, Emi; Matsuda, Kouhei

2018-06-11

The purpose of this study was to examine cerebral blood flow in the frontal cortex area during personality self-rating tasks. Our two hypotheses were (1) cerebral blood flow varies based on personality rating condition and (2) cerebral blood flow varies based on the personality traits. This experiment measured cerebral blood flow under 3 personal computer rating conditions and 2 questionnaire conditions. Comparing the rating conditions, the results of the t-test indicated that cerebral blood flow was higher in the questionnaire condition than it was in the personal computer condition. With respect to the Big Five, the result of the correlation coefficient, that is, cerebral blood flow during a personality rating task, changed according to the trait for agreeableness. The results of the analysis of the 5-cluster on individual differences indicated that certain personality traits were related to the factors that increased or decreased cerebral blood flow. An analysis of variance indicated that openness to experience and Behavioural Activation System-drive was significant given that participants with high intellectual curiosity were motivated in this experiment, thus, their cerebral blood flow may have increased. The significance of this experiment was that by employing certain performance measures we could examine differences in physical changes based on personality traits. © 2018 International Union of Psychological Science.

Bedload and Total Load Sediment Transport Equations for Rough Open-Channel Flow

NASA Astrophysics Data System (ADS)

Abrahams, A. D.; Gao, P.

2001-12-01

The total sediment load transported by an open-channel flow may be divided into bedload and suspended load. Bedload transport occurs by saltation at low shear stress and by sheetflow at high shear stress. Dimensional analysis is used to identify the dimensionless variables that control the transport rate of noncohesive sediments over a plane bed, and regression analysis is employed to isolate the significant variables and determine the values of the coefficients. In the general bedload transport equation (i.e. for saltation and sheetflow) the dimensionless bedload transport rate is a function of the dimensionless shear stress, the friction factor, and an efficiency coefficient. For sheetflow the last term approaches 1, so that the bedload transport rate becomes a function of just the dimensionless shear stress and the friction factor. The dimensional analysis indicates that the dimensionless total load transport rate is a function of the dimensionless bedload transport rate and the dimensionless settling velocity of the sediment. Predicted values of the transport rates are graphed against the computed values of these variables for 505 flume experiments reported in the literature. These graphs indicate that the equations developed in this study give good unbiased predictions of both the bedload transport rate and total load transport rate over a wide range of conditions.

Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Thompson, Kristopher M.; Gao, Yide; Marshall, Paul; Wang, Han; Zhou, Linsen; Li, Yongle; Guo, Hua

2017-10-01

The gas-phase kinetics of S(3P) atoms with H2 and D2 have been studied via the laser flash photolysis—resonance fluorescence technique. S atoms were generated by pulsed photolysis of CS2 at 193 nm and monitored by time-resolved fluorescence at 181 nm. The rate coefficients for H2 (k1) and D2 (k2), respectively, are summarized as k1(600-1110 K) = 3.0 × 10-9 exp(-1.317/×105-2.703 ×107K /T 8.314 T /K ) cm3 molecule-1 s-1 and k2(770-1110 K) = 2.2 × 10-14 (T/298 K)3.55 exp(-5420 K/T) cm3 molecule-1 s-1. Error limits are discussed in the text. The rate coefficients for formation of SH(SD) + H(D) on a newly developed triplet potential energy surface were characterized via ring polymer molecular dynamics and canonical variational transition-state theory. There is excellent agreement above about 1000 K between theory and experiment. At lower temperatures, the experimental rate coefficient is substantially larger than the results computed for the adiabatic reaction, suggesting a significant role for intersystem crossing to the singlet potential energy surface at lower temperatures.

Quantifying chemical uncertainties in simulations of the ISM

NASA Astrophysics Data System (ADS)

Glover, Simon

2018-06-01

The ever-increasing power of large parallel computers now makes it possible to include increasingly sophisticated chemical models in three-dimensional simulations of the interstellar medium (ISM). This allows us to study the role that chemistry plays in the thermal balance of a realistically-structured, turbulent ISM, as well as enabling us to generated detailed synthetic observations of important atomic or molecular tracers. However, one major constraint on the accuracy of these models is the accuracy with which the input chemical rate coefficients are known. Uncertainties in these chemical rate coefficients inevitably introduce uncertainties into the model predictions. In this talk, I will review some of the methods we can use to quantify these uncertainties and to identify the key reactions where improved chemical data is most urgently required. I will also discuss a few examples, ranging from the local ISM to the high-redshift universe.

Influence analysis of electronically and vibrationally excited particles on the ignition of methane and hydrogen under the conditions of a gas turbine engine

NASA Astrophysics Data System (ADS)

Deminskii, M. A.; Konina, K. M.; Potapkin, B. V.

2018-03-01

The vibronic and electronic energy relaxation phenomena in the specific conditions of a gas turbine engine were investigated in this paper. The plasma-chemical mechanism has been augmented with the results of recent investigations of the processes that involve electronically and vibrationally excited species. The updated mechanism was employed for the computer simulation of plasma-assisted combustion of hydrogen-air and methane-air mixtures under high pressure and in the range of initial temperatures T  =  500-900 K. The updated mechanism was verified using the experimental data. The influence of electronically excited nitrogen on the ignition delay time was analyzed. The rate coefficient of the vibration-vibration exchange between N2 and HO2 was calculated as well as the rate coefficient of HO2 decomposition.

Spin-orbit quenching of the C+(2P) ion by collisions with para- and ortho-H2.

PubMed

Lique, François; Werfelli, Ghofran; Halvick, Philippe; Stoecklin, Thierry; Faure, Alexandre; Wiesenfeld, Laurent; Dagdigian, Paul J

2013-05-28

Spin-orbit (de-)excitation of C(+)((2)P) by collisions with H2, a key process for astrochemistry, is investigated. Quantum-mechanical calculations of collisions between C(+) ions and para- and ortho-H2 have been performed in order to determine the cross section for the C(+) (2)P3∕2 → (2)P1∕2 fine-structure transition at low and intermediate energies. The calculation are based on new ab initio potential energy surfaces obtained using the multireference configuration interaction method. Corresponding rate coefficients were obtained for temperatures ranging from 5 to 500 K. These rate coefficients are compared to previous estimations, and their impact is assessed through radiative transfer computation. They are found to increase the flux of the (2)P3∕2 → (2)P1∕2 line at 158 μm by up to 30% for typical diffuse interstellar cloud conditions.

Improved excitation rate coefficients for the n = 2 and n = 3 levels of Ca XIX and Fe XXV including fine structure

NASA Technical Reports Server (NTRS)

Pradhan, A. K.

1985-01-01

Reently calculated collision strengths, including relativistic and resonance effects, are employed to compute Maxwellian averaged collision strengths for 78 transitions involving states of principal quantum numbers 2-1 and 3-1 in Ca XIX and Fe XXV. These rate parameters are tabulated at temperatures of interest in astrophysical and labortory plasmas with radiation in the hard X-ray wavelength range. For some transitions, significant differences are found with the earlier calculations of Pradhan, Norcross, and Hummer (1981).

Updated Chemical Kinetics and Sensitivity Analysis Code

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan

2005-01-01

An updated version of the General Chemical Kinetics and Sensitivity Analysis (LSENS) computer code has become available. A prior version of LSENS was described in "Program Helps to Determine Chemical-Reaction Mechanisms" (LEW-15758), NASA Tech Briefs, Vol. 19, No. 5 (May 1995), page 66. To recapitulate: LSENS solves complex, homogeneous, gas-phase, chemical-kinetics problems (e.g., combustion of fuels) that are represented by sets of many coupled, nonlinear, first-order ordinary differential equations. LSENS has been designed for flexibility, convenience, and computational efficiency. The present version of LSENS incorporates mathematical models for (1) a static system; (2) steady, one-dimensional inviscid flow; (3) reaction behind an incident shock wave, including boundary layer correction; (4) a perfectly stirred reactor; and (5) a perfectly stirred reactor followed by a plug-flow reactor. In addition, LSENS can compute equilibrium properties for the following assigned states: enthalpy and pressure, temperature and pressure, internal energy and volume, and temperature and volume. For static and one-dimensional-flow problems, including those behind an incident shock wave and following a perfectly stirred reactor calculation, LSENS can compute sensitivity coefficients of dependent variables and their derivatives, with respect to the initial values of dependent variables and/or the rate-coefficient parameters of the chemical reactions.

A FORTRAN program for multivariate survival analysis on the personal computer.

PubMed

Mulder, P G

1988-01-01

In this paper a FORTRAN program is presented for multivariate survival or life table regression analysis in a competing risks' situation. The relevant failure rate (for example, a particular disease or mortality rate) is modelled as a log-linear function of a vector of (possibly time-dependent) explanatory variables. The explanatory variables may also include the variable time itself, which is useful for parameterizing piecewise exponential time-to-failure distributions in a Gompertz-like or Weibull-like way as a more efficient alternative to Cox's proportional hazards model. Maximum likelihood estimates of the coefficients of the log-linear relationship are obtained from the iterative Newton-Raphson method. The program runs on a personal computer under DOS; running time is quite acceptable, even for large samples.

On the Extraction of Angular Velocity from Attitude Measurements

NASA Technical Reports Server (NTRS)

Bar-Itzhack, I. Y.; Harman, Richard R.; Thienel, Julie K.

2006-01-01

In this paper we research the extraction of the angular rate vector from attitude information without differentiation, in particular from quaternion measurements. We show that instead of using a Kalman filter of some kind, it is possible to obtain good rate estimates, suitable for spacecraft attitude control loop damping, using simple feedback loops, thereby eliminating the need for recurrent covariance computation performed when a Kalman filter is used. This considerably simplifies the computations required for rate estimation in gyro-less spacecraft. Some interesting qualities of the Kalman filter gain are explored, proven and utilized. We examine two kinds of feedback loops, one with varying gain that is proportional to the well known Q matrix, which is computed using the measured quaternion, and the other type of feedback loop is one with constant coefficients. The latter type includes two kinds; namely, a proportional feedback loop, and a proportional-integral feedback loop. The various schemes are examined through simulations and their performance is compared. It is shown that all schemes are adequate for extracting the angular velocity at an accuracy suitable for control loop damping.

Statistical dielectronic recombination rates for multielectron ions in plasma

NASA Astrophysics Data System (ADS)

Demura, A. V.; Leont'iev, D. S.; Lisitsa, V. S.; Shurygin, V. A.

2017-10-01

We describe the general analytic derivation of the dielectronic recombination (DR) rate coefficient for multielectron ions in a plasma based on the statistical theory of an atom in terms of the spatial distribution of the atomic electron density. The dielectronic recombination rates for complex multielectron tungsten ions are calculated numerically in a wide range of variation of the plasma temperature, which is important for modern nuclear fusion studies. The results of statistical theory are compared with the data obtained using level-by-level codes ADPAK, FAC, HULLAC, and experimental results. We consider different statistical DR models based on the Thomas-Fermi distribution, viz., integral and differential with respect to the orbital angular momenta of the ion core and the trapped electron, as well as the Rost model, which is an analog of the Frank-Condon model as applied to atomic structures. In view of its universality and relative simplicity, the statistical approach can be used for obtaining express estimates of the dielectronic recombination rate coefficients in complex calculations of the parameters of the thermonuclear plasmas. The application of statistical methods also provides information for the dielectronic recombination rates with much smaller computer time expenditures as compared to available level-by-level codes.

Mean consumption, poverty and inequality in rural India in the 60th round of the National Sample Survey.

PubMed

Jha, Raghbendra; Gaiha, Raghav; Sharma, Anurag

2010-01-01

This article reports on mean consumption, poverty (all three FGT measures) and inequality during 2004 for rural India using National Sample Survey (NSS) data for the 60th Round. Mean consumption at the national level is much higher than the poverty line. However, the Gini coefficient is higher than in recent earlier rounds. The headcount ratio is 22.9 per cent. Mean consumption, all three measures of poverty and the Gini coefficient are computed at the level of 20 states and 63 agro-climatic zones in these 20 states. It is surmised that despite impressive growth rates deprivation is pervasive, pockets of severe poverty persist, and inequality is rampant.

The Martian climate and energy balance models with CO2/H2O atmospheres

NASA Technical Reports Server (NTRS)

Hoffert, M. I.

1986-01-01

The analysis begins with a seasonal energy balance model (EBM) for Mars. This is used to compute surface temperature versus x = sin(latitude) and time over the seasonal cycle. The core model also computes the evolving boundaries of the CO2 icecaps, net sublimational/condensation rates, and the resulting seasonal pressure wave. Model results are compared with surface temperature and pressure history data at Viking lander sites, indicating fairly good agreement when meridional heat transport is represented by a thermal diffusion coefficient D approx. 0.015 W/sq. m/K. Condensational wind distributions are also computed. An analytic model of Martian wind circulation is then proposed, as an extension of the EMB, which incorporates vertical wind profiles containing an x-dependent function evaluated by substitution in the equation defining the diffusion coefficient. This leads to a parameterization of D(x) and of the meridional circulation which recovers the high surface winds predicted by dynamic Mars atmosphere models (approx. 10 m/sec). Peak diffusion coefficients, D approx. 0.6 w/sq m/K, are found over strong Hadley zones - some 40 times larger than those of high-latitude baroclinic eddies. When the wind parameterization is used to find streamline patterns over Martian seasons, the resulting picture shows overturning hemispheric Hadley cells crossing the equator during solstices, and attaining peak intensities during the south summer dust storm season, while condensational winds are most important near the polar caps.

TACT 1: A computer program for the transient thermal analysis of a cooled turbine blade or vane equipped with a coolant insert. 2. Programmers manual

NASA Technical Reports Server (NTRS)

Gaugler, R. E.

1979-01-01

A computer program to calculate transient and steady state temperatures, pressures, and coolant flows in a cooled axial flow turbine blade or vane with an impingement insert is described. Coolant-side heat transfer coefficients are calculated internally in the program, with the user specifying either impingement or convection heat transfer at each internal flow station. Spent impingement air flows in a chordwise direction and is discharged through the trailing edge and through film cooling holes. The ability of the program to handle film cooling is limited by the internal flow model. Input to the program includes a description of the blade geometry, coolant-supply conditions, outside thermal boundary conditions, and wheel speed. The blade wall can have two layers of different materials, such as a ceramic thermal barrier coating over a metallic substrate. Program output includes the temperature at each node, the coolant pressures and flow rates, and the coolant-side heat transfer coefficients.

One possible source of mass-independent fractionation of sulfur isotopes in the Archean atmosphere of Earth

NASA Astrophysics Data System (ADS)

Babikov, Dmitri; Semenov, Alexander; Teplukhin, Alexander

2017-05-01

Energy transfer mechanism for recombination of two sulfur atoms into a diatomic molecule, S2, is studied theoretically and computationally to determine whether the rate coefficient of this process can be significantly affected by isotopic substitutions, and whether the resultant isotope effect is expected to be mass-dependent or mass-independent. This is one of sulfur polymerization processes thought to be important in the anoxic atmosphere of the Archean Earth and, potentially, relevant to mass-independent fractionation of sulfur isotopes. A simplified theoretical approach is employed, in which all properties of S2 molecule are characterized rather accurately, whereas the process of stabilization of metastable S2∗ by bath gas collisions is described approximately. Properties of individual scattering resonances in S2 are studied in detail, and it is found that most important contributions to the recombination process come from ro-vibrational states formed near the top of centrifugal barrier, and that the number of such states is about 50 (in 32S32S). Absolute value of recombination rate coefficient is computed to be 1.22 × 10-33 cm6/s (for 32S32S at room temperature and atmospheric pressure), close to experimental result. Two distinct isotope effects are identified. One is a classical mass-dependent effect due to translational partition function, which leads to a weak, smooth, and negative mass-dependence of rate coefficient (4% decrease when the mass is raised from 32S32S to 34S34S). Second effect, due to quantized resonances, is two orders of magnitude stronger, but is local. In practice, due to presence of multiple individual resonances, this phenomenon leads to irregular mass-independent variations of rate coefficients in the ranges ±5%. It is also demonstrated that in real molecules this irregular behavior is expected to be somewhat smoother, and the isotope effect is somewhat smaller, due to dependence of stabilization cross section on properties of individual resonances (not described by present model). Thus, additional calculations of stabilization cross sections are needed in order to give quantitative prediction of this mass-independent isotope effect, and to determine its relevance to mass-independent fractionation of sulfur isotopes in the Archean rock record.

Columbia: The first 5 flights entry heating data series. Volume 5: The side fuselage and payload bay door

NASA Technical Reports Server (NTRS)

Williams, S. D.

1984-01-01

Entry heating flight data and wind tunnel data on the side fuselage and payload bay door, Z = 400 and 440 trace aft of X/L=0.2, for the first five flights of the Space Shuttle Orbiter are presented. The heating rate data are reviewed in terms of normalized film heat transfer coefficients as a function of angle of attack, Mach number, and normal shock Reynolds number. The surface heatings rates and temperatures were obtained by the JSC NONLIN/INVERSE computer program. Time history plots of the surface heating rates and temperatures are outlined.

A Computational Method to Determine Glucose Infusion Rates for Isoglycemic Intravenous Glucose Infusion Study.

PubMed

Choi, Karam; Lee, Jung Chan; Oh, Tae Jung; Kim, Myeungseon; Kim, Hee Chan; Cho, Young Min; Kim, Sungwan

2016-01-01

The results of the isoglycemic intravenous glucose infusion (IIGI) study need to mimic the dynamic glucose profiles during the oral glucose tolerance test (OGTT) to accurately calculate the incretin effect. The glucose infusion rates during IIGI studies have historically been determined by experienced research personnel using the manual ad-hoc method. In this study, a computational method was developed to automatically determine the infusion rates for IIGI study based on a glucose-dynamics model. To evaluate the computational method, 18 subjects with normal glucose tolerance underwent a 75 g OGTT. One-week later, Group 1 (n = 9) and Group 2 (n = 9) underwent IIGI studies using the ad-hoc method and the computational method, respectively. Both methods were evaluated using correlation coefficient, mean absolute relative difference (MARD), and root mean square error (RMSE) between the glucose profiles from the OGTT and the IIGI study. The computational method exhibited significantly higher correlation (0.95 ± 0.03 versus 0.86 ± 0.10, P = 0.019), lower MARD (8.72 ± 1.83% versus 13.11 ± 3.66%, P = 0.002), and lower RMSE (10.33 ± 1.99 mg/dL versus 16.84 ± 4.43 mg/dL, P = 0.002) than the ad-hoc method. The computational method can facilitate IIGI study, and enhance its accuracy and stability. Using this computational method, a high-quality IIGI study can be accomplished without the need for experienced personnel.

Three-dimensional steady flow computations in manifold-type junctions and a comparison with experiment

NASA Astrophysics Data System (ADS)

Kuo, Tang-Wei; Chang, Shengming

Results of three-dimensional steady flow calculations are compared with existing pressure and velocity measurements of two manifold-type junctions. The junctions consist of a main duct and a side branch, both with the same rectangular cross section, with the side branch joining the main duct at an angle of either 90 or 45 degrees. Both combining and dividing flow configurations are considered for different total mass flow rates and different side-branch-to-main-duct mass flow ratios. One objective of this investigation was to assess the effects of numerical differencing scheme and mesh refinement on solution accuracy, and both parameters showed strong influences on the computed results. It is shown that calculations should be made with the highest possible level of numerical accuracy and grid resolution in regions of flow recirculation. Comparisons of computed and measured velocities, static pressures, and flow loss coefficients are presented in this paper. For most cases considered, the model predictions are in good agreement with the measurements. Results can be used as input loss coefficients to an engine-simulation code, in addition to being used to evaluate a specific junction design.

Computer assisted Objective structured clinical examination versus Objective structured clinical examination in assessment of Dermatology undergraduate students.

PubMed

Chaudhary, Richa; Grover, Chander; Bhattacharya, S N; Sharma, Arun

2017-01-01

The assessment of dermatology undergraduates is being done through computer assisted objective structured clinical examination at our institution for the last 4 years. We attempted to compare objective structured clinical examination (OSCE) and computer assisted objective structured clinical examination (CA-OSCE) as assessment tools. To assess the relative effectiveness of CA-OSCE and OSCE as assessment tools for undergraduate dermatology trainees. Students underwent CA-OSCE as well as OSCE-based evaluation of equal weightage as an end of posting assessment. The attendance as well as the marks in both the examination formats were meticulously recorded and statistically analyzed using SPSS version 20.0. Intercooled Stata V9.0 was used to assess the reliability and internal consistency of the examinations conducted. Feedback from both students and examiners was also recorded. The mean attendance for the study group was 77% ± 12.0%. The average score on CA- OSCE and OSCE was 47.4% ± 19.8% and 53.5% ± 18%, respectively. These scores showed a mutually positive correlation, with Spearman's coefficient being 0.593. Spearman's rank correlation coefficient between attendance scores and assessment score was 0.485 for OSCE and 0.451 for CA-OSCE. The Cronbach's alpha coefficient for all the tests ranged from 0.76 to 0.87 indicating high reliability. The comparison was based on a single batch of 139 students. Such an evaluation on more students in larger number of batches over successive years could help throw more light on the subject. Computer assisted objective structured clinical examination was found to be a valid, reliable and effective format for dermatology assessment, being rated as the preferred format by examiners.

Performance Modeling of Experimental Laser Lightcrafts

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Chen, Yen-Sen; Liu, Jiwen; Myrabo, Leik N.; Mead, Franklin B., Jr.; Turner, Jim (Technical Monitor)

2001-01-01

A computational plasma aerodynamics model is developed to study the performance of a laser propelled Lightcraft. The computational methodology is based on a time-accurate, three-dimensional, finite-difference, chemically reacting, unstructured grid, pressure-based formulation. The underlying physics are added and tested systematically using a building-block approach. The physics modeled include non-equilibrium thermodynamics, non-equilibrium air-plasma finite-rate kinetics, specular ray tracing, laser beam energy absorption and refraction by plasma, non-equilibrium plasma radiation, and plasma resonance. A series of transient computations are performed at several laser pulse energy levels and the simulated physics are discussed and compared with those of tests and literatures. The predicted coupling coefficients for the Lightcraft compared reasonably well with those of tests conducted on a pendulum apparatus.

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

Hiller, Mauritius M.; Veinot, Kenneth G.; Easterly, Clay E.

In this study, methods are addressed to reduce the computational time to compute organ-dose rate coefficients using Monte Carlo techniques. Several variance reduction techniques are compared including the reciprocity method, importance sampling, weight windows and the use of the ADVANTG software package. For low-energy photons, the runtime was reduced by a factor of 10 5 when using the reciprocity method for kerma computation for immersion of a phantom in contaminated water. This is particularly significant since impractically long simulation times are required to achieve reasonable statistical uncertainties in organ dose for low-energy photons in this source medium and geometry. Althoughmore » the MCNP Monte Carlo code is used in this paper, the reciprocity technique can be used equally well with other Monte Carlo codes.« less

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

Experimental and analytical comparison of flowfields in a 110 N (25 lbf) H2/O2 rocket

NASA Technical Reports Server (NTRS)

Reed, Brian D.; Penko, Paul F.; Schneider, Steven J.; Kim, Suk C.

1991-01-01

A gaseous hydrogen/gaseous oxygen 110 N (25 lbf) rocket was examined through the RPLUS code using the full Navier-Stokes equations with finite rate chemistry. Performance tests were conducted on the rocket in an altitude test facility. Preliminary parametric analyses were performed for a range of mixture ratios and fuel film cooling pcts. It is shown that the computed values of specific impulse and characteristic exhaust velocity follow the trend of the experimental data. Specific impulse computed by the code is lower than the comparable test values by about two to three percent. The computed characteristic exhaust velocity values are lower than the comparable test values by three to four pct. Thrust coefficients computed by the code are found to be within two pct. of the measured values. It is concluded that the discrepancy between computed and experimental performance values could not be attributed to experimental uncertainty.

Accuracy of the Estimated Core Temperature (ECTemp) Algorithm in Estimating Circadian Rhythm Indicators

DTIC Science & Technology

2017-04-12

measurement of CT outside of stringent laboratory environments. This study evaluated ECTempTM, a heart rate-based extended Kalman Filter CT...based CT-estimation algorithms [7, 13, 14]. One notable example is ECTempTM, which utilizes an extended Kalman Filter to estimate CT from...3. The extended Kalman filter mapping function variance coefficient (Ct) was computed using the following equation: = −9.1428 ×

New architecture for dynamic frame-skipping transcoder.

PubMed

Fung, Kai-Tat; Chan, Yui-Lam; Siu, Wan-Chi

2002-01-01

Transcoding is a key technique for reducing the bit rate of a previously compressed video signal. A high transcoding ratio may result in an unacceptable picture quality when the full frame rate of the incoming video bitstream is used. Frame skipping is often used as an efficient scheme to allocate more bits to the representative frames, so that an acceptable quality for each frame can be maintained. However, the skipped frame must be decompressed completely, which might act as a reference frame to nonskipped frames for reconstruction. The newly quantized discrete cosine transform (DCT) coefficients of the prediction errors need to be re-computed for the nonskipped frame with reference to the previous nonskipped frame; this can create undesirable complexity as well as introduce re-encoding errors. In this paper, we propose new algorithms and a novel architecture for frame-rate reduction to improve picture quality and to reduce complexity. The proposed architecture is mainly performed on the DCT domain to achieve a transcoder with low complexity. With the direct addition of DCT coefficients and an error compensation feedback loop, re-encoding errors are reduced significantly. Furthermore, we propose a frame-rate control scheme which can dynamically adjust the number of skipped frames according to the incoming motion vectors and re-encoding errors due to transcoding such that the decoded sequence can have a smooth motion as well as better transcoded pictures. Experimental results show that, as compared to the conventional transcoder, the new architecture for frame-skipping transcoder is more robust, produces fewer requantization errors, and has reduced computational complexity.

Rate Coefficient Measurements and Theoretical Analysis of the OH + ( E)-CF3CH═CHCF3 Reaction.

PubMed

Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L; Ravishankara, A R; Burkholder, James B

2018-05-04

Rate coefficients, k, for the gas-phase reaction of the OH radical with ( E)-CF 3 CH═CHCF 3 (( E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211-374 K) and bath gas pressures (20-300 Torr; He, N 2 ) using a pulsed laser photolysis-laser-induced fluorescence (PLP-LIF) technique. k 1 ( T) was independent of pressure over this range of conditions with k 1 (296 K) = (1.31 ± 0.15) × 10 -13 cm 3 molecule -1 s -1 and k 1 ( T) = (6.94 ± 0.80) × 10 -13 exp[-(496 ± 10)/ T] cm 3 molecule -1 s -1 , where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262-374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k 2 ( T) = (7.52 ± 0.44) × 10 -13 exp[-(476 ± 20)/ T] and k 2 (296 K) = (1.53 ± 0.15) × 10 -13 cm 3 molecule -1 s -1 . The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k 1 (296 K) measured to be (1.22 ± 0.1) × 10 -13 cm 3 molecule -1 s -1 , in agreement with the PLP-LIF results. In addition, the 296 K rate coefficient for the O 3 + ( E)-CF 3 CH═CHCF 3 reaction was determined to be <5.2 × 10 -22 cm 3 molecule -1 s -1 . A theoretical computational analysis is presented to interpret the observed positive temperature dependence for the addition reaction and the significant decrease in OH reactivity compared to the ( Z)-CF 3 CH═CHCF 3 stereoisomer reaction. The estimated atmospheric lifetime of ( E)-CF 3 CH═CHCF 3 , due to loss by reaction with OH, is estimated to be ∼90 days, while the actual lifetime will depend on the location and season of its emission. Infrared absorption spectra of ( E)-CF 3 CH═CHCF 3 were measured and used to estimate the 100 year time horizon global warming potentials (GWP) of 32 (atmospherically well-mixed) and 14 (lifetime-adjusted).

Simple model for vibration-translation exchange at high temperatures: effects of multiquantum transitions on the relaxation of a N2 gas flow behind a shock.

PubMed

Aliat, A; Vedula, P; Josyula, E

2011-02-01

In this paper a simple model is proposed for computation of rate coefficients related to vibration-translation transitions based on the forced harmonic oscillator theory. This model, which is developed by considering a quadrature method, provides rate coefficients that are in very good agreement with those found in the literature for the high temperature regime (≳10,000 K). This model is implemented to study a one-dimensional nonequilibrium inviscid N(2) flow behind a plane shock by considering a state-to-state approach. While the effects of ionization and chemical reactions are neglected in our study, our results show that multiquantum transitions have a great influence on the relaxation of the macroscopic parameters of the gas flow behind the shock, especially on vibrational distributions of high levels. All vibrational states are influenced by multiquantum processes, but the effective number of transitions decreases inversely according to the vibrational quantum number. For the initial conditions considered in this study, excited electronic states are found to be weakly populated and can be neglected in modeling. Moreover, the computing time is considerably reduced with the model described in this paper compared to others found in the literature. ©2011 American Physical Society

A robust method of computing finite difference coefficients based on Vandermonde matrix

NASA Astrophysics Data System (ADS)

Zhang, Yijie; Gao, Jinghuai; Peng, Jigen; Han, Weimin

2018-05-01

When the finite difference (FD) method is employed to simulate the wave propagation, high-order FD method is preferred in order to achieve better accuracy. However, if the order of FD scheme is high enough, the coefficient matrix of the formula for calculating finite difference coefficients is close to be singular. In this case, when the FD coefficients are computed by matrix inverse operator of MATLAB, inaccuracy can be produced. In order to overcome this problem, we have suggested an algorithm based on Vandermonde matrix in this paper. After specified mathematical transformation, the coefficient matrix is transformed into a Vandermonde matrix. Then the FD coefficients of high-order FD method can be computed by the algorithm of Vandermonde matrix, which prevents the inverse of the singular matrix. The dispersion analysis and numerical results of a homogeneous elastic model and a geophysical model of oil and gas reservoir demonstrate that the algorithm based on Vandermonde matrix has better accuracy compared with matrix inverse operator of MATLAB.

Zonal and tesseral harmonic coefficients for the geopotential function, from zero to 18th order

NASA Technical Reports Server (NTRS)

Kirkpatrick, J. C.

1976-01-01

Zonal and tesseral harmonic coefficients for the geopotential function are usually tabulated in normalized form to provide immediate information as to the relative significance of the coefficients in the gravity model. The normalized form of the geopotential coefficients cannot be used for computational purposes unless the gravity model has been modified to receive them. This modification is usually not done because the absolute or unnormalized form of the coefficients can be obtained from the simple mathematical relationship that relates the two forms. This computation can be quite tedious for hand calculation, especially for the higher order terms, and can be costly in terms of storage and execution time for machine computation. In this report, zonal and tesseral harmonic coefficients for the geopotential function are tabulated in absolute or unnormalized form. The report is designed to be used as a ready reference for both hand and machine calculation to save the user time and effort.

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

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

Kendrick, Brian K.

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B 2(v, j) ↔ AB(v', j') + B and A + AB(v, j) → A + AB(v', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchangemore » symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H 3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. In conclusion, the results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.« less

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

NASA Astrophysics Data System (ADS)

Kendrick, Brian K.

2018-01-01

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B2(v , j) ↔ AB(v ', j') + B and A + AB(v , j) → A + AB(v ', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchange symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v ', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. The results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.

Non-adiabatic quantum reactive scattering in hyperspherical coordinates

DOE PAGES

Kendrick, Brian K.

2018-01-28

A new electronically non-adiabatic quantum reactive scattering methodology is presented based on a time-independent coupled channel formalism and the adiabatically adjusting principal axis hyperspherical coordinates of Pack and Parker [J. Chem. Phys. 87, 3888 (1987)]. The methodology computes the full state-to-state scattering matrix for A + B 2(v, j) ↔ AB(v', j') + B and A + AB(v, j) → A + AB(v', j') reactions that involve two coupled electronic states which exhibit a conical intersection. The methodology accurately treats all six degrees of freedom relative to the center-of-mass which includes non-zero total angular momentum J and identical particle exchangemore » symmetry. The new methodology is applied to the ultracold hydrogen exchange reaction for which large geometric phase effects have been recently reported [B. K. Kendrick et al., Phys. Rev. Lett. 115, 153201 (2015)]. Rate coefficients for the H/D + HD(v = 4, j = 0) → H/D + HD(v', j') reactions are reported for collision energies between 1 μK and 100 K (total energy ≈1.9 eV). A new diabatic potential energy matrix is developed based on the Boothroyd, Keogh, Martin, and Peterson (BKMP2) and double many body expansion plus single-polynomial (DSP) adiabatic potential energy surfaces for the ground and first excited electronic states of H 3, respectively. The rate coefficients computed using the new non-adiabatic methodology and diabatic potential matrix reproduce the recently reported rates that include the geometric phase and are computed using a single adiabatic ground electronic state potential energy surface (BKMP2). The dramatic enhancement and suppression of the ultracold rates due to the geometric phase are confirmed as well as its effects on several shape resonances near 1 K. In conclusion, the results reported here represent the first fully non-adiabatic quantum reactive scattering calculation for an ultracold reaction and validate the importance of the geometric phase on the Wigner threshold behavior.« less

On the application of under-decimated filter banks

NASA Technical Reports Server (NTRS)

Lin, Y.-P.; Vaidyanathan, P. P.

1994-01-01

Maximally decimated filter banks have been extensively studied in the past. A filter bank is said to be under-decimated if the number of channels is more than the decimation ratio in the subbands. A maximally decimated filter bank is well known for its application in subband coding. Another application of maximally decimated filter banks is in block filtering. Convolution through block filtering has the advantages that parallelism is increased and data are processed at a lower rate. However, the computational complexity is comparable to that of direct convolution. More recently, another type of filter bank convolver has been developed. In this scheme, the convolution is performed in the subbands. Quantization and bit allocation of subband signals are based on signal variance, as in subband coding. Consequently, for a fixed rate, the result of convolution is more accurate than is direct convolution. This type of filter bank convolver also enjoys the advantages of block filtering, parallelism, and a lower working rate. Nevertheless, like block filtering, there is no computational saving. In this article, under-decimated systems are introduced to solve the problem. The new system is decimated only by half the number of channels. Two types of filter banks can be used in the under-decimated system: the discrete Fourier transform (DFT) filter banks and the cosine modulated filter banks. They are well known for their low complexity. In both cases, the system is approximately alias free, and the overall response is equivalent to a tunable multilevel filter. Properties of the DFT filter banks and the cosine modulated filter banks can be exploited to simultaneously achieve parallelism, computational saving, and a lower working rate. Furthermore, for both systems, the implementation cost of the analysis or synthesis bank is comparable to that of one prototype filter plus some low-complexity modulation matrices. The individual analysis and synthesis filters have complex coefficients in the DFT filter banks but have real coefficients in the cosine modulated filter banks.

On the application of under-decimated filter banks

NASA Astrophysics Data System (ADS)

Lin, Y.-P.; Vaidyanathan, P. P.

1994-11-01

Maximally decimated filter banks have been extensively studied in the past. A filter bank is said to be under-decimated if the number of channels is more than the decimation ratio in the subbands. A maximally decimated filter bank is well known for its application in subband coding. Another application of maximally decimated filter banks is in block filtering. Convolution through block filtering has the advantages that parallelism is increased and data are processed at a lower rate. However, the computational complexity is comparable to that of direct convolution. More recently, another type of filter bank convolver has been developed. In this scheme, the convolution is performed in the subbands. Quantization and bit allocation of subband signals are based on signal variance, as in subband coding. Consequently, for a fixed rate, the result of convolution is more accurate than is direct convolution. This type of filter bank convolver also enjoys the advantages of block filtering, parallelism, and a lower working rate. Nevertheless, like block filtering, there is no computational saving. In this article, under-decimated systems are introduced to solve the problem. The new system is decimated only by half the number of channels. Two types of filter banks can be used in the under-decimated system: the discrete Fourier transform (DFT) filter banks and the cosine modulated filter banks. They are well known for their low complexity. In both cases, the system is approximately alias free, and the overall response is equivalent to a tunable multilevel filter. Properties of the DFT filter banks and the cosine modulated filter banks can be exploited to simultaneously achieve parallelism, computational saving, and a lower working rate.

Continuum simulations of acetylcholine consumption by acetylcholinesterase: a Poisson-Nernst-Planck approach.

PubMed

Zhou, Y C; Lu, Benzhuo; Huber, Gary A; Holst, Michael J; McCammon, J Andrew

2008-01-17

The Poisson-Nernst-Planck (PNP) equation provides a continuum description of electrostatic-driven diffusion and is used here to model the diffusion and reaction of acetylcholine (ACh) with acetylcholinesterase (AChE) enzymes. This study focuses on the effects of ion and substrate concentrations on the reaction rate and rate coefficient. To this end, the PNP equations are numerically solved with a hybrid finite element and boundary element method at a wide range of ion and substrate concentrations, and the results are compared with the partially coupled Smoluchowski-Poisson-Boltzmann model. The reaction rate is found to depend strongly on the concentrations of both the substrate and ions; this is explained by the competition between the intersubstrate repulsion and the ionic screening effects. The reaction rate coefficient is independent of the substrate concentration only at very high ion concentrations, whereas at low ion concentrations the behavior of the rate depends strongly on the substrate concentration. Moreover, at physiological ion concentrations, variations in substrate concentration significantly affect the transient behavior of the reaction. Our results offer a reliable estimate of reaction rates at various conditions and imply that the concentrations of charged substrates must be coupled with the electrostatic computation to provide a more realistic description of neurotransmission and other electrodiffusion and reaction processes.

Hood entry coefficients of compound exhaust hoods.

PubMed

Figueroa, Crescente E

2011-12-01

A traditional method for assessing the flow rate in ventilation systems is based on multiple readings of velocity or velocity pressure (VP) (usually 10 or 20 points) taken in ductwork sections located away from fittings (> seven × diameters of straight duct). This study seeks to eliminate the need for a multiple-point evaluation and replace it with a simplified method that requires only a single measurement of hood static pressure (SP(h)) taken at a more accessible location (< three × diameters of straight duct from the hood entry). The SP(h) method is widely used for the assessment of flow rate in simple hoods. However, industrial applications quite often use compound hoods that are regularly of the slot/plenum type. For these hoods, a "compound coefficient of entry" has not been published, which makes the use of the hood static pressure method unfeasible. This study proposes a model for the computation of a "compound coefficient of entry" and validates the use of this model to assess flow rate in two systems of well-defined geometry (multi-slotted/plenum and single-slotted/tapered or "fish-tail" types). When using a conservative value of the slot loss factor (1.78), the proposed model yielded an estimate of the volumetric flow rate within 10% of that provided by a more comprehensive method of assessment. The simplicity of the hood static pressure method makes it very desirable, even in the upper range of experimental error found in this study.

Vacuum Cherenkov radiation for Lorentz-violating fermions

NASA Astrophysics Data System (ADS)

Schreck, M.

2017-11-01

The current work focuses on the process of vacuum Cherenkov radiation for Lorentz-violating fermions that are described by the minimal standard-model extension (SME). To date, most considerations of this important hypothetical process have been restricted to Lorentz-violating photons, as the necessary theoretical tools for the SME fermion sector have not been available. With their development in a very recent paper, we are now in a position to compute the decay rates based on a modified Dirac theory. Two realizations of the Cherenkov process are studied. In the first scenario, the spin projection of the incoming fermion is assumed to be conserved, and in the second, the spin projection is allowed to flip. The first type of process is shown to be still forbidden for the dimensionful a and b coefficients where there are strong indications that it is energetically disallowed for the H coefficients, as well. However, it is rendered possible for the dimensionless c , d , e , f , and g coefficients. For large initial fermion energies, the decay rates for the c and d coefficients were found to grow linearly with momentum and to be linearly suppressed by the smallness of the Lorentz-violating coefficient where for the e , f , and g coefficients this suppression is even quadratic. The decay rates vanish in the vicinity of the threshold, as expected. The decay including a fermion spin-flip plays a role for the spin-nondegenerate operators and it was found to occur for the dimensionful b and H coefficients as well as for the dimensionless d and g . The characteristics of this process differ much from the properties of the spin-conserving one, e.g., there is no threshold. Based on experimental data of ultra-high-energy cosmic rays, new constraints on Lorentz violation in the quark sector are obtained from the thresholds. However, it does not seem to be possible to derive bounds from the spin-flip decays. This work reveals the usefulness of the quantum field theoretic methods recently developed to study the phenomenology of high-energy fermions within the framework of the SME.

Determination of the optical absorption spectra of thin layers from their photoacoustic spectra

NASA Astrophysics Data System (ADS)

Bychto, Leszek; Maliński, Mirosław; Patryn, Aleksy; Tivanov, Mikhail; Gremenok, Valery

2018-05-01

This paper presents a new method for computations of the optical absorption coefficient spectra from the normalized photoacoustic amplitude spectra of thin semiconductor samples deposited on the optically transparent and thermally thick substrates. This method was tested on CuIn(Te0.7Se0.3)2 thin films. From the normalized photoacoustic amplitude spectra, the optical absorption coefficient spectra were computed with the new formula as also with the numerical iterative method. From these spectra, the value of the energy gap of the thin film material and the type of the optical transitions were determined. From the experimental optical transmission spectra, the optical absorption coefficient spectra were computed too, and compared with the optical absorption coefficient spectra obtained from photoacoustic spectra.

Broadband computation of the scattering coefficients of infinite arbitrary cylinders.

PubMed

Blanchard, Cédric; Guizal, Brahim; Felbacq, Didier

2012-07-01

We employ a time-domain method to compute the near field on a contour enclosing infinitely long cylinders of arbitrary cross section and constitution. We therefore recover the cylindrical Hankel coefficients of the expansion of the field outside the circumscribed circle of the structure. The recovered coefficients enable the wideband analysis of complex systems, e.g., the determination of the radar cross section becomes straightforward. The prescription for constructing such a numerical tool is provided in great detail. The method is validated by computing the scattering coefficients for a homogeneous circular cylinder illuminated by a plane wave, a problem for which an analytical solution exists. Finally, some radiation properties of an optical antenna are examined by employing the proposed technique.

Computation of turbulence and dispersion of cork in the NETL riser

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

Jiradilok, Veeraya; Gidaspow, Dimitri; Breault, R.W.

The knowledge of dispersion coefficients is essential for reliable design of gasifiers. However, a literature review had shown that dispersion coefficients in fluidized beds differ by more than five orders of magnitude. This study presents a comparison of the computed axial solids dispersion coefficients for cork particles to the NETL riser cork data. The turbulence properties, the Reynolds stresses, the granular temperature spectra and the radial and axial gas and solids dispersion coefficients are computed. The standard kinetic theory model described in Gidaspow’s 1994 book, Multiphase Flow and Fluidization, Academic Press and the IIT and Fluent codes were used tomore » compute the measured axial solids volume fraction profiles for flow of cork particles in the NETL riser. The Johnson–Jackson boundary conditions were used. Standard drag correlations were used. This study shows that the computed solids volume fractions for the low flux flow are within the experimental error of those measured, using a two-dimensional model. At higher solids fluxes the simulated solids volume fractions are close to the experimental measurements, but deviate significantly at the top of the riser. This disagreement is due to use of simplified geometry in the two-dimensional simulation. There is a good agreement between the experiment and the three-dimensional simulation for a high flux condition. This study concludes that the axial and radial gas and solids dispersion coefficients in risers operating in the turbulent flow regime can be computed using a multiphase computational fluid dynamics model.« less

Efficient computation of aerodynamic influence coefficients for aeroelastic analysis on a transputer network

NASA Technical Reports Server (NTRS)

Janetzke, David C.; Murthy, Durbha V.

1991-01-01

Aeroelastic analysis is multi-disciplinary and computationally expensive. Hence, it can greatly benefit from parallel processing. As part of an effort to develop an aeroelastic capability on a distributed memory transputer network, a parallel algorithm for the computation of aerodynamic influence coefficients is implemented on a network of 32 transputers. The aerodynamic influence coefficients are calculated using a 3-D unsteady aerodynamic model and a parallel discretization. Efficiencies up to 85 percent were demonstrated using 32 processors. The effect of subtask ordering, problem size, and network topology are presented. A comparison to results on a shared memory computer indicates that higher speedup is achieved on the distributed memory system.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics.

PubMed

Danel, J-F; Kazandjian, L; Zérah, G

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.; Zérah, G.

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

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

Walker, Andrew; Lawrence, Earl

The Response Surface Modeling (RSM) Tool Suite is a collection of three codes used to generate an empirical interpolation function for a collection of drag coefficient calculations computed with Test Particle Monte Carlo (TPMC) simulations. The first code, "Automated RSM", automates the generation of a drag coefficient RSM for a particular object to a single command. "Automated RSM" first creates a Latin Hypercube Sample (LHS) of 1,000 ensemble members to explore the global parameter space. For each ensemble member, a TPMC simulation is performed and the object drag coefficient is computed. In the next step of the "Automated RSM" code,more » a Gaussian process is used to fit the TPMC simulations. In the final step, Markov Chain Monte Carlo (MCMC) is used to evaluate the non-analytic probability distribution function from the Gaussian process. The second code, "RSM Area", creates a look-up table for the projected area of the object based on input limits on the minimum and maximum allowed pitch and yaw angles and pitch and yaw angle intervals. The projected area from the look-up table is used to compute the ballistic coefficient of the object based on its pitch and yaw angle. An accurate ballistic coefficient is crucial in accurately computing the drag on an object. The third code, "RSM Cd", uses the RSM generated by the "Automated RSM" code and the projected area look-up table generated by the "RSM Area" code to accurately compute the drag coefficient and ballistic coefficient of the object. The user can modify the object velocity, object surface temperature, the translational temperature of the gas, the species concentrations of the gas, and the pitch and yaw angles of the object. Together, these codes allow for the accurate derivation of an object's drag coefficient and ballistic coefficient under any conditions with only knowledge of the object's geometry and mass.« less

An empirically derived basis for calculating the area, rate, and distribution of water-drop impingement on airfoils

NASA Technical Reports Server (NTRS)

Bergrun, Norman R

1952-01-01

An empirically derived basis for predicting the area, rate, and distribution of water-drop impingement on airfoils of arbitrary section is presented. The concepts involved represent an initial step toward the development of a calculation technique which is generally applicable to the design of thermal ice-prevention equipment for airplane wing and tail surfaces. It is shown that sufficiently accurate estimates, for the purpose of heated-wing design, can be obtained by a few numerical computations once the velocity distribution over the airfoil has been determined. The calculation technique presented is based on results of extensive water-drop trajectory computations for five airfoil cases which consisted of 15-percent-thick airfoils encompassing a moderate lift-coefficient range. The differential equations pertaining to the paths of the drops were solved by a differential analyzer.

Helium escape from the Earth's atmosphere - The charge exchange mechanism revisited

NASA Technical Reports Server (NTRS)

Lie-Svendsen, O.; Rees, M. H.; Stamnes, K.

1992-01-01

We have studied the escape of neutral helium from the terrestrial atmosphere through exothermic charge exchange reactions between He(+) ions and the major atmospheric constituents N2, O2 and O. Elastic collisions with the neutral background particles were treated quantitatively using a recently developed kinetic theory approach. An interhemispheric plasma transport model was employed to provide a global distribution of He(+) ions as a function of altitude, latitude and local solar time and for different levels of solar ionization. Combining these ion densities with neutral densities from an MSIS model and best estimates for the reaction rate coefficients of the charge exchange reactions, we computed the global distribution of the neutral He escape flux. The escape rates show large diurnal and latitudinal variations, while the global average does not vary by more than a factor of three over a solar cycle. We find that this escape mechanism is potentially important for the overall balance of helium in the Earth's atmosphere. However, more accurate values for the reaction rate coefficients of the charge exchange reactions are required to make a definitive assessment of its importance.

ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

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

Heng, Kevin; Tsai, Shang-Min; Lyons, James R., E-mail: kevin.heng@csh.unibe.ch

2016-01-10

We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equatemore » to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.« less

Atmospheric Chemistry for Astrophysicists: A Self-consistent Formalism and Analytical Solutions for Arbitrary C/O

NASA Astrophysics Data System (ADS)

Heng, Kevin; Lyons, James R.; Tsai, Shang-Min

2016-01-01

We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.

Effect of damping on excitability of high-order normal modes. [for a large space telescope spacecraft

NASA Technical Reports Server (NTRS)

Merchant, D. H.; Gates, R. M.; Straayer, J. W.

1975-01-01

The effect of localized structural damping on the excitability of higher-order large space telescope spacecraft modes is investigated. A preprocessor computer program is developed to incorporate Voigt structural joint damping models in a finite-element dynamic model. A postprocessor computer program is developed to select critical modes for low-frequency attitude control problems and for higher-frequency fine-stabilization problems. The selection is accomplished by ranking the flexible modes based on coefficients for rate gyro, position gyro, and optical sensor, and on image-plane motions due to sinusoidal or random PSD force and torque inputs.

Validation study of an electronic method of condensed outcomes tools reporting in orthopaedics.

PubMed

Farr, Jack; Verma, Nikhil; Cole, Brian J

2013-12-01

Patient-reported outcomes (PRO) instruments are a vital source of data for evaluating the efficacy of medical treatments. Historically, outcomes instruments have been designed, validated, and implemented as paper-based questionnaires. The collection of paper-based outcomes information may result in patients becoming fatigued as they respond to redundant questions. This problem is exacerbated when multiple PRO measures are provided to a single patient. In addition, the management and analysis of data collected in paper format involves labor-intensive processes to score and render the data analyzable. Computer-based outcomes systems have the potential to mitigate these problems by reformatting multiple outcomes tools into a single, user-friendly tool.The study aimed to determine whether the electronic outcomes system presented produces results comparable with the test-retest correlations reported for the corresponding orthopedic paper-based outcomes instruments.The study is designed as a crossover study based on consecutive orthopaedic patients arriving at one of two designated orthopedic knee clinics.Patients were assigned to complete either a paper or a computer-administered questionnaire based on a similar set of questions (Knee injury and Osteoarthritis Outcome Score, International Knee Documentation Committee form, 36-Item Short Form survey, version 1, Lysholm Knee Scoring Scale). Each patient completed the same surveys using the other instrument, so that all patients had completed both paper and electronic versions. Correlations between the results from the two modes were studied and compared with test-retest data from the original validation studies.The original validation studies established test-retest reliability by computing correlation coefficients for two administrations of the paper instrument. Those correlation coefficients were all in the range of 0.7 to 0.9, which was deemed satisfactory. The present study computed correlation coefficients between the paper and electronic modes of administration. These correlation coefficients demonstrated similar results with an overall value of 0.86.On the basis of the correlation coefficients, the electronic application of commonly used knee outcome scores compare variably to the traditional paper variants with a high rate of test-retest correlation. This equivalence supports the use of the condensed electronic outcomes system and validates comparison of scores between electronic and paper modes. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Hydrologic characterization for Spring Creek and hydrologic budget and model scenarios for Sheridan Lake, South Dakota, 1962-2007

USGS Publications Warehouse

Driscoll, Daniel G.; Norton, Parker A.

2009-01-01

The U.S. Geological Survey cooperated with South Dakota Game, Fish and Parks to characterize hydrologic information relevant to management of water resources associated with Sheridan Lake, which is formed by a dam on Spring Creek. This effort consisted primarily of characterization of hydrologic data for a base period of 1962 through 2006, development of a hydrologic budget for Sheridan Lake for this timeframe, and development of an associated model for simulation of storage deficits and drawdown in Sheridan Lake for hypothetical release scenarios from the lake. Historically, the dam has been operated primarily as a 'pass-through' system, in which unregulated outflows pass over the spillway; however, the dam recently was retrofitted with an improved control valve system that would allow controlled releases of about 7 cubic feet per second (ft3/s) or less from a fixed depth of about 60 feet (ft). Development of a hydrologic budget for Sheridan Lake involved compilation, estimation, and characterization of data sets for streamflow, precipitation, and evaporation. The most critical data need was for extrapolation of available short-term streamflow records for Spring Creek to be used as the long-term inflow to Sheridan Lake. Available short-term records for water years (WY) 1991-2004 for a gaging station upstream from Sheridan Lake were extrapolated to WY 1962-2006 on the basis of correlations with streamflow records for a downstream station and for stations located along two adjacent streams. Comparisons of data for the two streamflow-gaging stations along Spring Creek indicated that tributary inflow is approximately proportional to the intervening drainage area, which was used as a means of estimating tributary inflow for the hydrologic budget. Analysis of evaporation data shows that sustained daily rates may exceed maximum monthly rates by a factor of about two. A long-term (1962-2006) hydrologic budget was developed for computation of reservoir outflow from Sheridan Lake for the historical pass-through operating system. Two inflow components (stream inflow and precipitation) and one outflow component (evaporation) were considered. The hydrologic budget uses monthly time steps within a computational year that includes two 6-month periods - May through October, for which evaporation is accounted for, and November through April, when evaporation is considered negligible. Results indicate that monthly evaporation rates can substantially exceed inflow during low-flow periods, and potential exists for outflows to begin approaching zero-flow conditions substantially prior to the onset of zero-inflow conditions, especially when daily inflow and evaporation are considered. Results also indicate that September may be the month for greatest potential benefit for enhancing fish habitat and other ecosystem values in downstream reaches of Spring Creek with managed releases of cool water. Computed monthly outflows from Sheridan Lake for September are less than 1.0 ft3/s for 8 of the 44 years (18 percent) and are less than 2.0 ft3/s for 14 of the 44 years (32 percent). Conversely, none of the computed outflows for May are less than 2.0 ft3/s. A short-term (July through September 2007) data set was used to calculate daily evaporation from Sheridan Lake and to evaluate the applicability of published pan coefficients. Computed values of pan coefficients of approximately 1.0 and 1.1 for two low-flow periods are larger than the mean annual pan coefficient of 0.74 for the area that is reported in the literature; however, the computed values are consistent with pan coefficients reported elsewhere for similar late summer and early fall periods. Thus, these results supported the use of variable monthly pan coefficients for the long-term hydrologic budget. A hydrologic model was developed using the primary components of the hydrologic budget and was used to simulate monthly storage deficits and drawdown for Sheridan Lake using hypothetical

Storm orientation impacts on atmospheric river induced precipitation efficiency

NASA Astrophysics Data System (ADS)

Mehran, A.; Lettenmaier, D. P.

2016-12-01

Atmospheric Rivers (ARs) along the Pacific North coast are often associated with heavy winter precipitation and flooding. We analyze 35 years (1981 2016) of landfalling ARs over a transect along the U.S. West Coast consisting of four river basins from coastal Washington to Southern California (Chehalis, Russian, Santa Ana, and Santa Margarita Rivers) to assess the impact of storm orientation on precipitation rainout efficiency. We define precipitation rainout efficiency as the correlation coefficient between the net integrated vapor transport and precipitation rate. We use 6-hourly climate data from the Climate Forecast System Reanalysis (CFSR) for each of the landfalling ARs. We compute storm orientation from CFSR wind vectors (daily averaged over atmospheric levels between 1000 hPa and 300 hPa) associated with each AR event. We also compute integrated vapor transport (IVT) by multiplying precipitable water by the wind vector and compare with daily averaged precipitation averaged over the river basins, where daily precipitation is taken from Parameter-Elevation Relationships on Independent Slopes Model (PRISM) to evaluate the impact of storm orientation on rainfall efficiency. We calculate the local topographic orientation of each river basin (slope and aspect) from ArcGIS, which we related to storm orientation. To evaluate the impact of storm orientation on rainout efficiency over the Russian River basin (Northern California), we first calculated approaching IVT (for all of AR induced precipitations from 1981 to 2016) and daily averaged precipitation rate. Next, we calculated the correlation coefficient between IVT and precipitation rate (for all AR induced rainouts over the Russian River basin). Finally, by considering the local topographical changes (slope and aspect from ArcGIS) and integrating them into an effective IVT, we compared the correlation coefficients between actual and effective IVT and basin-average precipitation. We find that over the Russian River basin, the rainout efficiency increases from 55 to 75 % when we account for storm orientation relative to topography.

Update of aircraft profile data for the Integrated Noise Model computer program, vol 1: final report

DOT National Transportation Integrated Search

1992-03-01

This report provides aircraft takeoff and landing profiles, aircraft aerodynamic performance coefficients and engine performance coefficients for the aircraft data base (Database 9) in the Integrated Noise Model (INM) computer program. Flight profile...

Presentation of computer code SPIRALI for incompressible, turbulent, plane and spiral grooved cylindrical and face seals

NASA Technical Reports Server (NTRS)

Walowit, Jed A.

1994-01-01

A viewgraph presentation is made showing the capabilities of the computer code SPIRALI. Overall capabilities of SPIRALI include: computes rotor dynamic coefficients, flow, and power loss for cylindrical and face seals; treats turbulent, laminar, Couette, and Poiseuille dominated flows; fluid inertia effects are included; rotor dynamic coefficients in three (face) or four (cylindrical) degrees of freedom; includes effects of spiral grooves; user definable transverse film geometry including circular steps and grooves; independent user definable friction factor models for rotor and stator; and user definable loss coefficients for sudden expansions and contractions.

Fast generation of computer-generated holograms using wavelet shrinkage.

PubMed

Shimobaba, Tomoyoshi; Ito, Tomoyoshi

2017-01-09

Computer-generated holograms (CGHs) are generated by superimposing complex amplitudes emitted from a number of object points. However, this superposition process remains very time-consuming even when using the latest computers. We propose a fast calculation algorithm for CGHs that uses a wavelet shrinkage method, eliminating small wavelet coefficient values to express approximated complex amplitudes using only a few representative wavelet coefficients.

Probability density and exceedance rate functions of locally Gaussian turbulence

NASA Technical Reports Server (NTRS)

Mark, W. D.

1989-01-01

A locally Gaussian model of turbulence velocities is postulated which consists of the superposition of a slowly varying strictly Gaussian component representing slow temporal changes in the mean wind speed and a more rapidly varying locally Gaussian turbulence component possessing a temporally fluctuating local variance. Series expansions of the probability density and exceedance rate functions of the turbulence velocity model, based on Taylor's series, are derived. Comparisons of the resulting two-term approximations with measured probability density and exceedance rate functions of atmospheric turbulence velocity records show encouraging agreement, thereby confirming the consistency of the measured records with the locally Gaussian model. Explicit formulas are derived for computing all required expansion coefficients from measured turbulence records.

Simulation of deterministic energy-balance particle agglomeration in turbulent liquid-solid flows

NASA Astrophysics Data System (ADS)

Njobuenwu, Derrick O.; Fairweather, Michael

2017-08-01

An efficient technique to simulate turbulent particle-laden flow at high mass loadings within the four-way coupled simulation regime is presented. The technique implements large-eddy simulation, discrete particle simulation, a deterministic treatment of inter-particle collisions, and an energy-balanced particle agglomeration model. The algorithm to detect inter-particle collisions is such that the computational costs scale linearly with the number of particles present in the computational domain. On detection of a collision, particle agglomeration is tested based on the pre-collision kinetic energy, restitution coefficient, and van der Waals' interactions. The performance of the technique developed is tested by performing parametric studies on the influence of the restitution coefficient (en = 0.2, 0.4, 0.6, and 0.8), particle size (dp = 60, 120, 200, and 316 μm), Reynolds number (Reτ = 150, 300, and 590), and particle concentration (αp = 5.0 × 10-4, 1.0 × 10-3, and 5.0 × 10-3) on particle-particle interaction events (collision and agglomeration). The results demonstrate that the collision frequency shows a linear dependency on the restitution coefficient, while the agglomeration rate shows an inverse dependence. Collisions among smaller particles are more frequent and efficient in forming agglomerates than those of coarser particles. The particle-particle interaction events show a strong dependency on the shear Reynolds number Reτ, while increasing the particle concentration effectively enhances particle collision and agglomeration whilst having only a minor influence on the agglomeration rate. Overall, the sensitivity of the particle-particle interaction events to the selected simulation parameters is found to influence the population and distribution of the primary particles and agglomerates formed.

Plausibility assessment of a 2-state self-paced mental task-based BCI using the no-control performance analysis.

PubMed

Faradji, Farhad; Ward, Rabab K; Birch, Gary E

2009-06-15

The feasibility of having a self-paced brain-computer interface (BCI) based on mental tasks is investigated. The EEG signals of four subjects performing five mental tasks each are used in the design of a 2-state self-paced BCI. The output of the BCI should only be activated when the subject performs a specific mental task and should remain inactive otherwise. For each subject and each task, the feature coefficient and the classifier that yield the best performance are selected, using the autoregressive coefficients as the features. The classifier with a zero false positive rate and the highest true positive rate is selected as the best classifier. The classifiers tested include: linear discriminant analysis, quadratic discriminant analysis, Mahalanobis discriminant analysis, support vector machine, and radial basis function neural network. The results show that: (1) some classifiers obtained the desired zero false positive rate; (2) the linear discriminant analysis classifier does not yield acceptable performance; (3) the quadratic discriminant analysis classifier outperforms the Mahalanobis discriminant analysis classifier and performs almost as well as the radial basis function neural network; and (4) the support vector machine classifier has the highest true positive rates but unfortunately has nonzero false positive rates in most cases.

Experimental Study of an Axisymmetric Dual Throat Fluidic Thrust Vectoring Nozzle for Supersonic Aircraft Application

NASA Technical Reports Server (NTRS)

Flamm, Jeffrey D.; Deere, Karen A.; Mason, Mary L.; Berrier, Bobby L.; Johnson, Stuart K.

2007-01-01

An axisymmetric version of the Dual Throat Nozzle concept with a variable expansion ratio has been studied to determine the impacts on thrust vectoring and nozzle performance. The nozzle design, applicable to a supersonic aircraft, was guided using the unsteady Reynolds-averaged Navier-Stokes computational fluid dynamics code, PAB3D. The axisymmetric Dual Throat Nozzle concept was tested statically in the Jet Exit Test Facility at the NASA Langley Research Center. The nozzle geometric design variables included circumferential span of injection, cavity length, cavity convergence angle, and nozzle expansion ratio for conditions corresponding to take-off and landing, mid climb and cruise. Internal nozzle performance and thrust vectoring performance was determined for nozzle pressure ratios up to 10 with secondary injection rates up to 10 percent of the primary flow rate. The 60 degree span of injection generally performed better than the 90 degree span of injection using an equivalent injection area and number of holes, in agreement with computational results. For injection rates less than 7 percent, thrust vector angle for the 60 degree span of injection was 1.5 to 2 degrees higher than the 90 degree span of injection. Decreasing cavity length improved thrust ratio and discharge coefficient, but decreased thrust vector angle and thrust vectoring efficiency. Increasing cavity convergence angle from 20 to 30 degrees increased thrust vector angle by 1 degree over the range of injection rates tested, but adversely affected system thrust ratio and discharge coefficient. The dual throat nozzle concept generated the best thrust vectoring performance with an expansion ratio of 1.0 (a cavity in between two equal minimum areas). The variable expansion ratio geometry did not provide the expected improvements in discharge coefficient and system thrust ratio throughout the flight envelope of typical a supersonic aircraft. At mid-climb and cruise conditions, the variable geometry design compromised thrust vector angle achieved, but some thrust vector control would be available, potentially for aircraft trim. The fixed area, expansion ratio of 1.0, Dual Throat Nozzle provided the best overall compromise for thrust vectoring and nozzle internal performance over the range of NPR tested compared to the variable geometry Dual Throat Nozzle.

Performance Modeling of an Experimental Laser Propelled Lightcraft

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Chen, Yen-Sen; Liu, Jiwen; Myrabo, Leik N.; Mead, Franklin B., Jr.

2000-01-01

A computational plasma aerodynamics model is developed to study the performance of an experimental laser propelled lightcraft. The computational methodology is based on a time-accurate, three-dimensional, finite-difference, chemically reacting, unstructured grid, pressure- based formulation. The underlying physics are added and tested systematically using a building-block approach. The physics modeled include non-equilibn'um thermodynamics, non-equilibrium air-plasma finite-rate kinetics, specular ray tracing, laser beam energy absorption and equi refraction by plasma, non-equilibrium plasma radiation, and plasma resonance. A series of transient computations are performed at several laser pulse energy levels and the simulated physics are discussed and compared with those of tests and literature. The predicted coupling coefficients for the lightcraft compared reasonably well with those of tests conducted on a pendulum apparatus.

Reducing statistical uncertainties in simulated organ doses of phantoms immersed in water

DOE PAGES

Hiller, Mauritius M.; Veinot, Kenneth G.; Easterly, Clay E.; ...

2016-08-13

In this study, methods are addressed to reduce the computational time to compute organ-dose rate coefficients using Monte Carlo techniques. Several variance reduction techniques are compared including the reciprocity method, importance sampling, weight windows and the use of the ADVANTG software package. For low-energy photons, the runtime was reduced by a factor of 10 5 when using the reciprocity method for kerma computation for immersion of a phantom in contaminated water. This is particularly significant since impractically long simulation times are required to achieve reasonable statistical uncertainties in organ dose for low-energy photons in this source medium and geometry. Althoughmore » the MCNP Monte Carlo code is used in this paper, the reciprocity technique can be used equally well with other Monte Carlo codes.« less

Inter-annual and spatial variability of Hamon potential evapotranspiration model coefficients

USGS Publications Warehouse

McCabe, Gregory J.; Hay, Lauren E.; Bock, Andy; Markstrom, Steven L.; Atkinson, R. Dwight

2015-01-01

Monthly calibrated values of the Hamon PET coefficient (C) are determined for 109,951 hydrologic response units (HRUs) across the conterminous United States (U.S.). The calibrated coefficient values are determined by matching calculated mean monthly Hamon PET to mean monthly free-water surface evaporation. For most locations and months the calibrated coefficients are larger than the standard value reported by Hamon. The largest changes in the coefficients were for the late winter/early spring and fall months, whereas the smallest changes were for the summer months. Comparisons of PET computed using the standard value of C and computed using calibrated values of C indicate that for most of the conterminous U.S. PET is underestimated using the standard Hamon PET coefficient, except for the southeastern U.S.

Experimental and theoretical kinetics for the H2O+ + H2/D2 → H3O+/H2DO+ + H/D reactions: observation of the rotational effect in the temperature dependence.

PubMed

Ard, Shaun G; Li, Anyang; Martinez, Oscar; Shuman, Nicholas S; Viggiano, Albert A; Guo, Hua

2014-12-11

Thermal rate coefficients for the title reactions computed using a quasi-classical trajectory method on an accurate global potential energy surface fitted to ∼81,000 high-level ab initio points are compared with experimental values measured between 100 and 600 K using a variable temperature selected ion flow tube instrument. Excellent agreement is found across the entire temperature range, showing a subtle, but unusual temperature dependence of the rate coefficients. For both reactions the temperature dependence has a maximum around 350 K, which is a result of H2O(+) rotations increasing the reactivity, while kinetic energy is decreasing the reactivity. A strong isotope effect is found, although the calculations slightly overestimate the kinetic isotope effect. The good experiment-theory agreement not only validates the accuracy of the potential energy surface but also provides more accurate kinetic data over a large temperature range.

Quantum-tunneling isotope-exchange reaction H2+D-→HD +H-

NASA Astrophysics Data System (ADS)

Yuen, Chi Hong; Ayouz, Mehdi; Endres, Eric S.; Lakhamanskaya, Olga; Wester, Roland; Kokoouline, Viatcheslav

2018-02-01

The tunneling reaction H2+D-→HD +H- was studied in a recent experimental work at low temperatures (10, 19, and 23 K) by Endres et al. [Phys. Rev. A 95, 022706 (2017), 10.1103/PhysRevA.95.022706]. An upper limit of the rate coefficient was found to be about 10-18cm3 /s. In the present study, reaction probabilities are determined using the ABC program developed by Skouteris et al. [Comput. Phys. Commun. 133, 128 (2000), 10.1016/S0010-4655(00)00167-3]. The probabilities for ortho-H2 and para-H2 in their ground rovibrational states are obtained numerically at collision energies above 50 meV with the total angular momentum J =0 -15 and extrapolated below 50 meV using a WKB approach. Thermally averaged rate coefficients for ortho- and para-H2 are obtained; the largest one, for ortho-H2, is about 3.1 ×10-20cm3 /s, which agrees with the experimental results.

Resolved shear stress intensity coefficient and fatigue crack growth in large crystals

NASA Technical Reports Server (NTRS)

Chen, Q.; Liu, H. W.

1988-01-01

Fatigue crack growth tests were carried out on large-grain Al 7029 aluminum alloy and the finite element method was used to calculate the stress field near the tip of a zigzag crack. The resolved shear stresses on all 12 slip systems were computed, and the resolved shear stress intensity coefficient (RSSIC) was defined. The RSSIC was used to analyze the irregular crack path and was correlated with the rate of single-slip-plane shear crack growth. Fatigue crack growth was found to be caused primarily by shear decohesion at a crack tip. When the RSSIC on a single-slip system was much larger than all the others, the crack followed a single-slip plane. When the RSSICs on two conjugate slip systems were comparable, a crack grew in a zigzag manner on these planes and the macrocrack-plane bisected the two active slip planes. The maximum RSSIC on the most active slip system is proposed as a parameter to correlate with the shear fatigue crack growth rate in large crystals.

Experimental/Computational Approach to Accommodation Coefficients and its Application to Noble Gases on Aluminum Surface (Preprint)

DTIC Science & Technology

2009-02-03

computational approach to accommodation coefficients and its application to noble gases on aluminum surface Nathaniel Selden Uruversity of Southern Cahfornia, Los ...8217 ,. 0.’ a~ .......,..,P. • " ,,-0, "p"’U".. ,Po"D.’ 0.’P.... uro . P." FIG. 5: Experimental and computed radiometri~ force for argon (left), xenon

Evaluation of Ground Vibrations Induced by Military Noise Sources

DTIC Science & Technology

2006-08-01

1 Task 2—Determine the acoustic -to-seismic coupling coefficients C1 and C2 ...................... 1 Task 3—Computational modeling ...Determine the acoustic -to-seismic coupling coefficients C1 and C2 ....................45 Task 3—Computational modeling of acoustically induced ground...ground conditions. Task 3—Computational modeling of acoustically induced ground motion The simple model of blast sound interaction with the

Zero-block mode decision algorithm for H.264/AVC.

PubMed

Lee, Yu-Ming; Lin, Yinyi

2009-03-01

In the previous paper , we proposed a zero-block intermode decision algorithm for H.264 video coding based upon the number of zero-blocks of 4 x 4 DCT coefficients between the current macroblock and the co-located macroblock. The proposed algorithm can achieve significant improvement in computation, but the computation performance is limited for high bit-rate coding. To improve computation efficiency, in this paper, we suggest an enhanced zero-block decision algorithm, which uses an early zero-block detection method to compute the number of zero-blocks instead of direct DCT and quantization (DCT/Q) calculation and incorporates two adequate decision methods into semi-stationary and nonstationary regions of a video sequence. In addition, the zero-block decision algorithm is also applied to the intramode prediction in the P frame. The enhanced zero-block decision algorithm brings out a reduction of average 27% of total encoding time compared to the zero-block decision algorithm.

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations.

PubMed

Vermorel, Romain; Oulebsir, Fouad; Galliero, Guillaume

2017-09-14

The computation of diffusion coefficients in molecular systems ranks among the most useful applications of equilibrium molecular dynamics simulations. However, when dealing with the problem of fluid diffusion through vanishingly thin interfaces, classical techniques are not applicable. This is because the volume of space in which molecules diffuse is ill-defined. In such conditions, non-equilibrium techniques allow for the computation of transport coefficients per unit interface width, but their weak point lies in their inability to isolate the contribution of the different physical mechanisms prone to impact the flux of permeating molecules. In this work, we propose a simple and accurate method to compute the diffusional transport coefficient of a pure fluid through a planar interface from equilibrium molecular dynamics simulations, in the form of a diffusion coefficient per unit interface width. In order to demonstrate its validity and accuracy, we apply our method to the case study of a dilute gas diffusing through a smoothly repulsive single-layer porous solid. We believe this complementary technique can benefit to the interpretation of the results obtained on single-layer membranes by means of complex non-equilibrium methods.

Uncertainty Determination for Aeroheating in Uranus and Saturn Probe Entries by the Monte Carlo Method

NASA Technical Reports Server (NTRS)

Palmer, Grant; Prabhu, Dinesh; Cruden, Brett A.

2013-01-01

The 2013-2022 Decaedal survey for planetary exploration has identified probe missions to Uranus and Saturn as high priorities. This work endeavors to examine the uncertainty for determining aeroheating in such entry environments. Representative entry trajectories are constructed using the TRAJ software. Flowfields at selected points on the trajectories are then computed using the Data Parallel Line Relaxation (DPLR) Computational Fluid Dynamics Code. A Monte Carlo study is performed on the DPLR input parameters to determine the uncertainty in the predicted aeroheating, and correlation coefficients are examined to identify which input parameters show the most influence on the uncertainty. A review of the present best practices for input parameters (e.g. transport coefficient and vibrational relaxation time) is also conducted. It is found that the 2(sigma) - uncertainty for heating on Uranus entry is no more than 2.1%, assuming an equilibrium catalytic wall, with the uncertainty being determined primarily by diffusion and H(sub 2) recombination rate within the boundary layer. However, if the wall is assumed to be partially or non-catalytic, this uncertainty may increase to as large as 18%. The catalytic wall model can contribute over 3x change in heat flux and a 20% variation in film coefficient. Therefore, coupled material response/fluid dynamic models are recommended for this problem. It was also found that much of this variability is artificially suppressed when a constant Schmidt number approach is implemented. Because the boundary layer is reacting, it is necessary to employ self-consistent effective binary diffusion to obtain a correct thermal transport solution. For Saturn entries, the 2(sigma) - uncertainty for convective heating was less than 3.7%. The major uncertainty driver was dependent on shock temperature/velocity, changing from boundary layer thermal conductivity to diffusivity and then to shock layer ionization rate as velocity increases. While radiative heating for Uranus entry was negligible, the nominal solution for Saturn computed up to 20% radiative heating at the highest velocity examined. The radiative heating followed a non-normal distribution, with up to a 3x variation in magnitude. This uncertainty is driven by the H(sub 2) dissociation rate, as H(sub 2) that persists in the hot non-equilibrium zone contributes significantly to radiation.

Gas-surface interactions using accommodation coefficients for a dilute and a dense gas in a micro- or nanochannel: heat flux predictions using combined molecular dynamics and Monte Carlo techniques.

PubMed

Nedea, S V; van Steenhoven, A A; Markvoort, A J; Spijker, P; Giordano, D

2014-05-01

The influence of gas-surface interactions of a dilute gas confined between two parallel walls on the heat flux predictions is investigated using a combined Monte Carlo (MC) and molecular dynamics (MD) approach. The accommodation coefficients are computed from the temperature of incident and reflected molecules in molecular dynamics and used as effective coefficients in Maxwell-like boundary conditions in Monte Carlo simulations. Hydrophobic and hydrophilic wall interactions are studied, and the effect of the gas-surface interaction potential on the heat flux and other characteristic parameters like density and temperature is shown. The heat flux dependence on the accommodation coefficient is shown for different fluid-wall mass ratios. We find that the accommodation coefficient is increasing considerably when the mass ratio is decreased. An effective map of the heat flux depending on the accommodation coefficient is given and we show that MC heat flux predictions using Maxwell boundary conditions based on the accommodation coefficient give good results when compared to pure molecular dynamics heat predictions. The accommodation coefficients computed for a dilute gas for different gas-wall interaction parameters and mass ratios are transferred to compute the heat flux predictions for a dense gas. Comparison of the heat fluxes derived using explicit MD, MC with Maxwell-like boundary conditions based on the accommodation coefficients, and pure Maxwell boundary conditions are discussed. A map of the heat flux dependence on the accommodation coefficients for a dense gas, and the effective accommodation coefficients for different gas-wall interactions are given. In the end, this approach is applied to study the gas-surface interactions of argon and xenon molecules on a platinum surface. The derived accommodation coefficients are compared with values of experimental results.

Colometer: a real-time quality feedback system for screening colonoscopy.

PubMed

Filip, Dobromir; Gao, Xuexin; Angulo-Rodríguez, Leticia; Mintchev, Martin P; Devlin, Shane M; Rostom, Alaa; Rosen, Wayne; Andrews, Christopher N

2012-08-28

To investigate the performance of a new software-based colonoscopy quality assessment system. The software-based system employs a novel image processing algorithm which detects the levels of image clarity, withdrawal velocity, and level of the bowel preparation in a real-time fashion from live video signal. Threshold levels of image blurriness and the withdrawal velocity below which the visualization could be considered adequate have initially been determined arbitrarily by review of sample colonoscopy videos by two experienced endoscopists. Subsequently, an overall colonoscopy quality rating was computed based on the percentage of the withdrawal time with adequate visualization (scored 1-5; 1, when the percentage was 1%-20%; 2, when the percentage was 21%-40%, etc.). In order to test the proposed velocity and blurriness thresholds, screening colonoscopy withdrawal videos from a specialized ambulatory colon cancer screening center were collected, automatically processed and rated. Quality ratings on the withdrawal were compared to the insertion in the same patients. Then, 3 experienced endoscopists reviewed the collected videos in a blinded fashion and rated the overall quality of each withdrawal (scored 1-5; 1, poor; 3, average; 5, excellent) based on 3 major aspects: image quality, colon preparation, and withdrawal velocity. The automated quality ratings were compared to the averaged endoscopist quality ratings using Spearman correlation coefficient. Fourteen screening colonoscopies were assessed. Adenomatous polyps were detected in 4/14 (29%) of the collected colonoscopy video samples. As a proof of concept, the Colometer software rated colonoscope withdrawal as having better visualization than the insertion in the 10 videos which did not have any polyps (average percent time with adequate visualization: 79% ± 5% for withdrawal and 50% ± 14% for insertion, P < 0.01). Withdrawal times during which no polyps were removed ranged from 4-12 min. The median quality rating from the automated system and the reviewers was 3.45 [interquartile range (IQR), 3.1-3.68] and 3.00 (IQR, 2.33-3.67) respectively for all colonoscopy video samples. The automated rating revealed a strong correlation with the reviewer's rating (ρ coefficient= 0.65, P = 0.01). There was good correlation of the automated overall quality rating and the mean endoscopist withdrawal speed rating (Spearman r coefficient= 0.59, P = 0.03). There was no correlation of automated overall quality rating with mean endoscopists image quality rating (Spearman r coefficient= 0.41, P = 0.15). The results from a novel automated real-time colonoscopy quality feedback system strongly agreed with the endoscopists' quality assessments. Further study is required to validate this approach.

Update of aircraft profile data for the Integrated Noise Model computer program, vol. 2 : appendix A aircraft takeoff and landing profiles

DOT National Transportation Integrated Search

1992-03-01

This report provides aircraft takeoff and landing profiles, aircraft aerodynamic performance coefficients and engine performance coefficients for the aircraft data base (Database 9) in the Integrated Noise Model (INM) computer program. Flight profile...

A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

NASA Technical Reports Server (NTRS)

Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui

1990-01-01

Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

NASA Technical Reports Server (NTRS)

McBride, Bonnie J.; Zehe, Michael J.; Gordon, Sanford

2002-01-01

This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

Experimental and Computational Analysis of Unidirectional Flow Through Stirling Engine Heater Head

NASA Technical Reports Server (NTRS)

Wilson, Scott D.; Dyson, Rodger W.; Tew, Roy C.; Demko, Rikako

2006-01-01

A high efficiency Stirling Radioisotope Generator (SRG) is being developed for possible use in long-duration space science missions. NASA s advanced technology goals for next generation Stirling convertors include increasing the Carnot efficiency and percent of Carnot efficiency. To help achieve these goals, a multi-dimensional Computational Fluid Dynamics (CFD) code is being developed to numerically model unsteady fluid flow and heat transfer phenomena of the oscillating working gas inside Stirling convertors. In the absence of transient pressure drop data for the zero mean oscillating multi-dimensional flows present in the Technology Demonstration Convertors on test at NASA Glenn Research Center, unidirectional flow pressure drop test data is used to compare against 2D and 3D computational solutions. This study focuses on tracking pressure drop and mass flow rate data for unidirectional flow though a Stirling heater head using a commercial CFD code (CFD-ACE). The commercial CFD code uses a porous-media model which is dependent on permeability and the inertial coefficient present in the linear and nonlinear terms of the Darcy-Forchheimer equation. Permeability and inertial coefficient were calculated from unidirectional flow test data. CFD simulations of the unidirectional flow test were validated using the porous-media model input parameters which increased simulation accuracy by 14 percent on average.

On computing Laplace's coefficients and their derivatives.

NASA Astrophysics Data System (ADS)

Gerasimov, I. A.; Vinnikov, E. L.

The algorithm of computing Laplace's coefficients and their derivatives is proposed with application of recurrent relations. The A.G.M.-method is used for the calculation of values L0(0), L0(1). The FORTRAN-program corresponding to the algorithm is given. The precision control was provided with numerical integrating by Simpsons method. The behavior of Laplace's coefficients and their third derivatives whith varying indices K, n for fixed values of the α-parameter is presented graphically.

Contributions of Kinetic Energy and Viscous Dissipation to Airway Resistance in Pulmonary Inspiratory and Expiratory Airflows in Successive Symmetric Airway Models With Various Bifurcation Angles.

PubMed

Choi, Sanghun; Choi, Jiwoong; Lin, Ching-Long

2018-01-01

The aim of this study was to investigate and quantify contributions of kinetic energy and viscous dissipation to airway resistance during inspiration and expiration at various flow rates in airway models of different bifurcation angles. We employed symmetric airway models up to the 20th generation with the following five different bifurcation angles at a tracheal flow rate of 20 L/min: 15 deg, 25 deg, 35 deg, 45 deg, and 55 deg. Thus, a total of ten computational fluid dynamics (CFD) simulations for both inspiration and expiration were conducted. Furthermore, we performed additional four simulations with tracheal flow rate values of 10 and 40 L/min for a bifurcation angle of 35 deg to study the effect of flow rate on inspiration and expiration. Using an energy balance equation, we quantified contributions of the pressure drop associated with kinetic energy and viscous dissipation. Kinetic energy was found to be a key variable that explained the differences in airway resistance on inspiration and expiration. The total pressure drop and airway resistance were larger during expiration than inspiration, whereas wall shear stress and viscous dissipation were larger during inspiration than expiration. The dimensional analysis demonstrated that the coefficients of kinetic energy and viscous dissipation were strongly correlated with generation number. In addition, the viscous dissipation coefficient was significantly correlated with bifurcation angle and tracheal flow rate. We performed multiple linear regressions to determine the coefficients of kinetic energy and viscous dissipation, which could be utilized to better estimate the pressure drop in broader ranges of successive bifurcation structures.

Numerical Simulation of Desulfurization Behavior in Gas-Stirred Systems Based on Computation Fluid Dynamics-Simultaneous Reaction Model (CFD-SRM) Coupled Model

NASA Astrophysics Data System (ADS)

Lou, Wentao; Zhu, Miaoyong

2014-10-01

A computation fluid dynamics-simultaneous reaction model (CFD-SRM) coupled model has been proposed to describe the desulfurization behavior in a gas-stirred ladle. For the desulfurization thermodynamics, different models were investigated to determine sulfide capacity and oxygen activity. For the desulfurization kinetic, the effect of bubbly plume flow, as well as oxygen absorption and oxidation reactions in slag eyes are considered. The thermodynamic and kinetic modification coefficients are proposed to fit the measured data, respectively. Finally, the effects of slag basicity and gas flow rate on the desulfurization efficiency are investigated. The results show that as the interfacial reactions (Al2O3)-(FeO)-(SiO2)-(MnO)-[S]-[O] simultaneous kinetic equilibrium is adopted to determine the oxygen activity, and the Young's model with the modification coefficient R th of 1.5 is adopted to determine slag sulfide capacity, the predicted sulfur distribution ratio LS agrees well with the measured data. With an increase of the gas blowing time, the predicted desulfurization rate gradually decreased, and when the modification parameter R k is 0.8, the predicted sulfur content changing with time in ladle agrees well with the measured data. If the oxygen absorption and oxidation reactions in slag eyes are not considered in this model, then the sulfur removal rate in the ladle would be overestimated, and this trend would become more obvious with an increase of the gas flow rate and decrease of the slag layer height. With the slag basicity increasing, the total desulfurization ratio increases; however, the total desulfurization ratio changes weakly as the slag basicity exceeds 7. With the increase of the gas flow rate, the desulfurization ratio first increases and then decreases. When the gas flow rate is 200 NL/min, the desulfurization ratio reaches a maximum value in an 80-ton gas-stirred ladle.

Empirical comparison of local structural similarity indices for collaborative-filtering-based recommender systems

NASA Astrophysics Data System (ADS)

Zhang, Qian-Ming; Shang, Ming-Sheng; Zeng, Wei; Chen, Yong; Lü, Linyuan

2010-08-01

Collaborative filtering is one of the most successful recommendation techniques, which can effectively predict the possible future likes of users based on their past preferences. The key problem of this method is how to define the similarity between users. A standard approach is using the correlation between the ratings that two users give to a set of objects, such as Cosine index and Pearson correlation coefficient. However, the costs of computing this kind of indices are relatively high, and thus it is impossible to be applied in the huge-size systems. To solve this problem, in this paper, we introduce six local-structure-based similarity indices and compare their performances with the above two benchmark indices. Experimental results on two data sets demonstrate that the structure-based similarity indices overall outperform the Pearson correlation coefficient. When the data is dense, the structure-based indices can perform competitively good as Cosine index, while with lower computational complexity. Furthermore, when the data is sparse, the structure-based indices give even better results than Cosine index.

Computation of turbulent boundary layer flows with an algebraic stress turbulence model

NASA Technical Reports Server (NTRS)

Kim, Sang-Wook; Chen, Yen-Sen

1986-01-01

An algebraic stress turbulence model is presented, characterized by the following: (1) the eddy viscosity expression is derived from the Reynolds stress turbulence model; (2) the turbulent kinetic energy dissipation rate equation is improved by including a production range time scale; and (3) the diffusion coefficients for turbulence equations are adjusted so that the kinetic energy profile extends further into the free stream region found in most experimental data. The turbulent flow equations were solved using a finite element method. Examples include: fully developed channel flow, fully developed pipe flow, flat plate boundary layer flow, plane jet exhausting into a moving stream, circular jet exhausting into a moving stream, and wall jet flow. Computational results compare favorably with experimental data for most of the examples considered. Significantly improved results were obtained for the plane jet flow, the circular jet flow, and the wall jet flow; whereas the remainder are comparable to those obtained by finite difference methods using the standard kappa-epsilon turbulence model. The latter seems to be promising with further improvement of the expression for the eddy viscosity coefficient.

TACT1, a computer program for the transient thermal analysis of a cooled turbine blade or vane equipped with a coolant insert. 1. Users manual

NASA Technical Reports Server (NTRS)

Gaugler, R. E.

1978-01-01

A computer program to calculate transient and steady state temperatures, pressures, and coolant flows in a cooled, axial flow turbine blade or vane with an impingement insert is described. Coolant side heat transfer coefficients are calculated internally in the program, with the user specifying either impingement or convection heat transfer at each internal flow station. Spent impingement air flows in a chordwise direction and is discharged through the trailing edge and through film cooling holes. The ability of the program to handle film cooling is limited by the internal flow model. Sample problems, with tables of input and output, are included in the report. Input to the program includes a description of the blade geometry, coolant supply conditions, outside thermal boundary conditions, and wheel speed. The blade wall can have two layers of different materials, such as a ceramic thermal barrier coating over a metallic substrate. Program output includes the temperature at each node, the coolant pressures and flow rates, and the inside heat-transfer coefficients.

A validation study of the Keyboard Personal Computer Style instrument (K-PeCS) for use with children.

PubMed

Green, Dido; Meroz, Anat; Margalit, Adi Edit; Ratzon, Navah Z

2012-11-01

This study examines a potential instrument for measurement of typing postures of children. This paper describes inter-rater, test-retest reliability and concurrent validity of the Keyboard Personal Computer Style instrument (K-PeCS), an observational measurement of postures and movements during keyboarding, for use with children. Two trained raters independently rated videos of 24 children (aged 7-10 years). Six children returned one week later for identifying test-retest reliability. Concurrent validity was assessed by comparing ratings obtained using the K-PECS to scores from a 3D motion analysis system. Inter-rater reliability was moderate to high for 12 out of 16 items (Kappa: 0.46 to 1.00; correlation coefficients: 0.77-0.95) and test-retest reliability varied across items (Kappa: 0.25 to 0.67; correlation coefficients: r = 0.20 to r = 0.95). Concurrent validity compared favourably across arm pathlength, wrist extension and ulnar deviation. In light of the limitations of other tools the K-PeCS offers a fairly affordable, reliable and valid instrument to address the gap for measurement of typing styles of children, despite the shortcomings of some items. However further research is required to refine the instrument for use in evaluating typing among children. Copyright © 2012 Elsevier Ltd and The Ergonomics Society. All rights reserved.

Spectral analysis and multigrid preconditioners for two-dimensional space-fractional diffusion equations

NASA Astrophysics Data System (ADS)

Moghaderi, Hamid; Dehghan, Mehdi; Donatelli, Marco; Mazza, Mariarosa

2017-12-01

Fractional diffusion equations (FDEs) are a mathematical tool used for describing some special diffusion phenomena arising in many different applications like porous media and computational finance. In this paper, we focus on a two-dimensional space-FDE problem discretized by means of a second order finite difference scheme obtained as combination of the Crank-Nicolson scheme and the so-called weighted and shifted Grünwald formula. By fully exploiting the Toeplitz-like structure of the resulting linear system, we provide a detailed spectral analysis of the coefficient matrix at each time step, both in the case of constant and variable diffusion coefficients. Such a spectral analysis has a very crucial role, since it can be used for designing fast and robust iterative solvers. In particular, we employ the obtained spectral information to define a Galerkin multigrid method based on the classical linear interpolation as grid transfer operator and damped-Jacobi as smoother, and to prove the linear convergence rate of the corresponding two-grid method. The theoretical analysis suggests that the proposed grid transfer operator is strong enough for working also with the V-cycle method and the geometric multigrid. On this basis, we introduce two computationally favourable variants of the proposed multigrid method and we use them as preconditioners for Krylov methods. Several numerical results confirm that the resulting preconditioning strategies still keep a linear convergence rate.

Combined inverse-forward artificial neural networks for fast and accurate estimation of the diffusion coefficients of cartilage based on multi-physics models.

PubMed

Arbabi, Vahid; Pouran, Behdad; Weinans, Harrie; Zadpoor, Amir A

2016-09-06

Analytical and numerical methods have been used to extract essential engineering parameters such as elastic modulus, Poisson׳s ratio, permeability and diffusion coefficient from experimental data in various types of biological tissues. The major limitation associated with analytical techniques is that they are often only applicable to problems with simplified assumptions. Numerical multi-physics methods, on the other hand, enable minimizing the simplified assumptions but require substantial computational expertise, which is not always available. In this paper, we propose a novel approach that combines inverse and forward artificial neural networks (ANNs) which enables fast and accurate estimation of the diffusion coefficient of cartilage without any need for computational modeling. In this approach, an inverse ANN is trained using our multi-zone biphasic-solute finite-bath computational model of diffusion in cartilage to estimate the diffusion coefficient of the various zones of cartilage given the concentration-time curves. Robust estimation of the diffusion coefficients, however, requires introducing certain levels of stochastic variations during the training process. Determining the required level of stochastic variation is performed by coupling the inverse ANN with a forward ANN that receives the diffusion coefficient as input and returns the concentration-time curve as output. Combined together, forward-inverse ANNs enable computationally inexperienced users to obtain accurate and fast estimation of the diffusion coefficients of cartilage zones. The diffusion coefficients estimated using the proposed approach are compared with those determined using direct scanning of the parameter space as the optimization approach. It has been shown that both approaches yield comparable results. Copyright © 2016 Elsevier Ltd. All rights reserved.

Nonlinear Analysis of Auscultation Signals in TCM Using the Combination of Wavelet Packet Transform and Sample Entropy.

PubMed

Yan, Jian-Jun; Wang, Yi-Qin; Guo, Rui; Zhou, Jin-Zhuan; Yan, Hai-Xia; Xia, Chun-Ming; Shen, Yong

2012-01-01

Auscultation signals are nonstationary in nature. Wavelet packet transform (WPT) has currently become a very useful tool in analyzing nonstationary signals. Sample entropy (SampEn) has recently been proposed to act as a measurement for quantifying regularity and complexity of time series data. WPT and SampEn were combined in this paper to analyze auscultation signals in traditional Chinese medicine (TCM). SampEns for WPT coefficients were computed to quantify the signals from qi- and yin-deficient, as well as healthy, subjects. The complexity of the signal can be evaluated with this scheme in different time-frequency resolutions. First, the voice signals were decomposed into approximated and detailed WPT coefficients. Then, SampEn values for approximated and detailed coefficients were calculated. Finally, SampEn values with significant differences in the three kinds of samples were chosen as the feature parameters for the support vector machine to identify the three types of auscultation signals. The recognition accuracy rates were higher than 90%.

Nonlinear Analysis of Auscultation Signals in TCM Using the Combination of Wavelet Packet Transform and Sample Entropy

PubMed Central

Yan, Jian-Jun; Wang, Yi-Qin; Guo, Rui; Zhou, Jin-Zhuan; Yan, Hai-Xia; Xia, Chun-Ming; Shen, Yong

2012-01-01

Auscultation signals are nonstationary in nature. Wavelet packet transform (WPT) has currently become a very useful tool in analyzing nonstationary signals. Sample entropy (SampEn) has recently been proposed to act as a measurement for quantifying regularity and complexity of time series data. WPT and SampEn were combined in this paper to analyze auscultation signals in traditional Chinese medicine (TCM). SampEns for WPT coefficients were computed to quantify the signals from qi- and yin-deficient, as well as healthy, subjects. The complexity of the signal can be evaluated with this scheme in different time-frequency resolutions. First, the voice signals were decomposed into approximated and detailed WPT coefficients. Then, SampEn values for approximated and detailed coefficients were calculated. Finally, SampEn values with significant differences in the three kinds of samples were chosen as the feature parameters for the support vector machine to identify the three types of auscultation signals. The recognition accuracy rates were higher than 90%. PMID:22690242

Diffusion Coefficients from Molecular Dynamics Simulations in Binary and Ternary Mixtures

NASA Astrophysics Data System (ADS)

Liu, Xin; Schnell, Sondre K.; Simon, Jean-Marc; Krüger, Peter; Bedeaux, Dick; Kjelstrup, Signe; Bardow, André; Vlugt, Thijs J. H.

2013-07-01

Multicomponent diffusion in liquids is ubiquitous in (bio)chemical processes. It has gained considerable and increasing interest as it is often the rate limiting step in a process. In this paper, we review methods for calculating diffusion coefficients from molecular simulation and predictive engineering models. The main achievements of our research during the past years can be summarized as follows: (1) we introduced a consistent method for computing Fick diffusion coefficients using equilibrium molecular dynamics simulations; (2) we developed a multicomponent Darken equation for the description of the concentration dependence of Maxwell-Stefan diffusivities. In the case of infinite dilution, the multicomponent Darken equation provides an expression for [InlineEquation not available: see fulltext.] which can be used to parametrize the generalized Vignes equation; and (3) a predictive model for self-diffusivities was proposed for the parametrization of the multicomponent Darken equation. This equation accurately describes the concentration dependence of self-diffusivities in weakly associating systems. With these methods, a sound framework for the prediction of mutual diffusion in liquids is achieved.

Analysis of a hydraulic a scaled asymmetric labyrinth weir with Ansys-Fluent

NASA Astrophysics Data System (ADS)

Otálora Carmona, Andrés Humberto; Santos Granados, Germán Ricardo

2017-04-01

This document presents the three dimensional computational modeling of a labyrinth weir, using the version 17.0 of the Computational Fluid Dynamics (CFD) software ANSYS - FLUENT. The computational characteristics of the model such as the geometry consideration, the mesh sensitivity, the numerical scheme, and the turbulence modeling parameters. The volume fraction of the water mixture - air, the velocity profile, the jet trajectory, the discharge coefficient and the velocity field are analyzed. With the purpose of evaluating the hydraulic behavior of the labyrinth weir of the Naveta's hydroelectric, in Apulo - Cundinamarca, was development a 1:21 scale model of the original structure, which was tested in the laboratory of the hydraulic studies in the Escuela Colombiana de Ingeniería Julio Garavito. The scale model of the structure was initially developed to determine the variability of the discharge coefficient with respect to the flow rate and their influence on the water level. It was elaborate because the original weir (labyrinth weir with not symmetrical rectangular section), did not have the capacity to work with the design flow of 31 m3/s, because over 15 m3/s, there were overflows in the adduction channel. This variation of efficiency was due to the thickening of the lateral walls by structural requirements. During the physical modeling doing by Rodríguez, H. and Matamoros H. (2015) in the test channel, it was found that, with the increase in the width of the side walls, the discharge coefficient is reduced an average by 34%, generating an increase of the water level by 0.26 m above the structure. This document aims to develop a splicing methodology between the physical models of a labyrinth weir and numerical modeling, using concepts of computational fluid dynamics and finite volume theories. For this, was carried out a detailed analysis of the variations in the different directions of the main hydraulic variables involved in the behavior, such as, the components of the velocity and the distribution of pressures, For the numerical development, we worked with ANSYS - FLUENT software modeling version 17.0. Initially, a digital model of a conventional triangular weir with a vertical angle of 102° was developed in order to find the most appropriate numerical scheme and conditions. The numerical results were compared with conventional theories, evaluating the path and discharge coefficient. Subsequently, one of the five cycles that compose the labyrinth weir was simulated, evaluating the behavior of the discharge coefficient, the water level, the streamline and the velocity field, with the purpose of understanding the hydraulic variables that are related in these geometries. According to the previous results, the numerical modeling of labyrinth weir was performed, comparing the obtained results with the data of the physical scale model, analyzing the variation of the discharge coefficient, the streamline, velocity field, pressure distribution and shear stress. Finally, based on the lessons learned from physical and numerical modeling, a methodological guide was created for any user with a computational and hydraulic fluid mechanics knowledge to develop a good practice of a computational and physical modeling.

Description of a Computer Program Written for Approach and Landing Test Post Flight Data Extraction of Proximity Separation Aerodynamic Coefficients and Aerodynamic Data Base Verification

NASA Technical Reports Server (NTRS)

Homan, D. J.

1977-01-01

A computer program written to calculate the proximity aerodynamic force and moment coefficients of the Orbiter/Shuttle Carrier Aircraft (SCA) vehicles based on flight instrumentation is described. The ground reduced aerodynamic coefficients and instrumentation errors (GRACIE) program was developed as a tool to aid in flight test verification of the Orbiter/SCA separation aerodynamic data base. The program calculates the force and moment coefficients of each vehicle in proximity to the other, using the load measurement system data, flight instrumentation data and the vehicle mass properties. The uncertainty in each coefficient is determined, based on the quoted instrumentation accuracies. A subroutine manipulates the Orbiter/747 Carrier Separation Aerodynamic Data Book to calculate a comparable set of predicted coefficients for comparison to the calculated flight test data.

Rating of Dynamic Coefficient for Simple Beam Bridge Design on High-Speed Railways

NASA Astrophysics Data System (ADS)

Diachenko, Leonid; Benin, Andrey; Smirnov, Vladimir; Diachenko, Anastasia

2018-06-01

The aim of the work is to improve the methodology for the dynamic computation of simple beam spans during the impact of high-speed trains. Mathematical simulation utilizing numerical and analytical methods of structural mechanics is used in the research. The article analyses parameters of the effect of high-speed trains on simple beam spanning bridge structures and suggests a technique of determining of the dynamic index to the live load. Reliability of the proposed methodology is confirmed by results of numerical simulation of high-speed train passage over spans with different speeds. The proposed algorithm of dynamic computation is based on a connection between maximum acceleration of the span in the resonance mode of vibrations and the main factors of stress-strain state. The methodology allows determining maximum and also minimum values of the main efforts in the construction that makes possible to perform endurance tests. It is noted that dynamic additions for the components of the stress-strain state (bending moments, transverse force and vertical deflections) are different. This condition determines the necessity for differentiated approach to evaluation of dynamic coefficients performing design verification of I and II groups of limiting state. The practical importance: the methodology of determining the dynamic coefficients allows making dynamic calculation and determining the main efforts in split beam spans without numerical simulation and direct dynamic analysis that significantly reduces the labour costs for design.

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

Gavignet, A.A.; Wick, C.J.

In current practice, pressure drops in the mud circulating system and the settling velocity of cuttings are calculated with simple rheological models and simple equations. Wellsite computers now allow more sophistication in drilling computations. In this paper, experimental results on the settling velocity of spheres in drilling fluids are reported, along with rheograms done over a wide range of shear rates. The flow curves are fitted to polynomials and general methods are developed to predict friction losses and settling velocities as functions of the polynomial coefficients. These methods were incorporated in a software package that can handle any rig configurationmore » system, including riser booster. Graphic displays show the effect of each parameter on the performance of the circulating system.« less

Methods for the computation of detailed geoids and their accuracy

NASA Technical Reports Server (NTRS)

Rapp, R. H.; Rummel, R.

1975-01-01

Two methods for the computation of geoid undulations using potential coefficients and 1 deg x 1 deg terrestrial anomaly data are examined. It was found that both methods give the same final result but that one method allows a more simplified error analysis. Specific equations were considered for the effect of the mass of the atmosphere and a cap dependent zero-order undulation term was derived. Although a correction to a gravity anomaly for the effect of the atmosphere is only about -0.87 mgal, this correction causes a fairly large undulation correction that was not considered previously. The accuracy of a geoid undulation computed by these techniques was estimated considering anomaly data errors, potential coefficient errors, and truncation (only a finite set of potential coefficients being used) errors. It was found that an optimum cap size of 20 deg should be used. The geoid and its accuracy were computed in the Geos 3 calibration area using the GEM 6 potential coefficients and 1 deg x 1 deg terrestrial anomaly data. The accuracy of the computed geoid is on the order of plus or minus 2 m with respect to an unknown set of best earth parameter constants.

Analytical determination of propeller performance degradation due to ice accretion

NASA Technical Reports Server (NTRS)

Miller, T. L.

1986-01-01

A computer code has been developed which is capable of computing propeller performance for clean, glaze, or rime iced propeller configurations, thereby providing a mechanism for determining the degree of performance degradation which results from a given icing encounter. The inviscid, incompressible flow field at each specified propeller radial location is first computed using the Theodorsen transformation method of conformal mapping. A droplet trajectory computation then calculates droplet impingement points and airfoil collection efficiency for each radial location, at which point several user-selectable empirical correlations are available for determining the aerodynamic penalities which arise due to the ice accretion. Propeller performance is finally computed using strip analysis for either the clean or iced propeller. In the iced mode, the differential thrust and torque coefficient equations are modified by the drag and lift coefficient increments due to ice to obtain the appropriate iced values. Comparison with available experimental propeller icing data shows good agreement in several cases. The code's capability to properly predict iced thrust coefficient, power coefficient, and propeller efficiency is shown to be dependent on the choice of empirical correlation employed as well as proper specification of radial icing extent.

Discharge ratings for control gates at Mississippi River lock and dam 12, Bellevue, Iowa

USGS Publications Warehouse

Heinitz, Albert J.

1986-01-01

The water level of the navigation pools on the Mississippi River are maintained by the operation of tainter and roller gates at the locks and dams. Discharge ratings for the gates on Lock and Dam 12, at Bellevue, Iowa, were developed from current-meter discharge measurements made in the forebays of the gate structures. Methodology is given to accurately compute the gate openings of the tainter gates. Discharge coefficients, in equations that express discharge as a function of tailwater head , forebay head, and height of gate opening, were determined for conditions of submerged-orifice and fee-weir flow. A comparison of the rating discharges to the hydraulic-model rating discharges is given for submerged orifice flow for the tainter and roller gates.

Laboratory Measurements for H3+ Deuteration Reactions

NASA Astrophysics Data System (ADS)

Bowen, Kyle; Hillenbrand, Pierre-Michel; Urbain, Xavier; Savin, Daniel Wolf

2018-06-01

Deuterated molecules are important chemical tracers of protostellar cores. At the ~106 cm-3 particle densities and ~20 K temperatures typical for protostellar cores, most molecules freeze onto dust grains. A notable exception is H3+ and its isotopologues. These become important carriers of positive charge in the gas, can couple to any ambient magnetic field, and can thereby alter the cloud dynamics. Knowing the total abundance of H3+ and its isotopologues is important for studying the evolution of protostellar cores. However, H3+ and D3+ have no dipole moment. They lack a pure rotational spectrum and are not observable at protostellar core temperatures. Fortunately H2D+ and D2H+ have dipole moments and a pure rotational spectrum that can be excited in protostellar cores. Observations of these two molecules, combined with astrochemical models, provide information about the total abundance of H3+ and all its isotopologues. The inferred abundances, though, rely on accurate astrochemical data for the deuteration of H3+ and its isotopologues.Here we present laboratory measurements of the rate coefficients for three important deuterating reactions, namely D + H3+/H2D+/D2H+ → H + H2D+/ D2H+/D3+. Astrochemical models currently rely on rate coefficients from classical (Langevin) or semi-classical methods for these reactions, as fully quantum-mechanical calculations are beyond current computational capabilities. Laboratory studies are the most tractable means of providing the needed data. For our studies we used our novel dual-source, merged fast-beams apparatus, which enables us to study reactions of neutral atoms and molecular ions. Co-propagating beams allow us to measure experimental rate coefficients as a function of collision energy. We extract cross section data from these results, which we then convolve with a Maxwell-Boltzmann distribution to generate thermal rate coefficients. Here we present our results for these three reactions and discuss some implications.

Computations of Eisenstein series on Fuchsian groups

NASA Astrophysics Data System (ADS)

Avelin, Helen

2008-09-01

We present numerical investigations of the value distribution and distribution of Fourier coefficients of the Eisenstein series E(z;s) on arithmetic and non-arithmetic Fuchsian groups. Our numerics indicate a Gaussian limit value distribution for a real-valued rotation of E(z;s) as operatorname{Re} sD1/2 , operatorname{Im} sto infty and also, on non-arithmetic groups, a complex Gaussian limit distribution for E(z;s) when operatorname{Re} s>1/2 near 1/2 and operatorname{Im} sto infty , at least if we allow operatorname{Re} sto 1/2 at some rate. Furthermore, on non-arithmetic groups and for fixed s with operatorname{Re} s ge 1/2 near 1/2 , our numerics indicate a Gaussian limit distribution for the appropriately normalized Fourier coefficients.

Solution of elliptic PDEs by fast Poisson solvers using a local relaxation factor

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung

1986-01-01

A large class of two- and three-dimensional, nonseparable elliptic partial differential equations (PDEs) is presently solved by means of novel one-step (D'Yakanov-Gunn) and two-step (accelerated one-step) iterative procedures, using a local, discrete Fourier analysis. In addition to being easily implemented and applicable to a variety of boundary conditions, these procedures are found to be computationally efficient on the basis of the results of numerical comparison with other established methods, which lack the present one's: (1) insensitivity to grid cell size and aspect ratio, and (2) ease of convergence rate estimation by means of the coefficient of the PDE being solved. The two-step procedure is numerically demonstrated to outperform the one-step procedure in the case of PDEs with variable coefficients.

Efficient estimation of diffusion during dendritic solidification

NASA Technical Reports Server (NTRS)

Yeum, K. S.; Poirier, D. R.; Laxmanan, V.

1989-01-01

A very efficient finite difference method has been developed to estimate the solute redistribution during solidification with diffusion in the solid. This method is validated by comparing the computed results with the results of an analytical solution derived by Kobayashi (1988) for the assumptions of a constant diffusion coefficient, a constant equilibrium partition ratio, and a parabolic rate of the advancement of the solid/liquid interface. The flexibility of the method is demonstrated by applying it to the dendritic solidification of a Pb-15 wt pct Sn alloy, for which the equilibrium partition ratio and diffusion coefficient vary substantially during solidification. The fraction eutectic at the end of solidification is also obtained by estimating the fraction solid, in greater resolution, where the concentration of solute in the interdendritic liquid reaches the eutectic composition of the alloy.

Entropy generation in magnetohydrodynamic radiative flow due to rotating disk in presence of viscous dissipation and Joule heating

NASA Astrophysics Data System (ADS)

Hayat, Tasawar; Qayyum, Sumaira; Khan, Muhammad Ijaz; Alsaedi, Ahmed

2018-01-01

Simultaneous effects of viscous dissipation and Joule heating in flow by rotating disk of variable thickness are examined. Radiative flow saturating porous space is considered. Much attention is given to entropy generation outcome. Developed nonlinear ordinary differential systems are computed for the convergent series solutions. Specifically, the results of velocity, temperature, entropy generation, Bejan number, coefficient of skin friction, and local Nusselt number are discussed. Clearly the entropy generation rate depends on velocity and temperature distributions. Moreover the entropy generation rate is a decreasing function of Hartmann number, Eckert number, and Reynolds number, while they gave opposite behavior for Bejan numbers.

Classification of EEG Signals Based on Pattern Recognition Approach.

PubMed

Amin, Hafeez Ullah; Mumtaz, Wajid; Subhani, Ahmad Rauf; Saad, Mohamad Naufal Mohamad; Malik, Aamir Saeed

2017-01-01

Feature extraction is an important step in the process of electroencephalogram (EEG) signal classification. The authors propose a "pattern recognition" approach that discriminates EEG signals recorded during different cognitive conditions. Wavelet based feature extraction such as, multi-resolution decompositions into detailed and approximate coefficients as well as relative wavelet energy were computed. Extracted relative wavelet energy features were normalized to zero mean and unit variance and then optimized using Fisher's discriminant ratio (FDR) and principal component analysis (PCA). A high density EEG dataset validated the proposed method (128-channels) by identifying two classifications: (1) EEG signals recorded during complex cognitive tasks using Raven's Advance Progressive Metric (RAPM) test; (2) EEG signals recorded during a baseline task (eyes open). Classifiers such as, K-nearest neighbors (KNN), Support Vector Machine (SVM), Multi-layer Perceptron (MLP), and Naïve Bayes (NB) were then employed. Outcomes yielded 99.11% accuracy via SVM classifier for coefficient approximations (A5) of low frequencies ranging from 0 to 3.90 Hz. Accuracy rates for detailed coefficients were 98.57 and 98.39% for SVM and KNN, respectively; and for detailed coefficients (D5) deriving from the sub-band range (3.90-7.81 Hz). Accuracy rates for MLP and NB classifiers were comparable at 97.11-89.63% and 91.60-81.07% for A5 and D5 coefficients, respectively. In addition, the proposed approach was also applied on public dataset for classification of two cognitive tasks and achieved comparable classification results, i.e., 93.33% accuracy with KNN. The proposed scheme yielded significantly higher classification performances using machine learning classifiers compared to extant quantitative feature extraction. These results suggest the proposed feature extraction method reliably classifies EEG signals recorded during cognitive tasks with a higher degree of accuracy.

Classification of EEG Signals Based on Pattern Recognition Approach

PubMed Central

Amin, Hafeez Ullah; Mumtaz, Wajid; Subhani, Ahmad Rauf; Saad, Mohamad Naufal Mohamad; Malik, Aamir Saeed

2017-01-01

Feature extraction is an important step in the process of electroencephalogram (EEG) signal classification. The authors propose a “pattern recognition” approach that discriminates EEG signals recorded during different cognitive conditions. Wavelet based feature extraction such as, multi-resolution decompositions into detailed and approximate coefficients as well as relative wavelet energy were computed. Extracted relative wavelet energy features were normalized to zero mean and unit variance and then optimized using Fisher's discriminant ratio (FDR) and principal component analysis (PCA). A high density EEG dataset validated the proposed method (128-channels) by identifying two classifications: (1) EEG signals recorded during complex cognitive tasks using Raven's Advance Progressive Metric (RAPM) test; (2) EEG signals recorded during a baseline task (eyes open). Classifiers such as, K-nearest neighbors (KNN), Support Vector Machine (SVM), Multi-layer Perceptron (MLP), and Naïve Bayes (NB) were then employed. Outcomes yielded 99.11% accuracy via SVM classifier for coefficient approximations (A5) of low frequencies ranging from 0 to 3.90 Hz. Accuracy rates for detailed coefficients were 98.57 and 98.39% for SVM and KNN, respectively; and for detailed coefficients (D5) deriving from the sub-band range (3.90–7.81 Hz). Accuracy rates for MLP and NB classifiers were comparable at 97.11–89.63% and 91.60–81.07% for A5 and D5 coefficients, respectively. In addition, the proposed approach was also applied on public dataset for classification of two cognitive tasks and achieved comparable classification results, i.e., 93.33% accuracy with KNN. The proposed scheme yielded significantly higher classification performances using machine learning classifiers compared to extant quantitative feature extraction. These results suggest the proposed feature extraction method reliably classifies EEG signals recorded during cognitive tasks with a higher degree of accuracy. PMID:29209190

A Computational Study of a New Dual Throat Fluidic Thrust Vectoring Nozzle Concept

NASA Technical Reports Server (NTRS)

Deere, Karen A.; Berrier, Bobby L.; Flamm, Jeffrey D.; Johnson, Stuart K.

2005-01-01

A computational investigation of a two-dimensional nozzle was completed to assess the use of fluidic injection to manipulate flow separation and cause thrust vectoring of the primary jet thrust. The nozzle was designed with a recessed cavity to enhance the throat shifting method of fluidic thrust vectoring. Several design cycles with the structured-grid, computational fluid dynamics code PAB3D and with experiments in the NASA Langley Research Center Jet Exit Test Facility have been completed to guide the nozzle design and analyze performance. This paper presents computational results on potential design improvements for best experimental configuration tested to date. Nozzle design variables included cavity divergence angle, cavity convergence angle and upstream throat height. Pulsed fluidic injection was also investigated for its ability to decrease mass flow requirements. Internal nozzle performance (wind-off conditions) and thrust vector angles were computed for several configurations over a range of nozzle pressure ratios from 2 to 7, with the fluidic injection flow rate equal to 3 percent of the primary flow rate. Computational results indicate that increasing cavity divergence angle beyond 10 is detrimental to thrust vectoring efficiency, while increasing cavity convergence angle from 20 to 30 improves thrust vectoring efficiency at nozzle pressure ratios greater than 2, albeit at the expense of discharge coefficient. Pulsed injection was no more efficient than steady injection for the Dual Throat Nozzle concept.

MIDAS, prototype Multivariate Interactive Digital Analysis System, phase 1. Volume 1: System description

NASA Technical Reports Server (NTRS)

Kriegler, F. J.

1974-01-01

The MIDAS System is described as a third-generation fast multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from present and projected sensors. A principal objective of the MIDAS program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turnaround time and significant gains in throughput. The hardware and software are described. The system contains a mini-computer to control the various high-speed processing elements in the data path, and a classifier which implements an all-digital prototype multivariate-Gaussian maximum likelihood decision algorithm operating at 200,000 pixels/sec. Sufficient hardware was developed to perform signature extraction from computer-compatible tapes, compute classifier coefficients, control the classifier operation, and diagnose operation.

Study of the formation of interstellar CF+ from the HF + C + →CF+ + H reaction

NASA Astrophysics Data System (ADS)

Denis-Alpizar, Otoniel; Guzmán, Viviana V.; Inostroza, Natalia

2018-06-01

The detection of the carbon monofluoride cation CF+ was considered as a support of the theories of the fluorine chemistry in the interstellar medium (ISM). This molecule is formed by the reaction of HF with C+. The rates of this reaction have been estimated previously by two different groups. However, these two estimations led to different results. The main goal of the present work is to study the HF + C+ reaction and determine new reactive rate coefficients. A large set of ab initio energies at the MRCI-F12/cc-pVQZ-F12 level was computed. The first reactive potential energy surface (PES) for the HF + C+ → CF+ + H reaction was developed using a reproducing kernel Hilbert space (RKHS) based method. The dynamics of the reaction was followed from quasiclassical trajectories (QCT). The results of such calculations showed that CF+ is produced in excited vibrational states. The rate coefficients for the HF + C+ → CF+ + H reaction from 50 K up to 2000 K are reported. The impact of these new data in the astrophysical models for the determination of the interstellar conditions is also explored.

Photodissociation in the atmosphere of Mars - Impact of high resolution, temperature-dependent CO2 cross-section measurements

NASA Technical Reports Server (NTRS)

Anbar, A. D.; Allen, M.; Nair, H. A.

1993-01-01

We have investigated the impact of high resolution, temperature-dependent CO2 cross-section measurements, reported by Lewis and Carver (1983), on calculations of photodissociation rate coefficients in the Martian atmosphere. We find that the adoption of 50 A intervals for the purpose of computational efficiency results in errors in the calculated values for photodissociation of CO2, H2O, and O2 which are generally not above 10 percent, but as large as 20 percent in some instances. These are acceptably small errors, especially considering the uncertainties introduced by the large temperature dependence of the CO2 cross section. The inclusion of temperature-dependent CO2 cross sections is shown to lead to a decrease in the diurnally averaged rate of CO2 photodissociation as large as 33 percent at some altitudes, and increases of as much as 950 percent and 80 percent in the photodissociation rate coefficients of H2O and O2, respectively. The actual magnitude of the changes depends on the assumptions used to model the CO2 absorption spectrum at temperatures lower than the available measurements, and at wavelengths longward of 1970 A.

Wireless Interconnects for Intra-chip & Inter-chip Transmission

NASA Astrophysics Data System (ADS)

Narde, Rounak Singh

With the emergence of Internet of Things and information revolution, the demand of high performance computing systems is increasing. The copper interconnects inside the computing chips have evolved into a sophisticated network of interconnects known as Network on Chip (NoC) comprising of routers, switches, repeaters, just like computer networks. When network on chip is implemented on a large scale like in Multicore Multichip (MCMC) systems for High Performance Computing (HPC) systems, length of interconnects increases and so are the problems like power dissipation, interconnect delays, clock synchronization and electrical noise. In this thesis, wireless interconnects are chosen as the substitute for wired copper interconnects. Wireless interconnects offer easy integration with CMOS fabrication and chip packaging. Using wireless interconnects working at unlicensed mm-wave band (57-64GHz), high data rate of Gbps can be achieved. This thesis presents study of transmission between zigzag antennas as wireless interconnects for Multichip multicores (MCMC) systems and 3D IC. For MCMC systems, a four-chips 16-cores model is analyzed with only four wireless interconnects in three configurations with different antenna orientations and locations. Return loss and transmission coefficients are simulated in ANSYS HFSS. Moreover, wireless interconnects are designed, fabricated and tested on a 6'' silicon wafer with resistivity of 55O-cm using a basic standard CMOS process. Wireless interconnect are designed to work at 30GHz using ANSYS HFSS. The fabricated antennas are resonating around 20GHz with a return loss of less than -10dB. The transmission coefficients between antenna pair within a 20mm x 20mm silicon die is found to be varying between -45dB to -55dB. Furthermore, wireless interconnect approach is extended for 3D IC. Wireless interconnects are implemented as zigzag antenna. This thesis extends the work of analyzing the wireless interconnects in 3D IC with different configurations of antenna orientations and coolants. The return loss and transmission coefficients are simulated using ANSYS HFSS.

Virial coefficients and demixing in the Asakura-Oosawa model.

PubMed

López de Haro, Mariano; Tejero, Carlos F; Santos, Andrés; Yuste, Santos B; Fiumara, Giacomo; Saija, Franz

2015-01-07

The problem of demixing in the Asakura-Oosawa colloid-polymer model is considered. The critical constants are computed using truncated virial expansions up to fifth order. While the exact analytical results for the second and third virial coefficients are known for any size ratio, analytical results for the fourth virial coefficient are provided here, and fifth virial coefficients are obtained numerically for particular size ratios using standard Monte Carlo techniques. We have computed the critical constants by successively considering the truncated virial series up to the second, third, fourth, and fifth virial coefficients. The results for the critical colloid and (reservoir) polymer packing fractions are compared with those that follow from available Monte Carlo simulations in the grand canonical ensemble. Limitations and perspectives of this approach are pointed out.

Conference Proceedings of Applied Computational Electromagnetics (2nd) Held at Monterey, California on 18-20 March 1986

DTIC Science & Technology

1986-03-01

only accurate to 10 percent when it began to diverge . This illustrates one of the caveats for using the BMI technique : convergence is not guaranteed...for a surface equates the divergence of surface current density at a point to the time rate of reduction of surface charge density. If a large scale...field at the point of reflection resolved into the components which permit the use of the reflection dyad, R. A(s) is the divergence coefficient which

Scaling behavior of immersed granular flows

NASA Astrophysics Data System (ADS)

Amarsid, L.; Delenne, J.-Y.; Mutabaruka, P.; Monerie, Y.; Perales, F.; Radjai, F.

2017-06-01

The shear behavior of granular materials immersed in a viscous fluid depends on fluid properties (viscosity, density), particle properties (size, density) and boundary conditions (shear rate, confining pressure). Using computational fluid dynamics simulations coupled with molecular dynamics for granular flow, and exploring a broad range of the values of parameters, we show that the parameter space can be reduced to a single parameter that controls the packing fraction and effective friction coefficient. This control parameter is a modified inertial number that incorporates viscous effects.

Joint Aerospace Weapon System Support, Sensors And Simulation Symposium (5th Annual). Held In San Diego, California on 13-18 June 1999

DTIC Science & Technology

1999-06-18

and 1.54 microns and to compute the spectral extinction coefficient. 3. Near IR (1.54 um) Laser rangefinders measure the time-of-flight of a short...quantitative understanding n n Research ( long term) n Encourage research in adaptive systems : evolutionary programming, genetic algorithms, neural nets... measures , such as false alarm rate , are not measurable in field applications. Other measures such as Incremental Fault Resolution, Operational Isolation

Angiographic assessment of initial balloon angioplasty results.

PubMed

Gardiner, Geoffrey A; Sullivan, Kevin L; Halpern, Ethan J; Parker, Laurence; Beck, Margaret; Bonn, Joseph; Levin, David C

2004-10-01

To determine the influence of three factors involved in the angiographic assessment of balloon angioplasty-interobserver variability, operator bias, and the definition used to determine success-on the primary (technical) results of angioplasty in the peripheral arteries. Percent stenosis in 107 lesions in lower-extremity arteries was graded by three independent, experienced vascular radiologists ("observers") before and after balloon angioplasty and their estimates were compared with the initial interpretations reported by the physician performing the procedure ("operator") and an automated quantitative computer analysis. Observer variability was measured with use of intraclass correlation coefficients and SD. Differences among the operator, observers, and the computer were analyzed with use of the Wilcoxon signed-rank test and analysis of variance. For each evaluator, the results in this series of lesions were interpreted with three different definitions of success. Estimation of residual stenosis varied by an average range of 22.76% with an average SD of 8.99. The intraclass correlation coefficients averaged 0.59 for residual stenosis after angioplasty for the three observers but decreased to 0.36 when the operator was included as the fourth evaluator. There was good to very good agreement among the three independent observers and the computer, but poor correlation with the operator (P

Aeroelasticity in Turbomachines. Comparison of Theoretical and Experimental Cascade Results.

DTIC Science & Technology

1986-01-01

Y~x)csn1#(x)) It should be noted here that, in computing the blade surface pressure distribution, only components, and not amplitudes or phase angles...oscillation, done on the system is obtained by computing -i ChV+Cc+rhU+c_,Vh (12) Expressed in this way, the aerodynamic work coefficients c., cVh, cva...predictions), so the aerodynamic damping coefficient can easily be computed and plotted. This information is useful to the turbomachine designer for

An original method for characterizing internal waves

NASA Astrophysics Data System (ADS)

Casagrande, Gaëlle; Varnas, Alex Warn; Folégot, Thomas; Stéphan, Yann

This study consisted in the characterization of internal waves in the south of the Strait of Messina (Italy). The observational data consisted in thermistor string profiles from the Coastal Ocean Acoustic Changes at High frequencies (COACH06) sea trial. An empirical orthogonal function analysis is applied to the data. The first two spatial empirical modes represent over 99% of the variability, and their corresponding time-dependent expansion coefficients take higher absolute values during internal wave events. In order to check how the expansion coefficients vary during an internal wave event, their time derivative, called here changing rates, are computed. It shows that each wave of an internal wave train is characterized by a double oscillation of the changing rates. At the front of the wave, both changing rates increase in absolute value with opposite sign, and then decrease to become null at the maximum amplitude of the wave. At the rear of the wave, the changing rates describe another period, again with opposite sign. This double oscillation can be used as a detector of internal waves, but it can also give information on the width of the wave, by measuring the length of the oscillation, as this information may sometimes be hard to read straight out of the data. When plotting the changing rates one versus another, the resulting scatter diagram puts on a butterfly shape that illustrates well this behaviour.

Direct Determination of the Rate Coefficient for the Reaction of OH Radicals with Monoethanol Amine (MEA) from 296 to 510 K.

PubMed

Onel, L; Blitz, M A; Seakins, P W

2012-04-05

Monoethanol amine (H2NCH2CH2OH, MEA) has been proposed for large-scale use in carbon capture and storage. We present the first absolute, temperature-dependent determination of the rate coefficient for the reaction of OH with MEA using laser flash photolysis for OH generation, monitoring OH removal by laser-induced fluorescence. The room-temperature rate coefficient is determined to be (7.61 ± 0.76) × 10(-11) cm(3) molecule(-1) s(-1), and the rate coefficient decreases by about 40% by 510 K. The temperature dependence of the rate coefficient is given by k1= (7.73 ± 0.24) × 10(-11)(T/295)(-(0.79±0.11)) cm(3) molecule(-1) s(-1). The high rate coefficient shows that gas-phase processing in the atmosphere will be competitive with uptake onto aerosols.

Dose rate calculations around 192Ir brachytherapy sources using a Sievert integration model

NASA Astrophysics Data System (ADS)

Karaiskos, P.; Angelopoulos, A.; Baras, P.; Rozaki-Mavrouli, H.; Sandilos, P.; Vlachos, L.; Sakelliou, L.

2000-02-01

The classical Sievert integral method is a valuable tool for dose rate calculations around brachytherapy sources, combining simplicity with reasonable computational times. However, its accuracy in predicting dose rate anisotropy around 192 Ir brachytherapy sources has been repeatedly put into question. In this work, we used a primary and scatter separation technique to improve an existing modification of the Sievert integral (Williamson's isotropic scatter model) that determines dose rate anisotropy around commercially available 192 Ir brachytherapy sources. The proposed Sievert formalism provides increased accuracy while maintaining the simplicity and computational time efficiency of the Sievert integral method. To describe transmission within the materials encountered, the formalism makes use of narrow beam attenuation coefficients which can be directly and easily calculated from the initially emitted 192 Ir spectrum. The other numerical parameters required for its implementation, once calculated with the aid of our home-made Monte Carlo simulation code, can be used for any 192 Ir source design. Calculations of dose rate and anisotropy functions with the proposed Sievert expression, around commonly used 192 Ir high dose rate sources and other 192 Ir elongated source designs, are in good agreement with corresponding accurate Monte Carlo results which have been reported by our group and other authors.

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.

The NASA Langley laminar-flow-control experiment on a swept, supercritical airfoil: Suction coefficient analysis

NASA Technical Reports Server (NTRS)

Brooks, Cuyler W., Jr.; Harris, Charles D.; Harvey, William D.

1991-01-01

A swept supercritical wing incorporating laminar flow control at transonic flow conditions was designed and tested. The definition of an experimental suction coefficient and a derivation of the compressible and incompressible formulas for the computation of the coefficient from measurable quantities is presented. The suction flow coefficient in the highest velocity nozzles is shown to be overpredicted by as much as 12 percent through the use of an incompressible formula. However, the overprediction on the computed value of suction drag when some of the suction nozzles were operating in the compressible flow regime is evaluated and found to be at most 6 percent at design conditions.

SPECIES - EVALUATING THERMODYNAMIC PROPERTIES, TRANSPORT PROPERTIES & EQUILIBRIUM CONSTANTS OF AN 11-SPECIES AIR MODEL

NASA Technical Reports Server (NTRS)

Thompson, R. A.

1994-01-01

Accurate numerical prediction of high-temperature, chemically reacting flowfields requires a knowledge of the physical properties and reaction kinetics for the species involved in the reacting gas mixture. Assuming an 11-species air model at temperatures below 30,000 degrees Kelvin, SPECIES (Computer Codes for the Evaluation of Thermodynamic Properties, Transport Properties, and Equilibrium Constants of an 11-Species Air Model) computes values for the species thermodynamic and transport properties, diffusion coefficients and collision cross sections for any combination of the eleven species, and reaction rates for the twenty reactions normally occurring. The species represented in the model are diatomic nitrogen, diatomic oxygen, atomic nitrogen, atomic oxygen, nitric oxide, ionized nitric oxide, the free electron, ionized atomic nitrogen, ionized atomic oxygen, ionized diatomic nitrogen, and ionized diatomic oxygen. Sixteen subroutines compute the following properties for both a single species, interaction pair, or reaction, and an array of all species, pairs, or reactions: species specific heat and static enthalpy, species viscosity, species frozen thermal conductivity, diffusion coefficient, collision cross section (OMEGA 1,1), collision cross section (OMEGA 2,2), collision cross section ratio, and equilibrium constant. The program uses least squares polynomial curve-fits of the most accurate data believed available to provide the requested values more quickly than is possible with table look-up methods. The subroutines for computing transport coefficients and collision cross sections use additional code to correct for any electron pressure when working with ionic species. SPECIES was developed on a SUN 3/280 computer running the SunOS 3.5 operating system. It is written in standard FORTRAN 77 for use on any machine, and requires roughly 92K memory. The standard distribution medium for SPECIES is a 5.25 inch 360K MS-DOS format diskette. The contents of the diskettes are compressed using the PKWARE archiving tools. The utility to unarchive the files, PKUNZIP.EXE, is included. This program was last updated in 1991. SUN and SunOS are registered trademarks of Sun Microsystems, Inc.

Evaluation of dispersivity coefficients by means of a laboratory image analysis.

PubMed

Citarella, Donato; Cupola, Fausto; Tanda, Maria Giovanna; Zanini, Andrea

2015-01-01

This paper describes the application of an innovative procedure that allows the estimation of longitudinal and transverse dispersivities in an experimental plume devised in a laboratory sandbox. The phenomenon of transport in porous media is studied using sodium fluorescein as tracer. The fluorescent excitation was achieved by using blue light and the concentration data were obtained through the processing of side wall images collected with a high resolution color digital camera. After a calibration process, the relationship between the luminosity of the emitted fluorescence and the fluorescein concentration was determined at each point of the sandbox. The relationships were used to describe the evolution of the transport process quantitatively throughout the entire domain. Some check tests were performed in order to verify the reliability of the experimental device. Numerical flow and transport models of the sandbox were developed and calibrated comparing computed and observed flow rates and breakthrough curves. The estimation of the dispersivity coefficients was carried out by analyzing the concentration field deduced from the images collected during the experiments; the dispersivity coefficients were evaluated in the domain zones where the tracer affected the porous medium under the hypothesis that the transport phenomenon is described by advection-dispersion equation (ADE) and by computing the differential components of the concentration by means of a numerical leap-frog scheme. The values determined agree with the ones referred in literature for similar media and with the coefficients obtained by calibrating the numerical model. Very interesting considerations have been made from the analysis of the performance of the methodology at different locations in the flow domain and phases of the plume evolution. Copyright © 2014 Elsevier B.V. All rights reserved.

Sherwood correlation for dissolution of pooled NAPL in porous media

NASA Astrophysics Data System (ADS)

Aydin Sarikurt, Derya; Gokdemir, Cagri; Copty, Nadim K.

2017-11-01

The rate of interphase mass transfer from non-aqueous phase liquids (NAPLs) entrapped in the subsurface into the surrounding mobile aqueous phase is commonly expressed in terms of Sherwood (Sh) correlations that are expressed as a function of flow and porous media properties. Because of the lack of precise methods for the estimation of the interfacial area separating the NAPL and aqueous phases, most studies have opted to use modified Sherwood expressions that lump the interfacial area into the interphase mass transfer coefficient. To date, there are only two studies in the literature that have developed non-lumped Sherwood correlations; however, these correlations have undergone limited validation. In this paper controlled dissolution experiments from pooled NAPL were conducted. The immobile NAPL mass is placed at the bottom of a flow cell filled with porous media with water flowing horizontally on top. Effluent aqueous phase concentrations were measured for a wide range of aqueous phase velocities and for two different porous media. To interpret the experimental results, a two-dimensional pore network model of the NAPL dissolution kinetics and aqueous phase transport was developed. The observed effluent concentrations were then used to compute best-fit mass transfer coefficients. Comparison of the effluent concentrations computed with the two-dimensional pore network model to those estimated with one-dimensional analytical solutions indicates that the analytical model which ignores the transport in the lateral direction can lead to under-estimation of the mass transfer coefficient. Based on system parameters and the estimated mass transfer coefficients, non-lumped Sherwood correlations were developed and compared to previously published data. The developed correlations, which are a significant improvement over currently available correlations that are associated with large uncertainties, can be incorporated into future modeling studies requiring non-lumped Sh expressions.

Interactive, computer-assisted tracking of speckle trajectories in fluorescence microscopy: application to actin polymerization and membrane fusion.

PubMed

Smith, Matthew B; Karatekin, Erdem; Gohlke, Andrea; Mizuno, Hiroaki; Watanabe, Naoki; Vavylonis, Dimitrios

2011-10-05

Analysis of particle trajectories in images obtained by fluorescence microscopy reveals biophysical properties such as diffusion coefficient or rates of association and dissociation. Particle tracking and lifetime measurement is often limited by noise, large mobilities, image inhomogeneities, and path crossings. We present Speckle TrackerJ, a tool that addresses some of these challenges using computer-assisted techniques for finding positions and tracking particles in different situations. A dynamic user interface assists in the creation, editing, and refining of particle tracks. The following are results from application of this program: 1), Tracking single molecule diffusion in simulated images. The shape of the diffusing marker on the image changes from speckle to cloud, depending on the relationship of the diffusion coefficient to the camera exposure time. We use these images to illustrate the range of diffusion coefficients that can be measured. 2), We used the program to measure the diffusion coefficient of capping proteins in the lamellipodium. We found values ∼0.5 μm(2)/s, suggesting capping protein association with protein complexes or the membrane. 3), We demonstrate efficient measuring of appearance and disappearance of EGFP-actin speckles within the lamellipodium of motile cells that indicate actin monomer incorporation into the actin filament network. 4), We marked appearance and disappearance events of fluorescently labeled vesicles to supported lipid bilayers and tracked single lipids from the fused vesicle on the bilayer. This is the first time, to our knowledge, that vesicle fusion has been detected with single molecule sensitivity and the program allowed us to perform a quantitative analysis. 5), By discriminating between undocking and fusion events, dwell times for vesicle fusion after vesicle docking to membranes can be measured. Copyright © 2011 Biophysical Society. Published by Elsevier Inc. All rights reserved.

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

Assessment of CFD Estimation of Aerodynamic Characteristics of Basic Reusable Rocket Configurations

NASA Astrophysics Data System (ADS)

Fujimoto, Keiichiro; Fujii, Kozo

Flow-fields around the basic SSTO-rocket configurations are numerically simulated by the Reynolds-averaged Navier-Stokes (RANS) computations. Simulations of the Apollo-like configuration is first carried out, where the results are compared with NASA experiments and the prediction ability of the RANS simulation is discussed. The angle of attack of the freestream ranges from 0° to 180° and the freestream Mach number ranges from 0.7 to 2.0. Computed aerodynamic coefficients for the Apollo-like configuration agree well with the experiments under a wide range of flow conditions. The flow simulations around the slender Apollo-type configuration are carried out next and the results are compared with the experiments. Computed aerodynamic coefficients also agree well with the experiments. Flow-fields are dominated by the three-dimensional massively separated flow, which should be captured for accurate aerodynamic prediction. Grid refinement effects on the computed aerodynamic coefficients are investigated comprehensively.

Facilitation as Attenuating of Environmental Stress among Structured Microbial Populations.

PubMed

Martins, Suzana Cláudia Silveira; Santaella, Sandra Tédde; Martins, Claudia Miranda; Martins, Rogério Parentoni

2016-01-01

There is currently an intense debate in microbial societies on whether evolution in complex communities is driven by competition or cooperation. Since Darwin, competition for scarce food resources has been considered the main ecological interaction shaping population dynamics and community structure both in vivo and in vitro. However, facilitation may be widespread across several animal and plant species. This could also be true in microbial strains growing under environmental stress. Pure and mixed strains of Serratia marcescens and Candida rugosa were grown in mineral culture media containing phenol. Growth rates were estimated as the angular coefficients computed from linearized growth curves. Fitness index was estimated as the quotient between growth rates computed for lineages grown in isolation and in mixed cultures. The growth rates were significantly higher in associated cultures than in pure cultures and fitness index was greater than 1 for both microbial species showing that the interaction between Serratia marcescens and Candida rugosa yielded more efficient phenol utilization by both lineages. This result corroborates the hypothesis that facilitation between microbial strains can increase their fitness and performance in environmental bioremediation.

Facilitation as Attenuating of Environmental Stress among Structured Microbial Populations

PubMed Central

Santaella, Sandra Tédde; Martins, Claudia Miranda; Martins, Rogério Parentoni

2016-01-01

There is currently an intense debate in microbial societies on whether evolution in complex communities is driven by competition or cooperation. Since Darwin, competition for scarce food resources has been considered the main ecological interaction shaping population dynamics and community structure both in vivo and in vitro. However, facilitation may be widespread across several animal and plant species. This could also be true in microbial strains growing under environmental stress. Pure and mixed strains of Serratia marcescens and Candida rugosa were grown in mineral culture media containing phenol. Growth rates were estimated as the angular coefficients computed from linearized growth curves. Fitness index was estimated as the quotient between growth rates computed for lineages grown in isolation and in mixed cultures. The growth rates were significantly higher in associated cultures than in pure cultures and fitness index was greater than 1 for both microbial species showing that the interaction between Serratia marcescens and Candida rugosa yielded more efficient phenol utilization by both lineages. This result corroborates the hypothesis that facilitation between microbial strains can increase their fitness and performance in environmental bioremediation. PMID:26904719

A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

USGS Publications Warehouse

Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

1988-01-01

The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

Neutral solute transport across osteochondral interface: A finite element approach.

PubMed

Arbabi, Vahid; Pouran, Behdad; Weinans, Harrie; Zadpoor, Amir A

2016-12-08

Investigation of the solute transfer across articular cartilage and subchondral bone plate could nurture the understanding of the mechanisms of osteoarthritis (OA) progression. In the current study, we approached the transport of neutral solutes in human (slight OA) and equine (healthy) samples using both computed tomography and biphasic-solute finite element modeling. We developed a multi-zone biphasic-solute finite element model (FEM) accounting for the inhomogeneity of articular cartilage (superficial, middle and deep zones) and subchondral bone plate. Fitting the FEM model to the concentration-time curves of the cartilage and the equilibrium concentration of the subchondral plate/calcified cartilage enabled determination of the diffusion coefficients in the superficial, middle and deep zones of cartilage and subchondral plate. We found slightly higher diffusion coefficients for all zones in the human samples as compared to the equine samples. Generally the diffusion coefficient in the superficial zone of human samples was about 3-fold higher than the middle zone, the diffusion coefficient of the middle zone was 1.5-fold higher than that of the deep zone, and the diffusion coefficient of the deep zone was 1.5-fold higher than that of the subchondral plate/calcified cartilage. Those ratios for equine samples were 9, 2 and 1.5, respectively. Regardless of the species considered, there is a gradual decrease of the diffusion coefficient as one approaches the subchondral plate, whereas the rate of decrease is dependent on the type of species. Copyright © 2016 Elsevier Ltd. All rights reserved.

Symbolic computation of recurrence equations for the Chebyshev series solution of linear ODE's. [ordinary differential equations

NASA Technical Reports Server (NTRS)

Geddes, K. O.

1977-01-01

If a linear ordinary differential equation with polynomial coefficients is converted into integrated form then the formal substitution of a Chebyshev series leads to recurrence equations defining the Chebyshev coefficients of the solution function. An explicit formula is presented for the polynomial coefficients of the integrated form in terms of the polynomial coefficients of the differential form. The symmetries arising from multiplication and integration of Chebyshev polynomials are exploited in deriving a general recurrence equation from which can be derived all of the linear equations defining the Chebyshev coefficients. Procedures for deriving the general recurrence equation are specified in a precise algorithmic notation suitable for translation into any of the languages for symbolic computation. The method is algebraic and it can therefore be applied to differential equations containing indeterminates.

Regimes of heating and dynamical response in driven many-body localized systems

NASA Astrophysics Data System (ADS)

Gopalakrishnan, Sarang; Knap, Michael; Demler, Eugene

2016-09-01

We explore the response of many-body localized (MBL) systems to periodic driving of arbitrary amplitude, focusing on the rate at which they exchange energy with the drive. To this end, we introduce an infinite-temperature generalization of the effective "heating rate" in terms of the spread of a random walk in energy space. We compute this heating rate numerically and estimate it analytically in various regimes. When the drive amplitude is much smaller than the frequency, this effective heating rate is given by linear response theory with a coefficient that is proportional to the optical conductivity; in the opposite limit, the response is nonlinear and the heating rate is a nontrivial power law of time. We discuss the mechanisms underlying this crossover in the MBL phase. We comment on implications for the subdiffusive thermal phase near the MBL transition, and for response in imperfectly isolated MBL systems.

Response of selected binomial coefficients to varying degrees of matrix sparseness and to matrices with known data interrelationships

USGS Publications Warehouse

Archer, A.W.; Maples, C.G.

1989-01-01

Numerous departures from ideal relationships are revealed by Monte Carlo simulations of widely accepted binomial coefficients. For example, simulations incorporating varying levels of matrix sparseness (presence of zeros indicating lack of data) and computation of expected values reveal that not only are all common coefficients influenced by zero data, but also that some coefficients do not discriminate between sparse or dense matrices (few zero data). Such coefficients computationally merge mutually shared and mutually absent information and do not exploit all the information incorporated within the standard 2 ?? 2 contingency table; therefore, the commonly used formulae for such coefficients are more complicated than the actual range of values produced. Other coefficients do differentiate between mutual presences and absences; however, a number of these coefficients do not demonstrate a linear relationship to matrix sparseness. Finally, simulations using nonrandom matrices with known degrees of row-by-row similarities signify that several coefficients either do not display a reasonable range of values or are nonlinear with respect to known relationships within the data. Analyses with nonrandom matrices yield clues as to the utility of certain coefficients for specific applications. For example, coefficients such as Jaccard, Dice, and Baroni-Urbani and Buser are useful if correction of sparseness is desired, whereas the Russell-Rao coefficient is useful when sparseness correction is not desired. ?? 1989 International Association for Mathematical Geology.

Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange.

PubMed

Garcia, E; Laganà, A; Pirani, F; Bartolomei, M; Cacciatore, M; Kurnosov, A

2016-07-14

Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 non-reactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced.

The excitation of OH by H2 revisited - I: fine-structure resolved rate coefficients

NASA Astrophysics Data System (ADS)

Kłos, J.; Ma, Q.; Dagdigian, P. J.; Alexander, M. H.; Faure, A.; Lique, F.

2017-11-01

Observations of OH in molecular clouds provide crucial constraints on both the physical conditions and the oxygen and water chemistry in these clouds. Accurate modelling of the OH emission spectra requires the calculation of rate coefficients for excitation of OH by collisions with the most abundant collisional partner in the molecular clouds, namely the H2 molecule. We report here theoretical calculations for the fine-structure excitation of OH by H2 (both para- and ortho-H2) using a recently developed highly accurate potential energy surface. Full quantum close coupling rate coefficients are provided for temperatures ranging from 10 to 150 K. Propensity rules are discussed and the new OH-H2 rate coefficients are compared to the earlier values that are currently used in astrophysical modelling. Significant differences were found: the new rate coefficients are significantly larger. As a first application, we simulate the excitation of OH in typical cold molecular clouds and star-forming regions. The new rate coefficients predict substantially larger line intensities. As a consequence, OH abundances derived from observations will be reduced from the values predicted by the earlier rate coefficients.

Estimation of the prevalence of adverse drug reactions from social media.

PubMed

Nguyen, Thin; Larsen, Mark E; O'Dea, Bridianne; Phung, Dinh; Venkatesh, Svetha; Christensen, Helen

2017-06-01

This work aims to estimate the degree of adverse drug reactions (ADR) for psychiatric medications from social media, including Twitter, Reddit, and LiveJournal. Advances in lightning-fast cluster computing was employed to process large scale data, consisting of 6.4 terabytes of data containing 3.8 billion records from all the media. Rates of ADR were quantified using the SIDER database of drugs and side-effects, and an estimated ADR rate was based on the prevalence of discussion in the social media corpora. Agreement between these measures for a sample of ten popular psychiatric drugs was evaluated using the Pearson correlation coefficient, r, with values between 0.08 and 0.50. Word2vec, a novel neural learning framework, was utilized to improve the coverage of variants of ADR terms in the unstructured text by identifying syntactically or semantically similar terms. Improved correlation coefficients, between 0.29 and 0.59, demonstrates the capability of advanced techniques in machine learning to aid in the discovery of meaningful patterns from medical data, and social media data, at scale. Copyright © 2017 Elsevier B.V. All rights reserved.

A comparative study of highly-ionized Al plasma based on dual pulse laser-induced breakdown spectroscopy

NASA Astrophysics Data System (ADS)

Khalil, A. A. I.; Younis, W. O.; Gandol, M. A.

2017-03-01

We built a collinear dual-pulse laser-induced breakdown spectroscopy (DP-LIBS) system to study the aluminum (Al) plasma emission by installing a pair of Nd: YAG lasers operating at 266 and 1064 nm. The spectral intensities of selected aluminum doubly-ionized lines were employed to evaluate the optical emission spectra. The influences of the energy ratio of two pulsed lasers on the LIBS intensity for different Al doubly-ionized spectral lines were investigated. The de-excitation rate parameters of the excited ion and the electron impact excitation were computed using the analytical formulas proposed by Smeets and Vriens. The transition probabilities and energy states were computed using Hibbert's configuration interaction, computer package (CIV3). By solving the coupled rate equations including 1 s 22 s 22 p 6n s (2S), 1 s 22 s 22 p 6n p (2P), 1 s 22 s 22 p 6n d (2D) (n = 3-5) and 1 s 22 s 22 p 6n f (2F) (n = 4, 5) states, the level population densities were computed. We also proposed a theoretical population model in order to investigate the effectiveness of the various processes that might affect the population of the upper levels in Al plasma by using the rate coefficients. In addition, the population densities for the 19 upper levels were also computed. Good compatibility between the experimental and the theoretical model data had been observed. Our results might be significant as reference data for the optimization of the DP-LIBS spectrometry and diagnostics of laser produced plasmas.

Assessing Airflow Sensitivity to Healthy and Diseased Lung Conditions in a Computational Fluid Dynamics Model Validated In Vitro.

PubMed

Sul, Bora; Oppito, Zachary; Jayasekera, Shehan; Vanger, Brian; Zeller, Amy; Morris, Michael; Ruppert, Kai; Altes, Talissa; Rakesh, Vineet; Day, Steven; Robinson, Risa; Reifman, Jaques; Wallqvist, Anders

2018-05-01

Computational models are useful for understanding respiratory physiology. Crucial to such models are the boundary conditions specifying the flow conditions at truncated airway branches (terminal flow rates). However, most studies make assumptions about these values, which are difficult to obtain in vivo. We developed a computational fluid dynamics (CFD) model of airflows for steady expiration to investigate how terminal flows affect airflow patterns in respiratory airways. First, we measured in vitro airflow patterns in a physical airway model, using particle image velocimetry (PIV). The measured and computed airflow patterns agreed well, validating our CFD model. Next, we used the lobar flow fractions from a healthy or chronic obstructive pulmonary disease (COPD) subject as constraints to derive different terminal flow rates (i.e., three healthy and one COPD) and computed the corresponding airflow patterns in the same geometry. To assess airflow sensitivity to the boundary conditions, we used the correlation coefficient of the shape similarity (R) and the root-mean-square of the velocity magnitude difference (Drms) between two velocity contours. Airflow patterns in the central airways were similar across healthy conditions (minimum R, 0.80) despite variations in terminal flow rates but markedly different for COPD (minimum R, 0.26; maximum Drms, ten times that of healthy cases). In contrast, those in the upper airway were similar for all cases. Our findings quantify how variability in terminal and lobar flows contributes to airflow patterns in respiratory airways. They highlight the importance of using lobar flow fractions to examine physiologically relevant airflow characteristics.

A Large Sample Procedure for Testing Coefficients of Ordinal Association: Goodman and Kruskal's Gamma and Somers' d ba and d ab

ERIC Educational Resources Information Center

Berry, Kenneth J.; And Others

1977-01-01

A FORTRAN program, GAMMA, computes Goodman and Kruskal's coefficient of ordinal association, gamma, and Somer's coefficient. The program also provides associated standard errors, standard scores, and probability values. (Author/JKS)

Theoretical investigations of the gas phase reaction of limonene (C10H16) with OH radical

NASA Astrophysics Data System (ADS)

Ranjan Dash, Manas; Rajakumar, B.

2015-11-01

The rate coefficients of hydroxyl radical (OH) reaction with limonene were computed using canonical variational transition state theory with small-curvature tunnelling between 275 and 400 K. The geometries and frequencies of all the stationary points are calculated using hybrid density functional theory methods M06-2X and MPWB1K with 6-31+G(d,p), 6-311++G(d,p), and 6-311+G(2df,2p) basis sets. Both addition and abstraction channels of the title reaction were explored. The rate coefficients obtained over the temperature range of 275-400 K were used to derive the Arrhenius expressions: k(T) = 4.06×10-34 T7.07 exp[4515/T] and k(T) = 7.37×10-25 T3.9 exp[3169/T] cm3 molecule-1 s-1 at M06-2X/6-311+G(2df,2p) and MPWB1K/6-311+G(2df,2p) levels of theory, respectively. Kinetic study indicated that addition reactions are major contributors to the total reaction in the studied temperature range. The atmospheric lifetime (τ) of limonene due to its reactions with various tropospheric oxidants was calculated and concluded that limonene is lost in the atmosphere within a few hours after it is released. The ozone production potential of limonene was computed to be (14-18) ppm, which indicated that degradation of limonene would lead to a significant amount of ozone production in the troposphere.

MIDAS, prototype Multivariate Interactive Digital Analysis System, phase 1. Volume 3: Wiring diagrams

NASA Technical Reports Server (NTRS)

Kriegler, F. J.; Christenson, D.; Gordon, M.; Kistler, R.; Lampert, S.; Marshall, R.; Mclaughlin, R.

1974-01-01

The Midas System is a third-generation, fast, multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from present and projected sensors. A principal objective of the MIDAS Program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughput. The hardware and software generated in Phase I of the overall program are described. The system contains a mini-computer to control the various high-speed processing elements in the data path and a classifier which implements an all-digital prototype multivariate-Gaussian maximum likelihood decision algorithm operating at 2 x 100,000 pixels/sec. Sufficient hardware was developed to perform signature extraction from computer-compatible tapes, compute classifier coefficients, control the classifier operation, and diagnose operation. The MIDAS construction and wiring diagrams are given.

MIDAS, prototype Multivariate Interactive Digital Analysis System, Phase 1. Volume 2: Diagnostic system

NASA Technical Reports Server (NTRS)

Kriegler, F. J.; Christenson, D.; Gordon, M.; Kistler, R.; Lampert, S.; Marshall, R.; Mclaughlin, R.

1974-01-01

The MIDAS System is a third-generation, fast, multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from present and projected sensors. A principal objective of the MIDAS Program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughout. The hardware and software generated in Phase I of the over-all program are described. The system contains a mini-computer to control the various high-speed processing elements in the data path and a classifier which implements an all-digital prototype multivariate-Gaussian maximum likelihood decision algorithm operating 2 x 105 pixels/sec. Sufficient hardware was developed to perform signature extraction from computer-compatible tapes, compute classifier coefficients, control the classifier operation, and diagnose operation. Diagnostic programs used to test MIDAS' operations are presented.

The influence of the atmosphere on geoid and potential coefficient determinations from gravity data

NASA Technical Reports Server (NTRS)

Rummel, R.; Rapp, R. H.

1976-01-01

For the precise computation of geoid undulations the effect of the attraction of the atmosphere on the solution of the basic boundary value problem of gravimetric geodesy must be considered. This paper extends the theory of Moritz for deriving an atmospheric correction to the case when the undulations are computed by combining anomalies in a cap surrounding the computation point with information derived from potential coefficients. The correction term is a function of the cap size and the topography within the cap. It reaches a value of 3.0 m for a cap size of 30 deg, variations on the decimeter level being caused by variations in the topography. The effect of the atmospheric correction terms on potential coefficients is found to be small, reaching a maximum of 0.0055 millionths at n = 2, m = 2 when terrestrial gravity data are considered. The magnitude of this correction indicates that in future potential coefficient determination from gravity data the atmospheric correction should be made to such data.

Computational analysis of unmanned aerial vehicle (UAV)

NASA Astrophysics Data System (ADS)

Abudarag, Sakhr; Yagoub, Rashid; Elfatih, Hassan; Filipovic, Zoran

2017-01-01

A computational analysis has been performed to verify the aerodynamics properties of Unmanned Aerial Vehicle (UAV). The UAV-SUST has been designed and fabricated at the Department of Aeronautical Engineering at Sudan University of Science and Technology in order to meet the specifications required for surveillance and reconnaissance mission. It is classified as a medium range and medium endurance UAV. A commercial CFD solver is used to simulate steady and unsteady aerodynamics characteristics of the entire UAV. In addition to Lift Coefficient (CL), Drag Coefficient (CD), Pitching Moment Coefficient (CM) and Yawing Moment Coefficient (CN), the pressure and velocity contours are illustrated. The aerodynamics parameters are represented a very good agreement with the design consideration at angle of attack ranging from zero to 26 degrees. Moreover, the visualization of the velocity field and static pressure contours is indicated a satisfactory agreement with the proposed design. The turbulence is predicted by enhancing K-ω SST turbulence model within the computational fluid dynamics code.

Rate Coefficients for the OH + (CHO)2 (Glyoxal) Reaction Between 240 and 400 K

NASA Astrophysics Data System (ADS)

Feierabend, K. J.; Talukdar, R. K.; Zhu, L.; Ravishankara, A. R.; Burkholder, J. B.

2006-12-01

Glyoxal (CHO)2, the simplest dialdehyde, is an end product formed in the atmospheric oxidation of biogenic hydrocarbons, for example, isoprene. As such, glyoxal plays a role in regional air quality and ozone production in certain locations. Glyoxal is lost in the atmosphere via UV photolysis and reaction with OH. However, the currently available rate coefficient data for the OH + glyoxal reaction is limited to a single room- temperature measurement made using the relative rate method. A determination of the rate coefficient temperature dependence is therefore needed for a more complete interpretation of the atmospheric processing of glyoxal. This study reports the rate coefficient for the OH + (CHO)2 reaction measured under pseudo- first-order conditions in OH ([(CHO)2] > 1000 [OH]0). OH radicals were produced using 248 nm pulsed laser photolysis of H2O2 or HNO3 and detected by pulsed laser induced fluorescence. The concentration of glyoxal in the reactor was determined using three independent techniques; gas flow rates as well as in situ UV and IR absorption. The total pressure in the reactor was varied from 40 to 300 Torr (He), and the rate coefficient was found to be independent of pressure over the temperature range studied. The rate coefficient exhibits a negative temperature dependence between 240 and 400 K consistent with the dependence previously observed for many other aldehydes. Our room-temperature rate coefficient is smaller than the relative rate value that is currently recommended for use in atmospheric model calculations. Our measured rate coefficients are discussed with respect to those for other aldehydes. The atmospheric implications of our work will also be discussed.

Modelling thermal radiation from one-meter diameter methane pool fires

NASA Astrophysics Data System (ADS)

Consalvi, J. L.; Demarco, R.

2012-06-01

The first objective of this article is to implement a comprehensive radiation model in order to predict the radiant fractions and radiative fluxes on remote surfaces in large-scale methane pool fires. The second aim is to quantify the importance of Turbulence-Radiation Interactions (TRIs) in such buoyant flames. The fire-induced flow is modelled by using a buoyancy-modified k-ɛ model and the Steady Laminar Flamelet (SLF) model coupled with a presumed probability density function (pdf) approach. Spectral radiation is modelled by using the Full-Spectrum Correlated-k (FSCK) method. TRIs are taken into account by considering the Optically-Thin Fluctuation Approximation (OTFA). The emission term and the mean absorption coefficient are closed by using a presumed pdf of the mixture fraction, scalar dissipation rate and enthalpy defect. Two 1m-diameter fires with Heat Release Rates (HRR) of 49 kW and 162 kW were simulated. Predicted radiant fractions and radiative heat fluxes are found in reasonable agreement with experimental data. The importance of TRIs is evidenced, computed radiant fractions and radiative heat fluxes being considerably higher than those obtained from calculations based on mean properties. Finally, model results show that the complete absorption coefficient-Planck function correlation should be considered in order to properly take into account the influence of TRIs on the emission term, whereas the absorption coefficient self-correlation in the absorption term reduces significantly the radiant fractions.

Fast Poisson noise removal by biorthogonal Haar domain hypothesis testing

NASA Astrophysics Data System (ADS)

Zhang, B.; Fadili, M. J.; Starck, J.-L.; Digel, S. W.

2008-07-01

Methods based on hypothesis tests (HTs) in the Haar domain are widely used to denoise Poisson count data. Facing large datasets or real-time applications, Haar-based denoisers have to use the decimated transform to meet limited-memory or computation-time constraints. Unfortunately, for regular underlying intensities, decimation yields discontinuous estimates and strong “staircase” artifacts. In this paper, we propose to combine the HT framework with the decimated biorthogonal Haar (Bi-Haar) transform instead of the classical Haar. The Bi-Haar filter bank is normalized such that the p-values of Bi-Haar coefficients (p) provide good approximation to those of Haar (pH) for high-intensity settings or large scales; for low-intensity settings and small scales, we show that p are essentially upper-bounded by pH. Thus, we may apply the Haar-based HTs to Bi-Haar coefficients to control a prefixed false positive rate. By doing so, we benefit from the regular Bi-Haar filter bank to gain a smooth estimate while always maintaining a low computational complexity. A Fisher-approximation-based threshold implementing the HTs is also established. The efficiency of this method is illustrated on an example of hyperspectral-source-flux estimation.

An Algorithm to Compress Line-transition Data for Radiative-transfer Calculations

NASA Astrophysics Data System (ADS)

Cubillos, Patricio E.

2017-11-01

Molecular line-transition lists are an essential ingredient for radiative-transfer calculations. With recent databases now surpassing the billion-line mark, handling them has become computationally prohibitive, due to both the required processing power and memory. Here I present a temperature-dependent algorithm to separate strong from weak line transitions, reformatting the large majority of the weaker lines into a cross-section data file, and retaining the detailed line-by-line information of the fewer strong lines. For any given molecule over the 0.3-30 μm range, this algorithm reduces the number of lines to a few million, enabling faster radiative-transfer computations without a significant loss of information. The final compression rate depends on how densely populated the spectrum is. I validate this algorithm by comparing Exomol’s HCN extinction-coefficient spectra between the complete (65 million line transitions) and compressed (7.7 million) line lists. Over the 0.6-33 μm range, the average difference between extinction-coefficient values is less than 1%. A Python/C implementation of this algorithm is open-source and available at https://github.com/pcubillos/repack. So far, this code handles the Exomol and HITRAN line-transition format.

Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O2 + N2 Collisions.

PubMed

Kurnosov, A; Cacciatore, M; Pirani, F; Laganà, A; Martí, C; Garcia, E

2017-07-13

We report in this paper an investigation on energy transfer processes from vibration to vibration and/or translation in thermal and subthermal regimes for the O 2 + N 2 system performed using quantum-classical calculations on different empirical, semiempirical, and ab initio potential energy surfaces. In particular, the paper focuses on the rationalization of the non-Arrhenius behavior (inversion of the temperature dependence) of the quasi-resonant vibration-to-vibration energy transfer transition rate coefficients at threshold. To better understand the microscopic nature of the involved processes, we pushed the calculations to the detail of the related cross sections and analyzed the impact of the medium and long-range components of the interaction on them. Furthermore, the variation with temperature of the dependence of the quasi-resonant rate coefficient on the vibrational energy gap between initial and final vibrational states and the effectiveness of quantum-classical calculations to overcome the limitations of the purely classical treatments were also investigated. These treatments, handled in an open molecular science fashion by chaining data and competencies of the various laboratories using a grid empowered molecular simulator, have allowed a rationalization of the dependence of the computed rate coefficients in terms of the distortion of the O 2 -N 2 configuration during the diatom-diatom collisions. A way of relating such distortions to a smooth and continuous progress variable, allowing a proper evolution from both long to closer range formulation of the interaction and from its entrance to exit channel (through the strong interaction region) relaxed graphical representations, is also discussed in the paper.

New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides.

PubMed

Jalan, Amrit; Alecu, Ionut M; Meana-Pañeda, Rubén; Aguilera-Iparraguirre, Jorge; Yang, Ke R; Merchant, Shamel S; Truhlar, Donald G; Green, William H

2013-07-31

We present new reaction pathways relevant to low-temperature oxidation in gaseous and condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which are well-known products in low-temperature oxidation and are assumed to react only via homolytic O-O dissociation in existing kinetic models. Our ab initio calculations identify new exothermic reactions of KHP forming a cyclic peroxide isomer, which decomposes via novel concerted reactions into carbonyl and carboxylic acid products. Geometries and frequencies of all stationary points are obtained using the M06-2X/MG3S DFT model chemistry, and energies are refined using RCCSD(T)-F12a/cc-pVTZ-F12 single-point calculations. Thermal rate coefficients are computed using variational transition-state theory (VTST) calculations with multidimensional tunneling contributions based on small-curvature tunneling (SCT). These are combined with multistructural partition functions (Q(MS-T)) to obtain direct dynamics multipath (MP-VTST/SCT) gas-phase rate coefficients. For comparison with liquid-phase measurements, solvent effects are included using continuum dielectric solvation models. The predicted rate coefficients are found to be in excellent agreement with experiment when due consideration is made for acid-catalyzed isomerization. This work provides theoretical confirmation of the 30-year-old hypothesis of Korcek and co-workers that KHPs are precursors to carboxylic acid formation, resolving an open problem in the kinetics of liquid-phase autoxidation. The significance of the new pathways in atmospheric chemistry, low-temperature combustion, and oxidation of biological lipids are discussed.

New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides

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

Jalan, Amrit; Alecu, Ionut M.; Meana-Pañeda, Rubén

2013-07-31

We present new reaction pathways relevant to low-temperature oxidation in gaseous and condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which are well-known products in low-temperature oxidation and are assumed to react only via homolytic O-O dissociation in existing kinetic models. Our ab initio calculations identify new exothermic reactions of KHP forming a cyclic peroxide isomer, which decomposes via novel concerted reactions into carbonyl and carboxylic acid products. Geometries and frequencies of all stationary points are obtained using the M06-2X/MG3S DFT model chemistry, and energies are refined using RCCSD(T)-F12a/cc-pVTZ-F12 single-point calculations. Thermal rate coefficients are computed using variational transition-statemore » theory (VTST) calculations with multidimensional tunneling contributions based on small-curvature tunneling (SCT). These are combined with multistructural partition functions (QMS-T) to obtain direct dynamics multipath (MP-VTST/ SCT) gas-phase rate coefficients. For comparison with liquid-phase measurements, solvent effects are included using continuum dielectric solvation models. The predicted rate coefficients are found to be in excellent agreement with experiment when due consideration is made for acid-catalyzed isomerization. This work provides theoretical confirmation of the 30-year-old hypothesis of Korcek and co-workers that KHPs are precursors to carboxylic acid formation, resolving an open problem in the kinetics of liquid-phase autoxidation. The significance of the new pathways in atmospheric chemistry, low-temperature combustion, and oxidation of biological lipids are discussed.« less

Coupling coefficients for tensor product representations of quantum SU(2)

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

Groenevelt, Wolter, E-mail: w.g.m.groenevelt@tudelft.nl

2014-10-15

We study tensor products of infinite dimensional irreducible {sup *}-representations (not corepresentations) of the SU(2) quantum group. We obtain (generalized) eigenvectors of certain self-adjoint elements using spectral analysis of Jacobi operators associated to well-known q-hypergeometric orthogonal polynomials. We also compute coupling coefficients between different eigenvectors corresponding to the same eigenvalue. Since the continuous spectrum has multiplicity two, the corresponding coupling coefficients can be considered as 2 × 2-matrix-valued orthogonal functions. We compute explicitly the matrix elements of these functions. The coupling coefficients can be considered as q-analogs of Bessel functions. As a results we obtain several q-integral identities involving q-hypergeometricmore » orthogonal polynomials and q-Bessel-type functions.« less

Estimating inelastic heavy-particle - hydrogen collision data. II. Simplified model for ionic collisions and application to barium-hydrogen ionic collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-12-01

Aims: A simplified model is derived for estimating rate coefficients for inelastic processes in low-energy collisions of heavy particles with hydrogen, in particular, the rate coefficients with high and moderate values. Such processes are important for non-local thermodynamic equilibrium modeling of cool stellar atmospheres. Methods: The derived method is based on the asymptotic approach for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: It is found that the rate coefficients are expressed via statistical probabilities and reduced rate coefficients. It is shown that the reduced rate coefficients for neutralization and ion-pair formation processes depend on single electronic bound energies of an atomic particle, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to barium-hydrogen ionic collisions. For the first time, rate coefficients are evaluated for inelastic processes in Ba+ + H and Ba2+ + H- collisions for all transitions between the states from the ground and up to and including the ionic state. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/608/A33

Estimating inelastic heavy-particle-hydrogen collision data. I. Simplified model and application to potassium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Belyaev, Andrey K.; Yakovleva, Svetlana A.

2017-10-01

Aims: We derive a simplified model for estimating atomic data on inelastic processes in low-energy collisions of heavy-particles with hydrogen, in particular for the inelastic processes with high and moderate rate coefficients. It is known that these processes are important for non-LTE modeling of cool stellar atmospheres. Methods: Rate coefficients are evaluated using a derived method, which is a simplified version of a recently proposed approach based on the asymptotic method for electronic structure calculations and the Landau-Zener model for nonadiabatic transition probability determination. Results: The rate coefficients are found to be expressed via statistical probabilities and reduced rate coefficients. It turns out that the reduced rate coefficients for mutual neutralization and ion-pair formation processes depend on single electronic bound energies of an atom, while the reduced rate coefficients for excitation and de-excitation processes depend on two electronic bound energies. The reduced rate coefficients are calculated and tabulated as functions of electronic bound energies. The derived model is applied to potassium-hydrogen collisions. For the first time, rate coefficients are evaluated for inelastic processes in K+H and K++H- collisions for all transitions from ground states up to and including ionic states. Tables with calculated data are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/606/A147

New limb-darkening coefficients for modeling binary star light curves

NASA Technical Reports Server (NTRS)

Van Hamme, W.

1993-01-01

We present monochromatic, passband-specific, and bolometric limb-darkening coefficients for a linear as well as nonlinear logarithmic and square root limb-darkening laws. These coefficients, including the bolometric ones, are needed when modeling binary star light curves with the latest version of the Wilson-Devinney light curve progam. We base our calculations on the most recent ATLAS stellar atmosphere models for solar chemical composition stars with a wide range of effective temperatures and surface gravitites. We examine how well various limb-darkening approximations represent the variation of the emerging specific intensity across a stellar surface as computed according to the model. For binary star light curve modeling purposes, we propose the use of a logarithmic or a square root law. We design our tables in such a manner that the relative quality of either law with respect to another can be easily compared. Since the computation of bolometric limb-darkening coefficients first requires monochromatic coefficients, we also offer tables of these coefficients (at 1221 wavelength values between 9.09 nm and 160 micrometer) and tables of passband-specific coefficients for commonly used photometric filters.

Computation of wind tunnel wall effects for complex models using a low-order panel method

NASA Technical Reports Server (NTRS)

Ashby, Dale L.; Harris, Scott H.

1994-01-01

A technique for determining wind tunnel wall effects for complex models using the low-order, three dimensional panel method PMARC (Panel Method Ames Research Center) has been developed. Initial validation of the technique was performed using lift-coefficient data in the linear lift range from tests of a large-scale STOVL fighter model in the National Full-Scale Aerodynamics Complex (NFAC) facility. The data from these tests served as an ideal database for validating the technique because the same model was tested in two wind tunnel test sections with widely different dimensions. The lift-coefficient data obtained for the same model configuration in the two test sections were different, indicating a significant influence of the presence of the tunnel walls and mounting hardware on the lift coefficient in at least one of the two test sections. The wind tunnel wall effects were computed using PMARC and then subtracted from the measured data to yield corrected lift-coefficient versus angle-of-attack curves. The corrected lift-coefficient curves from the two wind tunnel test sections matched very well. Detailed pressure distributions computed by PMARC on the wing lower surface helped identify the source of large strut interference effects in one of the wind tunnel test sections. Extension of the technique to analysis of wind tunnel wall effects on the lift coefficient in the nonlinear lift range and on drag coefficient will require the addition of boundary-layer and separated-flow models to PMARC.

Predictive Model and Software for Inbreeding-Purging Analysis of Pedigreed Populations

PubMed Central

García-Dorado, Aurora; Wang, Jinliang; López-Cortegano, Eugenio

2016-01-01

The inbreeding depression of fitness traits can be a major threat to the survival of populations experiencing inbreeding. However, its accurate prediction requires taking into account the genetic purging induced by inbreeding, which can be achieved using a “purged inbreeding coefficient”. We have developed a method to compute purged inbreeding at the individual level in pedigreed populations with overlapping generations. Furthermore, we derive the inbreeding depression slope for individual logarithmic fitness, which is larger than that for the logarithm of the population fitness average. In addition, we provide a new software, PURGd, based on these theoretical results that allows analyzing pedigree data to detect purging, and to estimate the purging coefficient, which is the parameter necessary to predict the joint consequences of inbreeding and purging. The software also calculates the purged inbreeding coefficient for each individual, as well as standard and ancestral inbreeding. Analysis of simulation data show that this software produces reasonably accurate estimates for the inbreeding depression rate and for the purging coefficient that are useful for predictive purposes. PMID:27605515

Dynamic Structure Factor and Transport Coefficients of a Homogeneously Driven Granular Fluid in Steady State

NASA Astrophysics Data System (ADS)

Vollmayr-Lee, Katharina; Zippelius, Annette; Aspelmeier, Timo

2011-03-01

We study the dynamic structure factor of a granular fluid of hard spheres, driven into a stationary nonequilibrium state by balancing the energy loss due to inelastic collisions with the energy input due to driving. The driving is chosen to conserve momentum, so that fluctuating hydrodynamics predicts the existence of sound modes. We present results of computer simulations which are based on an event driven algorithm. The dynamic structure factor F (q , ω) is determined for volume fractions 0.05, 0.1 and 0.2 and coefficients of normal restitution 0.8 and 0.9. We observe sound waves, and compare our results for F (q , ω) with the predictions of generalized fluctuating hydrodynamics which takes into account that temperature fluctuations decay either diffusively or with a finite relaxation rate, depending on wave number and inelasticity. We determine the speed of sound and the transport coefficients and compare them to the results of kinetic theory. K.V.L. thanks the Institute of Theoretical Physics, University of Goettingen, for financial support and hospitality.

Nonlinear transport for a dilute gas in steady Couette flow

NASA Astrophysics Data System (ADS)

Garzó, V.; López de Haro, M.

1997-03-01

Transport properties of a dilute gas subjected to arbitrarily large velocity and temperature gradients (steady planar Couette flow) are determined. The results are obtained from the so-called ellipsoidal statistical (ES) kinetic model, which is an extension of the well-known BGK kinetic model to account for the correct Prandtl number. At a hydrodynamic level, the solution is characterized by constant pressure, and linear velocity and parabolic temperature profiles with respect to a scaled variable. The transport coefficients are explicitly evaluated as nonlinear functions of the shear rate. A comparison with previous results derived from a perturbative solution of the Boltzmann equation as well as from other kinetic models is carried out. Such a comparison shows that the ES predictions are in better agreement with the Boltzmann results than those of the other approximations. In addition, the velocity distribution function is also computed. Although the shear rates required for observing non-Newtonian effects are experimentally unrealizable, the conclusions obtained here may be relevant for analyzing computer results.

An initial investigation into methods of computing transonic aerodynamic sensitivity coefficients

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1991-01-01

The three dimensional quasi-analytical sensitivity analysis and the ancillary driver programs are developed needed to carry out the studies and perform comparisons. The code is essentially contained in one unified package which includes the following: (1) a three dimensional transonic wing analysis program (ZEBRA); (2) a quasi-analytical portion which determines the matrix elements in the quasi-analytical equations; (3) a method for computing the sensitivity coefficients from the resulting quasi-analytical equations; (4) a package to determine for comparison purposes sensitivity coefficients via the finite difference approach; and (5) a graphics package.

Efficient FFT Algorithm for Psychoacoustic Model of the MPEG-4 AAC

NASA Astrophysics Data System (ADS)

Lee, Jae-Seong; Lee, Chang-Joon; Park, Young-Cheol; Youn, Dae-Hee

This paper proposes an efficient FFT algorithm for the Psycho-Acoustic Model (PAM) of MPEG-4 AAC. The proposed algorithm synthesizes FFT coefficients using MDCT and MDST coefficients through circular convolution. The complexity of the MDCT and MDST coefficients is approximately half of the original FFT. We also design a new PAM based on the proposed FFT algorithm, which has 15% lower computational complexity than the original PAM without degradation of sound quality. Subjective as well as objective test results are presented to confirm the efficiency of the proposed FFT computation algorithm and the PAM.

Consequences of using nonlinear particle trajectories to compute spatial diffusion coefficients. [for cosmic ray propagation in interstellar and interplanetary space

NASA Technical Reports Server (NTRS)

Goldstein, M. L.

1977-01-01

In a study of cosmic ray propagation in interstellar and interplanetary space, a perturbed orbit resonant scattering theory for pitch angle diffusion in a slab model of magnetostatic turbulence is slightly generalized and used to compute the diffusion coefficient for spatial propagation parallel to the mean magnetic field. This diffusion coefficient has been useful for describing the solar modulation of the galactic cosmic rays, and for explaining the diffusive phase in solar flares in which the initial anisotropy of the particle distribution decays to isotropy.

Solid harmonic wavelet scattering for predictions of molecule properties

NASA Astrophysics Data System (ADS)

Eickenberg, Michael; Exarchakis, Georgios; Hirn, Matthew; Mallat, Stéphane; Thiry, Louis

2018-06-01

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory (DFT). Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which we compute invariant "solid harmonic scattering coefficients" that account for different types of interactions at different scales. Multilinear regressions of various physical properties of molecules are computed from these invariant coefficients. Numerical experiments show that these regressions have near state-of-the-art performance, even with relatively few training examples. Predictions over small sets of scattering coefficients can reach a DFT precision while being interpretable.

Three-dimensional turbopump flowfield analysis

NASA Technical Reports Server (NTRS)

Sharma, O. P.; Belford, K. A.; Ni, R. H.

1992-01-01

A program was conducted to develop a flow prediction method applicable to rocket turbopumps. The complex nature of a flowfield in turbopumps is described and examples of flowfields are discussed to illustrate that physics based models and analytical calculation procedures based on computational fluid dynamics (CFD) are needed to develop reliable design procedures for turbopumps. A CFD code developed at NASA ARC was used as the base code. The turbulence model and boundary conditions in the base code were modified, respectively, to: (1) compute transitional flows and account for extra rates of strain, e.g., rotation; and (2) compute surface heat transfer coefficients and allow computation through multistage turbomachines. Benchmark quality data from two and three-dimensional cascades were used to verify the code. The predictive capabilities of the present CFD code were demonstrated by computing the flow through a radial impeller and a multistage axial flow turbine. Results of the program indicate that the present code operated in a two-dimensional mode is a cost effective alternative to full three-dimensional calculations, and that it permits realistic predictions of unsteady loadings and losses for multistage machines.

Image matrix processor for fast multi-dimensional computations

DOEpatents

Roberson, George P.; Skeate, Michael F.

1996-01-01

An apparatus for multi-dimensional computation which comprises a computation engine, including a plurality of processing modules. The processing modules are configured in parallel and compute respective contributions to a computed multi-dimensional image of respective two dimensional data sets. A high-speed, parallel access storage system is provided which stores the multi-dimensional data sets, and a switching circuit routes the data among the processing modules in the computation engine and the storage system. A data acquisition port receives the two dimensional data sets representing projections through an image, for reconstruction algorithms such as encountered in computerized tomography. The processing modules include a programmable local host, by which they may be configured to execute a plurality of different types of multi-dimensional algorithms. The processing modules thus include an image manipulation processor, which includes a source cache, a target cache, a coefficient table, and control software for executing image transformation routines using data in the source cache and the coefficient table and loading resulting data in the target cache. The local host processor operates to load the source cache with a two dimensional data set, loads the coefficient table, and transfers resulting data out of the target cache to the storage system, or to another destination.

Making neurorehabilitation fun: Multiplayer training via damping forces balancing differences in skill levels.

PubMed

Baur, Kilian; Wolf, Peter; Riener, Robert; Duarte, Jaime E

2017-07-01

Multiplayer environments are thought to increase the training intensity in robot-aided rehabilitation therapy after stroke. We developed a haptic-based environment to investigate the dynamics of two-player training performing time-constrained reaching movements using the ARMin rehabilitation robot. We implemented a challenge level adaptation algorithm that controlled a virtual damping coefficient to reach a desired success rate. We tested the algorithm's effectiveness in regulating the success rate during game play in a simulation with computer-controlled players, in a feasibility study with six unimpaired players, and in a single session with one stroke patient. The algorithm demonstrated its capacity to adjust the damping coefficient to reach three levels of success rate (low [50%], moderate [70%], and high [90%]) during singleplayer and multiplayer training. For the patient - tested in single-player mode at the moderate success rate only - the algorithm showed also promising behavior. Results of the feasibility study showed that to increase the player's willingness to play at a more challenging task condition, the effect of the challenge level adaptation - regardless of being played in single player or multiplayer mode - might be more important than the provision of multiplayer setting alone. Furthermore, the multiplayer setting tends to be a motivating and encouraging therapy component. Based on these results we will optimize and expand the multiplayer training platform and further investigate multiplayer settings in stroke therapy.

Prediction of pressure drop in fluid tuned mounts using analytical and computational techniques

NASA Technical Reports Server (NTRS)

Lasher, William C.; Khalilollahi, Amir; Mischler, John; Uhric, Tom

1993-01-01

A simplified model for predicting pressure drop in fluid tuned isolator mounts was developed. The model is based on an exact solution to the Navier-Stokes equations and was made more general through the use of empirical coefficients. The values of these coefficients were determined by numerical simulation of the flow using the commercial computational fluid dynamics (CFD) package FIDAP.

Determination of aerodynamic sensitivity coefficients for wings in transonic flow

NASA Technical Reports Server (NTRS)

Carlson, Leland A.; El-Banna, Hesham M.

1992-01-01

The quasianalytical approach is applied to the 3-D full potential equation to compute wing aerodynamic sensitivity coefficients in the transonic regime. Symbolic manipulation is used to reduce the effort associated with obtaining the sensitivity equations, and the large sensitivity system is solved using 'state of the art' routines. The quasianalytical approach is believed to be reasonably accurate and computationally efficient for 3-D problems.

Atomic Data for Neutron-capture Elements I. Photoionization and Recombination Properties of Low-charge Selenium Ions

NASA Technical Reports Server (NTRS)

Sterling, N. C.; Witthoeft, Michael

2011-01-01

We present multi-configuration Breit-Pauli AUTOSTRUCTURE calculations of distorted-wave photoionization (PI) cross sections. and total and partial final-state resolved radiative recombination (RR) and dielectronic recombination (DR) rate coefficients for the first six ions of the trans-iron element Se. These calculations were motivated by the recent detection of Se emission lines in a large number of planetary nebulae. Se is a potentially useful tracer of neutron-capture nucleosynthesis. but accurate determinations of its abundance in photoionized nebulae have been hindered by the lack of atomic data governing its ionization balance. Our calculations were carried out in intermediate coupling with semi re1ativistic radial wavefunctions. PI and recombination data were determined for levels within the ground configuration of each ion, and experimental PI cross-section measurements were used to benchmark our results. For DR, we allowed (Delta)n = 0 core excitations, which are important at photoionized plasma temperatures. We find that DR is the dominant recombination process for each of these Se ions at temperatures representative of photoionized nebulae (approx.10(exp 4) K). In order to estimate the uncertainties of these data, we compared results from three different configuration-interaction expansions for each ion, and also tested the sensitivity of the results to the radial scaling factors in the structure calculations. We find that the internal uncertainties are typically 30-50% for the direct PI cross sections and approx.10% for the computed RR rate coefficients, while those for low-temperature DR can be considerably larger (from 15-30% up to two orders of magnitude) due to the unknown energies of near-threshold autoionization resonances. These data are available at the CDS, and fitting coefficients to the total RR and DR rate coefficients are presented. The results are suitable for incorporation into photoionization codes used to numerically simulate astrophysical nebulae, and will enable robust determinations of nebular Se abundances.

Hybrid rocket engine, theoretical model and experiment

NASA Astrophysics Data System (ADS)

Chelaru, Teodor-Viorel; Mingireanu, Florin

2011-06-01

The purpose of this paper is to build a theoretical model for the hybrid rocket engine/motor and to validate it using experimental results. The work approaches the main problems of the hybrid motor: the scalability, the stability/controllability of the operating parameters and the increasing of the solid fuel regression rate. At first, we focus on theoretical models for hybrid rocket motor and compare the results with already available experimental data from various research groups. A primary computation model is presented together with results from a numerical algorithm based on a computational model. We present theoretical predictions for several commercial hybrid rocket motors, having different scales and compare them with experimental measurements of those hybrid rocket motors. Next the paper focuses on tribrid rocket motor concept, which by supplementary liquid fuel injection can improve the thrust controllability. A complementary computation model is also presented to estimate regression rate increase of solid fuel doped with oxidizer. Finally, the stability of the hybrid rocket motor is investigated using Liapunov theory. Stability coefficients obtained are dependent on burning parameters while the stability and command matrixes are identified. The paper presents thoroughly the input data of the model, which ensures the reproducibility of the numerical results by independent researchers.

Accommodation of practical constraints by a linear programming jet select. [for Space Shuttle

NASA Technical Reports Server (NTRS)

Bergmann, E.; Weiler, P.

1983-01-01

An experimental spacecraft control system will be incorporated into the Space Shuttle flight software and exercised during a forthcoming mission to evaluate its performance and handling qualities. The control system incorporates a 'phase space' control law to generate rate change requests and a linear programming jet select to compute jet firings. Posed as a linear programming problem, jet selection must represent the rate change request as a linear combination of jet acceleration vectors where the coefficients are the jet firing times, while minimizing the fuel expended in satisfying that request. This problem is solved in real time using a revised Simplex algorithm. In order to implement the jet selection algorithm in the Shuttle flight control computer, it was modified to accommodate certain practical features of the Shuttle such as limited computer throughput, lengthy firing times, and a large number of control jets. To the authors' knowledge, this is the first such application of linear programming. It was made possible by careful consideration of the jet selection problem in terms of the properties of linear programming and the Simplex algorithm. These modifications to the jet select algorithm may by useful for the design of reaction controlled spacecraft.

Rapid evaluation for dielectronic recombination rate coefficients of the H-like isoelectronic sequence.

NASA Astrophysics Data System (ADS)

Teng, H.; Xu, Z.

1996-09-01

The authors present a set of accurate formulae for the rapid calculation of dielectronic recombination rate coefficients of H-like ions from Ne (Z = 10) to Ni (Z = 29) with an electron temperature range from 0.6 to 10 keV. This set of formulae are obtained by fitting directly the dielectronic recombination rate coefficients calculated on the basis of the intermediate - coupling multi - configuration Hartree-Fock model made by Karim and Bhalla (1988). The dielectronic recombination rate coefficients from these formulae are in close agreement with the original results of Karim et al. The errors are generally less than 0.1%. The results are also compared with the ones obtained by a set of new rate formulae developed by Hahn. These formulae can be used for generating dielectronic recombination rate coefficients of some H-like ions where the explicit calculations are unavailable. The detailed results are tabulated and discussed.

Effects of cooling system parameters on heat transfer in PAFC stack. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Abdul-Aziz, Ali A.

1985-01-01

Analytical and experimental study for the effects of cooling system parameters on the heat transfer and temperature distribution in the electrode plates of a phosphoric acid fuel-cell has been conducted. An experimental set-up that simulates the operating conditions prevailing in a phosphoric-acid fuel-cell stack was designed and constructed. The set-up was then used to measure the overall heat transfer coefficient, the thermal contact resistance, and the electrode temperature distribution for two different cooling plate configurations. Two types of cooling plate configurations, serpentine and straight, were tested. Air, water, and oil were used as coolants. Measurements for the heat transfer coefficient and the thermal contact resistance were made for various flow rates ranging from 16 to 88 Kg/hr, and stack clamping pressure ranging from O to 3448 Kpa. The experimental results for the overall heat transfer coefficient were utilized to derive mathematical relations for the overall heat transfer coefficient as a function of stack clamping pressure and Reynolds number for the three coolants. The empirically derived formulas were incorporated in a previously developed computer program to predict electrodes temperature distribution and the performance of the stack cooling system. The results obtained were then compared with those available in the literature. The comparison showed maximum deviation of +/- 11%.

Theoretical Analysis of Drug Dissolution: I. Solubility and Intrinsic Dissolution Rate.

PubMed

Shekunov, Boris; Montgomery, Eda Ross

2016-09-01

The first-principles approach presented in this work combines surface kinetics and convective diffusion modeling applied to compounds with pH-dependent solubility and in different dissolution media. This analysis is based on experimental data available for approximately 100 compounds of pharmaceutical interest. Overall, there is a linear relationship between the drug solubility and intrinsic dissolution rate expressed through the total kinetic coefficient of dissolution and dimensionless numbers defining the mass transfer regime. The contribution of surface kinetics appears to be significant constituting on average ∼20% resistance to the dissolution flux in the compendial rotating disk apparatus at 100 rpm. The surface kinetics contribution becomes more dominant under conditions of fast laminar or turbulent flows or in cases when the surface kinetic coefficient may decrease as a function of solution composition or pH. Limitations of the well-known convective diffusion equation for rotating disk by Levich are examined using direct computational modeling with simultaneous dissociation and acid-base reactions in which intrinsic dissolution rate is strongly dependent on pH profile and solution ionic strength. It is shown that concept of diffusion boundary layer does not strictly apply for reacting/interacting species and that thin-film diffusion models cannot be used quantitatively in general case. Copyright © 2016. Published by Elsevier Inc.

Three-dimensional finite element models of the human pubic symphysis with viscohyperelastic soft tissues.

PubMed

Li, Zuoping; Alonso, Jorge E; Kim, Jong-Eun; Davidson, James S; Etheridge, Brandon S; Eberhardt, Alan W

2006-09-01

Three-dimensional finite element (FE) models of human pubic symphyses were constructed from computed tomography image data of one male and one female cadaver pelvis. The pubic bones, interpubic fibrocartilaginous disc and four pubic ligaments were segmented semi-automatically and meshed with hexahedral elements using automatic mesh generation schemes. A two-term viscoelastic Prony series, determined by curve fitting results of compressive creep experiments, was used to model the rate-dependent effects of the interpubic disc and the pubic ligaments. Three-parameter Mooney-Rivlin material coefficients were calculated for the discs using a heuristic FE approach based on average experimental joint compression data. Similarly, a transversely isotropic hyperelastic material model was applied to the ligaments to capture average tensile responses. Linear elastic isotropic properties were assigned to bone. The applicability of the resulting models was tested in bending simulations in four directions and in tensile tests of varying load rates. The model-predicted results correlated reasonably with the joint bending stiffnesses and rate-dependent tensile responses measured in experiments, supporting the validity of the estimated material coefficients and overall modeling approach. This study represents an important and necessary step in the eventual development of biofidelic pelvis models to investigate symphysis response under high-energy impact conditions, such as motor vehicle collisions.

Care 3, Phase 1, volume 1

NASA Technical Reports Server (NTRS)

Stiffler, J. J.; Bryant, L. A.; Guccione, L.

1979-01-01

A computer program to aid in accessing the reliability of fault tolerant avionics systems was developed. A simple mathematical expression was used to evaluate the reliability of any redundant configuration over any interval during which the failure rates and coverage parameters remained unaffected by configuration changes. Provision was made for convolving such expressions in order to evaluate the reliability of a dual mode system. A coverage model was also developed to determine the various relevant coverage coefficients as a function of the available hardware and software fault detector characteristics, and subsequent isolation and recovery delay statistics.

Aircraft Emissions: Potential Effects on Ozone and Climate - A Review and Progress Report

DTIC Science & Technology

1977-03-01

which itself absorbs and reemits energy over a wide spectral range. In addition to such direct effects, various possible feedback effects can be...4.3.3 COMESA Climatic Effect Studies 4-17 4.4 Computed Mean Temperature Effects--Fleet Effects 4-24 4.4.1 Introduction 4-24 4.4.2 Mean Temperature Impact ...M B-13 B-2 The Chemical Kinetic Mechanism Used In . Model A B-19 B-3 Rate Coefficients for Model B (with Activation Energy in cal/mole) B-20 B-4

Computer modeling of obesity links theoretical energetic measures with experimental measures of fuel use for lean and obese men.

PubMed

Rossow, Heidi A; Calvert, C Chris

2014-10-01

The goal of this research was to use a computational model of human metabolism to predict energy metabolism for lean and obese men. The model is composed of 6 state variables representing amino acids, muscle protein, visceral protein, glucose, triglycerides, and fatty acids (FAs). Differential equations represent carbohydrate, amino acid, and FA uptake and output by tissues based on ATP creation and use for both lean and obese men. Model parameterization is based on data from previous studies. Results from sensitivity analyses indicate that model predictions of resting energy expenditure (REE) and respiratory quotient (RQ) are dependent on FA and glucose oxidation rates with the highest sensitivity coefficients (0.6, 0.8 and 0.43, 0.15, respectively, for lean and obese models). Metabolizable energy (ME) is influenced by ingested energy intake with a sensitivity coefficient of 0.98, and a phosphate-to-oxygen ratio by FA oxidation rate and amino acid oxidation rate (0.32, 0.24 and 0.55, 0.65 for lean and obese models, respectively). Simulations of previously published studies showed that the model is able to predict ME ranging from 6.6 to 9.3 with 0% differences between published and model values, and RQ ranging from 0.79 to 0.86 with 1% differences between published and model values. REEs >7 MJ/d are predicted with 6% differences between published and model values. Glucose oxidation increases by ∼0.59 mol/d, RQ increases by 0.03, REE increases by 2 MJ/d, and heat production increases by 1.8 MJ/d in the obese model compared with lean model simulations. Increased FA oxidation results in higher changes in RQ and lower relative changes in REE. These results suggest that because fat mass is directly related to REE and rate of FA oxidation, body fat content could be used as a predictor of RQ. © 2014 American Society for Nutrition.

Constructing Confidence Intervals for Reliability Coefficients Using Central and Noncentral Distributions.

ERIC Educational Resources Information Center

Weber, Deborah A.

Greater understanding and use of confidence intervals is central to changes in statistical practice (G. Cumming and S. Finch, 2001). Reliability coefficients and confidence intervals for reliability coefficients can be computed using a variety of methods. Estimating confidence intervals includes both central and noncentral distribution approaches.…

Agricultural pesticide emissions associated with common crops in the United States

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

Benjey, W.G.

Annual emissions for the year 1987 from the application of agricultural pesticides have been estimated by crop type by county for the United States using a geographic information system. The emissions estimates are based upon computed volatilization rates accounting for the properties of each pesticide, evaporation rates, mode of application (surface or soil incorporation) and percent of interception by leaves. Key pesticide properties include the Henry's Law constant, half-life in soil and the organic carbon partitioning coefficient. The volatilization rates are multiplied by the amount of pesticide applied by crop acreage in each county as determined from agricultural census andmore » pesticide sales data. The geographic distribution of the dominant emissions, such as atrazine and diazinon, etc. are presented by crop type and state. For a given pesticide, the geographic variability is controlled principally by amount applied and water availability as reflected in evaporation rates.« less

A computational study of the respiratory airflow characteristics in normal and obstructed human airways.

PubMed

Sul, Bora; Wallqvist, Anders; Morris, Michael J; Reifman, Jaques; Rakesh, Vineet

2014-09-01

Obstructive lung diseases in the lower airways are a leading health concern worldwide. To improve our understanding of the pathophysiology of lower airways, we studied airflow characteristics in the lung between the 8th and the 14th generations using a three-dimensional computational fluid dynamics model, where we compared normal and obstructed airways for a range of breathing conditions. We employed a novel technique based on computing the Pearson׳s correlation coefficient to quantitatively characterize the differences in airflow patterns between the normal and obstructed airways. We found that the airflow patterns demonstrated clear differences between normal and diseased conditions for high expiratory flow rates (>2300ml/s), but not for inspiratory flow rates. Moreover, airflow patterns subjected to filtering demonstrated higher sensitivity than airway resistance for differentiating normal and diseased conditions. Further, we showed that wall shear stresses were not only dependent on breathing rates, but also on the distribution of the obstructed sites in the lung: for the same degree of obstruction and breathing rate, we observed as much as two-fold differences in shear stresses. In contrast to previous studies that suggest increased wall shear stress due to obstructions as a possible damage mechanism for small airways, our model demonstrated that for flow rates corresponding to heavy activities, the wall shear stress in both normal and obstructed airways was <0.3Pa, which is within the physiological limit needed to promote respiratory defense mechanisms. In summary, our model enables the study of airflow characteristics that may be impractical to assess experimentally. Published by Elsevier Ltd.

VizieR Online Data Catalog: Rate coefficients for H2(v,j)+H2(v',j'

NASA Astrophysics Data System (ADS)

Mandy, M. E.

2016-11-01

State-specific rate coefficients for the dissociation of H2 result of collisions with H2 were calculated for all combinations of (v,j) with an internal energy below 1eV. Full-dimensional quasiclassical trajectories were calculated using the BMKP2 interaction potential with a minimum of 80000 trajectories at each translational energy. Additional large batches of trajectories were carried out to calculate the cross sections near the threshold to dissociation to attain the desired precision of the rate coefficients. A piecewise linear excitation function was used to calculate the rate coefficient between 100 and 100000K. The resulting state-specific rate coefficients, γ, were parametrized as a function of temperature over the range 600-10000K using: log10γ(t)=a+bz+cz2-d(1/t-1) where t=T/4500K and z=log10t. The values of the resulting rate coefficients were sensitive to the internal energy of both molecules, with initial vibrational energy having a slightly greater effect than rotational energy. This effect diminished as temperature increased. (15 data files).

ppcor: An R Package for a Fast Calculation to Semi-partial Correlation Coefficients.

PubMed

Kim, Seongho

2015-11-01

Lack of a general matrix formula hampers implementation of the semi-partial correlation, also known as part correlation, to the higher-order coefficient. This is because the higher-order semi-partial correlation calculation using a recursive formula requires an enormous number of recursive calculations to obtain the correlation coefficients. To resolve this difficulty, we derive a general matrix formula of the semi-partial correlation for fast computation. The semi-partial correlations are then implemented on an R package ppcor along with the partial correlation. Owing to the general matrix formulas, users can readily calculate the coefficients of both partial and semi-partial correlations without computational burden. The package ppcor further provides users with the level of the statistical significance with its test statistic.

A study of the liquid-vapor phase change of mercury based on irreversible thermodynamics.

NASA Technical Reports Server (NTRS)

Adt, R. R., Jr.; Hatsopoulos, G. N.; Bornhorst, W. J.

1972-01-01

The object of this work is to determine the transport coefficients which appear in linear irreversible-thermodynamic rate equations of a phase change. An experiment which involves the steady-state evaporation of mercury was performed to measure the principal transport coefficient appearing in the mass-rate equation and the coupling transport coefficient appearing in both the mass-rate equation and the energy-rate equation. The principal transport coefficient sigma, usually termed the 'condensation' or 'evaporation' coefficient, is found to be approximately 0.9, which is higher than that measured previously in condensation-of-mercury experiments. The experimental value of the coupling coefficient K does not agree with the value predicted from Schrage's kinetic analysis of the phase change. A modified kinetic analysis in which the Onsager reciprocal law and the conservation laws are invoked is presented which removes this discrepancy but which shows that the use of Schrage's equation for predicting mass rates of phase change is a good approximation.

A transient response analysis of the space shuttle vehicle during liftoff

NASA Technical Reports Server (NTRS)

Brunty, J. A.

1990-01-01

A proposed transient response method is formulated for the liftoff analysis of the space shuttle vehicles. It uses a power series approximation with unknown coefficients for the interface forces between the space shuttle and mobile launch platform. This allows the equation of motion of the two structures to be solved separately with the unknown coefficients at the end of each step. These coefficients are obtained by enforcing the interface compatibility conditions between the two structures. Once the unknown coefficients are determined, the total response is computed for that time step. The method is validated by a numerical example of a cantilevered beam and by the liftoff analysis of the space shuttle vehicles. The proposed method is compared to an iterative transient response analysis method used by Martin Marietta for their space shuttle liftoff analysis. It is shown that the proposed method uses less computer time than the iterative method and does not require as small a time step for integration. The space shuttle vehicle model is reduced using two different types of component mode synthesis (CMS) methods, the Lanczos method and the Craig and Bampton CMS method. By varying the cutoff frequency in the Craig and Bampton method it was shown that the space shuttle interface loads can be computed with reasonable accuracy. Both the Lanczos CMS method and Craig and Bampton CMS method give similar results. A substantial amount of computer time is saved using the Lanczos CMS method over that of the Craig and Bampton method. However, when trying to compute a large number of Lanczos vectors, input/output computer time increased and increased the overall computer time. The application of several liftoff release mechanisms that can be adapted to the proposed method are discussed.

The formation and analysis of a 5 deg equal area block terrestrial gravity field

NASA Technical Reports Server (NTRS)

Rapp, R. H.

1972-01-01

A set of 23,355 1 degree x 1 degree mean free air anomalies were used to predict a set of 5 degree equal area anomalies and their standard errors. Using the 1 degree data incorporating geophysically predicted values of ACIC, 1283 5 degree blocks were computed. Excluding the geophysically predicted anomalies 1249 blocks were computed. The 1 degree data were also used to compute covariance functions and the equatorial gravity and flattening implied by this data. The predicted anomalies were supplemented by model anomalies to form a complete 1654 global anomaly field. These data were used in a weighted least squares to determine potential coefficients to degree 15, and in a summation type formulation to determine potential coefficients to degree 25. These potential coefficients sets are compared to recent satellite determinations.

MBSSAS: A code for the computation of margules parameters and equilibrium relations in binary solid-solution aqueous-solution systems

USGS Publications Warehouse

Glynn, P.D.

1991-01-01

The computer code MBSSAS uses two-parameter Margules-type excess-free-energy of mixing equations to calculate thermodynamic equilibrium, pure-phase saturation, and stoichiometric saturation states in binary solid-solution aqueous-solution (SSAS) systems. Lippmann phase diagrams, Roozeboom diagrams, and distribution-coefficient diagrams can be constructed from the output data files, and also can be displayed by MBSSAS (on IBM-PC compatible computers). MBSSAS also will calculate accessory information, such as the location of miscibility gaps, spinodal gaps, critical-mixing points, alyotropic extrema, Henry's law solid-phase activity coefficients, and limiting distribution coefficients. Alternatively, MBSSAS can use such information (instead of the Margules, Guggenheim, or Thompson and Waldbaum excess-free-energy parameters) to calculate the appropriate excess-free-energy of mixing equation for any given SSAS system. ?? 1991.

Downward continuation of the free-air gravity anomalies to the ellipsoid using the gradient solution and terrain correction: An attempt of global numerical computations

NASA Technical Reports Server (NTRS)

Wang, Y. M.

1989-01-01

The formulas for the determination of the coefficients of the spherical harmonic expansion of the disturbing potential of the earth are defined for data given on a sphere. In order to determine the spherical harmonic coefficients, the gravity anomalies have to be analytically downward continued from the earth's surface to a sphere-at least to the ellipsoid. The goal is to continue the gravity anomalies from the earth's surface downward to the ellipsoid using recent elevation models. The basic method for the downward continuation is the gradient solution (the g sub 1 term). The terrain correction was also computed because of the role it can play as a correction term when calculating harmonic coefficients from surface gravity data. The fast Fourier transformation was applied to the computations.

Rate Coefficient Measurements of the Reaction CH3+O2+CH3O+O

NASA Technical Reports Server (NTRS)

Hwang, S. M.; Ryu, Si-Ok; DeWitt, K. J.; Rabinowitz, M. J.

1999-01-01

Rate coefficients for the reaction CH3 + O2 = CH3O + O were measured behind reflected shock waves in a series of lean CH4-O2-Ar mixtures using hydroxyl and methyl radical diagnostics. The rate coefficients are well represented by an Arrhenius expression given as k = (1.60(sup +0.67, -0.47)) X 10(exp 13) exp(- 15813 +/- 587 K/T)cc/mol s. This expression, which is valid in the temperature range 1575-1822 K, supports the downward trend in the rate coefficients that has been reported in recent determinations. All measurements to date, including the present study, have been to some extent affected by secondary reactions. The complications due to secondary reactions, choice of thermochemical data, and shock-boundary layer interactions that affect the determination of the rate coefficients are examined.

Simulation of stochastic diffusion via first exit times

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

Lötstedt, Per, E-mail: perl@it.uu.se; Meinecke, Lina, E-mail: lina.meinecke@it.uu.se

2015-11-01

In molecular biology it is of interest to simulate diffusion stochastically. In the mesoscopic model we partition a biological cell into unstructured subvolumes. In each subvolume the number of molecules is recorded at each time step and molecules can jump between neighboring subvolumes to model diffusion. The jump rates can be computed by discretizing the diffusion equation on that unstructured mesh. If the mesh is of poor quality, due to a complicated cell geometry, standard discretization methods can generate negative jump coefficients, which no longer allows the interpretation as the probability to jump between the subvolumes. We propose a methodmore » based on the mean first exit time of a molecule from a subvolume, which guarantees positive jump coefficients. Two approaches to exit times, a global and a local one, are presented and tested in simulations on meshes of different quality in two and three dimensions.« less

Simulation of stochastic diffusion via first exit times

PubMed Central

Lötstedt, Per; Meinecke, Lina

2015-01-01

In molecular biology it is of interest to simulate diffusion stochastically. In the mesoscopic model we partition a biological cell into unstructured subvolumes. In each subvolume the number of molecules is recorded at each time step and molecules can jump between neighboring subvolumes to model diffusion. The jump rates can be computed by discretizing the diffusion equation on that unstructured mesh. If the mesh is of poor quality, due to a complicated cell geometry, standard discretization methods can generate negative jump coefficients, which no longer allows the interpretation as the probability to jump between the subvolumes. We propose a method based on the mean first exit time of a molecule from a subvolume, which guarantees positive jump coefficients. Two approaches to exit times, a global and a local one, are presented and tested in simulations on meshes of different quality in two and three dimensions. PMID:26600600

Darcy-Forchheimer flow with Cattaneo-Christov heat flux and homogeneous-heterogeneous reactions

PubMed Central

Hayat, Tasawar; Haider, Farwa; Alsaedi, Ahmed

2017-01-01

Here Darcy-Forchheimer flow of viscoelastic fluids has been analyzed in the presence of Cattaneo-Christov heat flux and homogeneous-heterogeneous reactions. Results for two viscoelastic fluids are obtained and compared. A linear stretching surface has been used to generate the flow. Flow in porous media is characterized by considering the Darcy-Forchheimer model. Modified version of Fourier's law through Cattaneo-Christov heat flux is employed. Equal diffusion coefficients are employed for both reactants and auto catalyst. Optimal homotopy scheme is employed for solutions development of nonlinear problems. Solutions expressions of velocity, temperature and concentration fields are provided. Skin friction coefficient and heat transfer rate are computed and analyzed. Here the temperature and thermal boundary layer thickness are lower for Cattaneo-Christov heat flux model in comparison to classical Fourier's law of heat conduction. Moreover, the homogeneous and heterogeneous reactions parameters have opposite behaviors for concentration field. PMID:28380014

An analytical study of the effect of airplane wake on the lateral dispersion of aerial sprays

NASA Technical Reports Server (NTRS)

Reed, Wilmer H , III

1954-01-01

Calculations are made to determine the trajectories of liquid droplets introduced into the air disturbances generated by an airplane engaged in aerial spraying. The effects of such factors as the positions at which droplets are ejected into the disturbances, airplane lift coefficient, and altitude are investigated. The distribution of deposit on the ground is computed for several droplet-size spectra, variations in the rate at which mass is ejected along the span, and lateral flight-path spacings. Consideration is then given to the problem of adjusting these factors with the aim of improving the uniformity and increasing the effective width of the deposit. The results indicate that the lateral dispersion of droplets is increased when the spanwise position at which particles are ejected is moved toward the wing tip. Greater dispersion also results when the airplane lift coefficient or altitude is increased.

The relation between tilt table and acceleration-tolerance and their dependence on stature and physical fitness

NASA Technical Reports Server (NTRS)

Klein, K. E.; Backhausen, F.; Bruner, H.; Eichhorn, J.; Jovy, D.; Schotte, J.; Vogt, L.; Wegman, H. M.

1980-01-01

A group of 12 highly trained athletes and a group of 12untrained students were subjected to passive changes of position on a tilt table and positive accelerations in a centrifuge. During a 20 min tilt, including two additional respiratory maneuvers, the number of faints and average cardiovascular responses did not differ significantly between the groups. During linear increase of acceleration, the average blackout level was almost identical in both groups. Statistically significant coefficients of product-moment correlation for various relations were obtained. The coefficient of multiple determination computed for the dependence of acceleration tolerance on heart-eye distance and systolic blood pressure at rest allows the explanation of almost 50% of the variation of acceleration tolerance. The maximum oxygen uptake showed the expected significant correlation to the heart rate at rest, but not the acceleration tolerance, or to the cardiovascular responses to tilting.

The flow of magnetohydrodynamic Maxwell nanofluid over a cylinder with Cattaneo-Christov heat flux model

NASA Astrophysics Data System (ADS)

Raju, C. S. K.; Sanjeevi, P.; Raju, M. C.; Ibrahim, S. M.; Lorenzini, G.; Lorenzini, E.

2017-11-01

A theoretical analysis is performed for studying the flow and heat and mass transfer characteristics of Maxwell fluid over a cylinder with Cattaneo-Christov and non-uniform heat source/sink. The Brownian motion and thermophoresis parameters also considered into account. Numerical solutions are carried out by using Runge-Kutta-based shooting technique. The effects of various governing parameters on the flow and temperature profiles are demonstrated graphically. We also computed the friction factor coefficient, local Nusselt and Sherwood numbers for the permeable and impermeable flow over a cylinder cases. It is found that the rising values of Biot number, non-uniform heat source/sink and thermophoresis parameters reduce the rate of heat transfer. It is also found that the friction factor coefficient is high in impermeable flow over a cylinder case when compared with the permeable flow over a cylinder case.

Computational Design and Prototype Evaluation of Aluminide-Strengthened Ferritic Superalloys for Power-Generating Turbine Applications up to 1,033 K

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

Peter Liaw; Gautam Ghosh; Mark Asta

2010-04-30

The objective of the proposed research is to utilize modern computational tools, integrated with focused experiments, to design innovative ferritic NiAl-strengthened superalloys for fossil-energy applications at temperatures up to 1,033 K. Specifically, the computational alloy design aims toward (1) a steady-state creep rate of approximately 3 x 10{sup -11} s{sup -1} at a temperature of 1,033 K and a stress level of 35 MPa, (2) a ductility of 10% at room temperature, and (3) good oxidation and corrosion resistance at 1,033 K. The research yielded many outstanding research results, including (1) impurity-diffusion coefficients in {alpha} Fe have been calculated bymore » first principles for a variety of solute species; (2) the precipitates were characterized by the transmission-electron microscopy (TEM) and analytical-electron microscopy (AEM), and the elemental partitioning has been determined; (3) a bending ductility of more than 5% has been achieved in the unrolled materials; and (4) optimal compositions with minimal secondary creep rates at 973 K have been determined. Impurity diffusivities in {alpha} Fe have been calculated within the formalisms of a harmonic transition-state theory and Le Claire nine-frequency model for vacancy-mediated diffusion. Calculated diffusion coefficients for Mo and W impurities are comparable to or larger than that for Fe self-diffusion. Calculated activation energies for Ta and Hf impurities suggest that these solutes should display impurity-diffusion coefficients larger than that for self-diffusion in the body-centered cubic Fe. Preliminary mechanical-property studies identified the alloy Fe-6.5Al-10Ni-10Cr-3.4Mo-0.25Zr-0.005B (FBB-8) in weight percent (wt.%) for detailed investigations. This alloy shows precipitation of NiAl particles with an average diameter of 130 nm. In conjunction with the computational alloy design, selected experiments are performed to investigate the effect of the Al content on the ductility and creep of prototype Fe-Ni-Cr-Al-Mo alloys. Three-point-bending experiments show that alloys containing more than 5 wt.% Al exhibit poor ductility (< 2%) at room temperature, and their fracture mode is predominantly of a cleavage type. Two major factors governing the poor ductility are (1) the volume fraction of NiAl-type precipitates, and (2) the Al content in the {alpha}-Fe matrix. A bend ductility of more than 5% can be achieved by lowering the Al concentration to 3 wt.% in the alloy. The alloy containing about 6.5 wt.% Al is found to have an optimal combination of hardness, ductility, and minimal creep rate at 973 K. A high volume fraction of precipitates is responsible for the good creep resistance by effectively resisting the dislocation motion through Orowan-bowing and dislocation-climb mechanisms. The effects of stress on the creep rate have been studied. With the threshold-stress compensation, the stress exponent is determined to be 4, indicating power-law dislocation creep. The threshold stress is in the range of 40-53 MPa. The addition of W can significantly reduce the secondary creep rates. Compared to other candidates for steam-turbine applications, FBB-8 does not show superior creep resistance at high stresses (> 100 MPa), but exhibit superior creep resistance at low stresses (< 60 MPa).« less

Analysis of Flowfields over Four-Engine DC-X Rockets

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Cornelison, Joni

1996-01-01

The objective of this study is to validate a computational methodology for the aerodynamic performance of an advanced conical launch vehicle configuration. The computational methodology is based on a three-dimensional, viscous flow, pressure-based computational fluid dynamics formulation. Both wind-tunnel and ascent flight-test data are used for validation. Emphasis is placed on multiple-engine power-on effects. Computational characterization of the base drag in the critical subsonic regime is the focus of the validation effort; until recently, almost no multiple-engine data existed for a conical launch vehicle configuration. Parametric studies using high-order difference schemes are performed for the cold-flow tests, whereas grid studies are conducted for the flight tests. The computed vehicle axial force coefficients, forebody, aftbody, and base surface pressures compare favorably with those of tests. The results demonstrate that with adequate grid density and proper distribution, a high-order difference scheme, finite rate afterburning kinetics to model the plume chemistry, and a suitable turbulence model to describe separated flows, plume/air mixing, and boundary layers, computational fluid dynamics is a tool that can be used to predict the low-speed aerodynamic performance for rocket design and operations.

Computational Simulations of Convergent Nozzles for the AIAA 1st Propulsion Aerodynamics Workshop

NASA Technical Reports Server (NTRS)

Dippold, Vance F., III

2014-01-01

Computational Fluid Dynamics (CFD) simulations were completed for a series of convergent nozzles in participation of the American Institute of Aeronautics and Astronautics (AIAA) 1st Propulsion Aerodynamics Workshop. The simulations were performed using the Wind-US flow solver. Discharge and thrust coefficients were computed for four axisymmetric nozzles with nozzle pressure ratios (NPR) ranging from 1.4 to 7.0. The computed discharge coefficients showed excellent agreement with available experimental data; the computed thrust coefficients captured trends observed in the experimental data, but over-predicted the thrust coefficient by 0.25 to 1.0 percent. Sonic lines were computed for cases with NPR >= 2.0 and agreed well with experimental data for NPR >= 2.5. Simulations were also performed for a 25 deg. conic nozzle bifurcated by a flat plate at NPR = 4.0. The jet plume shock structure was compared with and without the splitter plate to the experimental data. The Wind-US simulations predicted the shock structure well, though lack of grid resolution in the plume reduced the sharpness of the shock waves. Unsteady Reynolds-Averaged Navier-Stokes (URANS) simulations and Detached Eddy Simulations (DES) were performed at NPR = 1.6 for the 25 deg conic nozzle with splitter plate. The simulations predicted vortex shedding from the trailing edge of the splitter plate. However, the vortices of URANS and DES solutions appeared to dissipate earlier than observed experimentally. It is believed that a lack of grid resolution in the region of the vortex shedding may have caused the vortices to break down too soon

An ABC estimate of pedigree error rate: application in dog, sheep and cattle breeds.

PubMed

Leroy, G; Danchin-Burge, C; Palhiere, I; Baumung, R; Fritz, S; Mériaux, J C; Gautier, M

2012-06-01

On the basis of correlations between pairwise individual genealogical kinship coefficients and allele sharing distances computed from genotyping data, we propose an approximate Bayesian computation (ABC) approach to assess pedigree file reliability through gene-dropping simulations. We explore the features of the method using simulated data sets and show precision increases with the number of markers. An application is further made with five dog breeds, four sheep breeds and one cattle breed raised in France and displaying various characteristics and population sizes, using microsatellite or SNP markers. Depending on the breeds, pedigree error estimations range between 1% and 9% in dog breeds, 1% and 10% in sheep breeds and 4% in cattle breeds. © 2011 The Authors, Animal Genetics © 2011 Stichting International Foundation for Animal Genetics.

A unified framework for heat and mass transport at the atomic scale

NASA Astrophysics Data System (ADS)

Ponga, Mauricio; Sun, Dingyi

2018-04-01

We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates between particles without the need to evaluate operators. We exploit this advantage and apply the model to simulate transport phenomena at the nanoscale. We demonstrate that, when calibrated to experimentally-measured transport coefficients, the model can accurately predict transient and steady state temperature and concentration profiles even in scenarios where the length of the device is comparable to the mean free path of the carriers. Through several example applications, we demonstrate the validity of our model for all classes of materials, including ones that, until now, would have been outside the domain of computational feasibility.

SCI model structure determination program (OSR) user's guide. [optimal subset regression

NASA Technical Reports Server (NTRS)

1979-01-01

The computer program, OSR (Optimal Subset Regression) which estimates models for rotorcraft body and rotor force and moment coefficients is described. The technique used is based on the subset regression algorithm. Given time histories of aerodynamic coefficients, aerodynamic variables, and control inputs, the program computes correlation between various time histories. The model structure determination is based on these correlations. Inputs and outputs of the program are given.

Computational prediction of ionic liquid 1-octanol/water partition coefficients.

PubMed

Kamath, Ganesh; Bhatnagar, Navendu; Baker, Gary A; Baker, Sheila N; Potoff, Jeffrey J

2012-04-07

Wet 1-octanol/water partition coefficients (log K(ow)) predicted for imidazolium-based ionic liquids using adaptive bias force-molecular dynamics (ABF-MD) simulations lie in excellent agreement with experimental values. These encouraging results suggest prospects for this computational tool in the a priori prediction of log K(ow) values of ionic liquids broadly with possible screening implications as well (e.g., prediction of CO(2)-philic ionic liquids).

Parameters and computer software for the evaluation of mass attenuation and mass energy-absorption coefficients for body tissues and substitutes.

PubMed

Okunade, Akintunde A

2007-07-01

The mass attenuation and energy-absorption coefficients (radiation interaction data), which are widely used in the shielding and dosimetry of X-rays used for medical diagnostic and orthovoltage therapeutic procedures, are strongly dependent on the energy of photons, elements and percentage by weight of elements in body tissues and substitutes. Significant disparities exist in the values of percentage by weight of elements reported in literature for body tissues and substitutes for individuals of different ages, genders and states of health. Often, interested parties are in need of these radiation interaction data for body tissues or substitutes with percentage by weight of elements and intermediate energies that are not tabulated in literature. To provide for the use of more precise values of these radiation interaction data, parameters and computer programs, MUA_T and MUEN_T are presented for the computation of mass attenuation and energy-absorption coefficients for body tissues and substitutes of arbitrary percentage-by-weight elemental composition and photon energy ranging between 1 keV (or k-edge) and 400 keV. Results are presented, which show that the values of mass attenuation and energy-absorption coefficients obtained from computer programs are in good agreement with those reported in literature.

The impact of computer use on therapeutic alliance and continuance in care during the mental health intake.

PubMed

Rosen, Daniel C; Nakash, Ora; Alegría, Margarita

2016-03-01

Advances in information technology within clinical practice have rapidly expanded over recent years. Despite the documented benefits of using electronic health records, which often necessitate computer use during the clinical encounter, little is known about the impact of computer use during the mental health visit and its effect on the quality of the therapeutic alliance. We investigated the association between computer use and quality of the working alliance and continuance in care in 104 naturalistic mental health intake sessions. Data were collected from 8 safety-net outpatient clinics in the Northeast offering mental health services to a diverse client population. All intakes were video recorded. Use of computer during the intake session was ascertained directly from the recording of the session (n = 22; 22.15% of intakes). Working alliance was assessed from the session videotapes by independent reliable coders, using the Working Alliance Inventory, Observer Form-bond scale. Therapist computer use was significantly associated with the quality of the observer-rated therapeutic alliance (Coefficient = -6.29, SE = 2.2, p < .01; Cohen's effect size of d = -0.76), and client's continuance in care (Odds ratio = .11, CI = 0.03-0.38; p < .001). The quality of the observer-rated working alliance and client's continuance in care were significantly lower in intakes in which the therapist used a computer during the session. Findings indicate a cautionary call in advancing computer use within the mental health intake, and demonstrate the need for future research to identify the specific behaviors that promote or hinder a strong working alliance within the context of psychotherapy in the technological era. (c) 2016 APA, all rights reserved).

Improving gross count gamma-ray logging in uranium mining with the NGRS probe

NASA Astrophysics Data System (ADS)

Carasco, C.; Pérot, B.; Ma, J.-L.; Toubon, H.; Dubille-Auchère, A.

2018-01-01

AREVA Mines and the Nuclear Measurement Laboratory of CEA Cadarache are collaborating to improve the sensitivity and precision of uranium concentration measurement by means of gamma ray logging. The determination of uranium concentration in boreholes is performed with the Natural Gamma Ray Sonde (NGRS) based on a NaI(Tl) scintillation detector. The total gamma count rate is converted into uranium concentration using a calibration coefficient measured in concrete blocks with known uranium concentration in the AREVA Mines calibration facility located in Bessines, France. Until now, to take into account gamma attenuation in a variety of boreholes diameters, tubing materials, diameters and thicknesses, filling fluid densities and compositions, a semi-empirical formula was used to correct the calibration coefficient measured in Bessines facility. In this work, we propose to use Monte Carlo simulations to improve gamma attenuation corrections. To this purpose, the NGRS probe and the calibration measurements in the standard concrete blocks have been modeled with MCNP computer code. The calibration coefficient determined by simulation, 5.3 s-1.ppmU-1 ± 10%, is in good agreement with the one measured in Bessines, 5.2 s-1.ppmU-1. Based on the validated MCNP model, several parametric studies have been performed. For instance, the rock density and chemical composition proved to have a limited impact on the calibration coefficient. However, gamma self-absorption in uranium leads to a nonlinear relationship between count rate and uranium concentration beyond approximately 1% of uranium weight fraction, the underestimation of the uranium content reaching more than a factor 2.5 for a 50 % uranium weight fraction. Next steps will concern parametric studies with different tubing materials, diameters and thicknesses, as well as different borehole filling fluids representative of real measurement conditions.

A boundary integral method for numerical computation of radar cross section of 3D targets using hybrid BEM/FEM with edge elements

NASA Astrophysics Data System (ADS)

Dodig, H.

2017-11-01

This contribution presents the boundary integral formulation for numerical computation of time-harmonic radar cross section for 3D targets. Method relies on hybrid edge element BEM/FEM to compute near field edge element coefficients that are associated with near electric and magnetic fields at the boundary of the computational domain. Special boundary integral formulation is presented that computes radar cross section directly from these edge element coefficients. Consequently, there is no need for near-to-far field transformation (NTFFT) which is common step in RCS computations. By the end of the paper it is demonstrated that the formulation yields accurate results for canonical models such as spheres, cubes, cones and pyramids. Method has demonstrated accuracy even in the case of dielectrically coated PEC sphere at interior resonance frequency which is common problem for computational electromagnetic codes.

Resonant structure of low-energy H3+ dissociative recombination

NASA Astrophysics Data System (ADS)

Petrignani, Annemieke; Altevogt, Simon; Berg, Max H.; Bing, Dennis; Grieser, Manfred; Hoffmann, Jens; Jordon-Thaden, Brandon; Krantz, Claude; Mendes, Mario B.; Novotný, Oldřich; Novotny, Steffen; Orlov, Dmitry A.; Repnow, Roland; Sorg, Tobias; Stützel, Julia; Wolf, Andreas; Buhr, Henrik; Kreckel, Holger; Kokoouline, Viatcheslav; Greene, Chris H.

2011-03-01

High-resolution dissociative recombination rate coefficients of rotationally cool and hot H3+ in the vibrational ground state have been measured with a 22-pole trap setup and a Penning ion source, respectively, at the ion storage-ring TSR. The experimental results are compared with theoretical calculations to explore the dependence of the rate coefficient on ion temperature and to study the contributions of different symmetries to probe the rich predicted resonance spectrum. The kinetic energy release was investigated by fragment imaging to derive internal temperatures of the stored parent ions under differing experimental conditions. A systematic experimental assessment of heating effects is performed which, together with a survey of other recent storage-ring data, suggests that the present rotationally cool rate-coefficient measurement was performed at 380-130+50 K and that this is the lowest rotational temperature so far realized in storage-ring rate-coefficient measurements on H3+. This partially supports the theoretical suggestion that temperatures higher than assumed in earlier experiments are the main cause for the large gap between the experimental and the theoretical rate coefficients. For the rotationally hot rate-coefficient measurement a temperature of below 3250 K is derived. From these higher-temperature results it is found that increasing the rotational ion temperature in the calculations cannot fully close the gap between the theoretical and the experimental rate coefficients.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

DOE PAGES

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-24

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations.

PubMed

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J

2018-04-28

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s -1 ) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

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

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

NASA Astrophysics Data System (ADS)

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-01

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

GASP- General Aviation Synthesis Program. Volume 3: Aerodynamics

NASA Technical Reports Server (NTRS)

Hague, D.

1978-01-01

Aerodynamics calculations are treated in routines which concern moments as they vary with flight conditions and attitude. The subroutines discussed: (1) compute component equivalent flat plate and wetted areas and profile drag; (2) print and plot low and high speed drag polars; (3) determine life coefficient or angle of attack; (4) determine drag coefficient; (5) determine maximum lift coefficient and drag increment for various flap types and flap settings; and (6) determine required lift coefficient and drag coefficient in cruise flight.

Eikonalization of conformal blocks

DOE PAGES

Fitzpatrick, A. Liam; Kaplan, Jared; Walters, Matthew T.; ...

2015-09-03

Classical field configurations such as the Coulomb potential and Schwarzschild solution are built from the t-channel exchange of many light degrees of freedom. We study the CFT analog of this phenomenon, which we term the 'eikonalization' of conformal blocks. We show that when an operator T appears in the OPE Ο(x)Ο(0), then the large spin Fock space states [TT···T] ℓ also appear in this OPE with a computable coefficient. The sum over the exchange of these Fock space states in an correlator build the classical 'T field' in the dual AdS description. In some limits the sum of all Fockmore » space exchanges can be represented as the exponential of a single T exchange in the 4-pt correlator of O. Our results should be useful for systematizing 1/ℓ perturbation theory in general CFTs and simplifying the computation of large spin OPE coefficients. As examples we obtain the leading log ℓ dependence of Fock space conformal block coefficients, and we directly compute the OPE coefficients of the simplest ‘triple-trace’ operators.« less

Ablation, Thermal Response, and Chemistry Program for Analysis of Thermal Protection Systems

NASA Technical Reports Server (NTRS)

Milos, Frank S.; Chen, Yih-Kanq

2010-01-01

In previous work, the authors documented the Multicomponent Ablation Thermochemistry (MAT) and Fully Implicit Ablation and Thermal response (FIAT) programs. In this work, key features from MAT and FIAT were combined to create the new Fully Implicit Ablation, Thermal response, and Chemistry (FIATC) program. FIATC is fully compatible with FIAT (version 2.5) but has expanded capabilities to compute the multispecies surface chemistry and ablation rate as part of the surface energy balance. This new methodology eliminates B' tables, provides blown species fractions as a function of time, and enables calculations that would otherwise be impractical (e.g. 4+ dimensional tables) such as pyrolysis and ablation with kinetic rates or unequal diffusion coefficients. Equations and solution procedures are presented, then representative calculations of equilibrium and finite-rate ablation in flight and ground-test environments are discussed.

Energetic Metastable Oxygen and Nitrogen Atoms in the Terrestrial Atmosphere

NASA Technical Reports Server (NTRS)

Kharchenko, Vasili

2004-01-01

We have investigated the impact of hot metastable oxygen atoms on the product yields and rate coefficients of atmospheric reactions involving O( (sup 1)D). The contribution of the metastable oxygen atoms to the thermal balance of the terrestrial atmosphere between 50 and 200 km has been determined. We found that the presence of hot O((sup l)D) atoms in the mesosphere and lower thermosphere significantly increases the production rate of the rotationally-vibrationally excited NO molecules. The computed yield of the NO molecules in N2O+ O((sup 1)D) atmospheric collisions, involving non-Maxwellian distributions of the metastable oxygen atoms, is more than two times larger than the NO-yield at a thermal equilibrium. The calculated non-equilibrium rate and yield functions are important for ozone and nitrous oxide modeling in the stratosphere, mesosphere and lower thermosphere.

Radiation effects in silicon and gallium arsenide solar cells using isotropic and normally incident radiation

NASA Technical Reports Server (NTRS)

Anspaugh, B. E.; Downing, R. G.

1984-01-01

Several types of silicon and gallium arsenide solar cells were irradiated with protons with energies between 50 keV and 10 MeV at both normal and isotropic incidence. Damage coefficients for maximum power relative to 10 MeV were derived for these cells for both cases of omni-directional and normal incidence. The damage coefficients for the silicon cells were found to be somewhat lower than those quoted in the Solar Cell Radiation Handbook. These values were used to compute omni-directional damage coefficients suitable for solar cells protected by coverglasses of practical thickness, which in turn were used to compute solar cell degradation in two proton-dominated orbits. In spite of the difference in the low energy proton damage coefficients, the difference between the handbook prediction and the prediction using the newly derived values was negligible. Damage coefficients for GaAs solar cells for short circuit current, open circuit voltage, and maximum power were also computed relative to 10 MeV protons. They were used to predict cell degradation in the same two orbits and in a 5600 nmi orbit. Results show the performance of the GaAs solar cells in these orbits to be superior to that of the Si cells.

FUN3D Analyses in Support of the Second Aeroelastic Prediction Workshop

NASA Technical Reports Server (NTRS)

Chwalowski, Pawel; Heeg, Jennifer

2016-01-01

This paper presents the computational aeroelastic results generated in support of the second Aeroelastic Prediction Workshop for the Benchmark Supercritical Wing (BSCW) configurations and compares them to the experimental data. The computational results are obtained using FUN3D, an unstructured grid Reynolds- Averaged Navier-Stokes solver developed at NASA Langley Research Center. The analysis results include aerodynamic coefficients and surface pressures obtained for steady-state, static aeroelastic equilibrium, and unsteady flow due to a pitching wing or flutter prediction. Frequency response functions of the pressure coefficients with respect to the angular displacement are computed and compared with the experimental data. The effects of spatial and temporal convergence on the computational results are examined.

Parallel computation using boundary elements in solid mechanics

NASA Technical Reports Server (NTRS)

Chien, L. S.; Sun, C. T.

1990-01-01

The inherent parallelism of the boundary element method is shown. The boundary element is formulated by assuming the linear variation of displacements and tractions within a line element. Moreover, MACSYMA symbolic program is employed to obtain the analytical results for influence coefficients. Three computational components are parallelized in this method to show the speedup and efficiency in computation. The global coefficient matrix is first formed concurrently. Then, the parallel Gaussian elimination solution scheme is applied to solve the resulting system of equations. Finally, and more importantly, the domain solutions of a given boundary value problem are calculated simultaneously. The linear speedups and high efficiencies are shown for solving a demonstrated problem on Sequent Symmetry S81 parallel computing system.

Assessment of the Maximal Split-Half Coefficient to Estimate Reliability

ERIC Educational Resources Information Center

Thompson, Barry L.; Green, Samuel B.; Yang, Yanyun

2010-01-01

The maximal split-half coefficient is computed by calculating all possible split-half reliability estimates for a scale and then choosing the maximal value as the reliability estimate. Osburn compared the maximal split-half coefficient with 10 other internal consistency estimates of reliability and concluded that it yielded the most consistently…

Confidence bounds for normal and lognormal distribution coefficients of variation

Treesearch

Steve Verrill

2003-01-01

This paper compares the so-called exact approach for obtaining confidence intervals on normal distribution coefficients of variation to approximate methods. Approximate approaches were found to perform less well than the exact approach for large coefficients of variation and small sample sizes. Web-based computer programs are described for calculating confidence...

Estimating the Diffusion Coefficients of Sugars Using Diffusion Experiments in Agar-Gel and Computer Simulations.

PubMed

Miyamoto, Shuichi; Atsuyama, Kenji; Ekino, Keisuke; Shin, Takashi

2018-01-01

The isolation of useful microbes is one of the traditional approaches for the lead generation in drug discovery. As an effective technique for microbe isolation, we recently developed a multidimensional diffusion-based gradient culture system of microbes. In order to enhance the utility of the system, it is favorable to have diffusion coefficients of nutrients such as sugars in the culture medium beforehand. We have, therefore, built a simple and convenient experimental system that uses agar-gel to observe diffusion. Next, we performed computer simulations-based on random-walk concepts-of the experimental diffusion system and derived correlation formulas that relate observable diffusion data to diffusion coefficients. Finally, we applied these correlation formulas to our experimentally-determined diffusion data to estimate the diffusion coefficients of sugars. Our values for these coefficients agree reasonably well with values published in the literature. The effectiveness of our simple technique, which has elucidated the diffusion coefficients of some molecules which are rarely reported (e.g., galactose, trehalose, and glycerol) is demonstrated by the strong correspondence between the literature values and those obtained in our experiments.

ONEGUN: an interior ballistics code for closed breech guns

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

Reis, G.E.

1982-07-01

This program computes the gun and projectile motion and the gas thermodynamic properties (the internal ballistics) of a closed breech gun. Heat losses and friction losses are taken into account. A dual grain charge can be used. The inputs required are the usual propellant characteristics (density, impetus, gamma, burn rate coefficient and exponent, grain geometry, covolume and isochoric flame temperature). The gun characteristics (chamber volume and length, rifle twist rate, bore diameter, gun weight and start pressure) and the projectile characteristics (projectile weight, radius of gyration and start pressure). The output consists of the motion (displacement, velocity, and acceleration) ofmore » both the projectile and the recoiling gun and the gas pressures and temperature, all as a function of time.« less

CINE: Comet INfrared Excitation

NASA Astrophysics Data System (ADS)

de Val-Borro, Miguel; Cordiner, Martin A.; Milam, Stefanie N.; Charnley, Steven B.

2017-08-01

CINE calculates infrared pumping efficiencies that can be applied to the most common molecules found in cometary comae such as water, hydrogen cyanide or methanol. One of the main mechanisms for molecular excitation in comets is the fluorescence by the solar radiation followed by radiative decay to the ground vibrational state. This command-line tool calculates the effective pumping rates for rotational levels in the ground vibrational state scaled by the heliocentric distance of the comet. Fluorescence coefficients are useful for modeling rotational emission lines observed in cometary spectra at sub-millimeter wavelengths. Combined with computational methods to solve the radiative transfer equations based, e.g., on the Monte Carlo algorithm, this model can retrieve production rates and rotational temperatures from the observed emission spectrum.

Theoretical study of ArH+ dissociative recombination and electron-impact vibrational excitation

NASA Astrophysics Data System (ADS)

Abdoulanziz, A.; Colboc, F.; Little, D. A.; Moulane, Y.; Mezei, J. Zs; Roueff, E.; Tennyson, J.; Schneider, I. F.; Laporta, V.

2018-06-01

Cross sections are presented for dissociative recombination and electron-impact vibrational excitation of the ArH+ molecular ion at electron energies appropriate for the interstellar environment. The R-matrix method is employed to determine the molecular structure data, i.e. the position and width of the resonance states. The cross sections and the corresponding Maxwellian rate coefficients are computed using a method based on the Multichannel Quantum Defect Theory. The main result of the paper is the very low dissociative recombination rate found at temperatures below 1000K. This is in agreement with the previous upper limit measurement in merged beams and offers a realistic explanation to the presence of ArH+ in exotic interstellar conditions.

Challenge of assessing symptoms in seriously ill intensive care unit patients: can proxy reporters help?

PubMed

Puntillo, Kathleen A; Neuhaus, John; Arai, Shoshana; Paul, Steven M; Gropper, Michael A; Cohen, Neal H; Miaskowski, Christine

2012-10-01

Determine levels of agreement among intensive care unit patients and their family members, nurses, and physicians (proxies) regarding patients' symptoms and compare levels of mean intensity (i.e., the magnitude of a symptom sensation) and distress (i.e., the degree of emotionality that a symptom engenders) of symptoms among patients and proxy reporters. Prospective study of proxy reporters of symptoms in seriously ill patients. Two intensive care units in a tertiary medical center in the Western United States. Two hundred and forty-five intensive care unit patients, 243 family members, 103 nurses, and 92 physicians. None. On the basis of the magnitude of intraclass correlation coefficients, where coefficients from .35 to .78 are considered to be appropriately robust, correlation coefficients between patients' and family members' ratings met this criterion (≥.35) for intensity in six of ten symptoms. No intensity ratings between patients and nurses had intraclass correlation coefficients >.32. Three symptoms had intensity correlation coefficients of ≥.36 between patients' and physicians' ratings. Correlation coefficients between patients and family members were >.40 for five symptom-distress ratings. No symptoms had distress correlation coefficients of ≥.28 between patients' and nurses' ratings. Two symptoms had symptom-distress correlation coefficients between patients' and physicians' ratings at >.39. Family members, nurses, and physicians reported higher symptom-intensity scores than patients did for 80%, 60%, and 60% of the symptoms, respectively. Family members, nurses, and physicians reported higher symptom-distress scores than patients did for 90%, 70%, and 80% of the symptoms, respectively. Patient-family intraclass correlation coefficients were sufficiently close for us to consider using family members to help assess intensive care unit patients' symptoms. Relatively low intraclass correlation coefficients between intensive care unit clinicians' and patients' symptom ratings indicate that some proxy raters overestimate whereas others underestimate patients' symptoms. Proxy overestimation of patients' symptom scores warrants further study because this may influence decisions about treating patients' symptoms.

Rate Coefficient Measurements of the Reaction CH3 + O2 = CH3O + O

NASA Technical Reports Server (NTRS)

Hwang, S. M.; Ryu, Si-Ok; DeWitt, K. J.; Rabinowitz, M. J.

1999-01-01

Rate coefficients for the reaction CH3 + O2 = CH3O + O were measured behind reflected shock waves in a series of lean CH4-O2-Ar mixtures using hydroxyl and methyl radical diagnostics. The rate coefficients are well represented by an Arrhenius expression given as k = (1.60(sup +0.67, sub -0.47 ) x 10(exp 13) e(-15813 +/- 587 K/T)/cubic cm.mol.s. This expression, which is valid in the temperature range 1575-1822 K, supports the downward trend in the rate coefficients that has been reported in recent determinations. All measurements to date, including the present study, have been to some extent affected by secondary reactions. The complications due to secondary reactions, choice of thermochemical data, and shock-boundary layer interactions that affect the determination of the rate coefficients are examined.

A PCA-Based method for determining craniofacial relationship and sexual dimorphism of facial shapes.

PubMed

Shui, Wuyang; Zhou, Mingquan; Maddock, Steve; He, Taiping; Wang, Xingce; Deng, Qingqiong

2017-11-01

Previous studies have used principal component analysis (PCA) to investigate the craniofacial relationship, as well as sex determination using facial factors. However, few studies have investigated the extent to which the choice of principal components (PCs) affects the analysis of craniofacial relationship and sexual dimorphism. In this paper, we propose a PCA-based method for visual and quantitative analysis, using 140 samples of 3D heads (70 male and 70 female), produced from computed tomography (CT) images. There are two parts to the method. First, skull and facial landmarks are manually marked to guide the model's registration so that dense corresponding vertices occupy the same relative position in every sample. Statistical shape spaces of the skull and face in dense corresponding vertices are constructed using PCA. Variations in these vertices, captured in every principal component (PC), are visualized to observe shape variability. The correlations of skull- and face-based PC scores are analysed, and linear regression is used to fit the craniofacial relationship. We compute the PC coefficients of a face based on this craniofacial relationship and the PC scores of a skull, and apply the coefficients to estimate a 3D face for the skull. To evaluate the accuracy of the computed craniofacial relationship, the mean and standard deviation of every vertex between the two models are computed, where these models are reconstructed using real PC scores and coefficients. Second, each PC in facial space is analysed for sex determination, for which support vector machines (SVMs) are used. We examined the correlation between PCs and sex, and explored the extent to which the choice of PCs affects the expression of sexual dimorphism. Our results suggest that skull- and face-based PCs can be used to describe the craniofacial relationship and that the accuracy of the method can be improved by using an increased number of face-based PCs. The results show that the accuracy of the sex classification is related to the choice of PCs. The highest sex classification rate is 91.43% using our method. Copyright © 2017 Elsevier Ltd. All rights reserved.

An Empirical Method Permitting Rapid Determination of the Area, Rate and Distribution of Water-Drop Impingement on an Airfoil of Arbitrary Section at Subsonic Speeds

NASA Technical Reports Server (NTRS)

Bergrun, N. R.

1951-01-01

An empirical method for the determination of the area, rate, and distribution of water-drop impingement on airfoils of arbitrary section is presented. The procedure represents an initial step toward the development of a method which is generally applicable in the design of thermal ice-prevention equipment for airplane wing and tail surfaces. Results given by the proposed empirical method are expected to be sufficiently accurate for the purpose of heated-wing design, and can be obtained from a few numerical computations once the velocity distribution over the airfoil has been determined. The empirical method presented for incompressible flow is based on results of extensive water-drop. trajectory computations for five airfoil cases which consisted of 15-percent-thick airfoils encompassing a moderate lift-coefficient range. The differential equations pertaining to the paths of the drops were solved by a differential analyzer. The method developed for incompressible flow is extended to the calculation of area and rate of impingement on straight wings in subsonic compressible flow to indicate the probable effects of compressibility for airfoils at low subsonic Mach numbers.

Computational model to investigate the relative contributions of different neuromuscular properties of tibialis anterior on force generated during ankle dorsiflexion.

PubMed

Siddiqi, Ariba; Poosapadi Arjunan, Sridhar; Kumar, Dinesh Kant

2018-01-16

This study describes a new model of the force generated by tibialis anterior muscle with three new features: single-fiber action potential, twitch force, and pennation angle. This model was used to investigate the relative effects and interaction of ten age-associated neuromuscular parameters. Regression analysis (significance level of 0.05) between the neuromuscular properties and corresponding simulated force produced at the footplate was performed. Standardized slope coefficients were computed to rank the effect of the parameters. The results show that reduction in the average firing rate is the reason for the sharp decline in the force and other factors, such as number of muscle fibers, specific force, pennation angle, and innervation ratio. The fast fiber ratio affects the simulated force through two significant interactions. This study has ranked the individual contributions of the neuromuscular factors to muscle strength decline of the TA and identified firing rate decline as the biggest cause followed by decrease in muscle fiber number and specific force. The strategy for strength preservation for the elderly should focus on improving firing rate. Graphical abstract Neuromuscular properties of Tibialis Anterior on force generated during ankle dorsiflexion.

Semiempirical method of determining flow coefficients for pitot rake mass flow rate measurements

NASA Technical Reports Server (NTRS)

Trefny, C. J.

1985-01-01

Flow coefficients applicable to area-weighted pitot rake mass flow rate measurements are presented for fully developed, turbulent flow in an annulus. A turbulent velocity profile is generated semiempirically for a given annulus hub-to-tip radius ratio and integrated numerically to determine the ideal mass flow rate. The calculated velocities at each probe location are then summed, and the flow rate as indicated by the rake is obtained. The flow coefficient to be used with the particular rake geometry is subsequently obtained by dividing the ideal flow rate by the rake-indicated flow rate. Flow coefficients ranged from 0.903 for one probe placed at a radius dividing two equal areas to 0.984 for a 10-probe area-weighted rake. Flow coefficients were not a strong function of annulus hub-to-tip radius ratio for rakes with three or more probes. The semiempirical method used to generate the turbulent velocity profiles is described in detail.

Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

NASA Technical Reports Server (NTRS)

Herbst, Eric; Defrees, D. J.; Talbi, D.; Pauzat, F.; Koch, W.

1991-01-01

The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

Evaluation of the fetal state by automatic analysis of the heart rate. 2. Deceleration areas and umbilical artery blood pH.

PubMed

Tournaire, M; Sturbois, G; Ripoche, A; Le Houezec, R; Breart, G; Chavinie, J; Sureau, C

1976-01-01

Fetal heart rate (FHR) deceleration areas were studied to obtain by objective measurement of the FHR, their prognostic value of the new-born state. 1. There is a reasonably good correlation between FHR deceleration areas and UApH (Tab. II). Such a correlation was found by SHELLEY and TIPTON [6] for the whole deceleration area, and by TOURNAIRE et al. [10] for areas divided in a slightly different way. The correlation coefficients between FHR deceleration areas and Apgar score at 1 minute are within a close range of those of the FHR deceleration area and UApH (Tab. I and II). 2. According to the time relationship between deceleration areas and uterine contractions the best correlation coefficient was obtained surprisingly for total, followed by residual and then simultaneous areas. These results agree with those of SHELLEY and TIPTON [6] suggesting that in practice a simple measurement of the whole deceleration area, regardless of the uterine contractions is a sufficient method in evaluating FHR patterns. 3. The special purpose computer built by the BAUDELOCQUE research group can be used on-line, thus in clinical practice. It was not the case for the manual method [4] or the method using a large programmed computer [10]. 4 The evaluation of deceleration areas appears to have several advantages: 1. It provides objective measurements. 2. The unit used is independant of factors such as display speed or scale of the strip-chart. 3. The data is reduced: A few numbers replace the long descriptions of the usual clinical classifications.

Image matrix processor for fast multi-dimensional computations

DOEpatents

Roberson, G.P.; Skeate, M.F.

1996-10-15

An apparatus for multi-dimensional computation is disclosed which comprises a computation engine, including a plurality of processing modules. The processing modules are configured in parallel and compute respective contributions to a computed multi-dimensional image of respective two dimensional data sets. A high-speed, parallel access storage system is provided which stores the multi-dimensional data sets, and a switching circuit routes the data among the processing modules in the computation engine and the storage system. A data acquisition port receives the two dimensional data sets representing projections through an image, for reconstruction algorithms such as encountered in computerized tomography. The processing modules include a programmable local host, by which they may be configured to execute a plurality of different types of multi-dimensional algorithms. The processing modules thus include an image manipulation processor, which includes a source cache, a target cache, a coefficient table, and control software for executing image transformation routines using data in the source cache and the coefficient table and loading resulting data in the target cache. The local host processor operates to load the source cache with a two dimensional data set, loads the coefficient table, and transfers resulting data out of the target cache to the storage system, or to another destination. 10 figs.

Radial mixing in turbomachines

NASA Astrophysics Data System (ADS)

Segaert, P.; Hirsch, Ch.; Deruyck, J.

1991-03-01

A method for computing the effects of radial mixing in a turbomachinery blade row has been developed. The method fits in the framework of a quasi-3D flow computation and hence is applied in a corrective fashion to through flow distributions. The method takes into account both secondary flows and turbulent diffusion as possible sources of mixing. Secondary flow velocities determine the magnitude of the convection terms in the energy redistribution equation while a turbulent diffusion coefficient determines the magnitude of the diffusion terms. Secondary flows are computed by solving a Poisson equation for a secondary streamfunction on a transversal S3-plane, whereby the right-hand side axial vorticity is composed of different contributions, each associated to a particular flow region: inviscid core flow, end-wall boundary layers, profile boundary layers and wakes. The turbulent mixing coefficient is estimated by a semi-empirical correlation. Secondary flow theory is applied to the VUB cascade testcase and comparisons are made between the computational results and the extensive experimental data available for this testcase. This comparison shows that the secondary flow computations yield reliable predictions of the secondary flow pattern, both qualitatively and quantitatively, taking into account the limitations of the model. However, the computations show that use of a uniform mixing coefficient has to be replaced by a more sophisticated approach.

Error Estimates of the Ares I Computed Turbulent Ascent Longitudinal Aerodynamic Analysis

NASA Technical Reports Server (NTRS)

Abdol-Hamid, Khaled S.; Ghaffari, Farhad

2012-01-01

Numerical predictions of the longitudinal aerodynamic characteristics for the Ares I class of vehicles, along with the associated error estimate derived from an iterative convergence grid refinement, are presented. Computational results are based on an unstructured grid, Reynolds-averaged Navier-Stokes analysis. The validity of the approach to compute the associated error estimates, derived from a base grid to an extrapolated infinite-size grid, was first demonstrated on a sub-scaled wind tunnel model at representative ascent flow conditions for which the experimental data existed. Such analysis at the transonic flow conditions revealed a maximum deviation of about 23% between the computed longitudinal aerodynamic coefficients with the base grid and the measured data across the entire roll angles. This maximum deviation from the wind tunnel data was associated with the computed normal force coefficient at the transonic flow condition and was reduced to approximately 16% based on the infinite-size grid. However, all the computed aerodynamic coefficients with the base grid at the supersonic flow conditions showed a maximum deviation of only about 8% with that level being improved to approximately 5% for the infinite-size grid. The results and the error estimates based on the established procedure are also presented for the flight flow conditions.

Determination of friction coefficient in unconfined compression of brain tissue.

PubMed

Rashid, Badar; Destrade, Michel; Gilchrist, Michael D

2012-10-01

Unconfined compression tests are more convenient to perform on cylindrical samples of brain tissue than tensile tests in order to estimate mechanical properties of the brain tissue because they allow homogeneous deformations. The reliability of these tests depends significantly on the amount of friction generated at the specimen/platen interface. Thus, there is a crucial need to find an approximate value of the friction coefficient in order to predict a possible overestimation of stresses during unconfined compression tests. In this study, a combined experimental-computational approach was adopted to estimate the dynamic friction coefficient μ of porcine brain matter against metal platens in compressive tests. Cylindrical samples of porcine brain tissue were tested up to 30% strain at variable strain rates, both under bonded and lubricated conditions in the same controlled environment. It was established that μ was equal to 0.09±0.03, 0.18±0.04, 0.18±0.04 and 0.20±0.02 at strain rates of 1, 30, 60 and 90/s, respectively. Additional tests were also performed to analyze brain tissue under lubricated and bonded conditions, with and without initial contact of the top platen with the brain tissue, with different specimen aspect ratios and with different lubricants (Phosphate Buffer Saline (PBS), Polytetrafluoroethylene (PTFE) and Silicone). The test conditions (lubricant used, biological tissue, loading velocity) adopted in this study were similar to the studies conducted by other research groups. This study will help to understand the amount of friction generated during unconfined compression of brain tissue for strain rates of up to 90/s. Copyright © 2012 Elsevier Ltd. All rights reserved.

Temperature dependence of electron impact ionization coefficient in bulk silicon

NASA Astrophysics Data System (ADS)

Ahmed, Mowfaq Jalil

2017-09-01

This work exhibits a modified procedure to compute the electron impact ionization coefficient of silicon for temperatures between 77 and 800K and electric fields ranging from 70 to 400 kV/cm. The ionization coefficients are computed from the electron momentum distribution function through solving the Boltzmann transport equation (BTE). The arrangement is acquired by joining Legendre polynomial extension with BTE. The resulting BTE is solved by differences-differential method using MATLAB®. Six (X) equivalent ellipsoidal and non-parabolic valleys of the conduction band of silicon are taken into account. Concerning the scattering mechanisms, the interval acoustic scattering, non-polar optical scattering and II scattering are taken into consideration. This investigation showed that the ionization coefficients decrease with increasing temperature. The overall results are in good agreement with previous experimental and theoretical reported data predominantly at high electric fields.

Empirical algorithms for ocean optics parameters

NASA Astrophysics Data System (ADS)

Smart, Jeffrey H.

2007-06-01

As part of the Worldwide Ocean Optics Database (WOOD) Project, The Johns Hopkins University Applied Physics Laboratory has developed and evaluated a variety of empirical models that can predict ocean optical properties, such as profiles of the beam attenuation coefficient computed from profiles of the diffuse attenuation coefficient. In this paper, we briefly summarize published empirical optical algorithms and assess their accuracy for estimating derived profiles. We also provide new algorithms and discuss their applicability for deriving optical profiles based on data collected from a variety of locations, including the Yellow Sea, the Sea of Japan, and the North Atlantic Ocean. We show that the scattering coefficient (b) can be computed from the beam attenuation coefficient (c) to about 10% accuracy. The availability of such relatively accurate predictions is important in the many situations where the set of data is incomplete.

Effect of the computational domain size and shape on the self-diffusion coefficient in a Lennard-Jones liquid.

PubMed

Kikugawa, Gota; Ando, Shotaro; Suzuki, Jo; Naruke, Yoichi; Nakano, Takeo; Ohara, Taku

2015-01-14

In the present study, molecular dynamics (MD) simulations on the monatomic Lennard-Jones liquid in a periodic boundary system were performed in order to elucidate the effect of the computational domain size and shape on the self-diffusion coefficient measured by the system. So far, the system size dependence in cubic computational domains has been intensively investigated and these studies showed that the diffusion coefficient depends linearly on the inverse of the system size, which is theoretically predicted based on the hydrodynamic interaction. We examined the system size effect not only in the cubic cell systems but also in rectangular cell systems which were created by changing one side length of the cubic cell with the system density kept constant. As a result, the diffusion coefficient in the direction perpendicular to the long side of the rectangular cell significantly increases more or less linearly with the side length. On the other hand, the diffusion coefficient in the direction along the long side is almost constant or slightly decreases. Consequently, anisotropy of the diffusion coefficient emerges in a rectangular cell with periodic boundary conditions even in a bulk liquid simulation. This unexpected result is of critical importance because rectangular fluid systems confined in nanospace, which are present in realistic nanoscale technologies, have been widely studied in recent MD simulations. In order to elucidate the underlying mechanism for this serious system shape effect on the diffusion property, the correlation structures of particle velocities were examined.

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients. Revised

NASA Technical Reports Server (NTRS)

Zehe, Michael J.; Gordon, Sanford; McBride, Bonnie J.

2002-01-01

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

CAP: A Computer Code for Generating Tabular Thermodynamic Functions from NASA Lewis Coefficients

NASA Technical Reports Server (NTRS)

Zehe, Michael J.; Gordon, Sanford; McBride, Bonnie J.

2001-01-01

For several decades the NASA Glenn Research Center has been providing a file of thermodynamic data for use in several computer programs. These data are in the form of least-squares coefficients that have been calculated from tabular thermodynamic data by means of the NASA Properties and Coefficients (PAC) program. The source thermodynamic data are obtained from the literature or from standard compilations. Most gas-phase thermodynamic functions are calculated by the authors from molecular constant data using ideal gas partition functions. The Coefficients and Properties (CAP) program described in this report permits the generation of tabulated thermodynamic functions from the NASA least-squares coefficients. CAP provides considerable flexibility in the output format, the number of temperatures to be tabulated, and the energy units of the calculated properties. This report provides a detailed description of input preparation, examples of input and output for several species, and a listing of all species in the current NASA Glenn thermodynamic data file.

The effects of induced oblique astigmatism on symptoms and reading performance while viewing a computer screen.

PubMed

Rosenfield, Mark; Hue, Jennifer E; Huang, Rae R; Bababekova, Yuliya

2012-03-01

Computer vision syndrome (CVS) is a complex of eye and vision problems related to computer use which has been reported in up to 90% of computer users. Ocular symptoms may include asthenopia, accommodative and vergence difficulties and dry eye. Previous studies have reported that uncorrected astigmatism may have a significant impact on symptoms of CVS. However, its effect on task performance is unclear. This study recorded symptoms after a 10 min period of reading from a computer monitor either through the habitual distance refractive correction or with a supplementary -1.00 or -2.00D oblique cylinder added over these lenses in 12 young, visually-normal subjects. Additionally, the distance correction condition was repeated to assess the repeatability of the symptom questionnaire. Subjects' reading speed and accuracy were monitored during the course of the 10 min trial. There was no significant difference in reading rate or the number of errors between the three astigmatic conditions. However, a significant change in symptoms was reported with the median total symptom scores for the 0, 1 and 2D astigmatic conditions being 2.0, 6.5 and 40.0, respectively (p < 0.0001). Further, the repeatability coefficient of the total symptom score following the repeated zero astigmatism condition was ± 13.46. The presence of induced astigmatism produced a significant increase in post-task symptoms but did not affect reading rate or the number of reading errors. The correction of small astigmatic refractive errors may be important in optimizing patient comfort during computer operation. Ophthalmic & Physiological Optics © 2011 The College of Optometrists.

A reliable and valid questionnaire was developed to measure computer vision syndrome at the workplace.

PubMed

Seguí, María del Mar; Cabrero-García, Julio; Crespo, Ana; Verdú, José; Ronda, Elena

2015-06-01

To design and validate a questionnaire to measure visual symptoms related to exposure to computers in the workplace. Our computer vision syndrome questionnaire (CVS-Q) was based on a literature review and validated through discussion with experts and performance of a pretest, pilot test, and retest. Content validity was evaluated by occupational health, optometry, and ophthalmology experts. Rasch analysis was used in the psychometric evaluation of the questionnaire. Criterion validity was determined by calculating the sensitivity and specificity, receiver operator characteristic curve, and cutoff point. Test-retest repeatability was tested using the intraclass correlation coefficient (ICC) and concordance by Cohen's kappa (κ). The CVS-Q was developed with wide consensus among experts and was well accepted by the target group. It assesses the frequency and intensity of 16 symptoms using a single rating scale (symptom severity) that fits the Rasch rating scale model well. The questionnaire has sensitivity and specificity over 70% and achieved good test-retest repeatability both for the scores obtained [ICC = 0.802; 95% confidence interval (CI): 0.673, 0.884] and CVS classification (κ = 0.612; 95% CI: 0.384, 0.839). The CVS-Q has acceptable psychometric properties, making it a valid and reliable tool to control the visual health of computer workers, and can potentially be used in clinical trials and outcome research. Copyright © 2015 Elsevier Inc. All rights reserved.

The Digital Shoreline Analysis System (DSAS) Version 4.0 - An ArcGIS extension for calculating shoreline change

USGS Publications Warehouse

Thieler, E. Robert; Himmelstoss, Emily A.; Zichichi, Jessica L.; Ergul, Ayhan

2009-01-01

The Digital Shoreline Analysis System (DSAS) version 4.0 is a software extension to ESRI ArcGIS v.9.2 and above that enables a user to calculate shoreline rate-of-change statistics from multiple historic shoreline positions. A user-friendly interface of simple buttons and menus guides the user through the major steps of shoreline change analysis. Components of the extension and user guide include (1) instruction on the proper way to define a reference baseline for measurements, (2) automated and manual generation of measurement transects and metadata based on user-specified parameters, and (3) output of calculated rates of shoreline change and other statistical information. DSAS computes shoreline rates of change using four different methods: (1) endpoint rate, (2) simple linear regression, (3) weighted linear regression, and (4) least median of squares. The standard error, correlation coefficient, and confidence interval are also computed for the simple and weighted linear-regression methods. The results of all rate calculations are output to a table that can be linked to the transect file by a common attribute field. DSAS is intended to facilitate the shoreline change-calculation process and to provide rate-of-change information and the statistical data necessary to establish the reliability of the calculated results. The software is also suitable for any generic application that calculates positional change over time, such as assessing rates of change of glacier limits in sequential aerial photos, river edge boundaries, land-cover changes, and so on.

Computational Analysis of a Wing Designed for the X-57 Distributed Electric Propulsion Aircraft

NASA Technical Reports Server (NTRS)

Deere, Karen A.; Viken, Jeffrey K.; Viken, Sally A.; Carter, Melissa B.; Wiese, Michael R.; Farr, Norma L.

2017-01-01

A computational study of the wing for the distributed electric propulsion X-57 Maxwell airplane configuration at cruise and takeoff/landing conditions was completed. Two unstructured-mesh, Navier-Stokes computational fluid dynamics methods, FUN3D and USM3D, were used to predict the wing performance. The goal of the X-57 wing and distributed electric propulsion system design was to meet or exceed the required lift coefficient 3.95 for a stall speed of 58 knots, with a cruise speed of 150 knots at an altitude of 8,000 ft. The X-57 Maxwell airplane was designed with a small, high aspect ratio cruise wing that was designed for a high cruise lift coefficient (0.75) at angle of attack of 0deg. The cruise propulsors at the wingtip rotate counter to the wingtip vortex and reduce induced drag by 7.5 percent at an angle of attack of 0.6deg. The unblown maximum lift coefficient of the high-lift wing (with the 30deg flap setting) is 2.439. The stall speed goal performance metric was confirmed with a blown wing computed effective lift coefficient of 4.202. The lift augmentation from the high-lift, distributed electric propulsion system is 1.7. The predicted cruise wing drag coefficient of 0.02191 is 0.00076 above the drag allotted for the wing in the original estimate. However, the predicted drag overage for the wing would only use 10.1 percent of the original estimated drag margin, which is 0.00749.

Weibull crack density coefficient for polydimensional stress states

NASA Technical Reports Server (NTRS)

Gross, Bernard; Gyekenyesi, John P.

1989-01-01

A structural ceramic analysis and reliability evaluation code has recently been developed encompassing volume and surface flaw induced fracture, modeled by the two-parameter Weibull probability density function. A segment of the software involves computing the Weibull polydimensional stress state crack density coefficient from uniaxial stress experimental fracture data. The relationship of the polydimensional stress coefficient to the uniaxial stress coefficient is derived for a shear-insensitive material with a random surface flaw population.

Rotational excitations in para-H2+para-H2 collisions: full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces.

PubMed

Otto, Frank; Gatti, Fabien; Meyer, Hans-Dieter

2008-02-14

We study the process of rotational excitation in the collisions of para-H(2) with para-H(2) by propagating wave packets with the multiconfiguration time-dependent Hartree (MCTDH) algorithm. Transition probabilities are then calculated by the method of Tannor and Weeks based on time-correlation functions. Calculations were carried out up to a total angular momentum of J=70 to compute integral cross sections up to 1.2 eV in collision energy and thermal rate coefficients from 100 to 3000 K. The process is studied on the full-dimensional potential energy surface of Boothroyd-Martin-Keogh-Peterson (BMKP) as well as on the rigid rotor surface of Diep and Johnson. We test the validity of the rigid rotor approximation by also considering two rigid rotor restrictions of the BMKP potential energy surface (PES). Additionally, we investigate a variant of the BMKP PES suggested by Pogrebnya and Clary [Chem. Phys. Lett. 363, 523 (2002)] with reduced anisotropy. We compare our results with previous theoretical data for the cross sections and with experimental data for the rate coefficients at low temperatures.

Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2

NASA Astrophysics Data System (ADS)

Yang, Benhui; Wang, X. H.; Stancil, P. C.; Bowman, J. M.; Balakrishnan, N.; Forrey, R. C.

2016-12-01

We report six-dimensional (6D) potential energy surface (PES) and rovibrational scattering calculations for the CN-H2 collision system. The PES was computed using the high-level ab initio spin-restricted coupled-cluster with single, double, and perturbative triple excitations-F12B method and fitted to an analytic function using an invariant polynomial method in 6D. Quantum close-coupling calculations are reported for rotational transitions in CN by H2 and D2 collisions in 6D as well as four-dimensional (4D) within a rigid rotor model for collision energies of 1.0-1500 cm-1. Comparisons with experimental data and previous 4D calculations are presented for CN rotational levels j1 = 4 and 11. For the first time, rovibrational quenching cross sections and rate coefficients of CN (v1 = 1,j1 = 0) in collisions with para- and ortho-H2 are also reported in full-dimension. Agreement for pure rotational transitions is found to be good, but no experimental data on rovibrational collisional quenching for CN-H2 are available. Applications of the current rotational and rovibrational rate coefficients in astrophysical modeling are briefly discussed.

Post-exercise heart rate recovery in healthy, obeses, and COPD subjects: relationships with blood lactic acid and PaO2 levels.

PubMed

Ba, Abdoulaye; Delliaux, Stephane; Bregeon, Fabienne; Levy, Samuel; Jammes, Yves

2009-01-01

Because blood acidosis and arterial oxygenation (PaO(2)) play key roles in the chemoreflex control of cardiac activity, we hypothesized that heart rate (HR) decay rate after maximal exercise may be linked to post-exercise increase in blood lactate (LA) level and/or the resting PaO(2). Twenty healthy subjects and thirty five patients at risks of cardiovascular diseases (20 obeses; 15 patients with chronic obstructive pulmonary disease, COPD) performed a maximal cycling exercise. During the recovery period, HR was continuously measured for consecutive 10-s epochs allowing to compute linear or second order polynomial equations and to calculate every minute HR variations compared to peak HR value (DeltaHR). PaO(2) was measured at rest and post-exercise maximal LA level was determined. A second order polynomial equation (y = a(2) x (2) + b(2) x + c) best fitted the post-exercise HR decay rate. The a(2) and b(2) coefficients and DeltaHR did not depend on age, sex, and body mass index. Despite a large scattering of HR decay rate, even present in healthy subjects, a(2) and DeltaHR were significantly lower in obeses and COPDs. In the whole population, both a(2) coefficient and DeltaHR were negatively correlated with maximal post-exercise LA level. DeltaHR was lowered in hypoxemic patients. Thus, the slowest post-exercise HR decay rate was measured in subjects having the highest peak LA increase or hypoxemia. Thus, even in healthy subjects, the post-exercise HR decay rate is lowered in individuals having an accentuated exercise-induced LA increase and/or hypoxemia. The mechanisms of delayed post-exercise HR recovery are only suspected because significant correlations cannot assess cause-to-effect relationships.

ScoreRel CI: An Excel Program for Computing Confidence Intervals for Commonly Used Score Reliability Coefficients

ERIC Educational Resources Information Center

Barnette, J. Jackson

2005-01-01

An Excel program developed to assist researchers in the determination and presentation of confidence intervals around commonly used score reliability coefficients is described. The software includes programs to determine confidence intervals for Cronbachs alpha, Pearson r-based coefficients such as those used in test-retest and alternate forms…

Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.

2009-01-01

A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.

Multispecies diffusion models: A study of uranyl species diffusion

NASA Astrophysics Data System (ADS)

Liu, Chongxuan; Shang, Jianying; Zachara, John M.

2011-12-01

Rigorous numerical description of multispecies diffusion requires coupling of species, charge, and aqueous and surface complexation reactions that collectively affect diffusive fluxes. The applicability of a fully coupled diffusion model is, however, often constrained by the availability of species self-diffusion coefficients, as well as by computational complication in imposing charge conservation. In this study, several diffusion models with variable complexity in charge and species coupling were formulated and compared to describe reactive multispecies diffusion in groundwater. Diffusion of uranyl [U(VI)] species was used as an example in demonstrating the effectiveness of the models in describing multispecies diffusion. Numerical simulations found that a diffusion model with a single, common diffusion coefficient for all species was sufficient to describe multispecies U(VI) diffusion under a steady state condition of major chemical composition, but not under transient chemical conditions. Simulations revealed that for multispecies U(VI) diffusion under transient chemical conditions, a fully coupled diffusion model could be well approximated by a component-based diffusion model when the diffusion coefficient for each chemical component was properly selected. The component-based diffusion model considers the difference in diffusion coefficients between chemical components, but not between the species within each chemical component. This treatment significantly enhanced computational efficiency at the expense of minor charge conservation. The charge balance in the component-based diffusion model can be enforced, if necessary, by adding a secondary migration term resulting from model simplification. The effect of ion activity coefficient gradients on multispecies diffusion is also discussed. The diffusion models were applied to describe U(VI) diffusive mass transfer in intragranular domains in two sediments collected from U.S. Department of Energy's Hanford 300A, where intragranular diffusion is a rate-limiting process controlling U(VI) adsorption and desorption. The grain-scale reactive diffusion model was able to describe U(VI) adsorption/desorption kinetics that had been previously described using a semiempirical, multirate model. Compared with the multirate model, the diffusion models have the advantage to provide spatiotemporal speciation evolution within the diffusion domains.

Multirate-based fast parallel algorithms for 2-D DHT-based real-valued discrete Gabor transform.

PubMed

Tao, Liang; Kwan, Hon Keung

2012-07-01

Novel algorithms for the multirate and fast parallel implementation of the 2-D discrete Hartley transform (DHT)-based real-valued discrete Gabor transform (RDGT) and its inverse transform are presented in this paper. A 2-D multirate-based analysis convolver bank is designed for the 2-D RDGT, and a 2-D multirate-based synthesis convolver bank is designed for the 2-D inverse RDGT. The parallel channels in each of the two convolver banks have a unified structure and can apply the 2-D fast DHT algorithm to speed up their computations. The computational complexity of each parallel channel is low and is independent of the Gabor oversampling rate. All the 2-D RDGT coefficients of an image are computed in parallel during the analysis process and can be reconstructed in parallel during the synthesis process. The computational complexity and time of the proposed parallel algorithms are analyzed and compared with those of the existing fastest algorithms for 2-D discrete Gabor transforms. The results indicate that the proposed algorithms are the fastest, which make them attractive for real-time image processing.

Inelastic rate coefficients for collisions of C6H- with H2 and He

NASA Astrophysics Data System (ADS)

Walker, Kyle M.; Lique, François; Dumouchel, Fabien; Dawes, Richard

2017-04-01

The recent detection of anions in the interstellar medium has shown that they exist in a variety of astrophysical environments - circumstellar envelopes, cold dense molecular clouds and star-forming regions. Both radiative and collisional processes contribute to molecular excitation and de-excitation in these regions so that the 'local thermodynamic equilibrium' approximation, where collisions cause the gas to behave thermally, is not generally valid. Therefore, along with radiative coefficients, collisional excitation rate coefficients are needed to accurately model the anionic emission from these environments. We focus on the calculation of state-to-state rate coefficients of the C6H- molecule in its ground vibrational state in collisions with para-H2, ortho-H2 and He using new potential energy surfaces. Dynamical calculations for the pure rotational excitation of C6H- were performed for the first 11 rotational levels (up to j1 = 10) using the close-coupling method, while the coupled-states approximation was used to extend the H2 rate coefficients to j1 = 30, where j1 is the angular momentum quantum number of C6H-. State-to-state rate coefficients were obtained for temperatures ranging from 2 to 100 K. The rate coefficients for H2 collisions for Δj1 = -1 transitions are of the order of 10-10 cm3 s-1, a factor of 2 to 3 greater than those of He. Propensity rules are discussed. The collisional excitation rate coefficients produced here impact astrophysical modelling since they are required for obtaining accurate C6H- level populations and line emission for regions that contain anions.

Direct recovery of regional tracer kinetics from temporally inconsistent dynamic ECT projections using dimension-reduced time-activity basis

NASA Astrophysics Data System (ADS)

Maltz, Jonathan S.

2000-11-01

We present an algorithm of reduced computational cost which is able to estimate kinetic model parameters directly from dynamic ECT sinograms made up of temporally inconsistent projections. The algorithm exploits the extreme degree of parameter redundancy inherent in linear combinations of the exponential functions which represent the modes of first-order compartmental systems. The singular value decomposition is employed to find a small set of orthogonal functions, the linear combinations of which are able to accurately represent all modes within the physiologically anticipated range in a given study. The reduced-dimension basis is formed as the convolution of this orthogonal set with a measured input function. The Moore-Penrose pseudoinverse is used to find coefficients of this basis. Algorithm performance is evaluated at realistic count rates using MCAT phantom and clinical 99mTc-teboroxime myocardial study data. Phantom data are modelled as originating from a Poisson process. For estimates recovered from a single slice projection set containing 2.5×105 total counts, recovered tissue responses compare favourably with those obtained using more computationally intensive methods. The corresponding kinetic parameter estimates (coefficients of the new basis) exhibit negligible bias, while parameter variances are low, falling within 30% of the Cramér-Rao lower bound.

Reliability of an interactive computer program for advance care planning.

PubMed

Schubart, Jane R; Levi, Benjamin H; Camacho, Fabian; Whitehead, Megan; Farace, Elana; Green, Michael J

2012-06-01

Despite widespread efforts to promote advance directives (ADs), completion rates remain low. Making Your Wishes Known: Planning Your Medical Future (MYWK) is an interactive computer program that guides individuals through the process of advance care planning, explaining health conditions and interventions that commonly involve life or death decisions, helps them articulate their values/goals, and translates users' preferences into a detailed AD document. The purpose of this study was to demonstrate that (in the absence of major life changes) the AD generated by MYWK reliably reflects an individual's values/preferences. English speakers ≥30 years old completed MYWK twice, 4 to 6 weeks apart. Reliability indices were assessed for three AD components: General Wishes; Specific Wishes for treatment; and Quality-of-Life values (QoL). Twenty-four participants completed the study. Both the Specific Wishes and QoL scales had high internal consistency in both time periods (Knuder Richardson formula 20 [KR-20]=0.83-0.95, and 0.86-0.89). Test-retest reliability was perfect for General Wishes (κ=1), high for QoL (Pearson's correlation coefficient=0.83), but lower for Specific Wishes (Pearson's correlation coefficient=0.57). MYWK generates an AD where General Wishes and QoL (but not Specific Wishes) statements remain consistent over time.

Reliability of an Interactive Computer Program for Advance Care Planning

PubMed Central

Levi, Benjamin H.; Camacho, Fabian; Whitehead, Megan; Farace, Elana; Green, Michael J

2012-01-01

Abstract Despite widespread efforts to promote advance directives (ADs), completion rates remain low. Making Your Wishes Known: Planning Your Medical Future (MYWK) is an interactive computer program that guides individuals through the process of advance care planning, explaining health conditions and interventions that commonly involve life or death decisions, helps them articulate their values/goals, and translates users' preferences into a detailed AD document. The purpose of this study was to demonstrate that (in the absence of major life changes) the AD generated by MYWK reliably reflects an individual's values/preferences. English speakers ≥30 years old completed MYWK twice, 4 to 6 weeks apart. Reliability indices were assessed for three AD components: General Wishes; Specific Wishes for treatment; and Quality-of-Life values (QoL). Twenty-four participants completed the study. Both the Specific Wishes and QoL scales had high internal consistency in both time periods (Knuder Richardson formula 20 [KR-20]=0.83–0.95, and 0.86–0.89). Test-retest reliability was perfect for General Wishes (κ=1), high for QoL (Pearson's correlation coefficient=0.83), but lower for Specific Wishes (Pearson's correlation coefficient=0.57). MYWK generates an AD where General Wishes and QoL (but not Specific Wishes) statements remain consistent over time. PMID:22512830

LSENS: A General Chemical Kinetics and Sensitivity Analysis Code for homogeneous gas-phase reactions. Part 1: Theory and numerical solution procedures

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan

1994-01-01

LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions.

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

PubMed

Dagdigian, Paul J; Alexander, Millard H

2012-09-07

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

Journal and Wave Bearing Impedance Calculation Software

NASA Technical Reports Server (NTRS)

Hanford, Amanda; Campbell, Robert

2012-01-01

The wave bearing software suite is a MALTA application that computes bearing properties for user-specified wave bearing conditions, as well as plain journal bearings. Wave bearings are fluid film journal bearings with multi-lobed wave patterns around the circumference of the bearing surface. In this software suite, the dynamic coefficients are outputted in a way for easy implementation in a finite element model used in rotor dynamics analysis. The software has a graphical user interface (GUI) for inputting bearing geometry parameters, and uses MATLAB s structure interface for ease of interpreting data. This innovation was developed to provide the stiffness and damping components of wave bearing impedances. The computational method for computing bearing coefficients was originally designed for plain journal bearings and tilting pad bearings. Modifications to include a wave bearing profile consisted of changing the film thickness profile given by an equation, and writing an algorithm to locate the integration limits for each fluid region. Careful consideration was needed to implement the correct integration limits while computing the dynamic coefficients, depending on the form of the input/output variables specified in the algorithm.

Modification of Hazen's equation in coarse grained soils by soft computing techniques

NASA Astrophysics Data System (ADS)

Kaynar, Oguz; Yilmaz, Isik; Marschalko, Marian; Bednarik, Martin; Fojtova, Lucie

2013-04-01

Hazen first proposed a Relationship between coefficient of permeability (k) and effective grain size (d10) was first proposed by Hazen, and it was then extended by some other researchers. However many attempts were done for estimation of k, correlation coefficients (R2) of the models were generally lower than ~0.80 and whole grain size distribution curves were not included in the assessments. Soft computing techniques such as; artificial neural networks, fuzzy inference systems, genetic algorithms, etc. and their hybrids are now being successfully used as an alternative tool. In this study, use of some soft computing techniques such as Artificial Neural Networks (ANNs) (MLP, RBF, etc.) and Adaptive Neuro-Fuzzy Inference System (ANFIS) for prediction of permeability of coarse grained soils was described, and Hazen's equation was then modificated. It was found that the soft computing models exhibited high performance in prediction of permeability coefficient. However four different kinds of ANN algorithms showed similar prediction performance, results of MLP was found to be relatively more accurate than RBF models. The most reliable prediction was obtained from ANFIS model.

AN OPTIMIZED 64X64 POINT TWO-DIMENSIONAL FAST FOURIER TRANSFORM

NASA Technical Reports Server (NTRS)

Miko, J.

1994-01-01

Scientists at Goddard have developed an efficient and powerful program-- An Optimized 64x64 Point Two-Dimensional Fast Fourier Transform-- which combines the performance of real and complex valued one-dimensional Fast Fourier Transforms (FFT's) to execute a two-dimensional FFT and its power spectrum coefficients. These coefficients can be used in many applications, including spectrum analysis, convolution, digital filtering, image processing, and data compression. The program's efficiency results from its technique of expanding all arithmetic operations within one 64-point FFT; its high processing rate results from its operation on a high-speed digital signal processor. For non-real-time analysis, the program requires as input an ASCII data file of 64x64 (4096) real valued data points. As output, this analysis produces an ASCII data file of 64x64 power spectrum coefficients. To generate these coefficients, the program employs a row-column decomposition technique. First, it performs a radix-4 one-dimensional FFT on each row of input, producing complex valued results. Then, it performs a one-dimensional FFT on each column of these results to produce complex valued two-dimensional FFT results. Finally, the program sums the squares of the real and imaginary values to generate the power spectrum coefficients. The program requires a Banshee accelerator board with 128K bytes of memory from Atlanta Signal Processors (404/892-7265) installed on an IBM PC/AT compatible computer (DOS ver. 3.0 or higher) with at least one 16-bit expansion slot. For real-time operation, an ASPI daughter board is also needed. The real-time configuration reads 16-bit integer input data directly into the accelerator board, operating on 64x64 point frames of data. The program's memory management also allows accumulation of the coefficient results. The real-time processing rate to calculate and accumulate the 64x64 power spectrum output coefficients is less than 17.0 mSec. Documentation is included in the price of the program. Source code is written in C, 8086 Assembly, and Texas Instruments TMS320C30 Assembly Languages. This program is available on a 5.25 inch 360K MS-DOS format diskette. IBM and IBM PC are registered trademarks of International Business Machines. MS-DOS is a registered trademark of Microsoft Corporation.

PAN AIR: A Computer Program for Predicting Subsonic or Supersonic Linear Potential Flows About Arbitrary Configurations Using a Higher Order Panel Method. Volume 1; Theory Document (Version 1.1)

NASA Technical Reports Server (NTRS)

Magnus, Alfred E.; Epton, Michael A.

1981-01-01

An outline of the derivation of the differential equation governing linear subsonic and supersonic potential flow is given. The use of Green's Theorem to obtain an integral equation over the boundary surface is discussed. The engineering techniques incorporated in the PAN AIR (Panel Aerodynamics) program (a discretization method which solves the integral equation for arbitrary first order boundary conditions) are then discussed in detail. Items discussed include the construction of the compressibility transformations, splining techniques, imposition of the boundary conditions, influence coefficient computation (including the concept of the finite part of an integral), computation of pressure coefficients, and computation of forces and moments.

Viscous slip coefficients for binary gas mixtures measured from mass flow rates through a single microtube

NASA Astrophysics Data System (ADS)

Yamaguchi, H.; Takamori, K.; Perrier, P.; Graur, I.; Matsuda, Y.; Niimi, T.

2016-09-01

The viscous slip coefficient for helium-argon binary gas mixture is extracted from the experimental values of the mass flow rate through a microtube. The mass flow rate is measured by the constant-volume method. The viscous slip coefficient was obtained by identifying the measured mass flow rate through a microtube with the corresponding analytical expression, which is a function of the Knudsen number. The measurements were carried out in the slip flow regime where the first-order slip boundary condition can be applied. The measured viscous slip coefficients of binary gas mixtures exhibit a concave function of the molar ratio of the mixture, showing a similar profile with numerical results. However, from the detailed comparison between the measured and numerical values with the complete and incomplete accommodation at a surface, it is inappropriate to estimate the viscous slip coefficient for the mixture numerically by employing separately measured tangential momentum accommodation coefficient for each component. The time variation of the molar ratio in the downstream chamber was measured by sampling the gas from the chamber using the quadrupole mass spectrometer. In our measurements, it is indicated that the volume flow rate of argon is larger than that of helium because of the difference in the tangential momentum accommodation coefficient.

Resistance formulas in hydraulics-based models for routing debris flows

USGS Publications Warehouse

Chen, Cheng-lung; Ling, Chi-Hai

1997-01-01

The one-dimensional, cross-section-averaged flow equations formulated for routing debris flows down a narrow valley are identical to those for clear-water flow, except for the differences in the values of the flow parameters, such as the momentum (or energy) correction factor, resistance coefficient, and friction slope. Though these flow parameters for debris flow in channels with cross-sections of arbitrary geometric shape can only be determined empirically, the theoretical values of such parameters for debris flow in wide channels exist. This paper aims to derive the theoretical resistance coefficient and friction slope for debris flow in wide channels using a rheological model for highly-concentrated, rapidly-sheared granular flows, such as the generalized viscoplastic fluid (GVF) model. Formulating such resistance coefficient or friction slope is equivalent to developing a generally applicable resistance formula for routing debris flows. Inclusion of a nonuniform term in the expression of the resistance formula proves useful in removing the customary assumption that the spatially varied resistance at any section is equal to what would take place with the same rate of flow passing the same section under conditions of uniformity. This in effect implies an improvement in the accuracy of unsteady debris-flow computation.

Calculation of the lateral-dynamic stability of aircraft

NASA Technical Reports Server (NTRS)

Raikh, A

1952-01-01

Graphs and formulas are given with the aid of which all the aerodynamic coefficients required for computing the lateral dynamic stability can be determined. A number of numerical examples are given for obtaining the stability derivatives and solving the characteristic-stability equation. Approximate formulas are derived with the aid of which rapid preliminary computations may be made and the stability coefficients corrected for certain modifications of the airplane. A derivation of the lateral-dynamic-stability equations is included.

Determination of aerodynamic sensitivity coefficients in the transonic and supersonic regimes

NASA Technical Reports Server (NTRS)

Elbanna, Hesham M.; Carlson, Leland A.

1989-01-01

The quasi-analytical approach is developed to compute airfoil aerodynamic sensitivity coefficients in the transonic and supersonic flight regimes. Initial investigation verifies the feasibility of this approach as applied to the transonic small perturbation residual expression. Results are compared to those obtained by the direct (finite difference) approach and both methods are evaluated to determine their computational accuracies and efficiencies. The quasi-analytical approach is shown to be superior and worth further investigation.

Computationally Efficient Modeling of Hydrocarbon Oxidation Chemistry and Flames Using Constituents and Species

DTIC Science & Technology

2012-02-10

1 Nc X l Dil bNl = 1 Nc X l Dil ÃX k bClkNk! . (19) Finally, it is necessary to compute, from the Dil coefficients, a global diffusion coefficient...exists a mole fraction XCk such that Nk ’ NcXCk. Therefore, X l,k Dil bClk XCk = 1 Nc X l Dil bNl = 1 Nc X l Dil ÃX k bClkNk! . (20) Finally, it is

Dynamics of face and annular seals with two-phase flow

NASA Technical Reports Server (NTRS)

Hughes, William F.; Basu, Prithwish; Beatty, Paul A.; Beeler, Richard M.; Lau, Stephen

1988-01-01

A detailed study was made of face and annular seals under conditions where boiling, i.e., phase change of the leaking fluid, occurs within the seal. Many seals operate in this mode because of flashing due to pressure drop and/or heat input from frictional heating. Some of the distinctive behavior characteristics of two phase seals are discussed, particularly their axial stability. The main conclusions are that seals with two phase flow may be unstable if improperly balanced. Detailed theoretical analyses of low (laminar) and high (turbulent) leakage seals are presented along with computer codes, parametric studies, and in particular a simplified PC based code that allows for rapid performance prediction: calculations of stiffness coefficients, temperature and pressure distributions, and leakage rates for parallel and coned face seals. A simplified combined computer code for the performance prediction over the laminar and turbulent ranges of a two phase flow is described and documented. The analyses, results, and computer codes are summarized.

Experimental and CFD-PBM Study of Oxygen Mass Transfer Coefficient in Different Impeller Configurations and Operational Conditions of a Two-Phase Partitioning Bioreactor.

PubMed

Moradkhani, Hamed; Izadkhah, Mir-Shahabeddin; Anarjan, Navideh

2017-02-01

In this work, gas dispersion in a two-phase partitioning bioreactor is analyzed by calculating volumetric oxygen mass transfer coefficient which is modeled using a commercial computational fluid dynamics (CFD), code FLUENT 6.2. Dispersed oxygen bubbles dynamics is based on standard "k-ε" Reynolds-averaged Navier-Stokes (RANS) model. This paper describes a three-dimensional CFD model coupled with population balance equations (PBE) in order to get more confirming results of experimental measurements. Values of k L a are obtained using dynamic gassing-out method. Using the CFD simulation, the volumetric mass transfer coefficient is calculated based on Higbie's penetration theory. Characteristics of mass transfer coefficient are investigated for five configurations of impeller and three different aeration flow rates. The pitched six blade type, due to the creation of downward flow direction, leads to higher dissolved oxygen (DO) concentrations, thereby, higher values of k L a compared with other impeller compositions. The magnitude of dissolved oxygen percentage in the aqueous phase has direct correlation with impeller speed and any increase of the aeration magnitude leads to faster saturation in shorter periods of time. Agitation speeds of 300 to 800 rpm are found to be the most effective rotational speeds for the mass transfer of oxygen in two-phase partitioning bioreactors (TPPB).

Investigation of the Effect of the Tortuous Pore Structure on Water Diffusion through a Polymer Film Using Lattice Boltzmann Simulations.

PubMed

Gebäck, Tobias; Marucci, Mariagrazia; Boissier, Catherine; Arnehed, Johan; Heintz, Alexei

2015-04-23

Understanding how the pore structure influences the mass transport through a porous material is important in several applications, not the least in the design of polymer film coatings intended to control drug release. In this study, a polymer film made of ethyl cellulose and hydroxypropyl cellulose was investigated. The 3D structure of the films was first experimentally characterized using confocal laser scanning microscopy data and then mathematically reconstructed for the whole film thickness. Lattice Boltzmann simulations were performed to compute the effective diffusion coefficient of water in the film and the results were compared to experimental data. The local porosities and pore sizes were also analyzed to determine how the properties of the internal film structure affect the water effective diffusion coefficient. The results show that the top part of the film has lower porosity, lower pore size, and lower connectivity, which results in a much lower effective diffusion coefficient in this part, largely determining the diffusion rate through the entire film. Furthermore, the local effective diffusion coefficients were not proportional to the local film porosity, indicating that the results cannot be explained by a single tortuosity factor. In summary, the proposed methodology of combining microscopy data, mass transport simulations, and pore space analysis can give valuable insights on how the film structure affects the mass transport through the film.

Long-range correlations improve understanding of the influence of network structure on contact dynamics.

PubMed

Peyrard, N; Dieckmann, U; Franc, A

2008-05-01

Models of infectious diseases are characterized by a phase transition between extinction and persistence. A challenge in contemporary epidemiology is to understand how the geometry of a host's interaction network influences disease dynamics close to the critical point of such a transition. Here we address this challenge with the help of moment closures. Traditional moment closures, however, do not provide satisfactory predictions close to such critical points. We therefore introduce a new method for incorporating longer-range correlations into existing closures. Our method is technically simple, remains computationally tractable and significantly improves the approximation's performance. Our extended closures thus provide an innovative tool for quantifying the influence of interaction networks on spatially or socially structured disease dynamics. In particular, we examine the effects of a network's clustering coefficient, as well as of new geometrical measures, such as a network's square clustering coefficients. We compare the relative performance of different closures from the literature, with or without our long-range extension. In this way, we demonstrate that the normalized version of the Bethe approximation-extended to incorporate long-range correlations according to our method-is an especially good candidate for studying influences of network structure. Our numerical results highlight the importance of the clustering coefficient and the square clustering coefficient for predicting disease dynamics at low and intermediate values of transmission rate, and demonstrate the significance of path redundancy for disease persistence.

Calculation of open and closed system elastic coefficients for multicomponent solids

NASA Astrophysics Data System (ADS)

Mishin, Y.

2015-06-01

Thermodynamic equilibrium in multicomponent solids subject to mechanical stresses is a complex nonlinear problem whose exact solution requires extensive computations. A few decades ago, Larché and Cahn proposed a linearized solution of the mechanochemical equilibrium problem by introducing the concept of open system elastic coefficients [Acta Metall. 21, 1051 (1973), 10.1016/0001-6160(73)90021-7]. Using the Ni-Al solid solution as a model system, we demonstrate that open system elastic coefficients can be readily computed by semigrand canonical Monte Carlo simulations in conjunction with the shape fluctuation approach. Such coefficients can be derived from a single simulation run, together with other thermodynamic properties needed for prediction of compositional fields in solid solutions containing defects. The proposed calculation approach enables streamlined solutions of mechanochemical equilibrium problems in complex alloys. Second order corrections to the linear theory are extended to multicomponent systems.

A vectorized code for calculating laminar and turbulent hypersonic flows about blunt axisymmetric bodies at zero and small angles of attack

NASA Technical Reports Server (NTRS)

Kumar, A.; Graves, R. A., Jr.

1980-01-01

A user's guide is provided for a computer code which calculates the laminar and turbulent hypersonic flows about blunt axisymmetric bodies, such as spherically blunted cones, hyperboloids, etc., at zero and small angles of attack. The code is written in STAR FORTRAN language for the CDC-STAR-100 computer. Time-dependent, viscous-shock-layer-type equations are used to describe the flow field. These equations are solved by an explicit, two-step, time asymptotic, finite-difference method. For the turbulent flow, a two-layer, eddy-viscosity model is used. The code provides complete flow-field properties including shock location, surface pressure distribution, surface heating rates, and skin-friction coefficients. This report contains descriptions of the input and output, the listing of the program, and a sample flow-field solution.

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.

Simulation and analysis of a geopotential research mission

NASA Technical Reports Server (NTRS)

Schutz, B. E.

1986-01-01

A computer simulation was performed for a Geopotential Research Mission (GRM) to enable study of the gravitational sensitivity of the range/rate measurement between two satellites and to provide a set of simulated measurements to assist in the evaluation of techniques developed for the determination of the gravity field. The simulation, identified as SGRM 8511, was conducted with two satellites in near circular, frozen orbits at 160 km altitude and separated by 300 km. High precision numerical integration of the polar orbits was used with a gravitational field complete to degree and order 180 coefficients and to degree 300 in orders 0 to 10. The set of simulated data for a mission duration of about 32 days was generated on a Cray X-MP computer. The characteristics of the simulation and the nature of the results are described.

Numerical method for predicting flow characteristics and performance of nonaxisymmetric nozzles. Part 2: Applications

NASA Technical Reports Server (NTRS)

Thomas, P. D.

1980-01-01

A computer implemented numerical method for predicting the flow in and about an isolated three dimensional jet exhaust nozzle is summarized. The approach is based on an implicit numerical method to solve the unsteady Navier-Stokes equations in a boundary conforming curvilinear coordinate system. Recent improvements to the original numerical algorithm are summarized. Equations are given for evaluating nozzle thrust and discharge coefficient in terms of computed flowfield data. The final formulation of models that are used to simulate flow turbulence effect is presented. Results are presented from numerical experiments to explore the effect of various quantities on the rate of convergence to steady state and on the final flowfield solution. Detailed flowfield predictions for several two and three dimensional nozzle configurations are presented and compared with wind tunnel experimental data.

Implicit Total Variation Diminishing (TVD) schemes for steady-state calculations

NASA Technical Reports Server (NTRS)

Yee, H. C.; Warming, R. F.; Harten, A.

1983-01-01

The application of a new implicit unconditionally stable high resolution total variation diminishing (TVD) scheme to steady state calculations. It is a member of a one parameter family of explicit and implicit second order accurate schemes developed by Harten for the computation of weak solutions of hyperbolic conservation laws. This scheme is guaranteed not to generate spurious oscillations for a nonlinear scalar equation and a constant coefficient system. Numerical experiments show that this scheme not only has a rapid convergence rate, but also generates a highly resolved approximation to the steady state solution. A detailed implementation of the implicit scheme for the one and two dimensional compressible inviscid equations of gas dynamics is presented. Some numerical computations of one and two dimensional fluid flows containing shocks demonstrate the efficiency and accuracy of this new scheme.

The use of computational thermodynamics for the determination of surface tension and Gibbs-Thomson coefficient of multicomponent alloys

NASA Astrophysics Data System (ADS)

Ferreira, D. J. S.; Bezerra, B. N.; Collyer, M. N.; Garcia, A.; Ferreira, I. L.

2018-04-01

The simulation of casting processes demands accurate information on the thermophysical properties of the alloy; however, such information is scarce in the literature for multicomponent alloys. Generally, metallic alloys applied in industry have more than three solute components. In the present study, a general solution of Butler's formulation for surface tension is presented for multicomponent alloys and is applied in quaternary Al-Cu-Si-Fe alloys, thus permitting the Gibbs-Thomson coefficient to be determined. Such coefficient is a determining factor to the reliability of predictions furnished by microstructure growth models and by numerical computations of solidification thermal parameters, which will depend on the thermophysical properties assumed in the calculations. The Gibbs-Thomson coefficient for ternary and quaternary alloys is seldom reported in the literature. A numerical model based on Powell's hybrid algorithm and a finite difference Jacobian approximation has been coupled to a Thermo-Calc TCAPI interface to assess the excess Gibbs energy of the liquid phase, permitting liquidus temperature, latent heat, alloy density, surface tension and Gibbs-Thomson coefficient for Al-Cu-Si-Fe hypoeutectic alloys to be calculated, as an example of calculation capabilities for multicomponent alloys of the proposed method. The computed results are compared with thermophysical properties of binary Al-Cu and ternary Al-Cu-Si alloys found in the literature and presented as a function of the Cu solute composition.

Absolute rate coefficients for photorecombination of beryllium-like and boron-like silicon ions

NASA Astrophysics Data System (ADS)

Bernhardt, D.; Becker, A.; Brandau, C.; Grieser, M.; Hahn, M.; Krantz, C.; Lestinsky, M.; Novotný, O.; Repnow, R.; Savin, D. W.; Spruck, K.; Wolf, A.; Müller, A.; Schippers, S.

2016-04-01

We report measured rate coefficients for electron-ion recombination of Si10+ forming Si9+ and of Si9+ forming Si8+, respectively. The measurements were performed using the electron-ion merged-beams technique at a heavy-ion storage ring. Electron-ion collision energies ranged from 0 to 50 eV for Si9+ and from 0 to 2000 eV for Si10+, thus, extending previous measurements for Si10+ (Orban et al 2010 Astrophys. J. 721 1603) to much higher energies. Experimentally derived rate coefficients for the recombination of Si9+ and Si10+ ions in a plasma are presented along with simple parameterizations. These rate coefficients are useful for the modeling of the charge balance of silicon in photoionized plasmas (Si9+ and Si10+) and in collisionally ionized plasmas (Si10+ only). In the corresponding temperature ranges, the experimentally derived rate coefficients agree with the latest corresponding theoretical results within the experimental uncertainties.

Effective dose rate coefficients for exposure to contaminated soil

DOE PAGES

Veinot, Kenneth G.; Eckerman, Keith F.; Bellamy, Michael B.; ...

2017-05-10

The Oak Ridge National Laboratory Center for Radiation Protection Knowledge has undertaken calculations related to various environmental exposure scenarios. A previous paper reported the results for submersion in radioactive air and immersion in water using age-specific mathematical phantoms. This paper presents age-specific effective dose rate coefficients derived using stylized mathematical phantoms for exposure to contaminated soils. Dose rate coefficients for photon, electron, and positrons of discrete energies were calculated and folded with emissions of 1252 radionuclides addressed in ICRP Publication 107 to determine equivalent and effective dose rate coefficients. The MCNP6 radiation transport code was used for organ dose ratemore » calculations for photons and the contribution of electrons to skin dose rate was derived using point-kernels. Bremsstrahlung and annihilation photons of positron emission were evaluated as discrete photons. As a result, the coefficients calculated in this work compare favorably to those reported in the US Federal Guidance Report 12 as well as by other authors who employed voxel phantoms for similar exposure scenarios.« less

Effective dose rate coefficients for exposure to contaminated soil

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

Veinot, Kenneth G.; Eckerman, Keith F.; Bellamy, Michael B.

The Oak Ridge National Laboratory Center for Radiation Protection Knowledge has undertaken calculations related to various environmental exposure scenarios. A previous paper reported the results for submersion in radioactive air and immersion in water using age-specific mathematical phantoms. This paper presents age-specific effective dose rate coefficients derived using stylized mathematical phantoms for exposure to contaminated soils. Dose rate coefficients for photon, electron, and positrons of discrete energies were calculated and folded with emissions of 1252 radionuclides addressed in ICRP Publication 107 to determine equivalent and effective dose rate coefficients. The MCNP6 radiation transport code was used for organ dose ratemore » calculations for photons and the contribution of electrons to skin dose rate was derived using point-kernels. Bremsstrahlung and annihilation photons of positron emission were evaluated as discrete photons. As a result, the coefficients calculated in this work compare favorably to those reported in the US Federal Guidance Report 12 as well as by other authors who employed voxel phantoms for similar exposure scenarios.« less

New potential energy surface for the HCS{sup +}–He system and inelastic rate coefficients

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

Dubernet, Marie-Lise; Quintas-Sánchez, Ernesto; Tuckey, Philip

2015-07-28

A new high quality potential energy surface is calculated at a coupled-cluster single double triple level with an aug-cc-pV5Z basis set for the HCS{sup +}–He system. This potential energy surface is used in low energy quantum scattering calculations to provide a set of (de)-excitation cross sections and rate coefficients among the first 20 rotational levels of HCS{sup +} by He in the range of temperature from 5 K to 100 K. The paper discusses the impact of the new ab initio potential energy surface on the cross sections at low energy and provides a comparison with the HCO{sup +}–He system.more » The HCS{sup +}–He rate coefficients for the strongest transitions differ by factors of up to 2.5 from previous rate coefficients; thus, analysis of astrophysical spectra should be reconsidered with the new rate coefficients.« less

Multispectral medical image fusion in Contourlet domain for computer based diagnosis of Alzheimer's disease.

PubMed

Bhateja, Vikrant; Moin, Aisha; Srivastava, Anuja; Bao, Le Nguyen; Lay-Ekuakille, Aimé; Le, Dac-Nhuong

2016-07-01

Computer based diagnosis of Alzheimer's disease can be performed by dint of the analysis of the functional and structural changes in the brain. Multispectral image fusion deliberates upon fusion of the complementary information while discarding the surplus information to achieve a solitary image which encloses both spatial and spectral details. This paper presents a Non-Sub-sampled Contourlet Transform (NSCT) based multispectral image fusion model for computer-aided diagnosis of Alzheimer's disease. The proposed fusion methodology involves color transformation of the input multispectral image. The multispectral image in YIQ color space is decomposed using NSCT followed by dimensionality reduction using modified Principal Component Analysis algorithm on the low frequency coefficients. Further, the high frequency coefficients are enhanced using non-linear enhancement function. Two different fusion rules are then applied to the low-pass and high-pass sub-bands: Phase congruency is applied to low frequency coefficients and a combination of directive contrast and normalized Shannon entropy is applied to high frequency coefficients. The superiority of the fusion response is depicted by the comparisons made with the other state-of-the-art fusion approaches (in terms of various fusion metrics).

Multispectral medical image fusion in Contourlet domain for computer based diagnosis of Alzheimer’s disease

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

Bhateja, Vikrant, E-mail: bhateja.vikrant@gmail.com, E-mail: nhuongld@hus.edu.vn; Moin, Aisha; Srivastava, Anuja

Computer based diagnosis of Alzheimer’s disease can be performed by dint of the analysis of the functional and structural changes in the brain. Multispectral image fusion deliberates upon fusion of the complementary information while discarding the surplus information to achieve a solitary image which encloses both spatial and spectral details. This paper presents a Non-Sub-sampled Contourlet Transform (NSCT) based multispectral image fusion model for computer-aided diagnosis of Alzheimer’s disease. The proposed fusion methodology involves color transformation of the input multispectral image. The multispectral image in YIQ color space is decomposed using NSCT followed by dimensionality reduction using modified Principal Componentmore » Analysis algorithm on the low frequency coefficients. Further, the high frequency coefficients are enhanced using non-linear enhancement function. Two different fusion rules are then applied to the low-pass and high-pass sub-bands: Phase congruency is applied to low frequency coefficients and a combination of directive contrast and normalized Shannon entropy is applied to high frequency coefficients. The superiority of the fusion response is depicted by the comparisons made with the other state-of-the-art fusion approaches (in terms of various fusion metrics).« less

NMR spin-rotation relaxation and diffusion of methane

NASA Astrophysics Data System (ADS)

Singer, P. M.; Asthagiri, D.; Chapman, W. G.; Hirasaki, G. J.

2018-05-01

The translational diffusion-coefficient and the spin-rotation contribution to the 1H NMR relaxation rate for methane (CH4) are investigated using MD (molecular dynamics) simulations, over a wide range of densities and temperatures, spanning the liquid, supercritical, and gas phases. The simulated diffusion-coefficients agree well with measurements, without any adjustable parameters in the interpretation of the simulations. A minimization technique is developed to compute the angular velocity for non-rigid spherical molecules, which is used to simulate the autocorrelation function for spin-rotation interactions. With increasing diffusivity, the autocorrelation function shows increasing deviations from the single-exponential decay predicted by the Langevin theory for rigid spheres, and the deviations are quantified using inverse Laplace transforms. The 1H spin-rotation relaxation rate derived from the autocorrelation function using the "kinetic model" agrees well with measurements in the supercritical/gas phase, while the relaxation rate derived using the "diffusion model" agrees well with measurements in the liquid phase. 1H spin-rotation relaxation is shown to dominate over the MD-simulated 1H-1H dipole-dipole relaxation at high diffusivity, while the opposite is found at low diffusivity. At high diffusivity, the simulated spin-rotation correlation time agrees with the kinetic collision time for gases, which is used to derive a new expression for 1H spin-rotation relaxation, without any adjustable parameters.

Dielectronic and Trielectronic Recombination Rate Coefficients of Be-like Ar14+

NASA Astrophysics Data System (ADS)

Huang, Z. K.; Wen, W. Q.; Xu, X.; Mahmood, S.; Wang, S. X.; Wang, H. B.; Dou, L. J.; Khan, N.; Badnell, N. R.; Preval, S. P.; Schippers, S.; Xu, T. H.; Yang, Y.; Yao, K.; Xu, W. Q.; Chuai, X. Y.; Zhu, X. L.; Zhao, D. M.; Mao, L. J.; Ma, X. M.; Li, J.; Mao, R. S.; Yuan, Y. J.; Wu, B.; Sheng, L. N.; Yang, J. C.; Xu, H. S.; Zhu, L. F.; Ma, X.

2018-03-01

Electron–ion recombination of Be-like 40Ar14+ has been measured by employing the electron–ion merged-beams method at the cooler storage ring CSRm. The measured absolute recombination rate coefficients for collision energies from 0 to 60 eV are presented, covering all dielectronic recombination (DR) resonances associated with 2s 2 → 2s2p core transitions. In addition, strong trielectronic recombination (TR) resonances associated with 2s 2 → 2p 2 core transitions were observed. Both DR and TR processes lead to series of peaks in the measured recombination spectrum, which have been identified by the Rydberg formula. Theoretical calculations of recombination rate coefficients were performed using the state-of-the-art multi-configuration Breit–Pauli atomic structure code AUTOSTRUCTURE to compare with the experimental results. The plasma rate coefficients for DR+TR of Ar14+ were deduced from the measured electron–ion recombination rate coefficients in the temperature range from 103 to 107 K, and compared with calculated data from the literature. The experimentally derived plasma rate coefficients are 60% larger and 30% lower than the previously recommended atomic data for the temperature ranges of photoionized plasmas and collisionally ionized plasmas, respectively. However, good agreement was found between experimental results and the calculations by Gu and Colgan et al. The plasma rate coefficients deduced from experiment and calculated by the current AUTOSTRUCTURE code show agreement that is better than 30% from 104 to 107 K. The present results constitute a set of benchmark data for use in astrophysical modeling.

Coefficient of friction and wear rate effects of different composite nanolubricant concentrations on Aluminium 2024 plate

NASA Astrophysics Data System (ADS)

Zawawi, N. N. M.; Azmi, W. H.; Redhwan, A. A. M.; Sharif, M. Z.

2017-10-01

Wear of sliding parts and operational machine consistency enhancement can be avoided with good lubrication. Lubrication reduce wear between two contacting and sliding surfaces and decrease the frictional power losses in compressor. The coefficient of friction and wear rate effects study were carried out to measure the friction and anti-wear abilities of Al2O3-SiO2 composite nanolubricants a new type of compressor lubricant to enhanced the compressor performances. The tribology test rig employing reciprocating test conditions to replicate a piston ring contact in the compressor was used to measure the coefficient of friction and wear rate. Coefficient of friction and wear rate effects of different Al2O3-SiO2/PAG composite nanolubricants of Aluminium 2024 plate for 10-kg load at different speed were investigated. Al2O3 and SiO2 nanoparticles were dispersed in the Polyalkylene Glycol (PAG 46) lubricant using two-steps method of preparation. The result shows that the coefficient friction and wear rate of composite nanolubricants decreased compared to pure lubricant. The maximum reduction achievement for friction of coefficient and wear rate by Al2O3-SiO2 composite nanolubricants by 4.78% and 12.96% with 0.06% volume concentration. Therefore, 0.06% volume concentration is selected as the most enhanced composite nanolubricants with effective coefficient of friction and wear rate reduction compared to other volume concentrations. Thus, it is recommended to be used as the compressor lubrication to enhanced compressor performances.

Influence of Boussinesq coefficient on depth-averaged modelling of rapid flows

NASA Astrophysics Data System (ADS)

Yang, Fan; Liang, Dongfang; Xiao, Yang

2018-04-01

The traditional Alternating Direction Implicit (ADI) scheme has been proven to be incapable of modelling trans-critical flows. Its inherent lack of shock-capturing capability often results in spurious oscillations and computational instabilities. However, the ADI scheme is still widely adopted in flood modelling software, and various special treatments have been designed to stabilise the computation. Modification of the Boussinesq coefficient to adjust the amount of fluid inertia is a numerical treatment that allows the ADI scheme to be applicable to rapid flows. This study comprehensively examines the impact of this numerical treatment over a range of flow conditions. A shock-capturing TVD-MacCormack model is used to provide reference results. For unsteady flows over a frictionless bed, such as idealised dam-break floods, the results suggest that an increase in the value of the Boussinesq coefficient reduces the amplitude of the spurious oscillations. The opposite is observed for steady rapid flows over a frictional bed. Finally, a two-dimensional urban flooding phenomenon is presented, involving unsteady flow over a frictional bed. The results show that increasing the value of the Boussinesq coefficient can significantly reduce the numerical oscillations and reduce the predicted area of inundation. In order to stabilise the ADI computations, the Boussinesq coefficient could be judiciously raised or lowered depending on whether the rapid flow is steady or unsteady and whether the bed is frictional or frictionless. An increase in the Boussinesq coefficient generally leads to overprediction of the propagating speed of the flood wave over a frictionless bed, but the opposite is true when bed friction is significant.

An infrared-visible image fusion scheme based on NSCT and compressed sensing

NASA Astrophysics Data System (ADS)

Zhang, Qiong; Maldague, Xavier

2015-05-01

Image fusion, as a research hot point nowadays in the field of infrared computer vision, has been developed utilizing different varieties of methods. Traditional image fusion algorithms are inclined to bring problems, such as data storage shortage and computational complexity increase, etc. Compressed sensing (CS) uses sparse sampling without knowing the priori knowledge and greatly reconstructs the image, which reduces the cost and complexity of image processing. In this paper, an advanced compressed sensing image fusion algorithm based on non-subsampled contourlet transform (NSCT) is proposed. NSCT provides better sparsity than the wavelet transform in image representation. Throughout the NSCT decomposition, the low-frequency and high-frequency coefficients can be obtained respectively. For the fusion processing of low-frequency coefficients of infrared and visible images , the adaptive regional energy weighting rule is utilized. Thus only the high-frequency coefficients are specially measured. Here we use sparse representation and random projection to obtain the required values of high-frequency coefficients, afterwards, the coefficients of each image block can be fused via the absolute maximum selection rule and/or the regional standard deviation rule. In the reconstruction of the compressive sampling results, a gradient-based iterative algorithm and the total variation (TV) method are employed to recover the high-frequency coefficients. Eventually, the fused image is recovered by inverse NSCT. Both the visual effects and the numerical computation results after experiments indicate that the presented approach achieves much higher quality of image fusion, accelerates the calculations, enhances various targets and extracts more useful information.

Measurement of diffusion coefficients important in modeling the absorption rate of carbon dioxide into aqueous N-methyldiethanolamine

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

Rowley, R.L.; Adams, M.E.; Marshall, T.L.

1997-03-01

Natural gas processors use amine treating processes to remove the acid gases H{sub 2}S and CO{sub 2} from gas streams. Absorption rates of gaseous CO{sub 2} into aqueous N-methyldiethanolamine (MDEA) solutions were measured in a quiescent, inverted-tube diffusiometer by monitoring the rate of pressure drop. The absorption rate was found to be insensitive to the diffusion coefficient of CO{sub 2} in solution but very sensitive to the diffusion rate of bicarbonate and protonated MDEA ions. Evidence also suggested that chemical reaction equilibrium is rapid relative to diffusion. A numerical model was developed on the basis of these observations. The modelmore » was used to regress diffusion coefficients of bicarbonate and protonated amine, which must be equivalent by electroneutrality arguments, from measured absorption rates. Complete modeling of the absorption process also required data for the diffusion coefficient of MDEA in water. These were measured using a Taylor dispersion apparatus. CO{sub 2} absorption rates and diffusion coefficients of bicarbonate and protonated MDEA were obtained at 298.2 K and 318.2 K in solutions containing 20, 35, and 50 mass % MDEA in water.« less

Analysis of the impacts of horizontal translation and scaling on wavefront approximation coefficients with rectangular pupils for Chebyshev and Legendre polynomials.

PubMed

Sun, Wenqing; Chen, Lei; Tuya, Wulan; He, Yong; Zhu, Rihong

2013-12-01

Chebyshev and Legendre polynomials are frequently used in rectangular pupils for wavefront approximation. Ideally, the dataset completely fits with the polynomial basis, which provides the full-pupil approximation coefficients and the corresponding geometric aberrations. However, if there are horizontal translation and scaling, the terms in the original polynomials will become the linear combinations of the coefficients of the other terms. This paper introduces analytical expressions for two typical situations after translation and scaling. With a small translation, first-order Taylor expansion could be used to simplify the computation. Several representative terms could be selected as inputs to compute the coefficient changes before and after translation and scaling. Results show that the outcomes of the analytical solutions and the approximated values under discrete sampling are consistent. With the computation of a group of randomly generated coefficients, we contrasted the changes under different translation and scaling conditions. The larger ratios correlate the larger deviation from the approximated values to the original ones. Finally, we analyzed the peak-to-valley (PV) and root mean square (RMS) deviations from the uses of the first-order approximation and the direct expansion under different translation values. The results show that when the translation is less than 4%, the most deviated 5th term in the first-order 1D-Legendre expansion has a PV deviation less than 7% and an RMS deviation less than 2%. The analytical expressions and the computed results under discrete sampling given in this paper for the multiple typical function basis during translation and scaling in the rectangular areas could be applied in wavefront approximation and analysis.

SCI Identification (SCIDNT) program user's guide. [maximum likelihood method for linear rotorcraft models

NASA Technical Reports Server (NTRS)

1979-01-01

The computer program Linear SCIDNT which evaluates rotorcraft stability and control coefficients from flight or wind tunnel test data is described. It implements the maximum likelihood method to maximize the likelihood function of the parameters based on measured input/output time histories. Linear SCIDNT may be applied to systems modeled by linear constant-coefficient differential equations. This restriction in scope allows the application of several analytical results which simplify the computation and improve its efficiency over the general nonlinear case.

Numerical and experimental evaluations of the flow past nested chevrons

NASA Technical Reports Server (NTRS)

Foss, J. F.; Foss, J. K.; Spalart, P. R.

1989-01-01

An effort is made to contribute to the development of CFD by relating the successful use of vortex dynamics in the computation of the pressure drop past a planar array of chevron-shaped obstructions. An ensemble of results was used to compute the loss coefficient k, stimulating an experimental program for the assessment of the measured loss coefficient for the same geometry. The most provocative result of this study has been the representation of kinetic energy production in terms of vorticity source terms.

Evaluation of Rock Joint Coefficients

NASA Astrophysics Data System (ADS)

Audy, Ondřej; Ficker, Tomáš

2017-10-01

A computer method for evaluation of rock joint coefficients is described and several applications are presented. The method is based on two absolute numerical indicators that are formed by means of the Fourier replicas of rock joint profiles. The first indicator quantifies the vertical depth of profiles and the second indicator classifies wavy character of profiles. The absolute indicators have replaced the formerly used relative indicators that showed some artificial behavior in some cases. This contribution is focused on practical computations testing the functionality of the newly introduced indicators.

Passive Nosetip Technology (PANT) Program. Volume 17. Computer User’s Manual: Erosion Shape (EROS) Computer Code

DTIC Science & Technology

1974-12-01

as a series of sections, eacN represent- ing one pressure and each preceding the corresponding pressure group of the sur- face thermochemistry deck...groups together make up the surface thermochemistry deck. Within each pressure group the transfer coefficient values will be ordered. Within each transfer...values in each pressure group may not exceed 5 but may be only 1. If no kinetics effects are to be considered a transfer coefficient of zero is acceptable

Direct Method for Continuous Determination of Iron Oxidation by Autotrophic Bacteria

PubMed Central

Steiner, Michael; Lazaroff, Norman

1974-01-01

A method for direct, continuous determination of ferric ions produced in autotrophic iron oxidation, which depends upon the measurement of ferric ion absorbance at 304 nm, is described. The use of initial rates is shown to compensate for such changes in extinction during oxidation, which are due to dependence of the extinction coefficient on the ratio of complexing anions to ferric ions. A graphical method and a computer method are given for determination of absolute ferric ion concentration, at any time interval, in reaction mixtures containing Thiobacillus ferrooxidans and ferrous ions at known levels of SO42+ and hydrogen ion concentrations. Some examples are discussed of the applicability of these methods to study of the rates of ferrous ion oxidation related to sulfate concentration. PMID:4441066

H- photodetachment and radiative attachment for astrophysical applications

NASA Astrophysics Data System (ADS)

McLaughlin, B. M.; Stancil, P. C.; Sadeghpour, H. R.; Forrey, R. C.

2017-06-01

We combine R-matrix calculations, asymptotic relations, and comparison to available experimental data to construct an H- photodetachment cross section reliable over a large range of photon energies and take into account the series of auto-detaching shape and Feshbach resonances between 10.92 and 14.35 eV. The accuracy of the cross section is controlled by ensuring that it satisfies all known oscillator strength sum rules, including contributions from the resonances and single-photon double-electron photodetachment. From the resulting recommended cross section, spontaneous and stimulated radiative attachment rate coefficients are obtained. Photodetachment rates are also computed for the standard interstellar radiation field, in diffuse and dense interstellar clouds, for blackbody radiation, and for high redshift distortion photons in the recombination epoch. Implications are investigated for these astrophysical radiation fields and epochs.

Solution of elliptic partial differential equations by fast Poisson solvers using a local relaxation factor. 1: One-step method

NASA Technical Reports Server (NTRS)

Chang, S. C.

1986-01-01

An algorithm for solving a large class of two- and three-dimensional nonseparable elliptic partial differential equations (PDE's) is developed and tested. It uses a modified D'Yakanov-Gunn iterative procedure in which the relaxation factor is grid-point dependent. It is easy to implement and applicable to a variety of boundary conditions. It is also computationally efficient, as indicated by the results of numerical comparisons with other established methods. Furthermore, the current algorithm has the advantage of possessing two important properties which the traditional iterative methods lack; that is: (1) the convergence rate is relatively insensitive to grid-cell size and aspect ratio, and (2) the convergence rate can be easily estimated by using the coefficient of the PDE being solved.

Two-stream Maxwellian kinetic theory of cloud droplet growth by condensation

NASA Technical Reports Server (NTRS)

Robinson, N. F.; Scott, W. T.

1981-01-01

A new growth rate formula (NGRF) is developed for the rate of growth of cloud droplets by condensation. The theory used is a modification of the Lees-Shankar theory in which the two-stream Maxwellian distribution function of Lees is used in Maxwell's method of moments to determine the transport of water vapor to and heat away from the droplet. Boundary conditions at the droplet are the usual conditions set in terms of accommodation coefficients, and the solution passes smoothly into diffusion flow in the far region. Comparisons are given between NGRF and the conventional formula showing close agreement (approximately 0.1%) for large radii with significant difference (approximately 5%) for small radii (not greater than 1 micron). Growth times for haze droplets in a Laktionov chamber are computed.

Update of Aircraft Profile Data for the Integrated Noise Model Computer Program. Volume 3. Appendix B: Aircraft Performance Coefficients

DTIC Science & Technology

1992-03-01

00 Name: LEAR 36/ TFE731 -2 ID: A/C Number 054 AC Type: JGA 2 ENGINES Rated Power: 3500 LB TOFLAP B C RT 1 20 0.438030E-01 0.105985E+01 0.1082240 2 10 0...00 0.OOOOOOE+00 O.OOOOOOE+00 O.OOOOOOE+00 B-28 Name: ASTRA 1125/ TFE731 -3A ID: A/C Number 062 AC Type: JGA 2 ENGINES Rated Power: 3700 LB TOFLAP B C RT...0.OOOOOOE+00 0.OOOOOOE+O0 0.OOOOOOE+00 Kla Klb K2 K3 0.OOOOOOE+00 O.O00000E+00 0.OOOOOOE+00 0.OOOOOOE+00 Name: CIT 3/ TFE731 -3-100S ID: A/C Number 095

A phoenics model for the triaxial loading of an initially cylindrical mass of rate-type material with provisions for bulging and yield

NASA Technical Reports Server (NTRS)

French, K. W., Jr.

1986-01-01

This work traces the response of a granular material via the Ten Coefficient Truesdell rate-type constituitive model into the simplest meaningful loading: the triaxial test configuration. A functional relation has been posed for computing the rather peculiar relation between average applied stress and average porosity. Using that relation an attack has been mounted on the dilemma that exists between dynamic and constitutive use of the pressure variable; that is relating dynamic pressure, thermodynamic pressure, stress deviator and higher stress invariants. The resolution was as a linear superposition with a one-way feedback, in that while the dynamic component could not effect the constituitive component, the converse was not true since density appears in the momentum transport relation.

Discharge ratings for tainter gates and roller gates at Lock and Dam No. 7 on the Mississippi River, La Crescent, Minnesota

USGS Publications Warehouse

Corsi, Steven R.; Schuler, J.G.

1995-01-01

Coefficients of discharge (Cgs) ranged fron 0.126 (hg = 1 foot) to 1.089 (hg = 10 feet) for tainter gates and from 0.050 (hg = 1 foot) to 0.302 (hg = 14 feet) for roller gates. Disch^ge was measured at three different tainter gates with the gates closed (hg = 0) to evaluate tH tainter-gate leakage-discharge relations. No measurable leakage was observed. The resulting equations can be used to compute discharge at Lock and Dam No. 7 for the tainter and re Her gates under normal flow conditions. Discharge rating tables for the tainter and roller gates are given with a headwater elevation of 639.00 feet normal pool elevation for selected tailwate" elevations and gate openings.

Uncertainty Analysis of Downscaled CMIP5 Precipitation Data for Louisiana, USA

NASA Astrophysics Data System (ADS)

Sumi, S. J.; Tamanna, M.; Chivoiu, B.; Habib, E. H.

2014-12-01

The downscaled CMIP3 and CMIP5 Climate and Hydrology Projections dataset contains fine spatial resolution translations of climate projections over the contiguous United States developed using two downscaling techniques (monthly Bias Correction Spatial Disaggregation (BCSD) and daily Bias Correction Constructed Analogs (BCCA)). The objective of this study is to assess the uncertainty of the CMIP5 downscaled general circulation models (GCM). We performed an analysis of the daily, monthly, seasonal and annual variability of precipitation downloaded from the Downscaled CMIP3 and CMIP5 Climate and Hydrology Projections website for the state of Louisiana, USA at 0.125° x 0.125° resolution. A data set of daily gridded observations of precipitation of a rectangular boundary covering Louisiana is used to assess the validity of 21 downscaled GCMs for the 1950-1999 period. The following statistics are computed using the CMIP5 observed dataset with respect to the 21 models: the correlation coefficient, the bias, the normalized bias, the mean absolute error (MAE), the mean absolute percentage error (MAPE), and the root mean square error (RMSE). A measure of variability simulated by each model is computed as the ratio of its standard deviation, in both space and time, to the corresponding standard deviation of the observation. The correlation and MAPE statistics are also computed for each of the nine climate divisions of Louisiana. Some of the patterns that we observed are: 1) Average annual precipitation rate shows similar spatial distribution for all the models within a range of 3.27 to 4.75 mm/day from Northwest to Southeast. 2) Standard deviation of summer (JJA) precipitation (mm/day) for the models maintains lower value than the observation whereas they have similar spatial patterns and range of values in winter (NDJ). 3) Correlation coefficients of annual precipitation of models against observation have a range of -0.48 to 0.36 with variable spatial distribution by model. 4) Most of the models show negative correlation coefficients in summer and positive in winter. 5) MAE shows similar spatial distribution for all the models within a range of 5.20 to 7.43 mm/day from Northwest to Southeast of Louisiana. 6) Highest values of correlation coefficients are found at seasonal scale within a range of 0.36 to 0.46.

A comprehensive combined experimental and computational framework for pre-clinical wear simulation of total knee replacements.

PubMed

Abdelgaied, A; Fisher, J; Jennings, L M

2018-02-01

A more robust pre-clinical wear simulation framework is required in order to simulate wider and higher ranges of activities, observed in different patient populations such as younger more active patients. Such a framework will help to understand and address the reported higher failure rates for younger and more active patients (National_Joint_Registry, 2016). The current study has developed and validated a comprehensive combined experimental and computational framework for pre-clinical wear simulation of total knee replacements (TKR). The input mechanical (elastic modulus and Poisson's ratio) and wear parameters of the moderately cross-linked ultra-high molecular weight polyethylene (UHMWPE) bearing material were independently measured from experimental studies under realistic test conditions, similar to the loading conditions found in the total knee replacements. The wear predictions from the computational wear simulation were validated against the direct experimental wear measurements for size 3 Sigma curved total knee replacements (DePuy, UK) in an independent experimental wear simulation study under three different daily activities; walking, deep squat, and stairs ascending kinematic conditions. The measured compressive mechanical properties of the moderately cross-linked UHMWPE material were more than 20% lower than that reported in the literature under tensile test conditions. The pin-on-plate wear coefficient of moderately cross-linked UHMWPE was significantly dependant of the contact stress and the degree of cross-shear at the articulating surfaces. The computational wear predictions for the TKR from the current framework were consistent and in a good agreement with the independent full TKR experimental wear simulation measurements, with 0.94 coefficient of determination of the framework. In addition, the comprehensive combined experimental and computational framework was able to explain the complex experimental wear trends from the three different daily activities investigated. Therefore, such a framework can be adopted as a pre-clinical simulation approach to optimise different designs, materials, as well as patient's specific total knee replacements for a range of activities. Copyright © 2017. Published by Elsevier Ltd.

Dynamics and Energetics of Deformable Evaporating Droplets at Intermediate Reynolds Numbers.

NASA Astrophysics Data System (ADS)

Haywood, Ross Jeffrey

The behaviour of vaporizing droplets, representative of droplets present in hydrocarbon fuel sprays, has been investigated. A finite volume numerical model using a non-orthogonal, adaptive grid has been developed to examine both steady deformed and transient deforming droplet behaviour. Computations are made of the shapes of, and the velocity, pressure, temperature and concentration fields around and within n-heptane droplets evaporating in high temperature air environments at intermediate Reynolds and Weber numbers (10 <= Re <= 100, We <= 10). The numerical model has been rigorously tested by comparison with existing theoretical and numerical solutions and experimental data for problems of intermediate Reynolds number flows over spheroids, inviscid deforming droplets, viscous oscillating droplets, and transient deforming liquid droplets subjected to electrostatic fields. Computations show steady deformed droplets assuming oblate shapes with major axes perpendicular to the mean flow direction. When based on volume equivalent diameters, existing quasi-steady correlations of Nusselt and Sherwood numbers (Renksizbulut and Yuen (1983), Haywood et al. (1989), and Renksizbulut et al. (1991)) for spherical droplets are in good agreement with the numerical results. Providing they are based on actual frontal area, the computed drag coefficients are also reasonably well predicted by the existing quasi-steady drag correlation (Haywood et al. (1989), Renksizbulut and Yuen (1983)). A new correlation is developed for the total drag coefficient of quasi-steady deformed vaporizing droplets. The computed transient histories of droplets injected with an initial Reynolds number of 100 into 1000 K air at 1 and 10 atmospheres ambient pressure show strongly damped initial oscillations at frequencies within 25 percent of the theoretical natural frequency of Lamb (1932). Gas phase shear induced circulation within the droplets is responsible for the observed strong damping and promotes the formation of prolate shapes. The computed rates of heat and mass transfer of transient deforming drops are well predicted by the quasi-steady correlations indicated above.

Recursive formulas for the partial fraction expansion of a rational function with multiple poles.

NASA Technical Reports Server (NTRS)

Chang, F.-C.

1973-01-01

The coefficients in the partial fraction expansion considered are given by Heaviside's formula. The evaluation of the coefficients involves the differential of a quotient of two polynomials. A simplified approach for the evaluation of the coefficients is discussed. Leibniz rule is applied and a recurrence formula is derived. A coefficient can also be determined from a system of simultaneous equations. Practical methods for the performance of the computational operations involved in both approaches are considered.

Symbolic computation of the Birkhoff normal form in the problem of stability of the triangular libration points

NASA Astrophysics Data System (ADS)

Shevchenko, I. I.

2008-05-01

The problem of stability of the triangular libration points in the planar circular restricted three-body problem is considered. A software package, intended for normalization of autonomous Hamiltonian systems by means of computer algebra, is designed so that normalization problems of high analytical complexity could be solved. It is used to obtain the Birkhoff normal form of the Hamiltonian in the given problem. The normalization is carried out up to the 6th order of expansion of the Hamiltonian in the coordinates and momenta. Analytical expressions for the coefficients of the normal form of the 6th order are derived. Though intermediary expressions occupy gigabytes of the computer memory, the obtained coefficients of the normal form are compact enough for presentation in typographic format. The analogue of the Deprit formula for the stability criterion is derived in the 6th order of normalization. The obtained floating-point numerical values for the normal form coefficients and the stability criterion confirm the results by Markeev (1969) and Coppola and Rand (1989), while the obtained analytical and exact numeric expressions confirm the results by Meyer and Schmidt (1986) and Schmidt (1989). The given computational problem is solved without constructing a specialized algebraic processor, i.e., the designed computer algebra package has a broad field of applicability.

Reports of investigations on: Derivation of an infinite-dilution activity coefficient model and application to two-component vapor/liquid equilibria data: Final report

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

Roper, V.P.; Kobayashi, R.

1988-02-01

Infinite-dilution fugacity coefficients were obtained for the system fluorene/phenanthrene at thirteen temperatures by fitting total pressure across the entire mole fraction range by a computer routine. A thermodynamically consistent routine, that allowed for both positive and negative pressure deviations from the ideal values, was used to correlate data over the full mole fraction range from 0 to 1. The four-suffix Margules activity coefficient model without modification essentially served this purpose since total pressures and total pressure derivatives with respect to mole fraction were negligible compared to pressure measurement precision. The water/ethanol system and binary systems comprised of aniline, chlorobenzene, acetonitrilemore » and other polar compounds were fit for total pressure across the entire mole fraction range for binary Vapor-Liquid-Equilbria (VLE) using the rigorous, thermodynamically consistent Gibbs-Duhem Relation derived by Ibl and Dodge. Data correlation was performed using a computer least squares procedure. Infinite-dilution fugacity coefficients were obtained using a modified Margules activity coefficient model.« less

Evaluation of MOSTAS computer code for predicting dynamic loads in two bladed wind turbines

NASA Technical Reports Server (NTRS)

Kaza, K. R. V.; Janetzke, D. C.; Sullivan, T. L.

1979-01-01

Calculated dynamic blade loads were compared with measured loads over a range of yaw stiffnesses of the DOE/NASA Mod-O wind turbine to evaluate the performance of two versions of the MOSTAS computer code. The first version uses a time-averaged coefficient approximation in conjunction with a multi-blade coordinate transformation for two bladed rotors to solve the equations of motion by standard eigenanalysis. The second version accounts for periodic coefficients while solving the equations by a time history integration. A hypothetical three-degree of freedom dynamic model was investigated. The exact equations of motion of this model were solved using the Floquet-Lipunov method. The equations with time-averaged coefficients were solved by standard eigenanalysis.

A fast collocation method for a variable-coefficient nonlocal diffusion model

NASA Astrophysics Data System (ADS)

Wang, Che; Wang, Hong

2017-02-01

We develop a fast collocation scheme for a variable-coefficient nonlocal diffusion model, for which a numerical discretization would yield a dense stiffness matrix. The development of the fast method is achieved by carefully handling the variable coefficients appearing inside the singular integral operator and exploiting the structure of the dense stiffness matrix. The resulting fast method reduces the computational work from O (N3) required by a commonly used direct solver to O (Nlog ⁡ N) per iteration and the memory requirement from O (N2) to O (N). Furthermore, the fast method reduces the computational work of assembling the stiffness matrix from O (N2) to O (N). Numerical results are presented to show the utility of the fast method.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

A new method for gravity field recovery based on frequency analysis of spherical harmonics

NASA Astrophysics Data System (ADS)

Cai, Lin; Zhou, Zebing

2017-04-01

All existing methods for gravity field recovery are mostly based on the space-wise and time-wise approach, whose core processes are constructing the observation equations and solving them by the least square method. It's should be pointed that the least square method means the approximation. On the other hand, we can directly and precisely obtain the coefficients of harmonics by computing the Fast Fourier Transform (FFT) when we do 1-D data (time series) analysis. So the question whether we directly and precisely obtain the coefficients of spherical harmonic by computing 2-D FFT of measurements of satellite gravity mission is of great significance, since this may guide us to a new understanding of the signal components of gravity field and make us determine it quickly by taking advantage of FFT. Like the 1-D data analysis, the 2-D FFT of measurements of satellite can be computed rapidly. If we can determine the relationship between spherical harmonics and 2-D Fourier frequencies and the transfer function from measurements to spherical coefficients, the question mentioned above can be solved. So the objective of this research project is to establish a new method based on frequency analysis of spherical harmonic, which directly compute the confidents of spherical harmonic of gravity field, which is differ from recovery by least squares. There is a one to one correspondence between frequency spectrum and the time series in 1-D FFT. The 2-D FFT has a similar relationship to 1-D FFT. Owing to the fact that any degree or order (higher than one) of spherical function has multi frequencies and these frequencies may be aliased. Fortunately, the elements and ratio of these frequencies of spherical function can be determined, and we can compute the coefficients of spherical function from 2-D FFT. This relationship can be written as equations and equivalent to a matrix, which is solid and can be derived in advance. Until now the relationship has be determined. Some preliminary results, which only compute lower degree spherical harmonics, indicates that the difference between the input (EGM2008) and output (coefficients from recovery) is smaller than 5E-17, while the minimal precision of computer software (Matlab) is 2.2204E-16.

Sensitivity derivatives for advanced CFD algorithm and viscous modelling parameters via automatic differentiation

NASA Technical Reports Server (NTRS)

Green, Lawrence L.; Newman, Perry A.; Haigler, Kara J.

1993-01-01

The computational technique of automatic differentiation (AD) is applied to a three-dimensional thin-layer Navier-Stokes multigrid flow solver to assess the feasibility and computational impact of obtaining exact sensitivity derivatives typical of those needed for sensitivity analyses. Calculations are performed for an ONERA M6 wing in transonic flow with both the Baldwin-Lomax and Johnson-King turbulence models. The wing lift, drag, and pitching moment coefficients are differentiated with respect to two different groups of input parameters. The first group consists of the second- and fourth-order damping coefficients of the computational algorithm, whereas the second group consists of two parameters in the viscous turbulent flow physics modelling. Results obtained via AD are compared, for both accuracy and computational efficiency with the results obtained with divided differences (DD). The AD results are accurate, extremely simple to obtain, and show significant computational advantage over those obtained by DD for some cases.

Passive air sampling theory for semivolatile organic compounds.

PubMed

Bartkow, Michael E; Booij, Kees; Kennedy, Karen E; Müller, Jochen F; Hawker, Darryl W

2005-07-01

The mathematical modelling underlying passive air sampling theory can be based on mass transfer coefficients or rate constants. Generally, these models have not been inter-related. Starting with basic models, the exchange of chemicals between the gaseous phase and the sampler is developed using mass transfer coefficients and rate constants. Importantly, the inter-relationships between the approaches are demonstrated by relating uptake rate constants and loss rate constants to mass transfer coefficients when either sampler-side or air-side resistance is dominating chemical exchange. The influence of sampler area and sampler volume on chemical exchange is discussed in general terms and as they relate to frequently used parameters such as sampling rates and time to equilibrium. Where air-side or sampler-side resistance dominates, an increase in the surface area of the sampler will increase sampling rates. Sampling rates are not related to the sampler/air partition coefficient (K(SV)) when air-side resistance dominates and increase with K(SV) when sampler-side resistance dominates.

Effect of Nasal Obstruction on Continuous Positive Airway Pressure Treatment: Computational Fluid Dynamics Analyses

PubMed Central

Wakayama, Tadashi; Suzuki, Masaaki; Tanuma, Tadashi

2016-01-01

Objective Nasal obstruction is a common problem in continuous positive airway pressure (CPAP) therapy for obstructive sleep apnea and limits treatment compliance. The purpose of this study is to model the effects of nasal obstruction on airflow parameters under CPAP using computational fluid dynamics (CFD), and to clarify quantitatively the relation between airflow velocity and pressure loss coefficient in subjects with and without nasal obstruction. Methods We conducted an observational cross-sectional study of 16 Japanese adult subjects, of whom 9 had nasal obstruction and 7 did not (control group). Three-dimensional reconstructed models of the nasal cavity and nasopharynx with a CPAP mask fitted to the nostrils were created from each subject’s CT scans. The digital models were meshed with tetrahedral cells and stereolithography formats were created. CPAP airflow simulations were conducted using CFD software. Airflow streamlines and velocity contours in the nasal cavities and nasopharynx were compared between groups. Simulation models were confirmed to agree with actual measurements of nasal flow rate and with pressure and flow rate in the CPAP machine. Results Under 10 cmH2O CPAP, average maximum airflow velocity during inspiration was 17.6 ± 5.6 m/s in the nasal obstruction group but only 11.8 ± 1.4 m/s in the control group. The average pressure drop in the nasopharynx relative to inlet static pressure was 2.44 ± 1.41 cmH2O in the nasal obstruction group but only 1.17 ± 0.29 cmH2O in the control group. The nasal obstruction and control groups were clearly separated by a velocity threshold of 13.5 m/s, and pressure loss coefficient threshold of approximately 10.0. In contrast, there was no significant difference in expiratory pressure in the nasopharynx between the groups. Conclusion This is the first CFD analysis of the effect of nasal obstruction on CPAP treatment. A strong correlation between the inspiratory pressure loss coefficient and maximum airflow velocity was found. PMID:26943335

An Inviscid Computational Study of the Space Shuttle Orbiter and Several Damaged Configurations

NASA Technical Reports Server (NTRS)

Prabhu, Ramadas K.; Merski, N. Ronald (Technical Monitor)

2004-01-01

Inviscid aerodynamic characteristics of the Space Shuttle Orbiter were computed in support of the Columbia Accident Investigation. The unstructured grid software FELISA was used and computations were done using freestream conditions corresponding to those in the NASA Langley 20-Inch Mach 6 CF4 tunnel test section. The angle of attack was held constant at 40 degrees. The baseline (undamaged) configuration and a large number of damaged configurations of the Orbiter were studied. Most of the computations were done on a half model. However, one set of computations was done using the full-model to study the effect of sideslip. The differences in the aerodynamic coefficients for the damaged and the baseline configurations were computed. Simultaneously with the computation reported here, tests were being done on a scale model of the Orbiter in the 20-Inch Mach 6 CF4 tunnel to measure the deltas . The present computations complemented the CF4 tunnel test, and provided aerodynamic coefficients of the Orbiter as well as its components. Further, they also provided details of the flow field.

Efficient path-based computations on pedigree graphs with compact encodings

PubMed Central

2012-01-01

A pedigree is a diagram of family relationships, and it is often used to determine the mode of inheritance (dominant, recessive, etc.) of genetic diseases. Along with rapidly growing knowledge of genetics and accumulation of genealogy information, pedigree data is becoming increasingly important. In large pedigree graphs, path-based methods for efficiently computing genealogical measurements, such as inbreeding and kinship coefficients of individuals, depend on efficient identification and processing of paths. In this paper, we propose a new compact path encoding scheme on large pedigrees, accompanied by an efficient algorithm for identifying paths. We demonstrate the utilization of our proposed method by applying it to the inbreeding coefficient computation. We present time and space complexity analysis, and also manifest the efficiency of our method for evaluating inbreeding coefficients as compared to previous methods by experimental results using pedigree graphs with real and synthetic data. Both theoretical and experimental results demonstrate that our method is more scalable and efficient than previous methods in terms of time and space requirements. PMID:22536898

LSENS, a general chemical kinetics and sensitivity analysis code for homogeneous gas-phase reactions. 2: Code description and usage

NASA Technical Reports Server (NTRS)

Radhakrishnan, Krishnan; Bittker, David A.

1994-01-01

LSENS, the Lewis General Chemical Kinetics Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 2 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 2 describes the code, how to modify it, and its usage, including preparation of the problem data file required to execute LSENS. Code usage is illustrated by several example problems, which further explain preparation of the problem data file and show how to obtain desired accuracy in the computed results. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Part 1 (NASA RP-1328) derives the governing equations describes the numerical solution procedures for the types of problems that can be solved by lSENS. Part 3 (NASA RP-1330) explains the kinetics and kinetics-plus-sensitivity-analysis problems supplied with LSENS and presents sample results.

Species-to-species rate coefficients for the H3+ + H2 reacting system

NASA Astrophysics Data System (ADS)

Sipilä, O.; Harju, J.; Caselli, P.

2017-10-01

Aims: We study whether or not rotational excitation can make a large difference to chemical models of the abundances of the H3+ isotopologs, including spin states, in physical conditions corresponding to starless cores and protostellar envelopes. Methods: We developed a new rate coefficient set for the chemistry of the H3+ isotopologs, allowing for rotational excitation, using previously published state-to-state rate coefficients. These new so-called species-to-species rate coefficients are compared with previously-used ground-state-to-species rate coefficients by calculating chemical evolution in variable physical conditions using a pseudo-time-dependent chemical code. Results: We find that the new species-to-species model produces different results to the ground state-to-species model at high density and toward increasing temperatures (T> 10 K). The most prominent difference is that the species-to-species model predicts a lower H3+ deuteration degree at high density owing to an increase of the rate coefficients of endothermic reactions that tend to decrease deuteration. For example at 20 K, the ground-state-to-species model overestimates the abundance of H2D+ by a factor of about two, while the abundance of D3+ can differ by up to an order of magnitude between the models. The spin-state abundance ratios of the various H3+ isotopologs are also affected, and the new model better reproduces recent observations of the abundances of ortho and para H2D+ and D2H+. The main caveat is that the applicability regime of the new rate coefficients depends on the critical densities of the various rotational transitions which vary with the abundances of the species and the temperature in dense clouds. Conclusions: The difference in the abundances of the H3+ isotopologs predicted by the species-to-species and ground state-to-species models is negligible at 10 K corresponding to physical conditions in starless cores, but inclusion of the excited states is very important in studies of deuteration at higher temperatures, for example in protostellar envelopes. The species-to-species rate coefficients provide a more realistic approach to the chemistry of the H3+ isotopologs than the ground-state-to-species rate coefficients do, and so the former should be adopted in chemical models describing the chemistry of the H3+ + H2 reacting system.

Development of a flocculation sub-model for a 3-D CFD model based on rectangular settling tanks.

PubMed

Gong, M; Xanthos, S; Ramalingam, K; Fillos, J; Beckmann, K; Deur, A; McCorquodale, J A

2011-01-01

To assess performance and evaluate alternatives to improve the efficiency of rectangular Gould II type final settling tanks (FSTs), New York City Department of Environmental Protection and City College of NY developed a 3D computer model depicting the actual structural configuration of the tanks and the current and proposed hydraulic and solids loading rates. Fluent 6.3.26™ was the base platform for the computational fluid dynamics (CFD) model, for which sub-models of the SS settling characteristics, turbulence, flocculation and rheology were incorporated. This was supplemented by field and bench scale experiments to quantify the coefficients integral to the sub-models. The 3D model developed can be used to consider different baffle arrangements, sludge withdrawal mechanisms and loading alternatives to the FSTs. Flocculation in the front half of the rectangular tank especially in the region before and after the inlet baffle is one of the vital parameters that influences the capture efficiency of SS. Flocculation could be further improved by capturing medium and small size particles by creating an additional zone with an in-tank baffle. This was one of the methods that was adopted in optimizing the performance of the tank where the CCNY 3D CFD model was used to locate the in-tank baffle position. This paper describes the development of the flocculation sub-model and the relationship of the flocculation coefficients in the known Parker equation to the initial mixed liquor suspended solids (MLSS) concentration X0. A new modified equation is proposed removing the dependency of the breakup coefficient to the initial value of X0 based on preliminary data using normal and low concentration mixed liquor suspended solids values in flocculation experiments performed.

Planning to avoid trouble in the operating room: experts' formulation of the preoperative plan.

PubMed

Zilbert, Nathan R; St-Martin, Laurent; Regehr, Glenn; Gallinger, Steven; Moulton, Carol-Anne

2015-01-01

The purpose of this study was to capture the preoperative plans of expert hepato-pancreato-biliary (HPB) surgeons with the goal of finding consistent aspects of the preoperative planning process. HPB surgeons were asked to think aloud when reviewing 4 preoperative computed tomography scans of patients with distal pancreatic tumors. The imaging features they identified and the planned actions they proposed were tabulated. Surgeons viewed the tabulated list of imaging features for each case and rated the relevance of each feature for their subsequent preoperative plan. Average rater intraclass correlation coefficients were calculated for each type of data collected (imaging features detected, planned actions reported, and relevance of each feature) to establish whether the surgeons were consistent with one another in their responses. Average rater intraclass correlation coefficient values greater than 0.7 were considered indicative of consistency. Division of General Surgery, University of Toronto. HPB surgeons affiliated with the University of Toronto. A total of 11 HPB surgeons thought aloud when reviewing 4 computed tomography scans. Surgeons were consistent in the imaging features they detected but inconsistent in the planned actions they reported. Of the HPB surgeons, 8 completed the assessment of feature relevance. For 3 of the 4 cases, the surgeons were consistent in rating the relevance of specific imaging features on their preoperative plans. These results suggest that HPB surgeons are consistent in some aspects of the preoperative planning process but not others. The findings further our understanding of the preoperative planning process and will guide future research on the best ways to incorporate the teaching and evaluation of preoperative planning into surgical training. Copyright © 2014 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

Determination of the Rate Coefficients of the SO2 plus O plus M yields SO3 plus M Reaction

NASA Technical Reports Server (NTRS)

Hwang, S. M.; Cooke, J. A.; De Witt, K. J.; Rabinowitz, M. J.

2010-01-01

Rate coefficients of the title reaction R(sub 31) (SO2 +O+M yields SO3 +M) and R(sub 56) (SO2 + HO2 yields SO3 +OH), important in the conversion of S(IV) to S(VI),were obtained at T =970-1150 K and rho (sub ave) = 16.2 micro mol/cubic cm behind reflected shock waves by a perturbation method. Shock-heated H2/ O2/Ar mixtures were perturbed by adding small amounts of SO2 (1%, 2%, and 3%) and the OH temporal profiles were then measured using laser absorption spectroscopy. Reaction rate coefficients were elucidated by matching the characteristic reaction times acquired from the individual experimental absorption profiles via simultaneous optimization of k(sub 31) and k(sub 56) values in the reaction modeling (for satisfactory matches to the observed characteristic times, it was necessary to take into account R(sub 56)). In the experimental conditions of this study, R(sub 31) is in the low-pressure limit. The rate coefficient expressions fitted using the combined data of this study and the previous experimental results are k(sub 31,0)/[Ar] = 2.9 10(exp 35) T(exp ?6.0) exp(?4780 K/T ) + 6.1 10(exp 24) T(exp ?3.0) exp(?1980 K/T ) cm(sup 6) mol(exp ?2)/ s at T = 300-2500 K; k(sub 56) = 1.36 10(exp 11) exp(?3420 K/T ) cm(exp 3)/mol/s at T = 970-1150 K. Computer simulations of typical aircraft engine environments, using the reaction mechanism with the above k(sub 31,0) and k(sub 56) expressions, gave the maximum S(IV) to S(VI) conversion yield of ca. 3.5% and 2.5% for the constant density and constant pressure flow condition, respectively. Moreover, maximum conversions occur at rather higher temperatures (?1200 K) than that where the maximum k(sub 31,0) value is located (approximately 800 K). This is because the conversion yield is dependent upon not only the k(sup 31,0) and k(sup 56) values (production flux) but also the availability of H, O, and HO2 in the system (consumption flux).

Fine and hyperfine collisional excitation of C6H by He

NASA Astrophysics Data System (ADS)

Walker, Kyle M.; Lique, François; Dawes, Richard

2018-01-01

Hydrogenated carbon chains have been detected in interstellar and circumstellar media and accurate modelling of their abundances requires collisional excitation rate coefficients with the most abundant species. Among them, the C6H molecule is one of the most abundant towards many lines of sight. Hence, we determined fine and hyperfine-resolved rate coefficients for the excitation of C6H(X2Π) due to collisions with He. We present the first interaction potential energy surface for the C6H-He system, obtained from highly correlated ab initio calculations and characterized by a large anisotropy due to the length of the molecule. We performed dynamical calculations for transitions among the first fine structure levels (up to J = 30.5) of both spin-orbit manifolds of C6H using the close-coupling method, and rate coefficients are determined for temperatures ranging from 5 to 100 K. The largest rate coefficients for even ΔJ transitions conserve parity, while parity-breaking rate coefficients are favoured for odd ΔJ. Spin-orbit changing rate coefficients are several orders of magnitude lower than transitions within a single manifold. State-to-state hyperfine-resolved cross-sections for the first levels (up to J = 13.5) in the Ω = 3/2 spin-orbit manifold are deduced using recoupling techniques. Rate coefficients are obtained and the propensity rule ΔJ = ΔF is seen. These new data will help determine the abundance of C6H in astrophysical environments such as cold dense molecular clouds, star-forming regions and circumstellar envelopes, and will help in the interpretation of the puzzling C6H-/C6H abundance ratios deduced from observations.