Science.gov

Sample records for atomic parameter model

  1. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

    PubMed

    Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

    2015-07-23

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  2. Atomic modeling of cryo-electron microscopy reconstructions – Joint refinement of model and imaging parameters

    PubMed Central

    Chapman, Michael S.; Trzynka, Andrew; Chapman, Brynmor K.

    2013-01-01

    When refining the fit of component atomic structures into electron microscopic reconstructions, use of a resolution-dependent atomic density function makes it possible to jointly optimize the atomic model and imaging parameters of the microscope. Atomic density is calculated by one-dimensional Fourier transform of atomic form factors convoluted with a microscope envelope correction and a low-pass filter, allowing refinement of imaging parameters such as resolution, by optimizing the agreement of calculated and experimental maps. A similar approach allows refinement of atomic displacement parameters, providing indications of molecular flexibility even at low resolution. A modest improvement in atomic coordinates is possible following optimization of these additional parameters. Methods have been implemented in a Python program that can be used in stand-alone mode for rigid-group refinement, or embedded in other optimizers for flexible refinement with stereochemical restraints. The approach is demonstrated with refinements of virus and chaperonin structures at resolutions of 9 through 4.5 Å, representing regimes where rigid-group and fully flexible parameterizations are appropriate. Through comparisons to known crystal structures, flexible fitting by RSRef is shown to be an improvement relative to other methods and to generate models with all-atom rms accuracies of 1.5–2.5 Å at resolutions of 4.5–6 Å. PMID:23376441

  3. Atomic modeling of cryo-electron microscopy reconstructions--joint refinement of model and imaging parameters.

    PubMed

    Chapman, Michael S; Trzynka, Andrew; Chapman, Brynmor K

    2013-04-01

    When refining the fit of component atomic structures into electron microscopic reconstructions, use of a resolution-dependent atomic density function makes it possible to jointly optimize the atomic model and imaging parameters of the microscope. Atomic density is calculated by one-dimensional Fourier transform of atomic form factors convoluted with a microscope envelope correction and a low-pass filter, allowing refinement of imaging parameters such as resolution, by optimizing the agreement of calculated and experimental maps. A similar approach allows refinement of atomic displacement parameters, providing indications of molecular flexibility even at low resolution. A modest improvement in atomic coordinates is possible following optimization of these additional parameters. Methods have been implemented in a Python program that can be used in stand-alone mode for rigid-group refinement, or embedded in other optimizers for flexible refinement with stereochemical restraints. The approach is demonstrated with refinements of virus and chaperonin structures at resolutions of 9 through 4.5 Å, representing regimes where rigid-group and fully flexible parameterizations are appropriate. Through comparisons to known crystal structures, flexible fitting by RSRef is shown to be an improvement relative to other methods and to generate models with all-atom rms accuracies of 1.5-2.5 Å at resolutions of 4.5-6 Å. PMID:23376441

  4. Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal.

    PubMed

    Lintuvuori, Juho; Straka, Michal; Vaara, Juha

    2007-03-01

    We present constant-pressure Monte Carlo simulations of nuclear magnetic resonance (NMR) spectral parameters, nuclear magnetic shielding relative to the free atom as well as nuclear quadrupole coupling, for atomic xenon dissolved in a model thermotropic liquid crystal. The solvent is described by Gay-Berne (GB) molecules with parametrization kappa=4.4, kappa{'}=20.0 , and mu=nu=1 . The reduced pressure of P{*}=2.0 is used. Previous simulations of a pure GB system with this parametrization have shown that upon lowering the temperature, the model exhibits isotropic, nematic, smectic- A , and smectic- B /molecular crystal phases. We introduce spherical xenon solutes and adjust the energy and length scales of the GB-Xe interaction to those of the GB-GB interaction. This is done through first principles quantum chemical calculations carried out for a dimer of model mesogens as well as the mesogen-xenon complex. We preparametrize quantum chemically the Xe nuclear shielding and quadrupole coupling tensors when interacting with the model mesogen, and use the parametrization in a pairwise additive fashion in the analysis of the simulation. We present the temperature evolution of {129/131}Xe shielding and 131Xe quadrupole coupling in the different phases of the GB model. From the simulations, separate isotropic and anisotropic contributions to the experimentally available total shielding can be obtained. At the experimentally relevant concentration, the presence of the xenon atoms does not significantly affect the phase behavior as compared to the pure GB model. The simulations reproduce many of the characteristic experimental features of Xe NMR in real thermotropic LCs: Discontinuity in the value or trends of the shielding and quadrupole coupling at the nematic-isotropic and smectic-A-nematic phase transitions, nonlinear shift evolution in the nematic phase reflecting the behavior of the orientational order parameter, and decreasing shift in the smectic-A phase. The last

  5. Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal

    NASA Astrophysics Data System (ADS)

    Lintuvuori, Juho; Straka, Michal; Vaara, Juha

    2007-03-01

    We present constant-pressure Monte Carlo simulations of nuclear magnetic resonance (NMR) spectral parameters, nuclear magnetic shielding relative to the free atom as well as nuclear quadrupole coupling, for atomic xenon dissolved in a model thermotropic liquid crystal. The solvent is described by Gay-Berne (GB) molecules with parametrization κ=4.4 , κ'=20.0 , and μ=ν=1 . The reduced pressure of P⋆=2.0 is used. Previous simulations of a pure GB system with this parametrization have shown that upon lowering the temperature, the model exhibits isotropic, nematic, smectic- A , and smectic- B /molecular crystal phases. We introduce spherical xenon solutes and adjust the energy and length scales of the GB-Xe interaction to those of the GB-GB interaction. This is done through first principles quantum chemical calculations carried out for a dimer of model mesogens as well as the mesogen-xenon complex. We preparametrize quantum chemically the Xe nuclear shielding and quadrupole coupling tensors when interacting with the model mesogen, and use the parametrization in a pairwise additive fashion in the analysis of the simulation. We present the temperature evolution of Xe129/131 shielding and Xe131 quadrupole coupling in the different phases of the GB model. From the simulations, separate isotropic and anisotropic contributions to the experimentally available total shielding can be obtained. At the experimentally relevant concentration, the presence of the xenon atoms does not significantly affect the phase behavior as compared to the pure GB model. The simulations reproduce many of the characteristic experimental features of Xe NMR in real thermotropic LCs: Discontinuity in the value or trends of the shielding and quadrupole coupling at the nematic-isotropic and smectic- A -nematic phase transitions, nonlinear shift evolution in the nematic phase reflecting the behavior of the orientational order parameter, and decreasing shift in the smectic- A phase. The last

  6. Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.

    PubMed

    Reinhardt, Aleks; Doye, Jonathan P K; Noya, Eva G; Vega, Carlos

    2012-11-21

    We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging. PMID:23181323

  7. "Bohr's Atomic Model."

    ERIC Educational Resources Information Center

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  8. Stochastic models for atomic clocks

    NASA Technical Reports Server (NTRS)

    Barnes, J. A.; Jones, R. H.; Tryon, P. V.; Allan, D. W.

    1983-01-01

    For the atomic clocks used in the National Bureau of Standards Time Scales, an adequate model is the superposition of white FM, random walk FM, and linear frequency drift for times longer than about one minute. The model was tested on several clocks using maximum likelihood techniques for parameter estimation and the residuals were acceptably random. Conventional diagnostics indicate that additional model elements contribute no significant improvement to the model even at the expense of the added model complexity.

  9. Computer Modeling Of Atomization

    NASA Technical Reports Server (NTRS)

    Giridharan, M.; Ibrahim, E.; Przekwas, A.; Cheuch, S.; Krishnan, A.; Yang, H.; Lee, J.

    1994-01-01

    Improved mathematical models based on fundamental principles of conservation of mass, energy, and momentum developed for use in computer simulation of atomization of jets of liquid fuel in rocket engines. Models also used to study atomization in terrestrial applications; prove especially useful in designing improved industrial sprays - humidifier water sprays, chemical process sprays, and sprays of molten metal. Because present improved mathematical models based on first principles, they are minimally dependent on empirical correlations and better able to represent hot-flow conditions that prevail in rocket engines and are too severe to be accessible for detailed experimentation.

  10. Nondipole Photoionization Parameters of Atomic Mercury

    NASA Astrophysics Data System (ADS)

    Banerjee, T.; Manson, S. T.

    2005-05-01

    Over the past few years, photoionization parameters have been found to be affected by nondipole terms at much lower energies than was known earlier [1,2]. The primary motivation for the present investigation is to study the effect of interchannel coupling involving E1 and E2 photoionization channels from subshells with large orbital angular momentum (l>2). In an extension of earlier work [3], the nondipole photoelectron angular distribution asymmetry parameters γandδ from the 6s and 5d subshells of atomic mercury have been obtained in the energy range from the respective thresholds up to 45 au. Relativistic-Random-Phase Approximation (RRPA) theory at various levels of truncation of the RRPA was used which allowed us to pinpoint the effects of interchannel coupling. The role of interchannel coupling between the 6s and 5d photoionization channels and the 4f channels in both the dipole (E1) and the quadrupole (E2) manifolds has been detailed and has been found to be of considerable significance. This work was supported by DST and NSF. [1] A. Derevianko, W. R. Johnson and K. T. Cheng , At. Data Nucl. Data Tables 73, 153 (1999). [2] O. Hemmers, et al, Phys. Rev. Lett. 91, 053002 (2003); 93, 11301 (2004). [3] P. C. Deshmukh, Radiation Phys. and Chem. 70, 515 (2004) and references therein.

  11. Semiclassical model for atoms

    PubMed Central

    Pearson, Ralph G.

    1981-01-01

    The energies of several two- and three-electron atoms, in both ground states and excited states, are calculated by a very simple semiclassical model. The only change from Bohr's original method is to replace definite orbits by probability distribution functions based on classical dynamics. The energies are better than Hartree-Fock values. There is still a need for an exchange-energy correction. Images PMID:16593047

  12. Physical conditions in the cool parts of prominences and spicules - The effects of model atom level truncation on the derived plasma parameters

    NASA Technical Reports Server (NTRS)

    Landman, D. A.

    1986-01-01

    The effects on calculated lower-level population densities of the truncation of Na and Sr(+) model atoms are determined in the context of the present spectral diagnostic scheme for solar prominences and spicules. It is shown that neglect of the upper atomic levels in Na, in particular, leads to overestimates in electron density and gas pressure by factors of about 2 and about 4, respectively, and to underestimates in the degree of hydrogen ionization and in the line-of-sight thickness of emitting material again by factors of about 2 and about 4, respectively. The implications of the revised emitting region extents, in particular, on the validity of the diagnostic method for these features are discussed.

  13. Tight Binding Models in Cold Atoms Physics

    NASA Astrophysics Data System (ADS)

    Zakrzewski, J.

    2007-05-01

    Cold atomic gases placed in optical lattice potentials offer a unique tool to study simple tight binding models. Both the standard cases known from the condensed matter theory as well as novel situations may be addressed. Cold atoms setting allows for a precise control of parameters of the systems discussed, stimulating new questions and problems. The attempts to treat disorder in a controlled fashion are addressed in detail.

  14. Origin of the Universal Three-body Parameter in Atomic Efimov Physic

    NASA Astrophysics Data System (ADS)

    Naidon, Pascal; Endo, Shimpei; Ueda, Masahito

    2013-05-01

    Several experiments with different kinds of ultra-cold atoms have revealed that the three-body parameter that fixes the Efimov spectrum of few-atom systems near broad Feshbach resonances is universally determined by the atoms' van der Waals length. Using model potential calculations we find that the three-body parameter originates from a deformation of the three-atom system due to universal two-body correlations at separations on the order of the van der Waals length scale. This simple physical picture is consistent with the universality of the three-body parameter observed in the experiments, as well as previous numerical calculations. It explains why the low-energy physics of three bosonic atoms near a broad resonance is solely determined by their two-body parameters.

  15. A Quantum Model of Atoms (the Energy Levels of Atoms).

    ERIC Educational Resources Information Center

    Rafie, Francois

    2001-01-01

    Discusses the model for all atoms which was developed on the same basis as Bohr's model for the hydrogen atom. Calculates the radii and the energies of the orbits. Demonstrates how the model obeys the de Broglie's hypothesis that the moving electron exhibits both wave and particle properties. (Author/ASK)

  16. Linking Item Response Model Parameters.

    PubMed

    van der Linden, Wim J; Barrett, Michelle D

    2016-09-01

    With a few exceptions, the problem of linking item response model parameters from different item calibrations has been conceptualized as an instance of the problem of test equating scores on different test forms. This paper argues, however, that the use of item response models does not require any test score equating. Instead, it involves the necessity of parameter linking due to a fundamental problem inherent in the formal nature of these models-their general lack of identifiability. More specifically, item response model parameters need to be linked to adjust for the different effects of the identifiability restrictions used in separate item calibrations. Our main theorems characterize the formal nature of these linking functions for monotone, continuous response models, derive their specific shapes for different parameterizations of the 3PL model, and show how to identify them from the parameter values of the common items or persons in different linking designs. PMID:26155754

  17. "Electronium": A Quantum Atomic Teaching Model.

    ERIC Educational Resources Information Center

    Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John

    2002-01-01

    Outlines an alternative atomic model to the probability model, the descriptive quantum atomic model Electronium. Discusses the way in which it is intended to support students in learning quantum-mechanical concepts. (Author/MM)

  18. Parameter extraction and transistor models

    NASA Technical Reports Server (NTRS)

    Rykken, Charles; Meiser, Verena; Turner, Greg; Wang, QI

    1985-01-01

    Using specified mathematical models of the MOSFET device, the optimal values of the model-dependent parameters were extracted from data provided by the Jet Propulsion Laboratory (JPL). Three MOSFET models, all one-dimensional were used. One of the models took into account diffusion (as well as convection) currents. The sensitivity of the models was assessed for variations of the parameters from their optimal values. Lines of future inquiry are suggested on the basis of the behavior of the devices, of the limitations of the proposed models, and of the complexity of the required numerical investigations.

  19. Ultrahigh-resolution study of protein atomic displacement parameters at cryotemperatures obtained with a helium cryostat.

    PubMed

    Petrova, Tatiana; Ginell, Stephan; Mitschler, Andre; Hazemann, Isabelle; Schneider, Thomas; Cousido, Alexandra; Lunin, Vladimir Y; Joachimiak, Andrzej; Podjarny, Alberto

    2006-12-01

    Two X-ray data sets for a complex of human aldose reductase (h-AR) with the inhibitor IDD 594 and the cofactor NADP(+) were collected from two different parts of the same crystal to a resolution of 0.81 A at 15 and 60 K using cold helium gas as cryogen. The contribution of temperature to the atomic B values was estimated by comparison of the independently refined models. It was found that although being slightly different for different kinds of atoms, the differences (deltaB) in the isotropic equivalents B of atomic displacement parameters (ADPs) were approximately constant (about 1.7 A(2)) for well ordered atoms as the temperature was increased from 15 to 60 K. The mean value of this difference varied according to the number of non-H atoms covalently bound to the parent atom. Atoms having a B value of higher than 8 A(2) at 15 K showed much larger deviations of deltaB from the average value, which might reflect partial occupancy of atomic sites. An analysis of the anisotropy of ADPs for individual atoms revealed an increase in the isotropy of ADPs with the increase of the temperature from 15 to 60 K. In a separate experiment, a 0.93 A resolution data set was collected from a different crystal of the same complex at 100 K using cold nitrogen as a cryogen. The effects of various errors on the atomic B values were estimated by comparison of the refined models and the temperature-dependent component was inferred. It was found that both decreasing the data redundancy and increasing the resolution cutoff led to an approximately constant increase in atomic B values for well ordered atoms. PMID:17139089

  20. Estimation of pharmacokinetic model parameters.

    PubMed

    Timcenko, A; Reich, D L; Trunfio, G

    1995-01-01

    This paper addresses the problem of estimating the depth of anesthesia in clinical practice where many drugs are used in combination. The aim of the project is to use pharmacokinetically-derived data to predict episodes of light anesthesia. The weighted linear combination of anesthetic drug concentrations was computed using a stochastic pharmacokinetic model. The clinical definition of light anesthesia was based on the hemodynamic consequences of autonomic nervous system responses to surgical stimuli. A rule-based expert system was used to review anesthesia records to determine instances of light anesthesia using hemodynamic criteria. It was assumed that light anesthesia was a direct consequence of the weighted linear combination of drug concentrations in the patient's body that decreased below a certain threshold. We augmented traditional two-compartment models with a stochastic component of anesthetics' concentrations to compensate for interpatient pharmacokinetic and pharmacodynamic variability. A cohort of 532 clinical anesthesia cases was examined and parameters of two compartment pharmacokinetic models for 6 intravenously administered anesthetic drugs (fentanyl, thiopenthal, morphine, propofol, midazolam, ketamine) were estimated, as well as the parameters for 2 inhalational anesthetics (N2O and isoflurane). These parameters were then prospectively applied to 22 cases that were not used for parameter estimation, and the predictive ability of the pharmacokinetic model was determined. The goal of the study is the development of a pharmacokinetic model that will be useful in predicting light anesthesia in the clinically relevant circumstance where many drugs are used concurrently. PMID:8563327

  1. Parameter identification in continuum models

    NASA Technical Reports Server (NTRS)

    Banks, H. T.; Crowley, J. M.

    1983-01-01

    Approximation techniques for use in numerical schemes for estimating spatially varying coefficients in continuum models such as those for Euler-Bernoulli beams are discussed. The techniques are based on quintic spline state approximations and cubic spline parameter approximations. Both theoretical and numerical results are presented.

  2. Parameter estimation for transformer modeling

    NASA Astrophysics Data System (ADS)

    Cho, Sung Don

    Large Power transformers, an aging and vulnerable part of our energy infrastructure, are at choke points in the grid and are key to reliability and security. Damage or destruction due to vandalism, misoperation, or other unexpected events is of great concern, given replacement costs upward of $2M and lead time of 12 months. Transient overvoltages can cause great damage and there is much interest in improving computer simulation models to correctly predict and avoid the consequences. EMTP (the Electromagnetic Transients Program) has been developed for computer simulation of power system transients. Component models for most equipment have been developed and benchmarked. Power transformers would appear to be simple. However, due to their nonlinear and frequency-dependent behaviors, they can be one of the most complex system components to model. It is imperative that the applied models be appropriate for the range of frequencies and excitation levels that the system experiences. Thus, transformer modeling is not a mature field and newer improved models must be made available. In this work, improved topologically-correct duality-based models are developed for three-phase autotransformers having five-legged, three-legged, and shell-form cores. The main problem in the implementation of detailed models is the lack of complete and reliable data, as no international standard suggests how to measure and calculate parameters. Therefore, parameter estimation methods are developed here to determine the parameters of a given model in cases where available information is incomplete. The transformer nameplate data is required and relative physical dimensions of the core are estimated. The models include a separate representation of each segment of the core, including hysteresis of the core, lambda-i saturation characteristic, capacitive effects, and frequency dependency of winding resistance and core loss. Steady-state excitation, and de-energization and re-energization transients

  3. Determination of variable atom parameters in ionic crystals by electrostatic calculations

    SciTech Connect

    Fujino, T.; Morss, L.R.

    1987-03-01

    An electrostatic method to determine variable atom parameters in ionic crystals with experimentally determined unit cell parameters and space group is proposed. The atom parameters are usually chosen to give the maximum Madelung constant. However, when these atom parameters generate interatomic distances at least one of which is less than a critical distance, which comes from repulsion between atoms, the atom parameters corresponding to that distance are assigned. Applicability was examined for three cases: TiO/sub 2/ (rutile), UCl/sub 3/, and ..beta..-Rb/sub 2/GeF/sub 6/. Agreement between the atom parameters of this method and of literature was good. Some discussion is presented on the basis of this method. In ionic crystals, the atoms with variable parameters are set first using the geometrical arrangement which is the most stable in an electrostatic sense, and then real distances are fixed under the interaction of repulsive forces. 34 references, 7 figures, 5 tables.

  4. Simulation-based Extraction of Key Material Parameters from Atomic Force Microscopy

    NASA Astrophysics Data System (ADS)

    Alsafi, Huseen; Peninngton, Gray

    Models for the atomic force microscopy (AFM) tip and sample interaction contain numerous material parameters that are often poorly known. This is especially true when dealing with novel material systems or when imaging samples that are exposed to complicated interactions with the local environment. In this work we use Monte Carlo methods to extract sample material parameters from the experimental AFM analysis of a test sample. The parameterized theoretical model that we use is based on the Virtual Environment for Dynamic AFM (VEDA) [1]. The extracted material parameters are then compared with the accepted values for our test sample. Using this procedure, we suggest a method that can be used to successfully determine unknown material properties in novel and complicated material systems. We acknowledge Fisher Endowment Grant support from the Jess and Mildred Fisher College of Science and Mathematics,Towson University.

  5. Nagaoka's atomic model and hyperfine interactions.

    PubMed

    Inamura, Takashi T

    2016-01-01

    The prevailing view of Nagaoka's "Saturnian" atom is so misleading that today many people have an erroneous picture of Nagaoka's vision. They believe it to be a system involving a 'giant core' with electrons circulating just outside. Actually, though, in view of the Coulomb potential related to the atomic nucleus, Nagaoka's model is exactly the same as Rutherford's. This is true of the Bohr atom, too. To give proper credit, Nagaoka should be remembered together with Rutherford and Bohr in the history of the atomic model. It is also pointed out that Nagaoka was a pioneer of understanding hyperfine interactions in order to study nuclear structure. PMID:27063182

  6. Atomic scale modeling of boron transient diffusion in silicon

    SciTech Connect

    Caturla, M. J.; Diaz de la Rubia, T.; Foad, M.; Giles, M.; Johnson, M. D.; Law, M.; Lilak, A.

    1998-06-17

    We presents results from a predictive atomic level simulation of Boron diffusion in Silicon under a wide variety of implant and annealing conditions. The parameters for this simulation have been extracted from first principle approximation models and molecular dynamics simulations. The results are compared with experiments showing good agreement in all cases. The parameters and reactions used have been implemented into a continuum-level model simulator.

  7. The Hydrogen Atom: The Rutherford Model

    NASA Astrophysics Data System (ADS)

    Tilton, Homer Benjamin

    1996-06-01

    Early this century Ernest Rutherford established the nuclear model of the hydrogen atom, presently taught as representing the best visual model after modification by Niels Bohr and Arnold Sommerfeld. It replaced the so-called "plum pudding" model of J. J. Thomson which held sway previously. While the Rutherford model represented a large step forward in our understanding of the hydrogen atom, questions remained, and still do.

  8. The Completeness Criterion in Atomic Modeling

    NASA Astrophysics Data System (ADS)

    Liedahl, Duane A.

    2000-10-01

    I discuss two variations on the completeness theme in atomic modeling; missing lines as they affect the performance of spectral synthesis codes, and missing configurations as they affect the theoretical emissivities of bright lines, with emphasis on the latter. It is shown that the detrimental effects of working with incomplete atomic models can overshadow those brought about by working with less-than-perfect atomic rates. Atomic models can be brought up to an acceptable level of completeness in a fairly straightforward manner, and on a reasonably short timescale, whereas the long-term goal of comprehensive accuracy is unlikely to be reached on the timescale of the current generation of X-ray observatories. A near-term, albeit imperfect, solution is to hybridize atomic models used to synthesize spectra. A hybrid atomic model is one for which a large-scale atomic model, in which completeness is achieved at the expense of accuracy, is augmented with more accurate atomic quantities as they become available.

  9. Optimization of electrothermal atomization parameters for simultaneous multielement atomic absorption spectrometry

    USGS Publications Warehouse

    Harnly, J.M.; Kane, J.S.

    1984-01-01

    The effect of the acid matrix, the measurement mode (height or area), the atomizer surface (unpyrolyzed and pyrolyzed graphite), the atomization mode (from the wall or from a platform), and the atomization temperature on the simultaneous electrothermal atomization of Co, Cr, Cu, Fe, Mn, Mo, Ni, V, and Zn was examined. The 5% HNO3 matrix gave rise to severe irreproducibility using a pyrolyzed tube unless the tube was properly "prepared". The 5% HCl matrix did not exhibit this problem, and no problems were observed with either matrix using an unpyrolized tube or a pyrolyzed platform. The 5% HCl matrix gave better sensitivities with a pyrolyzed tube but the two matrices were comparable for atomization from a platform. If Mo and V are to be analyzed with the other seven elements, a high atomization temperature (2700??C or greater) is necessary regardless of the matrix, the measurement mode, the atomization mode, or the atomizer surface. Simultaneous detection limits (peak height with pyrolyzed tube atomization) were comparable to those of conventional atomic absorption spectrometry using electrothermal atomization above 280 nm. Accuracies and precisions of ??10-15% were found in the 10 to 120 ng mL-1 range for the analysis of NBS acidified water standards.

  10. Atomic modeling of the plasma EUV sources

    NASA Astrophysics Data System (ADS)

    Sasaki, Akira; Sunahara, Atsushi; Furukawa, Hiroyuki; Nishihara, Katsunobu; Nishikawa, Takeshi; Koike, Fumihiro; Tanuma, Hajime

    2009-09-01

    We present the development of population kinetics models for tin plasmas that can be employed to design an EUV source for microlithography. The atomic kinetic code is constrained for the requirement that the model must be able to calculate spectral emissivity and opacity that can be used in radiation hydrodynamic simulations. Methods to develop compact and reliable atomic model with an appropriate set of atomic states are discussed. Specifically, after investigation of model dependencies and comparison experiment, we improve the effect of configuration interaction and the treatment of satellite lines. Using the present atomic model we discuss the temperature and density dependencies of the emissivity, as well as conditions necessary to obtain high efficiency EUV power at λ = 13.5 nm.

  11. Parameter estimation for distributed parameter models of complex, flexible structures

    NASA Technical Reports Server (NTRS)

    Taylor, Lawrence W., Jr.

    1991-01-01

    Distributed parameter modeling of structural dynamics has been limited to simple spacecraft configurations because of the difficulty of handling several distributed parameter systems linked at their boundaries. Although there is other computer software able to generate such models or complex, flexible spacecraft, unfortunately, neither is suitable for parameter estimation. Because of this limitation the computer software PDEMOD is being developed for the express purposes of modeling, control system analysis, parameter estimation and structure optimization. PDEMOD is capable of modeling complex, flexible spacecraft which consist of a three-dimensional network of flexible beams and rigid bodies. Each beam has bending (Bernoulli-Euler or Timoshenko) in two directions, torsion, and elongation degrees of freedom. The rigid bodies can be attached to the beam ends at any angle or body location. PDEMOD is also capable of performing parameter estimation based on matching experimental modal frequencies and static deflection test data. The underlying formulation and the results of using this approach for test data of the Mini-MAST truss will be discussed. The resulting accuracy of the parameter estimates when using such limited data can impact significantly the instrumentation requirements for on-orbit tests.

  12. Atomic Calculations with a One-Parameter, Single Integral Method.

    ERIC Educational Resources Information Center

    Baretty, Reinaldo; Garcia, Carmelo

    1989-01-01

    Presents an energy function E(p) containing a single integral and one variational parameter, alpha. Represents all two-electron integrals within the local density approximation as a single integral. Identifies this as a simple treatment for use in an introductory quantum mechanics course. (MVL)

  13. A Nonlinear Model for Fuel Atomization in Spray Combustion

    NASA Technical Reports Server (NTRS)

    Liu, Nan-Suey (Technical Monitor); Ibrahim, Essam A.; Sree, Dave

    2003-01-01

    Most gas turbine combustion codes rely on ad-hoc statistical assumptions regarding the outcome of fuel atomization processes. The modeling effort proposed in this project is aimed at developing a realistic model to produce accurate predictions of fuel atomization parameters. The model involves application of the nonlinear stability theory to analyze the instability and subsequent disintegration of the liquid fuel sheet that is produced by fuel injection nozzles in gas turbine combustors. The fuel sheet is atomized into a multiplicity of small drops of large surface area to volume ratio to enhance the evaporation rate and combustion performance. The proposed model will effect predictions of fuel sheet atomization parameters such as drop size, velocity, and orientation as well as sheet penetration depth, breakup time and thickness. These parameters are essential for combustion simulation codes to perform a controlled and optimized design of gas turbine fuel injectors. Optimizing fuel injection processes is crucial to improving combustion efficiency and hence reducing fuel consumption and pollutants emissions.

  14. Ion-Atom and Atom-Atom Collisional Processes and Modeling of Stellar Atmospheres

    NASA Astrophysics Data System (ADS)

    Mihajlov, A. A.; Ignjatovic, Lj. M.; Sreckovic, V. A.; Dimitrijevic, M. S.; Dimitrijevic, M. S.

    2015-09-01

    We report the results obtained in our previous works on the influence of two groups of collisional processes (ion--atom and atom--atom) on the optical and kinetic properties of weakly ionised plasma. The first group includes radiative processes of the photodissociation/association type and radiative charge exchange, the second one -- chemi-ionisation/recombination processes. The effect of the radiative processed is assessed by comparing their intensities with those of the known competing processed in application to the solar photosphere and to the photospheres of DB white dwarfs. The studied chemi-ionisation/recombination processes are considered from the viewpoint of their influence on the populations of the excited states of the hydrogen atom (the Sun and an M-type red dwarf with an effective temperature of 3800~K) and helium atom (DB white dwarfs). The effect of these processes on the populations of the excited states of the hydrogen atom has been studied using the PHOENIX code, which generates the model of the considered atmosphere. The reported results demonstrate the unquestionable influence of the considered radiative and chemi- ionisation/recombination processes on the optical properties and on the kinetics of the weakly ionised layers in stellar atmospheres. It can be expected that the reported results will be a sufficient reason for including these processes in the models of stellar atmospheres.

  15. PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms.

    PubMed

    Rusu, Victor H; Baron, Riccardo; Lins, Roberto D

    2014-11-11

    A novel four-bead coarse-grained (CG) model for carbohydrates denoted PITOMBA was devised using a bottom-up approach based on the atomistic GROMOS 53A6GLYC force field and on experimental thermodynamical data. The model was developed to be used in conjunction with the SPC CG water model (J. Chem. Phys. 2011, 134, 084110) and the GROMOS force field functional form. Explicit electrostatic interactions are considered by assigning point charges to each CG bead. Validation of the model is presented to a variety of structural and thermodynamic properties for mono- and oligosaccharides in solution. In addition, the model development philosophy allows for prompt extensions to include hexopyranose chains with diverse glycosidic linkages and branches. PMID:26584387

  16. Modeling sympathetic cooling of molecules by ultracold atoms

    NASA Astrophysics Data System (ADS)

    Lim, Jongseok; Frye, Matthew D.; Hutson, Jeremy M.; Tarbutt, M. R.

    2015-11-01

    We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li and CaF-Rb collisions, using model Lennard-Jones potentials adjusted to give typical values for the s -wave scattering length. Together with trajectory calculations, these differential cross sections are used to simulate the cooling of the molecules, the heating of the atoms, and the loss of atoms from the trap. We show that a hard-sphere collision model based on an energy-dependent momentum transport cross section accurately predicts the molecule cooling rate but underestimates the rates of atom heating and loss. Our simulations suggest that Rb is a more effective coolant than Li for ground-state molecules, and that the cooling dynamics is less sensitive to the exact value of the s -wave scattering length when Rb is used. Using realistic experimental parameters, we find that molecules can be sympathetically cooled to 100 μ K in about 10 s. By applying evaporative cooling to the atoms, the cooling rate can be increased and the final temperature of the molecules can be reduced to 1 μ K within 30 s.

  17. Parameter Estimation of Partial Differential Equation Models

    PubMed Central

    Xun, Xiaolei; Cao, Jiguo; Mallick, Bani; Carroll, Raymond J.; Maity, Arnab

    2013-01-01

    Partial differential equation (PDE) models are commonly used to model complex dynamic systems in applied sciences such as biology and finance. The forms of these PDE models are usually proposed by experts based on their prior knowledge and understanding of the dynamic system. Parameters in PDE models often have interesting scientific interpretations, but their values are often unknown, and need to be estimated from the measurements of the dynamic system in the present of measurement errors. Most PDEs used in practice have no analytic solutions, and can only be solved with numerical methods. Currently, methods for estimating PDE parameters require repeatedly solving PDEs numerically under thousands of candidate parameter values, and thus the computational load is high. In this article, we propose two methods to estimate parameters in PDE models: a parameter cascading method and a Bayesian approach. In both methods, the underlying dynamic process modeled with the PDE model is represented via basis function expansion. For the parameter cascading method, we develop two nested levels of optimization to estimate the PDE parameters. For the Bayesian method, we develop a joint model for data and the PDE, and develop a novel hierarchical model allowing us to employ Markov chain Monte Carlo (MCMC) techniques to make posterior inference. Simulation studies show that the Bayesian method and parameter cascading method are comparable, and both outperform other available methods in terms of estimation accuracy. The two methods are demonstrated by estimating parameters in a PDE model from LIDAR data. PMID:24363476

  18. Parameter Estimation of Partial Differential Equation Models.

    PubMed

    Xun, Xiaolei; Cao, Jiguo; Mallick, Bani; Carroll, Raymond J; Maity, Arnab

    2013-01-01

    Partial differential equation (PDE) models are commonly used to model complex dynamic systems in applied sciences such as biology and finance. The forms of these PDE models are usually proposed by experts based on their prior knowledge and understanding of the dynamic system. Parameters in PDE models often have interesting scientific interpretations, but their values are often unknown, and need to be estimated from the measurements of the dynamic system in the present of measurement errors. Most PDEs used in practice have no analytic solutions, and can only be solved with numerical methods. Currently, methods for estimating PDE parameters require repeatedly solving PDEs numerically under thousands of candidate parameter values, and thus the computational load is high. In this article, we propose two methods to estimate parameters in PDE models: a parameter cascading method and a Bayesian approach. In both methods, the underlying dynamic process modeled with the PDE model is represented via basis function expansion. For the parameter cascading method, we develop two nested levels of optimization to estimate the PDE parameters. For the Bayesian method, we develop a joint model for data and the PDE, and develop a novel hierarchical model allowing us to employ Markov chain Monte Carlo (MCMC) techniques to make posterior inference. Simulation studies show that the Bayesian method and parameter cascading method are comparable, and both outperform other available methods in terms of estimation accuracy. The two methods are demonstrated by estimating parameters in a PDE model from LIDAR data. PMID:24363476

  19. Phase-sensitive measurements of order parameters for ultracold atoms through two-particle interferometry.

    PubMed

    Kitagawa, Takuya; Aspect, Alain; Greiner, Markus; Demler, Eugene

    2011-03-18

    Nontrivial symmetry of order parameters is crucial in some of the most interesting quantum many-body states of ultracold atoms as well as condensed matter systems. Examples in cold atoms include p-wave Feshbach molecules and d-wave paired states of fermions that could be realized in optical lattices in the Hubbard regime. Identifying these states in experiments requires measurements of the relative phase of different components of the entangled pair wave function. We propose and discuss two schemes for such phase-sensitive measurements, based on two-particle interference revealed in atom-atom or atomic density correlations. Our schemes can also be used for relative phase measurements for nontrivial particle-hole order parameters, such as d-density wave order. PMID:21469872

  20. Understanding Parameter Invariance in Unidimensional IRT Models

    ERIC Educational Resources Information Center

    Rupp, Andre A.; Zumbo, Bruno D.

    2006-01-01

    One theoretical feature that makes item response theory (IRT) models those of choice for many psychometric data analysts is parameter invariance, the equality of item and examinee parameters from different examinee populations or measurement conditions. In this article, using the well-known fact that item and examinee parameters are identical only…

  1. A Newtonian Model of the Hydrogen Atom

    NASA Astrophysics Data System (ADS)

    Espinosa, James; Woodyard, James

    2010-03-01

    Classical physics was deemed useless in atomic physics in the early 1900's by the vast majority of the physics community. There were multiple problems that were believed to be insoluble, such as blackbody radiation and the photoelectric and Compton effects. Another outstanding problem had been the explanation of atomic spectra. By the 1920's, a very powerful theory called quantum mechanics was created which explained all atomic experiments. Nevertheless, a few physicists, most notably Albert Einstein, rejected this theory on the grounds that it did not give a complete description of the microscopic world. Another more radical view held by Walter Ritz is that Newtonian physics is applicable to all of atomic physics. Over the last couple of years, we have presented classical explanations of many of the ``insoluble'' problems given by textbooks. We will present a model of the hydrogen atom that stays within the framework of Newton. Using only the assumption that the stable building blocks of matter are the electron, positron, and neutrino, we will deduce the following results from our model: orbital stability, line spectra, and scattering cross sections for electrons and protons. We will also qualitatively demonstrate how to explain the lifetime of excited states.

  2. Model parameter updating using Bayesian networks

    SciTech Connect

    Treml, C. A.; Ross, Timothy J.

    2004-01-01

    This paper outlines a model parameter updating technique for a new method of model validation using a modified model reference adaptive control (MRAC) framework with Bayesian Networks (BNs). The model parameter updating within this method is generic in the sense that the model/simulation to be validated is treated as a black box. It must have updateable parameters to which its outputs are sensitive, and those outputs must have metrics that can be compared to that of the model reference, i.e., experimental data. Furthermore, no assumptions are made about the statistics of the model parameter uncertainty, only upper and lower bounds need to be specified. This method is designed for situations where a model is not intended to predict a complete point-by-point time domain description of the item/system behavior; rather, there are specific points, features, or events of interest that need to be predicted. These specific points are compared to the model reference derived from actual experimental data. The logic for updating the model parameters to match the model reference is formed via a BN. The nodes of this BN consist of updateable model input parameters and the specific output values or features of interest. Each time the model is executed, the input/output pairs are used to adapt the conditional probabilities of the BN. Each iteration further refines the inferred model parameters to produce the desired model output. After parameter updating is complete and model inputs are inferred, reliabilities for the model output are supplied. Finally, this method is applied to a simulation of a resonance control cooling system for a prototype coupled cavity linac. The results are compared to experimental data.

  3. Global Model Analysis by Parameter Space Partitioning

    ERIC Educational Resources Information Center

    Pitt, Mark A.; Kim, Woojae; Navarro, Daniel J.; Myung, Jay I.

    2006-01-01

    To model behavior, scientists need to know how models behave. This means learning what other behaviors a model can produce besides the one generated by participants in an experiment. This is a difficult problem because of the complexity of psychological models (e.g., their many parameters) and because the behavioral precision of models (e.g.,…

  4. RECURSIVE PARAMETER ESTIMATION OF HYDROLOGIC MODELS

    EPA Science Inventory

    Proposed is a nonlinear filtering approach to recursive parameter estimation of conceptual watershed response models in state-space form. he conceptual model state is augmented by the vector of free parameters which are to be estimated from input-output data, and the extended Kal...

  5. Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.

    PubMed

    Vanommeslaeghe, K; Raman, E Prabhu; MacKerell, A D

    2012-12-21

    Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these simulations, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters, and partial atomic charges is required. In the present article, algorithms for the assignment of parameters and charges for the CHARMM General Force Field (CGenFF) are presented. These algorithms rely on the existing parameters and charges that were determined as part of the parametrization of the force field. Bonded parameters are assigned based on the similarity between the atom types that define said parameters, while charges are determined using an extended bond-charge increment scheme. Charge increments were optimized to reproduce the charges on model compounds that were part of the parametrization of the force field. A "penalty score" is returned for every bonded parameter and charge, allowing the user to quickly and conveniently assess the quality of the force field representation of different parts of the compound of interest. Case studies are presented to clarify the functioning of the algorithms and the significance of their output data. PMID:23145473

  6. Atomic Data Applications for Supernova Modeling

    NASA Astrophysics Data System (ADS)

    Fontes, Christopher J.

    2013-06-01

    The modeling of supernovae (SNe) incorporates a variety of disciplines, including hydrodynamics, radiation transport, nuclear physics and atomic physics. These efforts require numerical simulation of the final stages of a star's life, the supernova explosion phase, and the radiation that is subsequently emitted by the supernova remnant, which can occur over a time span of tens of thousands of years. While there are several different types of SNe, they all emit radiation in some form. The measurement and interpretation of these spectra provide important information about the structure of the exploding star and the supernova engine. In this talk, the role of atomic data is highlighted as iit pertains to the modeling of supernova spectra. Recent applications [1,2] involve the Los Alamos OPLIB opacity database, which has been used to provide atomic opacities for modeling supernova plasmas under local thermodynamic equilibrium (LTE) conditions. Ongoing work includes the application of atomic data generated by the Los Alamos suite of atomic physics codes under more complicated, non-LTE conditions [3]. As a specific, recent example, a portion of the x-ray spectrum produced by Tycho's supernova remnant (SN 1572) will be discussed [4]. [1] C.L. Fryer et al, Astrophys. J. 707, 193 (2009). [2] C.L. Fryer et al, Astrophys. J. 725, 296 (2009). [3] C.J. Fontes et al, Conference Proceedings for ICPEAC XXVII, J. of Phys: Conf. Series 388, 012022 (2012). [4] K.A. Eriksen et al, Presentation at the 2012 AAS Meeting (Austin, TX). (This work was performed under the auspices of the U.S. Department of Energy by Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396.)

  7. A computer model for liquid jet atomization in rocket thrust chambers

    NASA Astrophysics Data System (ADS)

    Giridharan, M. G.; Lee, J. G.; Krishnan, A.; Yang, H. Q.; Ibrahim, E.; Chuech, S.; Przekwas, A. J.

    1991-12-01

    The process of atomization has been used as an efficient means of burning liquid fuels in rocket engines, gas turbine engines, internal combustion engines, and industrial furnaces. Despite its widespread application, this complex hydrodynamic phenomenon has not been well understood, and predictive models for this process are still in their infancy. The difficulty in simulating the atomization process arises from the relatively large number of parameters that influence it, including the details of the injector geometry, liquid and gas turbulence, and the operating conditions. In this study, numerical models are developed from first principles, to quantify factors influencing atomization. For example, the surface wave dynamics theory is used for modeling the primary atomization and the droplet energy conservation principle is applied for modeling the secondary atomization. The use of empirical correlations has been minimized by shifting the analyses to fundamental levels. During applications of these models, parametric studies are performed to understand and correlate the influence of relevant parameters on the atomization process. The predictions of these models are compared with existing experimental data. The main tasks of this study were the following: development of a primary atomization model; development of a secondary atomization model; development of a model for impinging jets; development of a model for swirling jets; and coupling of the primary atomization model with a CFD code.

  8. Optical analogs of model atoms in fields

    SciTech Connect

    Milonni, P.W.

    1991-05-02

    The equivalence of the paraxial wave equation to a time-dependent Schroedinger equation is exploited to construct optical analogs of model atoms in monochromatic fields. The approximation of geometrical optics provides the analog of the corresponding classical mechanics. Optical analogs of Rabi oscillations, photoionization, stabilization, and the Kramers-Henneberger transformation are discussed. One possibility for experimental realization of such optical analogs is proposed. These analogs may be useful for studies of quantum chaos'' when the ray trajectories are chaotic. 9 refs.

  9. Parameter Invariance in the Rasch Model.

    ERIC Educational Resources Information Center

    Davison, Mark L.; Chen, Tsuey-Hwa

    This paper explores a logistic regression procedure for estimating item parameters in the Rasch model and testing the hypothesis of item parameter invariance across several groups/populations. Rather than using item responses directly, the procedure relies on "pseudo-paired comparisons" (PC) statistics defined over all possible pairs of items.…

  10. Exploiting intrinsic fluctuations to identify model parameters.

    PubMed

    Zimmer, Christoph; Sahle, Sven; Pahle, Jürgen

    2015-04-01

    Parameterisation of kinetic models plays a central role in computational systems biology. Besides the lack of experimental data of high enough quality, some of the biggest challenges here are identification issues. Model parameters can be structurally non-identifiable because of functional relationships. Noise in measured data is usually considered to be a nuisance for parameter estimation. However, it turns out that intrinsic fluctuations in particle numbers can make parameters identifiable that were previously non-identifiable. The authors present a method to identify model parameters that are structurally non-identifiable in a deterministic framework. The method takes time course recordings of biochemical systems in steady state or transient state as input. Often a functional relationship between parameters presents itself by a one-dimensional manifold in parameter space containing parameter sets of optimal goodness. Although the system's behaviour cannot be distinguished on this manifold in a deterministic framework it might be distinguishable in a stochastic modelling framework. Their method exploits this by using an objective function that includes a measure for fluctuations in particle numbers. They show on three example models, immigration-death, gene expression and Epo-EpoReceptor interaction, that this resolves the non-identifiability even in the case of measurement noise with known amplitude. The method is applied to partially observed recordings of biochemical systems with measurement noise. It is simple to implement and it is usually very fast to compute. This optimisation can be realised in a classical or Bayesian fashion. PMID:26672148

  11. Robust parameter estimation method for bilinear model

    NASA Astrophysics Data System (ADS)

    Ismail, Mohd Isfahani; Ali, Hazlina; Yahaya, Sharipah Soaad S.

    2015-12-01

    This paper proposed the method of parameter estimation for bilinear model, especially on BL(1,0,1,1) model without and with the presence of additive outlier (AO). In this study, the estimated parameters for BL(1,0,1,1) model are using nonlinear least squares (LS) method and also through robust approaches. The LS method employs the Newton-Raphson (NR) iterative procedure in estimating the parameters of bilinear model, but, using LS in estimating the parameters can be affected with the occurrence of outliers. As a solution, this study proposed robust approaches in dealing with the problem of outliers specifically on AO in BL(1,0,1,1) model. In robust estimation method, for improvement, we proposed to modify the NR procedure with robust scale estimators. We introduced two robust scale estimators namely median absolute deviation (MADn) and Tn in linear autoregressive model, AR(1) that be adequate and suitable for bilinear BL(1,0,1,1) model. We used the estimated parameter value in AR(1) model as an initial value in estimating the parameter values of BL(1,0,1,1) model. The investigation of the performance of LS and robust estimation methods in estimating the coefficients of BL(1,0,1,1) model is carried out through simulation study. The achievement of performance for both methods will be assessed in terms of bias values. Numerical results present that, the robust estimation method performs better than LS method in estimating the parameters without and with the presence of AO.

  12. A Green's function quantum average atom model

    DOE PAGESBeta

    Starrett, Charles Edward

    2015-05-21

    A quantum average atom model is reformulated using Green's functions. This allows integrals along the real energy axis to be deformed into the complex plane. The advantage being that sharp features such as resonances and bound states are broadened by a Lorentzian with a half-width chosen for numerical convenience. An implementation of this method therefore avoids numerically challenging resonance tracking and the search for weakly bound states, without changing the physical content or results of the model. A straightforward implementation results in up to a factor of 5 speed-up relative to an optimized orbital based code.

  13. Atom-Role-Based Access Control Model

    NASA Astrophysics Data System (ADS)

    Cai, Weihong; Huang, Richeng; Hou, Xiaoli; Wei, Gang; Xiao, Shui; Chen, Yindong

    Role-based access control (RBAC) model has been widely recognized as an efficient access control model and becomes a hot research topic of information security at present. However, in the large-scale enterprise application environments, the traditional RBAC model based on the role hierarchy has the following deficiencies: Firstly, it is unable to reflect the role relationships in complicated cases effectively, which does not accord with practical applications. Secondly, the senior role unconditionally inherits all permissions of the junior role, thus if a user is under the supervisor role, he may accumulate all permissions, and this easily causes the abuse of permission and violates the least privilege principle, which is one of the main security principles. To deal with these problems, we, after analyzing permission types and role relationships, proposed the concept of atom role and built an atom-role-based access control model, called ATRBAC, by dividing the permission set of each regular role based on inheritance path relationships. Through the application-specific analysis, this model can well meet the access control requirements.

  14. Quantum Transport Modeling of Atomic Nanostructures on Silicon

    NASA Astrophysics Data System (ADS)

    Smeu, Manuel

    Surface effects can adversely influence the performance of a nanoelectronic device, but may also lead to new functionality. The focus of this thesis is to theoretically study the role of surfaces in nanoelectronics. Our theoretical analysis is from atomic first principles achieved by combining density functional theory with the Keldysh nonequilibrium Green's function approach. This technique allows for all atoms in a system to be treated on an equal footing without any phenomenological parameters. The first part of the thesis considers conduction through a molecule with no substrate to illustrate the sort of system typically modeled in transport calculations. Two Au electrodes are bridged by a substituted benzenediamine molecule (R = CH3, NH2, OH) where an H atom is removed to form a radical that may behave as a spin filter, depending on the R group. Next is considered a π-stacked line of ethylbenzene molecules on the Si(100) surface, where the Si atoms are explicitly included in the calculation. Although the molecules conduct electrons at certain energies, a channel occurs through the substrate, which can dominate the conductance. The use of substituent groups to modulate the electron transport properties of such wires is also investigated, showing that the conductance of the molecular wire could be tuned to dominate over the substrate. Finally, the conductance of the Si(111)-7 × 7 metallic surface is studied. Inspired by experiments suggesting that atomic steps reduce the surface conductance, the atomic structure and transport properties of such steps are examined, revealing that dimer atom buckling along the step edges is the primary culprit since it leads to an opening of a local band gap at the step.

  15. Mg I as a probe of the solar chromosphere - The atomic model

    NASA Technical Reports Server (NTRS)

    Mauas, Pablo J.; Avrett, Eugene H.; Loeser, Rudolf

    1988-01-01

    This paper presents a complete atomic model for Mg I line synthesis, where all the atomic parameters are based on recent experimental and theoretical data. It is shown how the computed profiles at 4571 A and 5173 A are influenced by the choice of these parameters and the number of levels included in the model atom. In addition, observed profiles of the 5173 A b2 line and theoretical profiles for comparison (based on a recent atmospheric model for the average quiet sun) are presented.

  16. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  17. Models and parameters for environmental radiological assessments

    SciTech Connect

    Miller, C W

    1984-01-01

    This book presents a unified compilation of models and parameters appropriate for assessing the impact of radioactive discharges to the environment. Models examined include those developed for the prediction of atmospheric and hydrologic transport and deposition, for terrestrial and aquatic food-chain bioaccumulation, and for internal and external dosimetry. Chapters have been entered separately into the data base. (ACR)

  18. Making It Visual: Creating a Model of the Atom

    ERIC Educational Resources Information Center

    Pringle, Rose M.

    2004-01-01

    This article describes a lesson in which students construct Bohr's planetary model of the atom. Niels Bohr's atomic model provides a framework for discussing with middle and high school students the historical development of our understanding of the structure of the atom. The model constructed in this activity will enable students to visualize the…

  19. Alpha-cluster model of atomic nuclei

    NASA Astrophysics Data System (ADS)

    Sosin, Zbigniew; Błocki, Jan; Kallunkathariyil, Jinesh; Łukasik, Jerzy; Pawłowski, Piotr

    2016-05-01

    The description of a nuclear system in its ground state and at low excitations based on the equation of state (EoS) around normal density is presented. In the expansion of the EoS around the saturation point, additional spin polarization terms are taken into account. These terms, together with the standard symmetry term, are responsible for the appearance of the α-like clusters in the ground-state configurations of the N = Z even-even nuclei. At the nuclear surface these clusters can be identified as alpha particles. A correction for the surface effects is introduced for atomic nuclei. Taking into account an additional interaction between clusters the binding energies and sizes of the considered nuclei are very accurately described. The limits of the EoS parameters are established from the properties of the α, 3He and t particles.

  20. Computer Model Of Fragmentation Of Atomic Nuclei

    NASA Technical Reports Server (NTRS)

    Wilson, John W.; Townsend, Lawrence W.; Tripathi, Ram K.; Norbury, John W.; KHAN FERDOUS; Badavi, Francis F.

    1995-01-01

    High Charge and Energy Semiempirical Nuclear Fragmentation Model (HZEFRG1) computer program developed to be computationally efficient, user-friendly, physics-based program for generating data bases on fragmentation of atomic nuclei. Data bases generated used in calculations pertaining to such radiation-transport applications as shielding against radiation in outer space, radiation dosimetry in outer space, cancer therapy in laboratories with beams of heavy ions, and simulation studies for designing detectors for experiments in nuclear physics. Provides cross sections for production of individual elements and isotopes in breakups of high-energy heavy ions by combined nuclear and Coulomb fields of interacting nuclei. Written in ANSI FORTRAN 77.

  1. Analysis of Modeling Parameters on Threaded Screws.

    SciTech Connect

    Vigil, Miquela S.; Brake, Matthew Robert; Vangoethem, Douglas

    2015-06-01

    Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry cause issues when generating a mesh of the model. This paper will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.

  2. Atomic mechanism of internal friction in a model metallic glass

    NASA Astrophysics Data System (ADS)

    Yu, Hai-Bin; Samwer, Konrad

    2014-10-01

    Internal friction (IF) describes the ability of materials to damp out mechanical oscillations. It is a crucial engineering parameter and also conveys unique microscopic information about structural defects, transport phenomena, and phase transformations in solids. While IF predominately results from lattice defects in crystalline materials, the origin of IF remains unclear in disordered materials, like metallic glasses. In this paper, we study the atomic rearrangements that govern IF in a model metallic glass, via numerical simulations of dynamical mechanical spectroscopy together with structural analysis. We identify cooperative and avalanchelike thermal-driven excitations as an underlying mechanism and demonstrate a linearlike relation between the concentrations of these excitations and the values of IF. Structurally, these excitations can be hindered, and thus suppress IF, by slow atoms that usually associate with full icosahedral symmetry. Our results also provide practical guides in tuning IF in metallic glasses from atomistic perspectives.

  3. Parameter Estimation of Spacecraft Fuel Slosh Model

    NASA Technical Reports Server (NTRS)

    Gangadharan, Sathya; Sudermann, James; Marlowe, Andrea; Njengam Charles

    2004-01-01

    Fuel slosh in the upper stages of a spinning spacecraft during launch has been a long standing concern for the success of a space mission. Energy loss through the movement of the liquid fuel in the fuel tank affects the gyroscopic stability of the spacecraft and leads to nutation (wobble) which can cause devastating control issues. The rate at which nutation develops (defined by Nutation Time Constant (NTC can be tedious to calculate and largely inaccurate if done during the early stages of spacecraft design. Pure analytical means of predicting the influence of onboard liquids have generally failed. A strong need exists to identify and model the conditions of resonance between nutation motion and liquid modes and to understand the general characteristics of the liquid motion that causes the problem in spinning spacecraft. A 3-D computerized model of the fuel slosh that accounts for any resonant modes found in the experimental testing will allow for increased accuracy in the overall modeling process. Development of a more accurate model of the fuel slosh currently lies in a more generalized 3-D computerized model incorporating masses, springs and dampers. Parameters describing the model include the inertia tensor of the fuel, spring constants, and damper coefficients. Refinement and understanding the effects of these parameters allow for a more accurate simulation of fuel slosh. The current research will focus on developing models of different complexity and estimating the model parameters that will ultimately provide a more realistic prediction of Nutation Time Constant obtained through simulation.

  4. Effects of detuning and atomic motion parameter on the dynamical behavior of the entanglement between two-level atom and SU(1,1) quantum system

    NASA Astrophysics Data System (ADS)

    Abdel-Khalek, S.; Quthami, M.; Ahmed, M. M. A.

    2015-02-01

    In this paper, we study the dynamics of the atomic inversion and von Neumann entropy for a moving and non-moving two-level atom interacting with multi SU(1,1) quantum system. The wave function and system density matrix using specific initial conditions are obtained. The effects of initial atomic state position and detuning parameters are examined in the absence and presence of the atomic motion effect. Important phenomena such as entanglement sudden death, sudden birth and long-living entanglement are explored during time evolution. The results show that the detuning parameter and excitation number is very useful in generating a high amount of entanglement.

  5. Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

    PubMed Central

    2014-01-01

    The cationic dummy atom approach provides a powerful nonbonded description for a range of alkaline-earth and transition-metal centers, capturing both structural and electrostatic effects. In this work we refine existing literature parameters for octahedrally coordinated Mn2+, Zn2+, Mg2+, and Ca2+, as well as providing new parameters for Ni2+, Co2+, and Fe2+. In all the cases, we are able to reproduce both M2+–O distances and experimental solvation free energies, which has not been achieved to date for transition metals using any other model. The parameters have also been tested using two different water models and show consistent performance. Therefore, our parameters are easily transferable to any force field that describes nonbonded interactions using Coulomb and Lennard-Jones potentials. Finally, we demonstrate the stability of our parameters in both the human and Escherichia coli variants of the enzyme glyoxalase I as showcase systems, as both enzymes are active with a range of transition metals. The parameters presented in this work provide a valuable resource for the molecular simulation community, as they extend the range of metal ions that can be studied using classical approaches, while also providing a starting point for subsequent parametrization of new metal centers. PMID:24670003

  6. Force field independent metal parameters using a nonbonded dummy model.

    PubMed

    Duarte, Fernanda; Bauer, Paul; Barrozo, Alexandre; Amrein, Beat Anton; Purg, Miha; Aqvist, Johan; Kamerlin, Shina Caroline Lynn

    2014-04-24

    The cationic dummy atom approach provides a powerful nonbonded description for a range of alkaline-earth and transition-metal centers, capturing both structural and electrostatic effects. In this work we refine existing literature parameters for octahedrally coordinated Mn(2+), Zn(2+), Mg(2+), and Ca(2+), as well as providing new parameters for Ni(2+), Co(2+), and Fe(2+). In all the cases, we are able to reproduce both M(2+)-O distances and experimental solvation free energies, which has not been achieved to date for transition metals using any other model. The parameters have also been tested using two different water models and show consistent performance. Therefore, our parameters are easily transferable to any force field that describes nonbonded interactions using Coulomb and Lennard-Jones potentials. Finally, we demonstrate the stability of our parameters in both the human and Escherichia coli variants of the enzyme glyoxalase I as showcase systems, as both enzymes are active with a range of transition metals. The parameters presented in this work provide a valuable resource for the molecular simulation community, as they extend the range of metal ions that can be studied using classical approaches, while also providing a starting point for subsequent parametrization of new metal centers. PMID:24670003

  7. An all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical forcefields.

    PubMed

    Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N

    2009-05-01

    Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function. PMID:18837035

  8. Blind estimation of compartmental model parameters.

    PubMed

    Di Bella, E V; Clackdoyle, R; Gullberg, G T

    1999-03-01

    Computation of physiologically relevant kinetic parameters from dynamic PET or SPECT imaging requires knowledge of the blood input function. This work is concerned with developing methods to accurately estimate these kinetic parameters blindly; that is, without use of a directly measured blood input function. Instead, only measurements of the output functions--the tissue time-activity curves--are used. The blind estimation method employed here minimizes a set of cross-relation equations, from which the blood term has been factored out, to determine compartmental model parameters. The method was tested with simulated data appropriate for dynamic SPECT cardiac perfusion imaging with 99mTc-teboroxime and for dynamic PET cerebral blood flow imaging with 15O water. The simulations did not model the tomographic process. Noise levels typical of the respective modalities were employed. From three to eight different regions were simulated, each with different time-activity curves. The time-activity curve (24 or 70 time points) for each region was simulated with a compartment model. The simulation used a biexponential blood input function and washin rates between 0.2 and 1.3 min(-1) and washout rates between 0.2 and 1.0 min(-1). The system of equations was solved numerically and included constraints to bound the range of possible solutions. From the cardiac simulations, washin was determined to within a scale factor of the true washin parameters with less than 6% bias and 12% variability. 99mTc-teboroxime washout results had less than 5% bias, but variability ranged from 14% to 43%. The cerebral blood flow washin parameters were determined with less than 5% bias and 4% variability. The washout parameters were determined with less than 4% bias, but had 15-30% variability. Since washin is often the parameter of most use in clinical studies, the blind estimation approach may eliminate the current necessity of measuring the input function when performing certain dynamic studies

  9. Atomic Models for Motional Stark Effects Diagnostics

    SciTech Connect

    Gu, M F; Holcomb, C; Jayakuma, J; Allen, S; Pablant, N A; Burrell, K

    2007-07-26

    We present detailed atomic physics models for motional Stark effects (MSE) diagnostic on magnetic fusion devices. Excitation and ionization cross sections of the hydrogen or deuterium beam traveling in a magnetic field in collisions with electrons, ions, and neutral gas are calculated in the first Born approximation. The density matrices and polarization states of individual Stark-Zeeman components of the Balmer {alpha} line are obtained for both beam into plasma and beam into gas models. A detailed comparison of the model calculations and the MSE polarimetry and spectral intensity measurements obtained at the DIII-D tokamak is carried out. Although our beam into gas models provide a qualitative explanation for the larger {pi}/{sigma} intensity ratios and represent significant improvements over the statistical population models, empirical adjustment factors ranging from 1.0-2.0 must still be applied to individual line intensities to bring the calculations into full agreement with the observations. Nevertheless, we demonstrate that beam into gas measurements can be used successfully as calibration procedures for measuring the magnetic pitch angle through {pi}/{sigma} intensity ratios. The analyses of the filter-scan polarization spectra from the DIII-D MSE polarimetry system indicate unknown channel and time dependent light contaminations in the beam into gas measurements. Such contaminations may be the main reason for the failure of beam into gas calibration on MSE polarimetry systems.

  10. Parameter Estimation for Viscoplastic Material Modeling

    NASA Technical Reports Server (NTRS)

    Saleeb, Atef F.; Gendy, Atef S.; Wilt, Thomas E.

    1997-01-01

    A key ingredient in the design of engineering components and structures under general thermomechanical loading is the use of mathematical constitutive models (e.g. in finite element analysis) capable of accurate representation of short and long term stress/deformation responses. In addition to the ever-increasing complexity of recent viscoplastic models of this type, they often also require a large number of material constants to describe a host of (anticipated) physical phenomena and complicated deformation mechanisms. In turn, the experimental characterization of these material parameters constitutes the major factor in the successful and effective utilization of any given constitutive model; i.e., the problem of constitutive parameter estimation from experimental measurements.

  11. Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.

    PubMed

    Yang, Zhong-Zhi; Wang, Jian-Jiang; Zhao, Dong-Xia

    2014-09-01

    To promote accuracy of the atom-bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, the reference charge is set up in the expression of the total energy potential function. We select over 700 model molecules most of which model metalloprotein molecules that come from Protein Data Bank. We set reference charges for different apparent valence states of transition metals and calibrate the parameters of reference charges, valence state electronegativities, and valence state hardnesses for ABEEMσπ through linear regression and least square method. These parameters can be used to calculate charge distributions of metalloproteins containing transition metal atoms (Sc-Zn, Y-Cd, and Lu-Hg). Compared the results of ABEEMσπ charge distributions with those obtained by ab initio method, the quite good linear correlations of the two kinds of charge distributions are shown. The reason why the STO-3G basis set in Mulliken population analysis for the parameter calibration is specially explained in detail. Furthermore, ABEEMσπ method can also quickly and quite accurately calculate dipole moments of molecules. Molecular dynamics optimizations of five metalloproteins as the examples show that their structures obtained by ABEEMσπ fluctuating charge polarizable force field are very close to the structures optimized by the ab initio MP2/6–311G method. This means that the ABEEMσπ/MM can now be applied to molecular dynamics simulations of systems that contain metalloproteins with good accuracy. PMID:25042901

  12. Testing Linear Models for Ability Parameters in Item Response Models

    ERIC Educational Resources Information Center

    Glas, Cees A. W.; Hendrawan, Irene

    2005-01-01

    Methods for testing hypotheses concerning the regression parameters in linear models for the latent person parameters in item response models are presented. Three tests are outlined: A likelihood ratio test, a Lagrange multiplier test and a Wald test. The tests are derived in a marginal maximum likelihood framework. They are explicitly formulated…

  13. Scaling Performance Assessments: A Comparison of One-Parameter and Two-Parameter Partial Credit Models.

    ERIC Educational Resources Information Center

    Fitzpatrick, Anne R.; And Others

    1996-01-01

    One-parameter (1PPC) and two-parameter partial credit (2PPC) models were compared using real and simulated data with constructed response items present. Results suggest that the more flexible three-parameter logistic-2PPC model combination produces better model fit than the combination of the one-parameter logistic and the 1PPC models. (SLD)

  14. Operation of the computer model for microenvironment atomic oxygen exposure

    NASA Technical Reports Server (NTRS)

    Bourassa, R. J.; Gillis, J. R.; Gruenbaum, P. E.

    1995-01-01

    A computer model for microenvironment atomic oxygen exposure has been developed to extend atomic oxygen modeling capability to include shadowing and reflections. The model uses average exposure conditions established by the direct exposure model and extends the application of these conditions to treat surfaces of arbitrary shape and orientation.

  15. Modelling spin Hamiltonian parameters of molecular nanomagnets.

    PubMed

    Gupta, Tulika; Rajaraman, Gopalan

    2016-07-12

    Molecular nanomagnets encompass a wide range of coordination complexes possessing several potential applications. A formidable challenge in realizing these potential applications lies in controlling the magnetic properties of these clusters. Microscopic spin Hamiltonian (SH) parameters describe the magnetic properties of these clusters, and viable ways to control these SH parameters are highly desirable. Computational tools play a proactive role in this area, where SH parameters such as isotropic exchange interaction (J), anisotropic exchange interaction (Jx, Jy, Jz), double exchange interaction (B), zero-field splitting parameters (D, E) and g-tensors can be computed reliably using X-ray structures. In this feature article, we have attempted to provide a holistic view of the modelling of these SH parameters of molecular magnets. The determination of J includes various class of molecules, from di- and polynuclear Mn complexes to the {3d-Gd}, {Gd-Gd} and {Gd-2p} class of complexes. The estimation of anisotropic exchange coupling includes the exchange between an isotropic metal ion and an orbitally degenerate 3d/4d/5d metal ion. The double-exchange section contains some illustrative examples of mixed valance systems, and the section on the estimation of zfs parameters covers some mononuclear transition metal complexes possessing very large axial zfs parameters. The section on the computation of g-anisotropy exclusively covers studies on mononuclear Dy(III) and Er(III) single-ion magnets. The examples depicted in this article clearly illustrate that computational tools not only aid in interpreting and rationalizing the observed magnetic properties but possess the potential to predict new generation MNMs. PMID:27366794

  16. Constant-parameter capture-recapture models

    USGS Publications Warehouse

    Brownie, C.; Hines, J.E.; Nichols, J.D.

    1986-01-01

    Jolly (1982, Biometrics 38, 301-321) presented modifications of the Jolly-Seber model for capture-recapture data, which assume constant survival and/or capture rates. Where appropriate, because of the reduced number of parameters, these models lead to more efficient estimators than the Jolly-Seber model. The tests to compare models given by Jolly do not make complete use of the data, and we present here the appropriate modifications, and also indicate how to carry out goodness-of-fit tests which utilize individual capture history information. We also describe analogous models for the case where young and adult animals are tagged. The availability of computer programs to perform the analysis is noted, and examples are given using output from these programs.

  17. Atomic Oscillator Strengths for Stellar Atmosphere Modeling

    NASA Astrophysics Data System (ADS)

    Ruffoni, Matthew; Pickering, Juliet C.

    2015-08-01

    In order to correctly model stellar atmospheres, fundamental atomic data must be available to describe atomic lines observed in their spectra. Accurate, laboratory-measured oscillator strengths (f-values) for Fe peak elements in neutral or low-ionisation states are particularly important for determining chemical abundances.However, advances in astronomical spectroscopy in recent decades have outpaced those in laboratory astrophysics, with the latter frequently being overlooked at the planning stages of new projects. As a result, numerous big-budget astronomy projects have been, and continue to be hindered by a lack of suitable, accurately-measured reference data to permit the analysis of expensive astronomical spectra; a problem only likely to worsen in the coming decades as spectrographs at new facilities increasingly move to infrared wavelengths.At Imperial College London - and in collaboration with NIST, Wisconsin University and Lund University - we have been working with the astronomy community in an effort to provide new accurately-measured f-values for a range of projects. In particular, we have been working closely with the Gaia-ESO (GES) and SDSS-III/APOGEE surveys, both of which have discovered that many lines that would make ideal candidates for inclusion in their analyses have poorly defined f-values, or are simply absent from the database. Using high-resolution Fourier transform spectroscopy (R ~ 2,000,000) to provide atomic branching fractions, and combining these with level lifetimes measured with laser induced fluorescence, we have provided new laboratory-measured f-values for a range of Fe-peak elements, most recently including Fe I, Fe II, and V I. For strong, unblended lines, uncertainties are as low as ±0.02 dex.In this presentation, I will describe how experimental f-values are obtained in the laboratory and present our recent work for GES and APOGEE. In particular, I will also discuss the strengths and limitations of current laboratory

  18. Project Physics Text 5, Models of the Atom.

    ERIC Educational Resources Information Center

    Harvard Univ., Cambridge, MA. Harvard Project Physics.

    Basic atomic theories are presented in this fifth unit of the Project Physics text for use by senior high students. Chemical basis of atomic models in the early years of the 18th Century is discussed n connection with Dalton's theory, atomic properties, and periodic tables. The discovery of electrons is described by using cathode rays, Millikan's…

  19. An atomic model for neutral and singly ionized uranium

    NASA Technical Reports Server (NTRS)

    Maceda, E. L.; Miley, G. H.

    1979-01-01

    A model for the atomic levels above ground state in neutral, U(0), and singly ionized, U(+), uranium is described based on identified atomic transitions. Some 168 states in U(0) and 95 in U(+) are found. A total of 1581 atomic transitions are used to complete this process. Also discussed are the atomic inverse lifetimes and line widths for the radiative transitions as well as the electron collisional cross sections.

  20. Absolute rate parameters for the reaction of atomic hydrogen with hydrazine

    NASA Technical Reports Server (NTRS)

    Stief, L. J.; Payne, W. A.

    1976-01-01

    Absolute rate parameters for the reaction of atomic hydrogen with hydrazine H + N2H4 yields H2 + N2H3 have been determined in a direct manner using flash photolysis of dilute mixtures of hydrazine in helium and time dependent observation of H via resonance fluorescence. By measuring the H-atom decay under pseudo-first-order conditions, the bimolecular rate constant K sub 1 was obtained over the temperature range 228-400 K. The data were fitted with good linearity to the Arrhenius expression K sub 1 = (9.87 plus or minus 1.17) x 10 to the -12th exp(-2380 plus or minus 100/RT) cu cm/molecule/s. The data were shown to be free of any contributions from secondary reactions involving H as a reactant or product.

  1. Independent-particle models for light negative atomic ions

    NASA Technical Reports Server (NTRS)

    Ganas, P. S.; Talman, J. D.; Green, A. E. S.

    1980-01-01

    For the purposes of astrophysical, aeronomical, and laboratory application, a precise independent-particle model for electrons in negative atomic ions of the second and third period is discussed. The optimum-potential model (OPM) of Talman et al. (1979) is first used to generate numerical potentials for eight of these ions. Results for total energies and electron affinities are found to be very close to Hartree-Fock solutions. However, the OPM and HF electron affinities both depart significantly from experimental affinities. For this reason, two analytic potentials are developed whose inner energy levels are very close to the OPM and HF levels but whose last electron eigenvalues are adjusted precisely with the magnitudes of experimental affinities. These models are: (1) a four-parameter analytic characterization of the OPM potential and (2) a two-parameter potential model of the Green, Sellin, Zachor type. The system O(-) or e-O, which is important in upper atmospheric physics is examined in some detail.

  2. Parameter optimization in S-system models

    PubMed Central

    Vilela, Marco; Chou, I-Chun; Vinga, Susana; Vasconcelos, Ana Tereza R; Voit, Eberhard O; Almeida, Jonas S

    2008-01-01

    Background The inverse problem of identifying the topology of biological networks from their time series responses is a cornerstone challenge in systems biology. We tackle this challenge here through the parameterization of S-system models. It was previously shown that parameter identification can be performed as an optimization based on the decoupling of the differential S-system equations, which results in a set of algebraic equations. Results A novel parameterization solution is proposed for the identification of S-system models from time series when no information about the network topology is known. The method is based on eigenvector optimization of a matrix formed from multiple regression equations of the linearized decoupled S-system. Furthermore, the algorithm is extended to the optimization of network topologies with constraints on metabolites and fluxes. These constraints rejoin the system in cases where it had been fragmented by decoupling. We demonstrate with synthetic time series why the algorithm can be expected to converge in most cases. Conclusion A procedure was developed that facilitates automated reverse engineering tasks for biological networks using S-systems. The proposed method of eigenvector optimization constitutes an advancement over S-system parameter identification from time series using a recent method called Alternating Regression. The proposed method overcomes convergence issues encountered in alternate regression by identifying nonlinear constraints that restrict the search space to computationally feasible solutions. Because the parameter identification is still performed for each metabolite separately, the modularity and linear time characteristics of the alternating regression method are preserved. Simulation studies illustrate how the proposed algorithm identifies the correct network topology out of a collection of models which all fit the dynamical time series essentially equally well. PMID:18416837

  3. Two Dimensional Non-commutative Space and Rydberg Atom Model

    NASA Astrophysics Data System (ADS)

    Chung, Won Sang

    2015-06-01

    In this paper we consider the case of only space-space non-commutativity in two dimension. We also discuss the Rydberg atom model in this space and use the linear realization of the coordinate and momentum operators to solve the Schrödinger equation for the Rydberg atom through the standard perturbation method. Finally, the thermodynamics for the Rydberg atom model is discussed.

  4. Moose models with vanishing S parameter

    SciTech Connect

    Casalbuoni, R.; De Curtis, S.; Dominici, D.

    2004-09-01

    In the linear moose framework, which naturally emerges in deconstruction models, we show that there is a unique solution for the vanishing of the S parameter at the lowest order in the weak interactions. We consider an effective gauge theory based on K SU(2) gauge groups, K+1 chiral fields, and electroweak groups SU(2){sub L} and U(1){sub Y} at the ends of the chain of the moose. S vanishes when a link in the moose chain is cut. As a consequence one has to introduce a dynamical nonlocal field connecting the two ends of the moose. Then the model acquires an additional custodial symmetry which protects this result. We examine also the possibility of a strong suppression of S through an exponential behavior of the link couplings as suggested by the Randall Sundrum metric.

  5. Model parameters for simulation of physiological lipids.

    PubMed

    Hills, Ronald D; McGlinchey, Nicholas

    2016-05-01

    Coarse grain simulation of proteins in their physiological membrane environment can offer insight across timescales, but requires a comprehensive force field. Parameters are explored for multicomponent bilayers composed of unsaturated lipids DOPC and DOPE, mixed-chain saturation POPC and POPE, and anionic lipids found in bacteria: POPG and cardiolipin. A nonbond representation obtained from multiscale force matching is adapted for these lipids and combined with an improved bonding description of cholesterol. Equilibrating the area per lipid yields robust bilayer simulations and properties for common lipid mixtures with the exception of pure DOPE, which has a known tendency to form nonlamellar phase. The models maintain consistency with an existing lipid-protein interaction model, making the force field of general utility for studying membrane proteins in physiologically representative bilayers. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26864972

  6. Perturbed atoms in molecules and solids: The PATMOS model

    NASA Astrophysics Data System (ADS)

    Røeggen, Inge; Gao, Bin

    2013-09-01

    A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model - denoted the perturbed atoms in molecules and solids model - is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed atoms are defined by distributing the orbitals among the nuclei in such a way that the sum of the intra-atomic UHF energies has a minimum. Energy corrections with respect to the UHF energy, are calculated within the energy incremental scheme. The most important three- and four-electron corrections are selected by introducing a modified geminal approach. Test calculations are performed on N2, Li2, and parallel arrays of hydrogen atoms. The character of the perturbed atoms is illustrated by calculations on H2, CH4, and C6H6.

  7. Perturbed atoms in molecules and solids: The PATMOS model.

    PubMed

    Røeggen, Inge; Gao, Bin

    2013-09-01

    A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model - denoted the perturbed atoms in molecules and solids model - is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed atoms are defined by distributing the orbitals among the nuclei in such a way that the sum of the intra-atomic UHF energies has a minimum. Energy corrections with respect to the UHF energy, are calculated within the energy incremental scheme. The most important three- and four-electron corrections are selected by introducing a modified geminal approach. Test calculations are performed on N2, Li2, and parallel arrays of hydrogen atoms. The character of the perturbed atoms is illustrated by calculations on H2, CH4, and C6H6. PMID:24028099

  8. Model of spacecraft atomic oxygen and solar exposure microenvironments

    NASA Technical Reports Server (NTRS)

    Bourassa, R. J.; Pippin, H. G.

    1993-01-01

    Computer models of environmental conditions in Earth orbit are needed for the following reasons: (1) derivation of material performance parameters from orbital test data, (2) evaluation of spacecraft hardware designs, (3) prediction of material service life, and (4) scheduling spacecraft maintenance. To meet these needs, Boeing has developed programs for modeling atomic oxygen (AO) and solar radiation exposures. The model allows determination of AO and solar ultraviolet (UV) radiation exposures for spacecraft surfaces (1) in arbitrary orientations with respect to the direction of spacecraft motion, (2) overall ranges of solar conditions, and (3) for any mission duration. The models have been successfully applied to prediction of experiment environments on the Long Duration Exposure Facility (LDEF) and for analysis of selected hardware designs for deployment on other spacecraft. The work on these models has been reported at previous LDEF conferences. Since publication of these reports, a revision has been made to the AO calculation for LDEF, and further work has been done on the microenvironments model for solar exposure.

  9. Using a scalar parameter to trace dislocation evolution in atomistic modeling

    SciTech Connect

    Yang, Jinbo; Zhang, Z F; Osetskiy, Yury N; Stoller, Roger E

    2015-01-01

    A scalar gamma-parameter is proposed from the Nye tensor. Its maximum value occurs along a dislocation line, either straight or curved, when the coordinate system is purposely chosen. This parameter can be easily obtained from the Nye tensor calculated at each atom in atomistic modeling. Using the gamma-parameter, a fully automated approach is developed to determine core atoms and the Burgers vectors of dislocations simultaneously. The approach is validated by revealing the smallest dislocation loop and by tracing the whole formation process of complicated dislocation networks on the fly.

  10. "Piekara's Chair": Mechanical Model for Atomic Energy Levels.

    ERIC Educational Resources Information Center

    Golab-Meyer, Zofia

    1991-01-01

    Uses the teaching method of models or analogies, specifically the model called "Piekara's chair," to show how teaching classical mechanics can familiarize students with the notion of energy levels in atomic physics. (MDH)

  11. Proposed reference models for atomic oxygen in the terrestrial atmosphere

    NASA Technical Reports Server (NTRS)

    Llewellyn, E. J.; Mcdade, I. C.; Lockerbie, M. D.

    1989-01-01

    A provisional Atomic Oxygen Reference model was derived from average monthly ozone profiles and the MSIS-86 reference model atmosphere. The concentrations are presented in tabular form for the altitude range 40 to 130 km.

  12. The Quantum Atomic Model "Electronium": A Successful Teaching Tool.

    ERIC Educational Resources Information Center

    Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John

    2002-01-01

    Focuses on the quantum atomic model Electronium. Outlines the Bremen teaching approach in which this model is used, and analyzes the learning of two students as they progress through the teaching unit. (Author/MM)

  13. Monte Carlo Computational Modeling of the Energy Dependence of Atomic Oxygen Undercutting of Protected Polymers

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.; Stueber, Thomas J.; Norris, Mary Jo

    1998-01-01

    A Monte Carlo computational model has been developed which simulates atomic oxygen attack of protected polymers at defect sites in the protective coatings. The parameters defining how atomic oxygen interacts with polymers and protective coatings as well as the scattering processes which occur have been optimized to replicate experimental results observed from protected polyimide Kapton on the Long Duration Exposure Facility (LDEF) mission. Computational prediction of atomic oxygen undercutting at defect sites in protective coatings for various arrival energies was investigated. The atomic oxygen undercutting energy dependence predictions enable one to predict mass loss that would occur in low Earth orbit, based on lower energy ground laboratory atomic oxygen beam systems. Results of computational model prediction of undercut cavity size as a function of energy and defect size will be presented to provide insight into expected in-space mass loss of protected polymers with protective coating defects based on lower energy ground laboratory testing.

  14. Developing Models: What is the Atom Really Like?

    ERIC Educational Resources Information Center

    Records, Roger M.

    1982-01-01

    Five atomic theory activities feasible for high school students to perform are described based on the following models: (1) Dalton's Uniform Sphere Model; (2) Thomson's Raisin Pudding Model; (3) Rutherford's Nuclear Model; (4) Bohr's Energy Level Model, and (5) Orbital Model from quantum mechanics. (SK)

  15. Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.

    PubMed

    Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M

    2016-09-21

    We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model. PMID:27420398

  16. Computational model for noncontact atomic force microscopy: energy dissipation of cantilever

    NASA Astrophysics Data System (ADS)

    Senda, Yasuhiro; Blomqvist, Janne; Nieminen, Risto M.

    2016-09-01

    We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.

  17. Modelling of snow avalanche dynamics: influence of model parameters

    NASA Astrophysics Data System (ADS)

    Bozhinskiy, A. N.

    The three-parameter hydraulic model of snow avalanche dynamics including the coefficients of dry and turbulent friction and the coefficient of new-snow-mass entrainment was investigated. The 'Domestic' avalanche site in Elbrus region, Caucasus, Russia, was chosen as the model avalanche range. According to the model, the fixed avalanche run-out can be achieved with various combinations of model parameters. At the fixed value of the coefficient of entrainment me, we have a curve on a plane of the coefficients of dry and turbulent friction. It was found that the family of curves (me is a parameter) are crossed at the single point. The value of the coefficient of turbulent friction at the cross-point remained practically constant for the maximum and average avalanche run-outs. The conclusions obtained are confirmed by the results of modelling for six arbitrarily chosen avalanche sites: three in the Khibiny mountains, Kola Peninsula, Russia, two in the Elbrus region and one idealized site with an exponential longitudinal profile. The dependences of run-out on the coefficient of dry friction are constructed for all the investigated avalanche sites. The results are important for the statistical simulation of avalanche dynamics since they suggest the possibility of using only one random model parameter, namely, the coefficient of dry friction, in the model. The histograms and distribution functions of the coefficient of dry friction are constructed and presented for avalanche sites Nos 22 and 43 (Khibiny mountains) and 'Domestic', with the available series of field data.

  18. Early atomic models - from mechanical to quantum (1904-1913)

    NASA Astrophysics Data System (ADS)

    Baily, C.

    2013-01-01

    A complete history of early atomic models would fill volumes, but a reasonably coherent tale of the path from mechanical atoms to the quantum can be told by focusing on the relevant work of three great contributors to atomic physics, in the critically important years between 1904 and 1913: J.J. Thomson, Ernest Rutherford and Niels Bohr. We first examine the origins of Thomson's mechanical atomic models, from his ethereal vortex atoms in the early 1880's, to the myriad "corpuscular" atoms he proposed following the discovery of the electron in 1897. Beyond qualitative predictions for the periodicity of the elements, the application of Thomson's atoms to problems in scattering and absorption led to quantitative predictions that were confirmed by experiments with high-velocity electrons traversing thin sheets of metal. Still, the much more massive and energetic α-particles being studied by Rutherford were better suited for exploring the interior of the atom, and careful measurements on the angular dependence of their scattering eventually allowed him to infer the existence of an atomic nucleus. Niels Bohr was particularly troubled by the radiative instability inherent to any mechanical atom, and succeeded in 1913 where others had failed in the prediction of emission spectra, by making two bold hypotheses that were in contradiction to the laws of classical physics, but necessary in order to account for experimental facts.

  19. Atomic charges for modeling metal–organic frameworks: Why and how

    SciTech Connect

    Hamad, Said Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel

    2015-03-15

    Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.

  20. Optimized modulation parameters for a two-dimensional magneto-optical trap for cold fermionic potassium atoms

    NASA Astrophysics Data System (ADS)

    Lee, Jae Hoon; Mun, Jongchul

    2016-05-01

    We study optimized parameters for a high flux atomic beam source for 40 K fermionic atoms from a frequency modulated two-dimensional magneto-optical trap (2D MOT). The laser cooling beam frequencies of the 2D MOT were effectively broadened via elecro-optical modulators at 10MHz with modulation depths β ranging up to 7, depending on the laser intensity. A two-color pushing laser beam was also implemented for an asymmetrically directed atomic beam source. All laser parameters of the 2D MOT beams along with the magnetic field gradient were scanned for optimal atomic flux. With the added modulation, we were able to obtain 4 times enhancement of the atomic flux which was limited by the applied laser power. This work is supported by KRISS Creative Research Initiative.

  1. Multiscale modeling of failure in composites under model parameter uncertainty

    NASA Astrophysics Data System (ADS)

    Bogdanor, Michael J.; Oskay, Caglar; Clay, Stephen B.

    2015-09-01

    This manuscript presents a multiscale stochastic failure modeling approach for fiber reinforced composites. A homogenization based reduced-order multiscale computational model is employed to predict the progressive damage accumulation and failure in the composite. Uncertainty in the composite response is modeled at the scale of the microstructure by considering the constituent material (i.e., matrix and fiber) parameters governing the evolution of damage as random variables. Through the use of the multiscale model, randomness at the constituent scale is propagated to the scale of the composite laminate. The probability distributions of the underlying material parameters are calibrated from unidirectional composite experiments using a Bayesian statistical approach. The calibrated multiscale model is exercised to predict the ultimate tensile strength of quasi-isotropic open-hole composite specimens at various loading rates. The effect of random spatial distribution of constituent material properties on the composite response is investigated.

  2. Impact of parameter variation in fabrication of nanostructure by atomic force microscopy nanolithography.

    PubMed

    Dehzangi, Arash; Larki, Farhad; Hutagalung, Sabar D; Goodarz Naseri, Mahmood; Majlis, Burhanuddin Y; Navasery, Manizheh; Hamid, Norihan Abdul; Noor, Mimiwaty Mohd

    2013-01-01

    In this letter, we investigate the fabrication of Silicon nanostructure patterned on lightly doped (10(15) cm(-3)) p-type silicon-on-insulator by atomic force microscope nanolithography technique. The local anodic oxidation followed by two wet etching steps, potassium hydroxide etching for silicon removal and hydrofluoric etching for oxide removal, are implemented to reach the structures. The impact of contributing parameters in oxidation such as tip materials, applying voltage on the tip, relative humidity and exposure time are studied. The effect of the etchant concentration (10% to 30% wt) of potassium hydroxide and its mixture with isopropyl alcohol (10%vol. IPA ) at different temperatures on silicon surface are expressed. For different KOH concentrations, the effect of etching with the IPA admixture and the effect of the immersing time in the etching process on the structure are investigated. The etching processes are accurately optimized by 30%wt. KOH +10%vol. IPA in appropriate time, temperature, and humidity. PMID:23776479

  3. 100th anniversary of Bohr's model of the atom.

    PubMed

    Schwarz, W H Eugen

    2013-11-18

    In the fall of 1913 Niels Bohr formulated his atomic models at the age of 27. This Essay traces Bohr's fundamental reasoning regarding atomic structure and spectra, the periodic table of the elements, and chemical bonding. His enduring insights and superseded suppositions are also discussed. PMID:24123759

  4. Project Physics Tests 5, Models of the Atom.

    ERIC Educational Resources Information Center

    Harvard Univ., Cambridge, MA. Harvard Project Physics.

    Test items relating to Project Physics Unit 5 are presented in this booklet. Included are 70 multiple-choice and 23 problem-and-essay questions. Concepts of atomic model are examined on aspects of relativistic corrections, electron emission, photoelectric effects, Compton effect, quantum theories, electrolysis experiments, atomic number and mass,…

  5. Fixing the c Parameter in the Three-Parameter Logistic Model

    ERIC Educational Resources Information Center

    Han, Kyung T.

    2012-01-01

    For several decades, the "three-parameter logistic model" (3PLM) has been the dominant choice for practitioners in the field of educational measurement for modeling examinees' response data from multiple-choice (MC) items. Past studies, however, have pointed out that the c-parameter of 3PLM should not be interpreted as a guessing parameter. This…

  6. Modeling of atom-diatom scattering. Technical report

    SciTech Connect

    Sindoni, J.M.

    1992-05-30

    This report entails the work performed on modeling atom-diatom scattering processes utilizing the Impulse Approach (IA). Results of the model, obtained with a computer code, have proven to be in remarkable agreement with laboratory measurements for several atom-diatom scattering systems. Two scattering systems, in particular, that were successfully modeled and compared to measurements were Ar-KBr and Ar-CsF. The IA model provided an explanation for the rapid deactivation evident in the Ar-KBr system. Experimental results in the Ar-CsF experiment that could not be explained by conventional models were also successfully modeled using the IA. Results fit the experimental observations.

  7. Influence of the oxygen plasma parameters on the atomic layer deposition of titanium dioxide.

    PubMed

    Ratzsch, Stephan; Kley, Ernst-Bernhard; Tünnermann, Andreas; Szeghalmi, Adriana

    2015-01-16

    The influence of the oxygen plasma parameters on the morphology and optical properties of TiO2 thin films has been extensively analyzed in plasma enhanced atomic layer deposition (PEALD) processes. Crystalline aggregates with the anatase phase have been identified on the film surface at a low deposition temperature (down to 70 °C) under specific plasma conditions. Up to 70% surface coverage by anatase crystallites is obtained at low oxygen gas flow rates and high plasma power. The hillocks abundance is correlated with high ion flux and electron density and with the resulting enhanced ion bombardment of the surface. Altering the plasma conditions is an important parameter besides temperature to control the morphology of the titania film for specific applications such as photocatalysis or functional optical coatings. Specifically, photocatalytic titania coatings on polymer substrates could benefit of such low temperature PEALD processes with abundant anatase crystallites; whereas optical coatings require smooth, high refractive index titania as obtained with low plasma power and high oxygen flow rate. PMID:25525676

  8. Silicone hydrogel contact lens surface analysis by atomic force microscopy: shape parameters

    NASA Astrophysics Data System (ADS)

    Giraldez, M. J.; Garcia-Resua, C.; Lira, M.; Sánchez-Sellero, C.; Yebra-Pimentel, E.

    2011-05-01

    Purpose: Average roughness (Ra) is generally used to quantify roughness; however it makes no distinction between spikes and troughs. Shape parameters as kurtosis (Rku) and skewness (Rsk) serve to distinguish between two profiles with the same Ra. They have been reported in many biomedical fields, but they were no applied to contact lenses before. The aim of this study is to analyze surface properties of four silicone hydrogel contact lenses (CL) by Atomic Force Microscopy (AFM) evaluating Ra, Rku and Rsk. Methods: CL used in this study were disposable silicone hydrogel senofilcon A, comfilcon A, balafilcon A and lotrafilcon B. Unworn CL surfaces roughness and topography were measured by AFM (Veeco, multimode-nanoscope V) in tapping modeTM. Ra, Rku and Rsk for 25 and 196 μm2 areas were determined. Results: Surface topography and parameters showed different characteristics depending on the own nature of the contact lens (Ra/Rku/Rsk for 25 and 196 μm2 areas were: senofilcon A 3,33/3,74/0,74 and 3,76/18,16/1,75; comfilcon A: 1,56/31,09/2,93 and 2,76/45,82/3,60; balafilcon A: 2,01/33,62/-2,14 and 2,54/23,36/-1,96; lotrafilcon B: 26,97/4,11/-0,34 and 29,25/2,82/-0,23). In lotrafilcon B, with the highest Ra, Rku showed a lower degree of peakedness of its distribution. Negative Rsk value obtained for balafilcon A showed a clear predominance of valleys in this lens. Conclusions: Kku and Rsk are two statistical parameters useful to analyse CL surfaces, which complete information from Ra. Differences in values distribution and symmetry were observed between CL.

  9. Detailed atomic modeling of Sn plasmas for the EUV source

    NASA Astrophysics Data System (ADS)

    Sasaki, A.; Sunahara, A.; Nishihawra, K.; Nishikawa, T.; Koike, F.; Tanuma, H.

    2008-05-01

    An atomic model of Sn plasmas is developed to calculate coefficients of radiative transfer, based on the calculated atomic data using the Hullac code. We find that the emission spectrum and conversion efficiency depend critically on the wavelength and spectral structure of the 4d-4f transition arrays. Satellite lines, which have a significant contribution to the emission, are determined after iterative calculations by changing the number of levels in the atomic model. We also correct transition wavelengths through comparison with experiments. Using the present emissivity and opacity, the radiation hydrodynamics simulation will be carried out toward the optimization of the EUV source.

  10. A liquid drop model for embedded atom method cluster energies

    NASA Technical Reports Server (NTRS)

    Finley, C. W.; Abel, P. B.; Ferrante, J.

    1996-01-01

    Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of six metals, Ag, Au, Cu, Ni, Pd, and Pt have been calculated using the Embedded Atom Method (EAM). The average energy per atom as a function of cluster size has been fit to a liquid drop model, giving estimates of the surface and curvature energies. The liquid drop model gives a good representation of the relationship between average energy and cluster size. As a test the resulting surface energies are compared to EAM surface energy calculations for various low-index crystal faces with reasonable agreement.

  11. Transfer function modeling of damping mechanisms in distributed parameter models

    NASA Technical Reports Server (NTRS)

    Slater, J. C.; Inman, D. J.

    1994-01-01

    This work formulates a method for the modeling of material damping characteristics in distributed parameter models which may be easily applied to models such as rod, plate, and beam equations. The general linear boundary value vibration equation is modified to incorporate hysteresis effects represented by complex stiffness using the transfer function approach proposed by Golla and Hughes. The governing characteristic equations are decoupled through separation of variables yielding solutions similar to those of undamped classical theory, allowing solution of the steady state as well as transient response. Example problems and solutions are provided demonstrating the similarity of the solutions to those of the classical theories and transient responses of nonviscous systems.

  12. Some aspects of application of the two parameter SEU model

    SciTech Connect

    Miroshkin, V.V.; Tverskoy, M.G.

    1995-12-01

    Influence of the projectile type, pion production in nucleon-nucleon interaction inside nucleus and direction of the beam incidence on SEU cross section for INTEL 2164A microcircuit in framework of the two parameter model is investigated. Model parameters for devices, investigated recently are reported. Optimum proton energies for determination of model parameters are proposed.

  13. Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing

    NASA Astrophysics Data System (ADS)

    Farrell, Kathryn; Oden, J. Tinsley

    2014-07-01

    Coarse-grained models of atomic systems, created by aggregating groups of atoms into molecules to reduce the number of degrees of freedom, have been used for decades in important scientific and technological applications. In recent years, interest in developing a more rigorous theory for coarse graining and in assessing the predictivity of coarse-grained models has arisen. In this work, Bayesian methods for the calibration and validation of coarse-grained models of atomistic systems in thermodynamic equilibrium are developed. For specificity, only configurational models of systems in canonical ensembles are considered. Among major challenges in validating coarse-grained models are (1) the development of validation processes that lead to information essential in establishing confidence in the model's ability predict key quantities of interest and (2), above all, the determination of the coarse-grained model itself; that is, the characterization of the molecular architecture, the choice of interaction potentials and thus parameters, which best fit available data. The all-atom model is treated as the "ground truth," and it provides the basis with respect to which properties of the coarse-grained model are compared. This base all-atom model is characterized by an appropriate statistical mechanics framework in this work by canonical ensembles involving only configurational energies. The all-atom model thus supplies data for Bayesian calibration and validation methods for the molecular model. To address the first challenge, we develop priors based on the maximum entropy principle and likelihood functions based on Gaussian approximations of the uncertainties in the parameter-to-observation error. To address challenge (2), we introduce the notion of model plausibilities as a means for model selection. This methodology provides a powerful approach toward constructing coarse-grained models which are most plausible for given all-atom data. We demonstrate the theory and

  14. An assessment of tunneling-multiphoton dichotomy in atomic photo-ionization: Keldysh parameter versus scaled frequency

    NASA Astrophysics Data System (ADS)

    Topcu, Turker; Robicheaux, Francis

    2012-06-01

    It is common practice in strong-laser physics community that dynamical regime of atomic ionization is described by the Keldysh parameter, γ. Two distinct cases where γ1 and γ1 are associated with ionization mechanisms that are predominantly in tunneling and in multi-photon regimes, respectively. We report on our fully three-dimensional ab initio quantum simulations of ionization of hydrogen atoms in laser fields described in terms of the Keldysh parameter by solving the corresponding time-dependent Schr"odinger equation. We find that the Keldysh parameter is useful in inferring the dynamical ionization regime only when coupled with the scaled laser frequency, φ, when a large range of laser frequencies and peak intensities are considered. The additional parameter φ relates the laser frequency φ to the classical Kepler frequency φK of the electron, and together with the Keldysh parameter, they can be used to refer to an ionization regime.

  15. One-dimensional extended Hubbard model in the atomic limit

    NASA Astrophysics Data System (ADS)

    Mancini, F.; Mancini, F. P.

    2008-06-01

    We present the exact solution of the one-dimensional extended Hubbard model in the atomic limit within the Green’s function and equations of motion formalism. We provide a comprehensive and systematic analysis of the model by considering all the relevant response and correlation functions as well as thermodynamic quantities in the whole parameters space. At zero temperature we identify four phases in the plane (U,n) ( U is the on-site potential and n is the filling) and relative phase transitions as well as different types of charge ordering. These features are endorsed by investigating at T=0 the chemical potential and pertinent local correlators, the particle and double occupancy correlation functions, the entropy, and by studying the behavior in the limit T→0 of the charge and spin susceptibilities. A detailed study of the thermodynamic quantities is also presented at finite temperature. This study evidences that a finite-range order persists for a wide range of the temperature, as shown by the behavior of the correlation functions and by the two-peak structure exhibited by the charge susceptibility and by the entropy. Moreover, the equations of motion formalism, together with the use of composite operators, allows us to exactly determine the set of elementary excitations. As a result, the density of states can be determined and a detailed analysis of the specific heat allows for identifying the excitations and for ascribing its two-peak structure to a redistribution of the charge density.

  16. Extracting Structure Parameters of Dimers for Molecular Tunneling Ionization Model

    NASA Astrophysics Data System (ADS)

    Song-Feng, Zhao; Fang, Huang; Guo-Li, Wang; Xiao-Xin, Zhou

    2016-03-01

    We determine structure parameters of the highest occupied molecular orbital (HOMO) of 27 dimers for the molecular tunneling ionization (so called MO-ADK) model of Tong et al. [Phys. Rev. A 66 (2002) 033402]. The molecular wave functions with correct asymptotic behavior are obtained by solving the time-independent Schrödinger equation with B-spline functions and molecular potentials which are numerically created using the density functional theory. We examine the alignment-dependent tunneling ionization probabilities from MO-ADK model for several molecules by comparing with the molecular strong-field approximation (MO-SFA) calculations. We show the molecular Perelomov–Popov–Terent'ev (MO-PPT) can successfully give the laser wavelength dependence of ionization rates (or probabilities). Based on the MO-PPT model, two diatomic molecules having valence orbital with antibonding systems (i.e., Cl2, Ne2) show strong ionization suppression when compared with their corresponding closest companion atoms. Supported by National Natural Science Foundation of China under Grant Nos. 11164025, 11264036, 11465016, 11364038, the Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20116203120001, and the Basic Scientific Research Foundation for Institution of Higher Learning of Gansu Province

  17. Extracting Structure Parameters of Dimers for Molecular Tunneling Ionization Model

    NASA Astrophysics Data System (ADS)

    Zhao, Song-Feng; Huang, Fang; Wang, Guo-Li; Zhou, Xiao-Xin

    2016-03-01

    We determine structure parameters of the highest occupied molecular orbital (HOMO) of 27 dimers for the molecular tunneling ionization (so called MO-ADK) model of Tong et al. [Phys. Rev. A 66 (2002) 033402]. The molecular wave functions with correct asymptotic behavior are obtained by solving the time-independent Schrödinger equation with B-spline functions and molecular potentials which are numerically created using the density functional theory. We examine the alignment-dependent tunneling ionization probabilities from MO-ADK model for several molecules by comparing with the molecular strong-field approximation (MO-SFA) calculations. We show the molecular Perelomov-Popov-Terent'ev (MO-PPT) can successfully give the laser wavelength dependence of ionization rates (or probabilities). Based on the MO-PPT model, two diatomic molecules having valence orbital with antibonding systems (i.e., Cl2, Ne2) show strong ionization suppression when compared with their corresponding closest companion atoms. Supported by National Natural Science Foundation of China under Grant Nos. 11164025, 11264036, 11465016, 11364038, the Specialized Research Fund for the Doctoral Program of Higher Education of China under Grant No. 20116203120001, and the Basic Scientific Research Foundation for Institution of Higher Learning of Gansu Province

  18. Sample Size and Item Parameter Estimation Precision When Utilizing the One-Parameter "Rasch" Model

    ERIC Educational Resources Information Center

    Custer, Michael

    2015-01-01

    This study examines the relationship between sample size and item parameter estimation precision when utilizing the one-parameter model. Item parameter estimates are examined relative to "true" values by evaluating the decline in root mean squared deviation (RMSD) and the number of outliers as sample size increases. This occurs across…

  19. Atomic hydrogen distribution. [in Titan atmospheric model

    NASA Technical Reports Server (NTRS)

    Tabarie, N.

    1974-01-01

    Several possible H2 vertical distributions in Titan's atmosphere are considered with the constraint of 5 km-A a total quantity. Approximative calculations show that hydrogen distribution is quite sensitive to two other parameters of Titan's atmosphere: the temperature and the presence of other constituents. The escape fluxes of H and H2 are also estimated as well as the consequent distributions trapped in the Saturnian system.

  20. Atomic Models of Strong Solids Interfaces Viewed as Composite Structures

    NASA Astrophysics Data System (ADS)

    Staffell, I.; Shang, J. L.; Kendall, K.

    2014-02-01

    This paper looks back through the 1960s to the invention of carbon fibres and the theories of Strong Solids. In particular it focuses on the fracture mechanics paradox of strong composites containing weak interfaces. From Griffith theory, it is clear that three parameters must be considered in producing a high strength composite:- minimising defects; maximising the elastic modulus; and raising the fracture energy along the crack path. The interface then introduces two further factors:- elastic modulus mismatch causing crack stopping; and debonding along a brittle interface due to low interface fracture energy. Consequently, an understanding of the fracture energy of a composite interface is needed. Using an interface model based on atomic interaction forces, it is shown that a single layer of contaminant atoms between the matrix and the reinforcement can reduce the interface fracture energy by an order of magnitude, giving a large delamination effect. The paper also looks to a future in which cars will be made largely from composite materials. Radical improvements in automobile design are necessary because the number of cars worldwide is predicted to double. This paper predicts gains in fuel economy by suggesting a new theory of automobile fuel consumption using an adaptation of Coulomb's friction law. It is demonstrated both by experiment and by theoretical argument that the energy dissipated in standard vehicle tests depends only on weight. Consequently, moving from metal to fibre construction can give a factor 2 improved fuel economy performance, roughly the same as moving from a petrol combustion drive to hydrogen fuel cell propulsion. Using both options together can give a factor 4 improvement, as demonstrated by testing a composite car using the ECE15 protocol.

  1. Parameter sensitivity analysis of nonlinear piezoelectric probe in tapping mode atomic force microscopy for measurement improvement

    SciTech Connect

    McCarty, Rachael; Nima Mahmoodi, S.

    2014-02-21

    The equations of motion for a piezoelectric microcantilever are derived for a nonlinear contact force. The analytical expressions for natural frequencies and mode shapes are obtained. Then, the method of multiple scales is used to analyze the analytical frequency response of the piezoelectric probe. The effects of nonlinear excitation force on the microcantilever beam's frequency and amplitude are analytically studied. The results show a frequency shift in the response resulting from the force nonlinearities. This frequency shift during contact mode is an important consideration in the modeling of AFM mechanics for generation of more accurate imaging. Also, a sensitivity analysis of the system parameters on the nonlinearity effect is performed. The results of a sensitivity analysis show that it is possible to choose parameters such that the frequency shift minimizes. Certain parameters such as tip radius, microcantilever beam dimensions, and modulus of elasticity have more influence on the nonlinearity of the system than other parameters. By changing only three parameters—tip radius, thickness, and modulus of elasticity of the microbeam—a more than 70% reduction in nonlinearity effect was achieved.

  2. Model atmospheres and fundamental stellar parameters

    NASA Astrophysics Data System (ADS)

    Plez, B.

    2013-11-01

    I start by illustrating the need for precise and accurate fundamental stellar parameters through there examples: lithium abundances in metal-poor stars, the derivation of stellar ages from isochrones, and the chemical composition of planet-hosting stars. I present widely used methods (infrared flux method, spectroscopy) in the determination of T_{eff}, and log g. I comment upon difficulties encountered with the determination of stellar parameters of red supergiant stars, and I discuss the impact of non-LTE and 3D hydrodynamical effects.

  3. Parameter Estimates in Differential Equation Models for Chemical Kinetics

    ERIC Educational Resources Information Center

    Winkel, Brian

    2011-01-01

    We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…

  4. Surface Adsorption in Nonpolarizable Atomic Models.

    PubMed

    Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J

    2014-12-01

    Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations. PMID:26583244

  5. Enhanced NLTE Atomic Kinetics Modeling Capabilities in HYDRA

    NASA Astrophysics Data System (ADS)

    Patel, Mehul V.; Scott, Howard A.; Marinak, Michael M.

    2014-10-01

    In radiation hydrodynamics modeling of ICF targets, an NLTE treatment of atomic kinetics is necessary for modeling high-Z hohlraum wall materials, high-Z dopants mixed in the central gas hotspot, and is potentially needed for accurate modeling of outer layers of the capsule ablator. Over the past several years, the NLTE DCA atomic physics capabilities in the 3D ICF radiation hydrodynamics code HYDRA have been significantly enhanced. The underlying atomic models have been improved, additional kinetics options including the ability to run DCA in cells with dynamic mixing of species has been added, and the computational costs have been significantly reduced using OpenMP threading. To illustrate the improved capabilities, we will show higher fidelity results from simulations of ICF hohlraum energetics, laser irradiated sphere experiments, and ICF capsule implosions. Prepared by LLNL under Contract DE-AC52-07NA27344.

  6. Physiological Parameters Database for PBPK Modeling (External Review Draft)

    EPA Science Inventory

    EPA released for public comment a physiological parameters database (created using Microsoft ACCESS) intended to be used in PBPK modeling. The database contains physiological parameter values for humans from early childhood through senescence. It also contains similar data for an...

  7. DINA Model and Parameter Estimation: A Didactic

    ERIC Educational Resources Information Center

    de la Torre, Jimmy

    2009-01-01

    Cognitive and skills diagnosis models are psychometric models that have immense potential to provide rich information relevant for instruction and learning. However, wider applications of these models have been hampered by their novelty and the lack of commercially available software that can be used to analyze data from this psychometric…

  8. Parameter recovery and model selection in mixed Rasch models.

    PubMed

    Preinerstorfer, David; Formann, Anton K

    2012-05-01

    This study examines the precision of conditional maximum likelihood estimates and the quality of model selection methods based on information criteria (AIC and BIC) in mixed Rasch models. The design of the Monte Carlo simulation study included four test lengths (10, 15, 25, 40), three sample sizes (500, 1000, 2500), two simulated mixture conditions (one and two groups), and population homogeneity (equally sized subgroups) or heterogeneity (one subgroup three times larger than the other). The results show that both increasing sample size and increasing number of items lead to higher accuracy; medium-range parameters were estimated more precisely than extreme ones; and the accuracy was higher in homogeneous populations. The minimum-BIC method leads to almost perfect results and is more reliable than AIC-based model selection. The results are compared to findings by Li, Cohen, Kim, and Cho (2009) and practical guidelines are provided. PMID:21675964

  9. INSTRUMENTS AND METHODS OF INVESTIGATION: An interference method for measuring atomic state parameters

    NASA Astrophysics Data System (ADS)

    Sokolov, Yurii L.

    1999-05-01

    A new approach to the observation of the stationary interference pattern of atomic states is suggested. A number of experiments performed from 1970 to 1998 using various interferometer designs are described. Among these are the precision measurements of Lamb shift in the hydrogen atom and the discovery, in the course of this work, of a long-range interaction between the moving excited hydrogen atom and the metal surface.

  10. Modelling spectral properties of non-equilibrium atomic hydrogen plasma

    NASA Astrophysics Data System (ADS)

    D'Ammando, G.; Pietanza, L. D.; Colonna, G.; Longo, S.; Capitelli, M.

    2010-02-01

    A model to predict the emissivity and absorption coefficient of atomic hydrogen plasma is presented in detail. Non-equilibrium plasma is studied through coupling of the model with a collisional-radiative code for the excited states population as well as with the Boltzmann equation for the electron energy distribution function.

  11. Distributed parameter modeling of repeated truss structures

    NASA Technical Reports Server (NTRS)

    Wang, Han-Ching

    1994-01-01

    A new approach to find homogeneous models for beam-like repeated flexible structures is proposed which conceptually involves two steps. The first step involves the approximation of 3-D non-homogeneous model by a 1-D periodic beam model. The structure is modeled as a 3-D non-homogeneous continuum. The displacement field is approximated by Taylor series expansion. Then, the cross sectional mass and stiffness matrices are obtained by energy equivalence using their additive properties. Due to the repeated nature of the flexible bodies, the mass, and stiffness matrices are also periodic. This procedure is systematic and requires less dynamics detail. The first step involves the homogenization from a 1-D periodic beam model to a 1-D homogeneous beam model. The periodic beam model is homogenized into an equivalent homogeneous beam model using the additive property of compliance along the generic axis. The major departure from previous approaches in literature is using compliance instead of stiffness in homogenization. An obvious justification is that the stiffness is additive at each cross section but not along the generic axis. The homogenized model preserves many properties of the original periodic model.

  12. Fast Three-Dimensional Method of Modeling Atomic Oxygen Undercutting of Protected Polymers

    NASA Technical Reports Server (NTRS)

    Snyder, Aaron; Banks, Bruce A.

    2002-01-01

    A method is presented to model atomic oxygen erosion of protected polymers in low Earth orbit (LEO). Undercutting of protected polymers by atomic oxygen occurs in LEO due to the presence of scratch, crack or pin-window defects in the protective coatings. As a means of providing a better understanding of undercutting processes, a fast method of modeling atomic-oxygen undercutting of protected polymers has been developed. Current simulation methods often rely on computationally expensive ray-tracing procedures to track the surface-to-surface movement of individual "atoms." The method introduced in this paper replaces slow individual particle approaches by substituting a model that utilizes both a geometric configuration-factor technique, which governs the diffuse transport of atoms between surfaces, and an efficient telescoping series algorithm, which rapidly integrates the cumulative effects stemming from the numerous atomic oxygen events occurring at the surfaces of an undercut cavity. This new method facilitates the systematic study of three-dimensional undercutting by allowing rapid simulations to be made over a wide range of erosion parameters.

  13. Atomic-scale modeling of cellulose nanocrystals

    NASA Astrophysics Data System (ADS)

    Wu, Xiawa

    Cellulose nanocrystals (CNCs), the most abundant nanomaterials in nature, are recognized as one of the most promising candidates to meet the growing demand of green, bio-degradable and sustainable nanomaterials for future applications. CNCs draw significant interest due to their high axial elasticity and low density-elasticity ratio, both of which are extensively researched over the years. In spite of the great potential of CNCs as functional nanoparticles for nanocomposite materials, a fundamental understanding of CNC properties and their role in composite property enhancement is not available. In this work, CNCs are studied using molecular dynamics simulation method to predict their material' behaviors in the nanoscale. (a) Mechanical properties include tensile deformation in the elastic and plastic regions using molecular mechanics, molecular dynamics and nanoindentation methods. This allows comparisons between the methods and closer connectivity to experimental measurement techniques. The elastic moduli in the axial and transverse directions are obtained and the results are found to be in good agreement with previous research. The ultimate properties in plastic deformation are reported for the first time and failure mechanism are analyzed in details. (b) The thermal expansion of CNC crystals and films are studied. It is proposed that CNC film thermal expansion is due primarily to single crystal expansion and CNC-CNC interfacial motion. The relative contributions of inter- and intra-crystal responses to heating are explored. (c) Friction at cellulose-CNCs and diamond-CNCs interfaces is studied. The effects of sliding velocity, normal load, and relative angle between sliding surfaces are predicted. The Cellulose-CNC model is analyzed in terms of hydrogen bonding effect, and the diamond-CNC model compliments some of the discussion of the previous model. In summary, CNC's material properties and molecular models are both studied in this research, contributing to

  14. Physically representative atomistic modeling of atomic-scale friction

    NASA Astrophysics Data System (ADS)

    Dong, Yalin

    Nanotribology is a research field to study friction, adhesion, wear and lubrication occurred between two sliding interfaces at nano scale. This study is motivated by the demanding need of miniaturization mechanical components in Micro Electro Mechanical Systems (MEMS), improvement of durability in magnetic storage system, and other industrial applications. Overcoming tribological failure and finding ways to control friction at small scale have become keys to commercialize MEMS with sliding components as well as to stimulate the technological innovation associated with the development of MEMS. In addition to the industrial applications, such research is also scientifically fascinating because it opens a door to understand macroscopic friction from the most bottom atomic level, and therefore serves as a bridge between science and engineering. This thesis focuses on solid/solid atomic friction and its associated energy dissipation through theoretical analysis, atomistic simulation, transition state theory, and close collaboration with experimentalists. Reduced-order models have many advantages for its simplification and capacity to simulating long-time event. We will apply Prandtl-Tomlinson models and their extensions to interpret dry atomic-scale friction. We begin with the fundamental equations and build on them step-by-step from the simple quasistatic one-spring, one-mass model for predicting transitions between friction regimes to the two-dimensional and multi-atom models for describing the effect of contact area. Theoretical analysis, numerical implementation, and predicted physical phenomena are all discussed. In the process, we demonstrate the significant potential for this approach to yield new fundamental understanding of atomic-scale friction. Atomistic modeling can never be overemphasized in the investigation of atomic friction, in which each single atom could play a significant role, but is hard to be captured experimentally. In atomic friction, the

  15. Estimation Methods for One-Parameter Testlet Models

    ERIC Educational Resources Information Center

    Jiao, Hong; Wang, Shudong; He, Wei

    2013-01-01

    This study demonstrated the equivalence between the Rasch testlet model and the three-level one-parameter testlet model and explored the Markov Chain Monte Carlo (MCMC) method for model parameter estimation in WINBUGS. The estimation accuracy from the MCMC method was compared with those from the marginalized maximum likelihood estimation (MMLE)…

  16. Equating Parameter Estimates from the Generalized Graded Unfolding Model.

    ERIC Educational Resources Information Center

    Roberts, James S.

    Three common methods for equating parameter estimates from binary item response theory models are extended to the generalized grading unfolding model (GGUM). The GGUM is an item response model in which single-peaked, nonmonotonic expected value functions are implemented for polytomous responses. GGUM parameter estimates are equated using extended…

  17. Seamless continental-domain hydrologic model parameter estimations with Multi-Scale Parameter Regionalization

    NASA Astrophysics Data System (ADS)

    Mizukami, Naoki; Clark, Martyn; Newman, Andrew; Wood, Andy

    2016-04-01

    Estimation of spatially distributed parameters is one of the biggest challenges in hydrologic modeling over a large spatial domain. This problem arises from methodological challenges such as the transfer of calibrated parameters to ungauged locations. Consequently, many current large scale hydrologic assessments rely on spatially inconsistent parameter fields showing patchwork patterns resulting from individual basin calibration or spatially constant parameters resulting from the adoption of default or a-priori estimates. In this study we apply the Multi-scale Parameter Regionalization (MPR) framework (Samaniego et al., 2010) to generate spatially continuous and optimized parameter fields for the Variable Infiltration Capacity (VIC) model over the contiguous United States(CONUS). The MPR method uses transfer functions that relate geophysical attributes (e.g., soil) to model parameters (e.g., parameters that describe the storage and transmission of water) at the native resolution of the geophysical attribute data and then scale to the model spatial resolution with several scaling functions, e.g., arithmetic mean, harmonic mean, and geometric mean. Model parameter adjustments are made by calibrating the parameters of the transfer function rather than the model parameters themselves. In this presentation, we first discuss conceptual challenges in a "model agnostic" continental-domain application of the MPR approach. We describe development of transfer functions for the soil parameters, and discuss challenges associated with extending MPR for VIC to multiple models. Next, we discuss the "computational shortcut" of headwater basin calibration where we estimate the parameters for only 500 headwater basins rather than conducting simulations for every grid box across the entire domain. We first performed individual basin calibration to obtain a benchmark of the maximum achievable performance in each basin, and examined their transferability to the other basins. We then

  18. The chaotic atom model via a fractal approximation of motion

    NASA Astrophysics Data System (ADS)

    Agop, M.; Nica, P.; Gurlui, S.; Focsa, C.; Magop, D.; Borsos, Z.

    2011-10-01

    A new model of the atom is built based on a complete and detailed nonlinear dynamics analysis (complete time series, Poincaré sections, complete phase space, Lyapunov exponents, bifurcation diagrams and fractal analysis), through the correlation of the chaotic-stochastic model with a fractal one. Some specific mechanisms that ensure the atom functionality are proposed: gun, chaotic gun and multi-gun effects for the excited states (the classical analogue of quantum absorption) and the fractalization of the trajectories for the stationary states (a natural way of introducing the quantification).

  19. Comparison of kinetic models for atom recombination on high-temperature reusable surface insulation

    NASA Technical Reports Server (NTRS)

    Willey, Ronald J.

    1993-01-01

    Five kinetic models are compared for their ability to predict recombination coefficients for oxygen and nitrogen atoms over high-temperature reusable surface insulation (HRSI). Four of the models are derived using Rideal-Eley or Langmuir-Hinshelwood catalytic mechanisms to describe the reaction sequence. The fifth model is an empirical expression that offers certain features unattainable through mechanistic description. The results showed that a four-parameter model, with temperature as the only variable, works best with data currently available. The model describes recombination coefficients for oxygen and nitrogen atoms for temperatures from 300 to 1800 K. Kinetic models, with atom concentrations, demonstrate the influence of atom concentration on recombination coefficients. These models can be used for the prediction of heating rates due to catalytic recombination during re-entry or aerobraking maneuvers. The work further demonstrates a requirement for more recombination experiments in the temperature ranges of 300-1000 K, and 1500-1850 K, with deliberate concentration variation to verify model requirements.

  20. Parameter estimation and error analysis in environmental modeling and computation

    NASA Technical Reports Server (NTRS)

    Kalmaz, E. E.

    1986-01-01

    A method for the estimation of parameters and error analysis in the development of nonlinear modeling for environmental impact assessment studies is presented. The modular computer program can interactively fit different nonlinear models to the same set of data, dynamically changing the error structure associated with observed values. Parameter estimation techniques and sequential estimation algorithms employed in parameter identification and model selection are first discussed. Then, least-square parameter estimation procedures are formulated, utilizing differential or integrated equations, and are used to define a model for association of error with experimentally observed data.

  1. Automatic Parameters Identification of Groundwater Model using Expert System

    NASA Astrophysics Data System (ADS)

    Tsai, P. J.; Chen, Y.; Chang, L.

    2011-12-01

    Conventionally, parameters identification of groundwater model can be classified into manual parameters identification and automatic parameters identification using optimization method. Parameter searching in manual parameters identification requires heavily interaction with the modeler. Therefore, the identified parameters value is interpretable by the modeler. However, manual method is a complicated and time-consuming work and requires groundwater modeling practice and parameters identification experiences to performing the task. Optimization-based identification is more efficient and convenient comparing to the manual one. Nevertheless, the parameters search in the optimization approach can not directly interactive with modeler and one can only examine the final results. Moreover, because of the simplification of the optimization model, the parameters value obtained by optimization-based identification may not be feasible in reality. In light of previous discussion, this study integrates a rule-based expert system and a groundwater simulation model, MODFLOW 2000, to develop an automatic groundwater parameters identification system. The hydraulic conductivity and specific yield are the parameters to be calibrated in the system. Since the parameter value is automatic searched according the rules that are specified by modeler, it is efficient and the identified parameters value is more interpretable than that by optimized based approach. Beside, since the rules are easy to modify and adding, the system is flexible and can accumulate the expertise experiences. Several hypothesized cases were used to examine the system validity and capability. The result shows a good agreement between the identified and given parameter values and also demonstrates a great potential for extending the system to a fully function and practical field application system.

  2. Summary of the DREAM8 Parameter Estimation Challenge: Toward Parameter Identification for Whole-Cell Models.

    PubMed

    Karr, Jonathan R; Williams, Alex H; Zucker, Jeremy D; Raue, Andreas; Steiert, Bernhard; Timmer, Jens; Kreutz, Clemens; Wilkinson, Simon; Allgood, Brandon A; Bot, Brian M; Hoff, Bruce R; Kellen, Michael R; Covert, Markus W; Stolovitzky, Gustavo A; Meyer, Pablo

    2015-05-01

    Whole-cell models that explicitly represent all cellular components at the molecular level have the potential to predict phenotype from genotype. However, even for simple bacteria, whole-cell models will contain thousands of parameters, many of which are poorly characterized or unknown. New algorithms are needed to estimate these parameters and enable researchers to build increasingly comprehensive models. We organized the Dialogue for Reverse Engineering Assessments and Methods (DREAM) 8 Whole-Cell Parameter Estimation Challenge to develop new parameter estimation algorithms for whole-cell models. We asked participants to identify a subset of parameters of a whole-cell model given the model's structure and in silico "experimental" data. Here we describe the challenge, the best performing methods, and new insights into the identifiability of whole-cell models. We also describe several valuable lessons we learned toward improving future challenges. Going forward, we believe that collaborative efforts supported by inexpensive cloud computing have the potential to solve whole-cell model parameter estimation. PMID:26020786

  3. Parameter estimation of hydrologic models using data assimilation

    NASA Astrophysics Data System (ADS)

    Kaheil, Y. H.

    2005-12-01

    The uncertainties associated with the modeling of hydrologic systems sometimes demand that data should be incorporated in an on-line fashion in order to understand the behavior of the system. This paper represents a Bayesian strategy to estimate parameters for hydrologic models in an iterative mode. The paper presents a modified technique called localized Bayesian recursive estimation (LoBaRE) that efficiently identifies the optimum parameter region, avoiding convergence to a single best parameter set. The LoBaRE methodology is tested for parameter estimation for two different types of models: a support vector machine (SVM) model for predicting soil moisture, and the Sacramento Soil Moisture Accounting (SAC-SMA) model for estimating streamflow. The SAC-SMA model has 13 parameters that must be determined. The SVM model has three parameters. Bayesian inference is used to estimate the best parameter set in an iterative fashion. This is done by narrowing the sampling space by imposing uncertainty bounds on the posterior best parameter set and/or updating the "parent" bounds based on their fitness. The new approach results in fast convergence towards the optimal parameter set using minimum training/calibration data and evaluation of fewer parameter sets. The efficacy of the localized methodology is also compared with the previously used Bayesian recursive estimation (BaRE) algorithm.

  4. Distributed parameter modeling for the control of flexible spacecraft

    NASA Technical Reports Server (NTRS)

    Taylor, Lawrence W., Jr.

    1990-01-01

    The use of FEMs of spacecraft structural dynamics is a common practice, but it has a number of shortcomings. Distributed-parameter models offer an alternative, but present both advantages and difficulties. First, the model order does not have to be reduced prior to the inclusion of control system dynamics. This advantage eliminates the risk involved with model 'order reduction'. Second, distributed parameter models inherently involve fewer parameters, thereby enabling more accurate parameter estimation using experimental data. Third, it is possible to include the damping in the basic model, thereby increasing the accuracy of the structural damping. The difficulty in generating distributed parameter models of complex spacecraft configurations has been greatly alleviated by the use of PDEMOD, BUNVIS-RG, or DISTEL. PDEMOD is being developed for simultaneously modeling structural dynamics and control system dynamics.

  5. Model based control of dynamic atomic force microscope

    SciTech Connect

    Lee, Chibum; Salapaka, Srinivasa M.

    2015-04-15

    A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H{sub ∞} control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments.

  6. Model based control of dynamic atomic force microscope.

    PubMed

    Lee, Chibum; Salapaka, Srinivasa M

    2015-04-01

    A model-based robust control approach is proposed that significantly improves imaging bandwidth for the dynamic mode atomic force microscopy. A model for cantilever oscillation amplitude and phase dynamics is derived and used for the control design. In particular, the control design is based on a linearized model and robust H(∞) control theory. This design yields a significant improvement when compared to the conventional proportional-integral designs and verified by experiments. PMID:25933864

  7. Isolating parameter sensitivity in reach scale transient storage modeling

    NASA Astrophysics Data System (ADS)

    Schmadel, Noah M.; Neilson, Bethany T.; Heavilin, Justin E.; Wörman, Anders

    2016-03-01

    Parameter sensitivity analyses, although necessary to assess identifiability, may not lead to an increased understanding or accurate representation of transient storage processes when associated parameter sensitivities are muted. Reducing the number of uncertain calibration parameters through field-based measurements may allow for more realistic representations and improved predictive capabilities of reach scale stream solute transport. Using a two-zone transient storage model, we examined the spatial detail necessary to set parameters describing hydraulic characteristics and isolate the sensitivity of the parameters associated with transient storage processes. We represented uncertain parameter distributions as triangular fuzzy numbers and used closed form statistical moment solutions to express parameter sensitivity thus avoiding copious model simulations. These solutions also allowed for the direct incorporation of different levels of spatial information regarding hydraulic characteristics. To establish a baseline for comparison, we performed a sensitivity analysis considering all model parameters as uncertain. Next, we set hydraulic parameters as the reach averages, leaving the transient storage parameters as uncertain, and repeated the analysis. Lastly, we incorporated high resolution hydraulic information assessed from aerial imagery to examine whether more spatial detail was necessary to isolate the sensitivity of transient storage parameters. We found that a reach-average hydraulic representation, as opposed to using detailed spatial information, was sufficient to highlight transient storage parameter sensitivity and provide more information regarding the potential identifiability of these parameters.

  8. Accuracy of Parameter Estimation in Gibbs Sampling under the Two-Parameter Logistic Model.

    ERIC Educational Resources Information Center

    Kim, Seock-Ho; Cohen, Allan S.

    The accuracy of Gibbs sampling, a Markov chain Monte Carlo procedure, was considered for estimation of item and ability parameters under the two-parameter logistic model. Memory test data were analyzed to illustrate the Gibbs sampling procedure. Simulated data sets were analyzed using Gibbs sampling and the marginal Bayesian method. The marginal…

  9. Measurement of atomic Stark parameters of many Mn I and Fe I spectral lines using GMAW process

    NASA Astrophysics Data System (ADS)

    Zielinska, S.; Pellerin, S.; Dzierzega, K.; Valensi, F.; Musiol, K.; Briand, F.

    2010-11-01

    The particular character of the welding arc working in pure argon, whose emission spectrum consists of many spectral lines strongly broadened by the Stark effect, has allowed measurement, sometimes for the first time, of the Stark parameters of 15 Mn I and 10 Fe I atomic spectral lines, and determination of the dependence on temperature of normalized Stark broadening in Ne = 1023 m-3 of the 542.4 nm atomic iron line. These results show that special properties of the MIG plasma may be useful in this domain because composition of the wire-electrode may be easily adapted to the needs of an experiment.

  10. Summary of the DREAM8 Parameter Estimation Challenge: Toward Parameter Identification for Whole-Cell Models

    PubMed Central

    Karr, Jonathan R.; Williams, Alex H.; Zucker, Jeremy D.; Raue, Andreas; Steiert, Bernhard; Timmer, Jens; Kreutz, Clemens; Wilkinson, Simon; Allgood, Brandon A.; Bot, Brian M.; Hoff, Bruce R.; Kellen, Michael R.; Covert, Markus W.; Stolovitzky, Gustavo A.; Meyer, Pablo

    2015-01-01

    Whole-cell models that explicitly represent all cellular components at the molecular level have the potential to predict phenotype from genotype. However, even for simple bacteria, whole-cell models will contain thousands of parameters, many of which are poorly characterized or unknown. New algorithms are needed to estimate these parameters and enable researchers to build increasingly comprehensive models. We organized the Dialogue for Reverse Engineering Assessments and Methods (DREAM) 8 Whole-Cell Parameter Estimation Challenge to develop new parameter estimation algorithms for whole-cell models. We asked participants to identify a subset of parameters of a whole-cell model given the model’s structure and in silico “experimental” data. Here we describe the challenge, the best performing methods, and new insights into the identifiability of whole-cell models. We also describe several valuable lessons we learned toward improving future challenges. Going forward, we believe that collaborative efforts supported by inexpensive cloud computing have the potential to solve whole-cell model parameter estimation. PMID:26020786

  11. Atmospheric turbulence optical model (ATOM) based on fractal theory

    NASA Astrophysics Data System (ADS)

    Jaenisch, Holger M.; Handley, James W.; Scoggins, Jim; Carroll, Marvin P.

    1994-06-01

    An Atmospheric Turbulence Optical Model (ATOM) is presented that used cellular automata (CA) rules as the basis for modeling synthetic phase sheets. This method allows image fracture, scintillation and blur to be correctly models using the principle of convolution with a complex kernel derived from CA rules interaction. The model takes into account the changing distribution of turbules from micro-turbule domination at low altitudes to macro-domination at high altitudes. The wavelength of propagating images (such as a coherent laser beam) and the range are taken into account. The ATOM model is written in standard FORTRAN 77 and enables high-speed in-line calculation of atmospheric effects to be performed without resorting to computationally intensive solutions of Navier Stokes equations or Cn2 profiles.

  12. Computationally inexpensive identification of noninformative model parameters by sequential screening

    NASA Astrophysics Data System (ADS)

    Mai, Juliane; Cuntz, Matthias; Zink, Matthias; Thober, Stephan; Kumar, Rohini; Schäfer, David; Schrön, Martin; Craven, John; Rakovec, Oldrich; Spieler, Diana; Prykhodko, Vladyslav; Dalmasso, Giovanni; Musuuza, Jude; Langenberg, Ben; Attinger, Sabine; Samaniego, Luis

    2016-04-01

    Environmental models tend to require increasing computational time and resources as physical process descriptions are improved or new descriptions are incorporated. Many-query applications such as sensitivity analysis or model calibration usually require a large number of model evaluations leading to high computational demand. This often limits the feasibility of rigorous analyses. Here we present a fully automated sequential screening method that selects only informative parameters for a given model output. The method requires a number of model evaluations that is approximately 10 times the number of model parameters. It was tested using the mesoscale hydrologic model mHM in three hydrologically unique European river catchments. It identified around 20 informative parameters out of 52, with different informative parameters in each catchment. The screening method was evaluated with subsequent analyses using all 52 as well as only the informative parameters. Subsequent Sobol's global sensitivity analysis led to almost identical results yet required 40% fewer model evaluations after screening. mHM was calibrated with all and with only informative parameters in the three catchments. Model performances for daily discharge were equally high in both cases with Nash-Sutcliffe efficiencies above 0.82. Calibration using only the informative parameters needed just one third of the number of model evaluations. The universality of the sequential screening method was demonstrated using several general test functions from the literature. We therefore recommend the use of the computationally inexpensive sequential screening method prior to rigorous analyses on complex environmental models.

  13. Computationally inexpensive identification of noninformative model parameters by sequential screening

    NASA Astrophysics Data System (ADS)

    Cuntz, Matthias; Mai, Juliane; Zink, Matthias; Thober, Stephan; Kumar, Rohini; Schäfer, David; Schrön, Martin; Craven, John; Rakovec, Oldrich; Spieler, Diana; Prykhodko, Vladyslav; Dalmasso, Giovanni; Musuuza, Jude; Langenberg, Ben; Attinger, Sabine; Samaniego, Luis

    2015-08-01

    Environmental models tend to require increasing computational time and resources as physical process descriptions are improved or new descriptions are incorporated. Many-query applications such as sensitivity analysis or model calibration usually require a large number of model evaluations leading to high computational demand. This often limits the feasibility of rigorous analyses. Here we present a fully automated sequential screening method that selects only informative parameters for a given model output. The method requires a number of model evaluations that is approximately 10 times the number of model parameters. It was tested using the mesoscale hydrologic model mHM in three hydrologically unique European river catchments. It identified around 20 informative parameters out of 52, with different informative parameters in each catchment. The screening method was evaluated with subsequent analyses using all 52 as well as only the informative parameters. Subsequent Sobol's global sensitivity analysis led to almost identical results yet required 40% fewer model evaluations after screening. mHM was calibrated with all and with only informative parameters in the three catchments. Model performances for daily discharge were equally high in both cases with Nash-Sutcliffe efficiencies above 0.82. Calibration using only the informative parameters needed just one third of the number of model evaluations. The universality of the sequential screening method was demonstrated using several general test functions from the literature. We therefore recommend the use of the computationally inexpensive sequential screening method prior to rigorous analyses on complex environmental models.

  14. Agricultural and Environmental Input Parameters for the Biosphere Model

    SciTech Connect

    Kaylie Rasmuson; Kurt Rautenstrauch

    2003-06-20

    This analysis is one of nine technical reports that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN) biosphere model. It documents input parameters for the biosphere model, and supports the use of the model to develop Biosphere Dose Conversion Factors (BDCF). The biosphere model is one of a series of process models supporting the Total System Performance Assessment (TSPA) for the repository at Yucca Mountain. The ERMYN provides the TSPA with the capability to perform dose assessments. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships between the major activities and their products (the analysis and model reports) that were planned in the biosphere Technical Work Plan (TWP, BSC 2003a). It should be noted that some documents identified in Figure 1-1 may be under development and therefore not available at the time this document is issued. The ''Biosphere Model Report'' (BSC 2003b) describes the ERMYN and its input parameters. This analysis report, ANL-MGR-MD-000006, ''Agricultural and Environmental Input Parameters for the Biosphere Model'', is one of the five reports that develop input parameters for the biosphere model. This report defines and justifies values for twelve parameters required in the biosphere model. These parameters are related to use of contaminated groundwater to grow crops. The parameter values recommended in this report are used in the soil, plant, and carbon-14 submodels of the ERMYN.

  15. Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope

    SciTech Connect

    Quan, Wei; Lv, Lin Liu, Baiqi

    2014-11-15

    In order to improve the atom spin gyroscope's operational accuracy and compensate the random error caused by the nonlinear and weak-stability characteristic of the random atomic spin gyroscope (ASG) drift, the hybrid random drift error model based on autoregressive (AR) and genetic programming (GP) + genetic algorithm (GA) technique is established. The time series of random ASG drift is taken as the study object. The time series of random ASG drift is acquired by analyzing and preprocessing the measured data of ASG. The linear section model is established based on AR technique. After that, the nonlinear section model is built based on GP technique and GA is used to optimize the coefficients of the mathematic expression acquired by GP in order to obtain a more accurate model. The simulation result indicates that this hybrid model can effectively reflect the characteristics of the ASG's random drift. The square error of the ASG's random drift is reduced by 92.40%. Comparing with the AR technique and the GP + GA technique, the random drift is reduced by 9.34% and 5.06%, respectively. The hybrid modeling method can effectively compensate the ASG's random drift and improve the stability of the system.

  16. A simulation of water pollution model parameter estimation

    NASA Technical Reports Server (NTRS)

    Kibler, J. F.

    1976-01-01

    A parameter estimation procedure for a water pollution transport model is elaborated. A two-dimensional instantaneous-release shear-diffusion model serves as representative of a simple transport process. Pollution concentration levels are arrived at via modeling of a remote-sensing system. The remote-sensed data are simulated by adding Gaussian noise to the concentration level values generated via the transport model. Model parameters are estimated from the simulated data using a least-squares batch processor. Resolution, sensor array size, and number and location of sensor readings can be found from the accuracies of the parameter estimates.

  17. ATOMIC DATA AND SPECTRAL MODEL FOR Fe III

    SciTech Connect

    Bautista, Manuel A.; Ballance, Connor P.; Quinet, Pascal

    2010-08-01

    We present new atomic data (radiative transitions rates and collision strengths) from large-scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in contrast with previous models that yield large discrepancies in observations. The present atomic computations employ a combination of atomic physics methods, e.g., relativistic Hartree-Fock, the Thomas-Fermi-Dirac potential, and Dirac-Fock computation of A-values and the R-matrix with intermediate coupling frame transformation and the Dirac R-matrix. We study advantages and shortcomings of each method. It is found that the Dirac R-matrix collision strengths yield excellent agreement with observations, much improved over previously available models. By contrast, the transformation of the LS-coupling R-matrix fails to yield accurate effective collision strengths at around 10{sup 4} K, despite using very large configuration expansions, due to the limited treatment of spin-orbit effects in the near-threshold resonances of the collision strengths. The present work demonstrates that accurate atomic data for low-ionization iron-peak species are now within reach.

  18. Atomic quantum simulation of the lattice gauge-Higgs model: Higgs couplings and emergence of exact local gauge symmetry.

    PubMed

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

    Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator. PMID:24074102

  19. On Interpreting the Parameters for Any Item Response Model

    ERIC Educational Resources Information Center

    Thissen, David

    2009-01-01

    Maris and Bechger's article is an exercise in technical virtuosity and provides much to be learned by students of psychometrics. In this commentary, the author begins with making two observations. The first is that the title, "On Interpreting the Model Parameters for the Three Parameter Logistic Model," belies the generality of parts of Maris and…

  20. Exploring the interdependencies between parameters in a material model.

    SciTech Connect

    Silling, Stewart Andrew; Fermen-Coker, Muge

    2014-01-01

    A method is investigated to reduce the number of numerical parameters in a material model for a solid. The basis of the method is to detect interdependencies between parameters within a class of materials of interest. The method is demonstrated for a set of material property data for iron and steel using the Johnson-Cook plasticity model.

  1. Modeling atomic hydrogen diffusion in GaAs

    NASA Astrophysics Data System (ADS)

    Kagadei, Valerii A.; Nefyodtsev, E.

    2004-05-01

    The hydrogen diffusion model in GaAs in conditions of an intense flow of penetrating atoms has been developed. It is shown that the formation undersurface diffusion barrier layer from immobile interstitial molecules of hydrogen reduce probability of atoms penetration into crystal and rate of their diffusion in GaAs, and influence on the process of shallow- and/or deep-centers passivation. It is exhibited that the influence of diffusion barrier should be taken into account at optimum mode selection of GaAs structure hydrogenation.

  2. Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.

    PubMed

    Bereau, Tristan; Andrienko, Denis; von Lilienfeld, O Anatole

    2015-07-14

    Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model for multipole coefficients of atom types H, C, O, N, S, F, and Cl in any molecular conformation. The model is trained on quantum-chemical results for atoms in varying chemical environments drawn from thousands of organic molecules. Multipoles in systems with neutral, cationic, and anionic molecular charge states are treated with individual models. The models' predictive accuracy and applicability are illustrated by evaluating intermolecular interaction energies of nearly 1,000 dimers and the cohesive energy of the benzene crystal. PMID:26575759

  3. A collisional-radiative average atom model for hot plasmas

    SciTech Connect

    Rozsnyai, B.F.

    1996-10-17

    A collisional-radiative `average atom` (AA) model is presented for the calculation of opacities of hot plasmas not in the condition of local thermodynamic equilibrium (LTE). The electron impact and radiative rate constants are calculated using the dipole oscillator strengths of the average atom. A key element of the model is the photon escape probability which at present is calculated for a semi infinite slab. The Fermi statistics renders the rate equation for the AA level occupancies nonlinear, which requires iterations until the steady state. AA level occupancies are found. Detailed electronic configurations are built into the model after the self-consistent non-LTE AA state is found. The model shows a continuous transition from the non-LTE to the LTE state depending on the optical thickness of the plasma. 22 refs., 13 figs., 1 tab.

  4. Brownian motion model with stochastic parameters for asset prices

    NASA Astrophysics Data System (ADS)

    Ching, Soo Huei; Hin, Pooi Ah

    2013-09-01

    The Brownian motion model may not be a completely realistic model for asset prices because in real asset prices the drift μ and volatility σ may change over time. Presently we consider a model in which the parameter x = (μ,σ) is such that its value x (t + Δt) at a short time Δt ahead of the present time t depends on the value of the asset price at time t + Δt as well as the present parameter value x(t) and m-1 other parameter values before time t via a conditional distribution. The Malaysian stock prices are used to compare the performance of the Brownian motion model with fixed parameter with that of the model with stochastic parameter.

  5. Estimation of Accumulation Parameters for Urban Runoff Quality Modeling

    NASA Astrophysics Data System (ADS)

    Alley, William M.; Smith, Peter E.

    1981-12-01

    Many recently developed watershed models utilize accumulation and washoff equations to simulate the quality of runofffrom urban impervious areas. These models often have been calibrated by trial and error and with little understanding of model sensitivity to the various parameters. Methodologies for estimating best fit values of the washoff parameters commonly used in these models have been presented previously. In this paper, parameter identification techniques for estimating the accumulation parameters from measured runoff quality data are presented along with a sensitivity analysis of the parameters. Results from application of the techniques and the sensitivity analysis suggest a need for data quantifying the magnitude and identifying the shape of constituent accumulation curves. An exponential accumulation curve is shown to be more general than the linear accumulation curves used in most urban runoff quality models. When determining accumulation rates, attention needs to be given to the effects of residual amounts of constituents remaining after the previous period of storm runoff or street sweeping.

  6. Exactly solvable models for atom-molecule Hamiltonians.

    PubMed

    Dukelsky, J; Dussel, G G; Esebbag, C; Pittel, S

    2004-07-30

    We present a family of exactly solvable generalizations of the Jaynes-Cummings model involving the interaction of an ensemble of SU(2) or SU(1,1) quasispins with a single boson field. They are obtained from the trigonometric Richardson-Gaudin models by replacing one of the SU(2) or SU(1,1) degrees of freedom by an ideal boson. The application to a system of bosonic atoms and molecules is reported. PMID:15323678

  7. An automatic and effective parameter optimization method for model tuning

    NASA Astrophysics Data System (ADS)

    Zhang, T.; Li, L.; Lin, Y.; Xue, W.; Xie, F.; Xu, H.; Huang, X.

    2015-11-01

    Physical parameterizations in general circulation models (GCMs), having various uncertain parameters, greatly impact model performance and model climate sensitivity. Traditional manual and empirical tuning of these parameters is time-consuming and ineffective. In this study, a "three-step" methodology is proposed to automatically and effectively obtain the optimum combination of some key parameters in cloud and convective parameterizations according to a comprehensive objective evaluation metrics. Different from the traditional optimization methods, two extra steps, one determining the model's sensitivity to the parameters and the other choosing the optimum initial value for those sensitive parameters, are introduced before the downhill simplex method. This new method reduces the number of parameters to be tuned and accelerates the convergence of the downhill simplex method. Atmospheric GCM simulation results show that the optimum combination of these parameters determined using this method is able to improve the model's overall performance by 9 %. The proposed methodology and software framework can be easily applied to other GCMs to speed up the model development process, especially regarding unavoidable comprehensive parameter tuning during the model development stage.

  8. Unscented Kalman filter with parameter identifiability analysis for the estimation of multiple parameters in kinetic models.

    PubMed

    Baker, Syed Murtuza; Poskar, C Hart; Junker, Björn H

    2011-01-01

    In systems biology, experimentally measured parameters are not always available, necessitating the use of computationally based parameter estimation. In order to rely on estimated parameters, it is critical to first determine which parameters can be estimated for a given model and measurement set. This is done with parameter identifiability analysis. A kinetic model of the sucrose accumulation in the sugar cane culm tissue developed by Rohwer et al. was taken as a test case model. What differentiates this approach is the integration of an orthogonal-based local identifiability method into the unscented Kalman filter (UKF), rather than using the more common observability-based method which has inherent limitations. It also introduces a variable step size based on the system uncertainty of the UKF during the sensitivity calculation. This method identified 10 out of 12 parameters as identifiable. These ten parameters were estimated using the UKF, which was run 97 times. Throughout the repetitions the UKF proved to be more consistent than the estimation algorithms used for comparison. PMID:21989173

  9. Relationship between Cole-Cole model parameters and spectral decomposition parameters derived from SIP data

    NASA Astrophysics Data System (ADS)

    Weigand, M.; Kemna, A.

    2016-06-01

    Spectral induced polarization (SIP) data are commonly analysed using phenomenological models. Among these models the Cole-Cole (CC) model is the most popular choice to describe the strength and frequency dependence of distinct polarization peaks in the data. More flexibility regarding the shape of the spectrum is provided by decomposition schemes. Here the spectral response is decomposed into individual responses of a chosen elementary relaxation model, mathematically acting as kernel in the involved integral, based on a broad range of relaxation times. A frequently used kernel function is the Debye model, but also the CC model with some other a priorly specified frequency dispersion (e.g. Warburg model) has been proposed as kernel in the decomposition. The different decomposition approaches in use, also including conductivity and resistivity formulations, pose the question to which degree the integral spectral parameters typically derived from the obtained relaxation time distribution are biased by the approach itself. Based on synthetic SIP data sampled from an ideal CC response, we here investigate how the two most important integral output parameters deviate from the corresponding CC input parameters. We find that the total chargeability may be underestimated by up to 80 per cent and the mean relaxation time may be off by up to three orders of magnitude relative to the original values, depending on the frequency dispersion of the analysed spectrum and the proximity of its peak to the frequency range limits considered in the decomposition. We conclude that a quantitative comparison of SIP parameters across different studies, or the adoption of parameter relationships from other studies, for example when transferring laboratory results to the field, is only possible on the basis of a consistent spectral analysis procedure. This is particularly important when comparing effective CC parameters with spectral parameters derived from decomposition results.

  10. Tube-Load Model Parameter Estimation for Monitoring Arterial Hemodynamics

    PubMed Central

    Zhang, Guanqun; Hahn, Jin-Oh; Mukkamala, Ramakrishna

    2011-01-01

    A useful model of the arterial system is the uniform, lossless tube with parametric load. This tube-load model is able to account for wave propagation and reflection (unlike lumped-parameter models such as the Windkessel) while being defined by only a few parameters (unlike comprehensive distributed-parameter models). As a result, the parameters may be readily estimated by accurate fitting of the model to available arterial pressure and flow waveforms so as to permit improved monitoring of arterial hemodynamics. In this paper, we review tube-load model parameter estimation techniques that have appeared in the literature for monitoring wave reflection, large artery compliance, pulse transit time, and central aortic pressure. We begin by motivating the use of the tube-load model for parameter estimation. We then describe the tube-load model, its assumptions and validity, and approaches for estimating its parameters. We next summarize the various techniques and their experimental results while highlighting their advantages over conventional techniques. We conclude the review by suggesting future research directions and describing potential applications. PMID:22053157

  11. Comparison of liposome entrapment parameters by optical and atomic absorption spectrophotometry.

    PubMed

    Yoss, N L; Popescu, O; Pop, V I; Porutiu, D; Kummerow, F A; Benga, G

    1985-01-01

    Methods for the complete characterization of liposomes prepared by ether-injection are described in detail. The validity of atomic absorption spectrophotometry for measuring markers of trapped volume was checked by comparative determinations of markers with established optical spectrophotometrical methods. The favorable results using atomic absorption spectrophotometry to quantitate the marker Mn2+ are of particular relevance as manganese ion is also the paramagnetic probe in n.m.r. measurements of water permeability of liposomes; our results indicate that in such measurements no other marker need be incorporated. PMID:3986305

  12. Absolute rate parameters for the reaction of ground state atomic oxygen with dimethyl sulfide and episulfide

    NASA Technical Reports Server (NTRS)

    Lee, J. H.; Timmons, R. B.; Stief, L. J.

    1976-01-01

    It is pointed out that the investigated reaction of oxygen with dimethyl sulfide may play an important role in photochemical smog formation and in the chemical evolution of dense interstellar clouds. Kinetic data were obtained with the aid of the flash photolysis-resonance fluorescence method. The photodecomposition of molecular oxygen provided the oxygen atoms for the experiments. The decay of atomic oxygen was studied on the basis of resonance fluorescence observations. Both reactions investigated were found to be fast processes. A negative temperature dependence of the rate constants for reactions with dimethyl sulfide was observed.

  13. Extraction of exposure modeling parameters of thick resist

    NASA Astrophysics Data System (ADS)

    Liu, Chi; Du, Jinglei; Liu, Shijie; Duan, Xi; Luo, Boliang; Zhu, Jianhua; Guo, Yongkang; Du, Chunlei

    2004-12-01

    Experimental and theoretical analysis indicates that many nonlinear factors existing in the exposure process of thick resist can remarkably affect the PAC concentration distribution in the resist. So the effects should be fully considered in the exposure model of thick resist, and exposure parameters should not be treated as constants because there exists certain relationship between the parameters and resist thickness. In this paper, an enhanced Dill model for the exposure process of thick resist is presented, and the experimental setup for measuring exposure parameters of thick resist is developed. We measure the intensity transmittance curve of thick resist AZ4562 under different processing conditions, and extract the corresponding exposure parameters based on the experiment results and the calculations from the beam propagation matrix of the resist films. With these modified modeling parameters and enhanced Dill model, simulation of thick-resist exposure process can be effectively developed in the future.

  14. A constructive model potential method for atomic interactions

    NASA Technical Reports Server (NTRS)

    Bottcher, C.; Dalgarno, A.

    1974-01-01

    A model potential method is presented that can be applied to many electron single centre and two centre systems. The development leads to a Hamiltonian with terms arising from core polarization that depend parametrically upon the positions of the valence electrons. Some of the terms have been introduced empirically in previous studies. Their significance is clarified by an analysis of a similar model in classical electrostatics. The explicit forms of the expectation values of operators at large separations of two atoms given by the model potential method are shown to be equivalent to the exact forms when the assumption is made that the energy level differences of one atom are negligible compared to those of the other.

  15. Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

    SciTech Connect

    Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

    2006-01-15

    For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zero and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters.

  16. Modeling of Turbulence Effect on Liquid Jet Atomization

    NASA Technical Reports Server (NTRS)

    Trinh, H. P.

    2007-01-01

    Recent studies indicate that turbulence behaviors within a liquid jet have considerable effect on the atomization process. Such turbulent flow phenomena are encountered in most practical applications of common liquid spray devices. This research aims to model the effects of turbulence occurring inside a cylindrical liquid jet to its atomization process. The two widely used atomization models Kelvin-Helmholtz (KH) instability of Reitz and the Taylor analogy breakup (TAB) of O'Rourke and Amsden portraying primary liquid jet disintegration and secondary droplet breakup, respectively, are examined. Additional terms are formulated and appropriately implemented into these two models to account for the turbulence effect. Results for the flow conditions examined in this study indicate that the turbulence terms are significant in comparison with other terms in the models. In the primary breakup regime, the turbulent liquid jet tends to break up into large drops while its intact core is slightly shorter than those without turbulence. In contrast, the secondary droplet breakup with the inside liquid turbulence consideration produces smaller drops. Computational results indicate that the proposed models provide predictions that agree reasonably well with available measured data.

  17. Identification of parameters of discrete-continuous models

    SciTech Connect

    Cekus, Dawid Warys, Pawel

    2015-03-10

    In the paper, the parameters of a discrete-continuous model have been identified on the basis of experimental investigations and formulation of optimization problem. The discrete-continuous model represents a cantilever stepped Timoshenko beam. The mathematical model has been formulated and solved according to the Lagrange multiplier formalism. Optimization has been based on the genetic algorithm. The presented proceeding’s stages make the identification of any parameters of discrete-continuous systems possible.

  18. Inverse estimation of parameters for an estuarine eutrophication model

    SciTech Connect

    Shen, J.; Kuo, A.Y.

    1996-11-01

    An inverse model of an estuarine eutrophication model with eight state variables is developed. It provides a framework to estimate parameter values of the eutrophication model by assimilation of concentration data of these state variables. The inverse model using the variational technique in conjunction with a vertical two-dimensional eutrophication model is general enough to be applicable to aid model calibration. The formulation is illustrated by conducting a series of numerical experiments for the tidal Rappahannock River, a western shore tributary of the Chesapeake Bay. The numerical experiments of short-period model simulations with different hypothetical data sets and long-period model simulations with limited hypothetical data sets demonstrated that the inverse model can be satisfactorily used to estimate parameter values of the eutrophication model. The experiments also showed that the inverse model is useful to address some important questions, such as uniqueness of the parameter estimation and data requirements for model calibration. Because of the complexity of the eutrophication system, degrading of speed of convergence may occur. Two major factors which cause degradation of speed of convergence are cross effects among parameters and the multiple scales involved in the parameter system.

  19. Spin-dependent Hubbard model and a quantum phase transition in cold atoms

    SciTech Connect

    Liu, W. Vincent; Wilczek, Frank; Zoller, Peter

    2004-09-01

    We describe an experimental protocol for introducing spin-dependent lattice structure in a cold atomic Fermi gas using lasers. It can be used to realize Hubbard models whose hopping parameters depend on spin and whose interaction strength can be controlled with an external magnetic field. We suggest that exotic superfluidities will arise in this framework. An especially interesting possibility is a class of states that support coexisting superfluid and normal components, even at zero temperature. The quantity of normal component varies with external parameters. We discuss some aspects of the quantum phase transition that arises at the point where it vanishes.

  20. Correlated parameters in the quasi-classical treatment of atomic ground states using effective momentum dependent potentials for molecular dynamics simulation of strongly coupled plasmas

    NASA Astrophysics Data System (ADS)

    Verboncoeur, John; Dharuman, Gautham; Christlieb, Andrew; Murillo, Michael

    2015-11-01

    Ground state energies and configurations of N, F, Ne, Al, S, Ar and Ca are obtained using a quasi-classical treatment with Kirschbaum-Wilets potentials. The effect of phase space parameters on the ground state energy is studied in detail and compared with Hartree-Fock values. The phase space parameters that resulted in ground state energies comparable to Hartree-Fock values are found to be correlated and follow a pattern with atomic number which led to identifying a predictive capability in the model. The change in ground state configurations for different phase space parameters is studied and correlated with the corresponding change in ground state energies. Work supported by Air Force Office of Scientific Research (AFOSR).

  1. Atomic Data and the Modeling of Supernova Spectra

    NASA Astrophysics Data System (ADS)

    Fontes, Christopher

    2012-06-01

    The modeling of supernovae (SNe) incorporates a variety of disciplines, including hydrodynamics, radiation transport, nuclear physics and atomic physics. These efforts require numerical simulation of the final stages of a star's life, the supernova explosion phase, and the radiation that is subsequently emitted by the supernova remnant, which can occur over a time span of tens of thousands of years. While there are several different types of SNe, they all emit radiation in some form. The measurement and interpretation of these spectra provide important information about the structure of the exploding star and the supernova engine. In this talk, the role of atomic data is highlighted as it pertains to the modeling of supernova spectra. Recent applications [1,2] involve the Los Alamos OPLIB opacity database, which has been used to provide atomic opacities for modeling supernova plasmas under local thermodynamic equilibrium (LTE) conditions. Ongoing work includes the application of atomic data generated by the Los Alamos suite of atomic physics codes under more complicated, non-LTE conditions [3]. As a specific, recent example, a portion of the x-ray spectrum produced by Tycho's supernova remnant (SN 1572) will be discussed [4].[4pt] [1] C.L. Fryer et al., Astrophys. J. 707, 193 (2009).[0pt] [2] C.L. Fryer et al., Astrophys. J. 725, 296 (2009).[0pt] [3] C.J. Fontes et al., Conference Proceedings for ICPEAC XXVII (Belfast, Northern Ireland), in press, (2011).[0pt] [4] K.A. Eriksen et al., Presentation at the 2012 AAS Meeting (Austin, TX).

  2. Analysis of Hydrogeologic Conceptual Model and Parameter Uncertainty

    SciTech Connect

    Meyer, Philip D.; Nicholson, Thomas J.; Mishra, Srikanta

    2003-06-24

    A systematic methodology for assessing hydrogeologic conceptual model, parameter, and scenario uncertainties is being developed to support technical reviews of environmental assessments related to decommissioning of nuclear facilities. The first major task being undertaken is to produce a coupled parameter and conceptual model uncertainty assessment methodology. This task is based on previous studies that have primarily dealt individually with these two types of uncertainties. Conceptual model uncertainty analysis is based on the existence of alternative conceptual models that are generated using a set of clearly stated guidelines targeted at the needs of NRC staff. Parameter uncertainty analysis makes use of generic site characterization data as well as site-specific characterization and monitoring data to evaluate parameter uncertainty in each of the alternative conceptual models. Propagation of parameter uncertainty will be carried out through implementation of a general stochastic model of groundwater flow and transport in the saturated and unsaturated zones. Evaluation of prediction uncertainty will make use of Bayesian model averaging and visualization of model results. The goal of this study is to develop a practical tool to quantify uncertainties in the conceptual model and parameters identified in performance assessments.

  3. Computationally Inexpensive Identification of Non-Informative Model Parameters

    NASA Astrophysics Data System (ADS)

    Mai, J.; Cuntz, M.; Kumar, R.; Zink, M.; Samaniego, L. E.; Schaefer, D.; Thober, S.; Rakovec, O.; Musuuza, J. L.; Craven, J. R.; Spieler, D.; Schrön, M.; Prykhodko, V.; Dalmasso, G.; Langenberg, B.; Attinger, S.

    2014-12-01

    Sensitivity analysis is used, for example, to identify parameters which induce the largest variability in model output and are thus informative during calibration. Variance-based techniques are employed for this purpose, which unfortunately require a large number of model evaluations and are thus ineligible for complex environmental models. We developed, therefore, a computational inexpensive screening method, which is based on Elementary Effects, that automatically separates informative and non-informative model parameters. The method was tested using the mesoscale hydrologic model (mHM) with 52 parameters. The model was applied in three European catchments with different hydrological characteristics, i.e. Neckar (Germany), Sava (Slovenia), and Guadalquivir (Spain). The method identified the same informative parameters as the standard Sobol method but with less than 1% of model runs. In Germany and Slovenia, 22 of 52 parameters were informative mostly in the formulations of evapotranspiration, interflow and percolation. In Spain 19 of 52 parameters were informative with an increased importance of soil parameters. We showed further that Sobol' indexes calculated for the subset of informative parameters are practically the same as Sobol' indexes before the screening but the number of model runs was reduced by more than 50%. The model mHM was then calibrated twice in the three test catchments. First all 52 parameters were taken into account and then only the informative parameters were calibrated while all others are kept fixed. The Nash-Sutcliffe efficiencies were 0.87 and 0.83 in Germany, 0.89 and 0.88 in Slovenia, and 0.86 and 0.85 in Spain, respectively. This minor loss of at most 4% in model performance comes along with a substantial decrease of at least 65% in model evaluations. In summary, we propose an efficient screening method to identify non-informative model parameters that can be discarded during further applications. We have shown that sensitivity

  4. Trends in Atomic Parameters for Crystals and Free Ions across the Lanthanide Series: The Case of LaCl3:Ln(3+).

    PubMed

    Yeung, Y Y; Tanner, P A

    2015-06-18

    Analyses of the crystal field energy levels of the series LaCl3:Ln(3+) using a semiempirical Hamiltonian shows that only five ions (Pr, Nd, Pm, Dy, Ho) meet the criteria to avoid overfitting of the atomic part. A new parameter (SNES) has been introduced to represent the strength of the normalized electrostatic repulsion for these ions. This parameter varies linearly (R(2)adj = 0.9994, N = 5) with the reciprocal of the radius of the tripositive lanthanide ion, as expected from the form of repulsive Coulomb interaction. The Slater parameters from the crystal field analyses, F(k)(corr) (i.e., corrected for the effects of the two-particle component of the three-body operator associated with the T(2) parameter), exhibit an exponential variation with the number of electrons, n, in 4f(n). This is explained by reference to the radial part of a hydrogen-like wave function. The ratio of F(k)(corr) with the ab initio free ion Slater parameter F(k)(ab initio) varies linearly with n. Fitted parameters F(k)(corr: free ion) from the free ion data for Pr(3+) and Nd(3+) show that the corresponding ab initio values are between 14 and 27% too high. The spin-orbit coupling constant from crystal field analyses (ζ4f) exhibits a quartic variation with atomic number, and the ratio ζ4f/ζ4f(ab initio) follows an exponential growth model with n. The results serve to confirm the hypothesis that smooth trends can be observed across the Ln(3+) series for the fitted parameters despite the fact that the majority of experimental data is lacking. PMID:25985076

  5. Monte Carlo Technique Used to Model the Degradation of Internal Spacecraft Surfaces by Atomic Oxygen

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.; Miller, Sharon K.

    2004-01-01

    Atomic oxygen is one of the predominant constituents of Earth's upper atmosphere. It is created by the photodissociation of molecular oxygen (O2) into single O atoms by ultraviolet radiation. It is chemically very reactive because a single O atom readily combines with another O atom or with other atoms or molecules that can form a stable oxide. The effects of atomic oxygen on the external surfaces of spacecraft in low Earth orbit can have dire consequences for spacecraft life, and this is a well-known and much studied problem. Much less information is known about the effects of atomic oxygen on the internal surfaces of spacecraft. This degradation can occur when openings in components of the spacecraft exterior exist that allow the entry of atomic oxygen into regions that may not have direct atomic oxygen attack but rather scattered attack. Openings can exist because of spacecraft venting, microwave cavities, and apertures for Earth viewing, Sun sensors, or star trackers. The effects of atomic oxygen erosion of polymers interior to an aperture on a spacecraft were simulated at the NASA Glenn Research Center by using Monte Carlo computational techniques. A two-dimensional model was used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of the distance into a parallel-walled cavity. The model allows the atomic oxygen arrival direction, the Maxwell Boltzman temperature, and the ram energy to be varied along with the interaction parameters of the degree of recombination upon impact with polymer or nonreactive surfaces, the initial reaction probability, the reaction probability dependence upon energy and angle of attack, degree of specularity of scattering of reactive and nonreactive surfaces, and the degree of thermal accommodation upon impact with reactive and non-reactive surfaces to be varied to allow the model to produce atomic oxygen erosion geometries that replicate actual experimental results from space. The degree of

  6. An automatic and effective parameter optimization method for model tuning

    NASA Astrophysics Data System (ADS)

    Zhang, T.; Li, L.; Lin, Y.; Xue, W.; Xie, F.; Xu, H.; Huang, X.

    2015-05-01

    Physical parameterizations in General Circulation Models (GCMs), having various uncertain parameters, greatly impact model performance and model climate sensitivity. Traditional manual and empirical tuning of these parameters is time consuming and ineffective. In this study, a "three-step" methodology is proposed to automatically and effectively obtain the optimum combination of some key parameters in cloud and convective parameterizations according to a comprehensive objective evaluation metrics. Different from the traditional optimization methods, two extra steps, one determines parameter sensitivity and the other chooses the optimum initial value of sensitive parameters, are introduced before the downhill simplex method to reduce the computational cost and improve the tuning performance. Atmospheric GCM simulation results show that the optimum combination of these parameters determined using this method is able to improve the model's overall performance by 9%. The proposed methodology and software framework can be easily applied to other GCMs to speed up the model development process, especially regarding unavoidable comprehensive parameters tuning during the model development stage.

  7. Semirelativistic model for ionization of atomic hydrogen by electron impact

    SciTech Connect

    Attaourti, Y.; Taj, S.; Manaut, B.

    2005-06-15

    We present a semirelativistic model for the description of the ionization process of atomic hydrogen by electron impact in the first Born approximation by using the Darwin wave function to describe the bound state of atomic hydrogen and the Sommerfeld-Maue wave function to describe the ejected electron. This model, accurate to first order in Z/c in the relativistic correction, shows that, even at low kinetic energies of the incident electron, spin effects are small but not negligible. These effects become noticeable with increasing incident electron energies. All analytical calculations are exact and our semirelativistic results are compared with the results obtained in the nonrelativistic Coulomb Born approximation both for the coplanar asymmetric and the binary coplanar geometries.

  8. Empirical model of atomic nitrogen in the upper thermosphere

    NASA Technical Reports Server (NTRS)

    Engebretson, M. J.; Mauersberger, K.; Kayser, D. C.; Potter, W. E.; Nier, A. O.

    1977-01-01

    Atomic nitrogen number densities in the upper thermosphere measured by the open source neutral mass spectrometer (OSS) on Atmosphere Explorer-C during 1974 and part of 1975 have been used to construct a global empirical model at an altitude of 375 km based on a spherical harmonic expansion. The most evident features of the model are large diurnal and seasonal variations of atomic nitrogen and only a moderate and latitude-dependent density increase during periods of geomagnetic activity. Maximum and minimum N number densities at 375 km for periods of low solar activity are 3.6 x 10 to the 6th/cu cm at 1500 LST (local solar time) and low latitude in the summer hemisphere and 1.5 x 10 to the 5th/cu cm at 0200 LST at mid-latitudes in the winter hemisphere.

  9. Extended Bose-Hubbard models with ultracold magnetic atoms

    NASA Astrophysics Data System (ADS)

    Baier, S.; Mark, M. J.; Petter, D.; Aikawa, K.; Chomaz, L.; Cai, Z.; Baranov, M.; Zoller, P.; Ferlaino, F.

    2016-04-01

    The Hubbard model underlies our understanding of strongly correlated materials. Whereas its standard form only comprises interactions between particles at the same lattice site, extending it to encompass long-range interactions is predicted to profoundly alter the quantum behavior of the system. We realize the extended Bose-Hubbard model for an ultracold gas of strongly magnetic erbium atoms in a three-dimensional optical lattice. Controlling the orientation of the atomic dipoles, we reveal the anisotropic character of the onsite interaction and hopping dynamics and their influence on the superfluid-to-Mott insulator quantum phase transition. Moreover, we observe nearest-neighbor interactions, a genuine consequence of the long-range nature of dipolar interactions. Our results lay the groundwork for future studies of exotic many-body quantum phases.

  10. Generalized Kronig-Penney model for ultracold atomic quantum systems

    NASA Astrophysics Data System (ADS)

    Negretti, A.; Gerritsma, R.; Idziaszek, Z.; Schmidt-Kaler, F.; Calarco, T.

    2014-10-01

    We study the properties of a quantum particle interacting with a one-dimensional structure of equidistant scattering centers. We derive an analytical expression for the dispersion relation and for the Bloch functions in the presence of both even and odd scattering waves within the pseudopotential approximation. This generalizes the well-known solid-state physics textbook result known as the Kronig-Penney model. Our generalized model can be used to describe systems such as degenerate Fermi gases interacting with ions or with another neutral atomic species confined in an optical lattice, thus enabling the investigation of polaron or Kondo physics within a simple formalism. We focus our attention on the specific atom-ion system and compare our findings with quantum defect theory. Excellent agreement is obtained within the regime of validity of the pseudopotential approximation. This enables us to derive a Bose-Hubbard Hamiltonian for a degenerate quantum Bose gas in a linear chain of ions.

  11. Extended Bose-Hubbard models with ultracold magnetic atoms.

    PubMed

    Baier, S; Mark, M J; Petter, D; Aikawa, K; Chomaz, L; Cai, Z; Baranov, M; Zoller, P; Ferlaino, F

    2016-04-01

    The Hubbard model underlies our understanding of strongly correlated materials. Whereas its standard form only comprises interactions between particles at the same lattice site, extending it to encompass long-range interactions is predicted to profoundly alter the quantum behavior of the system. We realize the extended Bose-Hubbard model for an ultracold gas of strongly magnetic erbium atoms in a three-dimensional optical lattice. Controlling the orientation of the atomic dipoles, we reveal the anisotropic character of the onsite interaction and hopping dynamics and their influence on the superfluid-to-Mott insulator quantum phase transition. Moreover, we observe nearest-neighbor interactions, a genuine consequence of the long-range nature of dipolar interactions. Our results lay the groundwork for future studies of exotic many-body quantum phases. PMID:27124454

  12. Estimation of Graded Response Model Parameters Using MULTILOG.

    ERIC Educational Resources Information Center

    Baker, Frank B.

    1997-01-01

    Describes an idiosyncracy of the MULTILOG (D. Thissen, 1991) parameter estimation process discovered during a simulation study involving the graded response model. A misordering reflected in boundary function location parameter estimates resulted in a large negative contribution to the true score followed by a large positive contribution. These…

  13. Parameter variability estimation using stochastic response surface model updating

    NASA Astrophysics Data System (ADS)

    Fang, Sheng-En; Zhang, Qiu-Hu; Ren, Wei-Xin

    2014-12-01

    From a practical point of view, uncertainties existing in structural parameters and measurements must be handled in order to provide reliable structural condition evaluations. At this moment, deterministic model updating loses its practicability and a stochastic updating procedure should be employed seeking for statistical properties of parameters and responses. Presently this topic has not been well investigated on account of its greater complexity in theoretical configuration and difficulty in inverse problem solutions after involving uncertainty analyses. Due to it, this paper attempts to develop a stochastic model updating method for parameter variability estimation. Uncertain parameters and responses are correlated through stochastic response surface models, which are actually explicit polynomial chaos expansions based on Hermite polynomials. Then by establishing a stochastic inverse problem, parameter means and standard deviations are updated in a separate and successive way. For the purposes of problem simplification and optimization efficiency, in each updating iteration stochastic response surface models are reconstructed to avoid the construction and analysis of sensitivity matrices. Meanwhile, in the interest of investigating the effects of parameter variability on responses, a parameter sensitivity analysis method has been developed based on the derivation of polynomial chaos expansions. Lastly the feasibility and reliability of the proposed methods have been validated using a numerical beam and then a set of nominally identical metal plates. After comparing with a perturbation method, it is found that the proposed method can estimate parameter variability with satisfactory accuracy and the complexity of the inverse problem can be highly reduced resulting in cost-efficient optimization.

  14. Complexity, parameter sensitivity and parameter transferability in the modelling of floodplain inundation

    NASA Astrophysics Data System (ADS)

    Bates, P. D.; Neal, J. C.; Fewtrell, T. J.

    2012-12-01

    In this we paper we consider two related questions. First, we address the issue of how much physical complexity is necessary in a model in order to simulate floodplain inundation to within validation data error. This is achieved through development of a single code/multiple physics hydraulic model (LISFLOOD-FP) where different degrees of complexity can be switched on or off. Different configurations of this code are applied to four benchmark test cases, and compared to the results of a number of industry standard models. Second we address the issue of how parameter sensitivity and transferability change with increasing complexity using numerical experiments with models of different physical and geometric intricacy. Hydraulic models are a good example system with which to address such generic modelling questions as: (1) they have a strong physical basis; (2) there is only one set of equations to solve; (3) they require only topography and boundary conditions as input data; and (4) they typically require only a single free parameter, namely boundary friction. In terms of complexity required we show that for the problem of sub-critical floodplain inundation a number of codes of different dimensionality and resolution can be found to fit uncertain model validation data equally well, and that in this situation Occam's razor emerges as a useful logic to guide model selection. We find also find that model skill usually improves more rapidly with increases in model spatial resolution than increases in physical complexity, and that standard approaches to testing hydraulic models against laboratory data or analytical solutions may fail to identify this important fact. Lastly, we find that in benchmark testing studies significant differences can exist between codes with identical numerical solution techniques as a result of auxiliary choices regarding the specifics of model implementation that are frequently unreported by code developers. As a consequence, making sound

  15. Charged Neutrinos and Atoms in the Standard Model

    NASA Astrophysics Data System (ADS)

    Takasugi, E.; Tanaka, M.

    1992-03-01

    The possibility of the charge quantization in the standard model is examined in the absence of the ``generation as copies'' rule. It is shown that neutrinos and atoms can have mini-charges, while neutron is neutral. If a triplet Higgs boson is introduced, neutrinos have masses. Two neutrinos form a Konopinski-Mahmoud Dirac particle and the other becomes a Majorana particle due to the hidden local anomaly free U(1) symmetry.

  16. AtomDB and PyAtomDB: Atomic Data and Modelling Tools for High Energy and Non-Maxwellian Plasmas

    NASA Astrophysics Data System (ADS)

    Foster, Adam; Smith, Randall K.; Brickhouse, Nancy S.; Cui, Xiaohong

    2016-04-01

    The release of AtomDB 3 included a large wealth of inner shell ionization and excitation data allowing accurate modeling of non-equilibrium plasmas. We describe the newly calculated data and compare it to published literature data. We apply the new models to existing supernova remnant data such as W49B and N132D. We further outline progress towards AtomDB 3.1, including a new energy-dependent charge exchange cross sections.We present newly developed models for the spectra of electron-electron bremsstrahlung and those due to non-Maxwellian electron distributions.Finally, we present our new atomic database access tools, released as PyAtomDB, allowing powerful use of the underlying fundamental atomic data as well as the spectral emissivities.

  17. Retrospective forecast of ETAS model with daily parameters estimate

    NASA Astrophysics Data System (ADS)

    Falcone, Giuseppe; Murru, Maura; Console, Rodolfo; Marzocchi, Warner; Zhuang, Jiancang

    2016-04-01

    We present a retrospective ETAS (Epidemic Type of Aftershock Sequence) model based on the daily updating of free parameters during the background, the learning and the test phase of a seismic sequence. The idea was born after the 2011 Tohoku-Oki earthquake. The CSEP (Collaboratory for the Study of Earthquake Predictability) Center in Japan provided an appropriate testing benchmark for the five 1-day submitted models. Of all the models, only one was able to successfully predict the number of events that really happened. This result was verified using both the real time and the revised catalogs. The main cause of the failure was in the underestimation of the forecasted events, due to model parameters maintained fixed during the test. Moreover, the absence in the learning catalog of an event similar to the magnitude of the mainshock (M9.0), which drastically changed the seismicity in the area, made the learning parameters not suitable to describe the real seismicity. As an example of this methodological development we show the evolution of the model parameters during the last two strong seismic sequences in Italy: the 2009 L'Aquila and the 2012 Reggio Emilia episodes. The achievement of the model with daily updated parameters is compared with that of same model where the parameters remain fixed during the test time.

  18. Parameter Estimates in Differential Equation Models for Population Growth

    ERIC Educational Resources Information Center

    Winkel, Brian J.

    2011-01-01

    We estimate the parameters present in several differential equation models of population growth, specifically logistic growth models and two-species competition models. We discuss student-evolved strategies and offer "Mathematica" code for a gradient search approach. We use historical (1930s) data from microbial studies of the Russian biologist,…

  19. Modeling of Turbulence Effects on Liquid Jet Atomization and Breakup

    NASA Technical Reports Server (NTRS)

    Trinh, Huu P.; Chen, C. P.

    2005-01-01

    Recent experimental investigations and physical modeling studies have indicated that turbulence behaviors within a liquid jet have considerable effects on the atomization process. This study aims to model the turbulence effect in the atomization process of a cylindrical liquid jet. Two widely used models, the Kelvin-Helmholtz (KH) instability of Reitz (blob model) and the Taylor-Analogy-Breakup (TAB) secondary droplet breakup by O Rourke et al, are further extended to include turbulence effects. In the primary breakup model, the level of the turbulence effect on the liquid breakup depends on the characteristic scales and the initial flow conditions. For the secondary breakup, an additional turbulence force acted on parent drops is modeled and integrated into the TAB governing equation. The drop size formed from this breakup regime is estimated based on the energy balance before and after the breakup occurrence. This paper describes theoretical development of the current models, called "T-blob" and "T-TAB", for primary and secondary breakup respectivety. Several assessment studies are also presented in this paper.

  20. A Comprehensive X-Ray Absorption Model for Atomic Oxygen

    NASA Technical Reports Server (NTRS)

    Gorczyca, T. W.; Bautista, M. A.; Hasoglu, M. F.; Garcia, J.; Gatuzz, E.; Kaastra, J. S.; Kallman, T. R.; Manson, S. T.; Mendoza, C.; Raassen, A. J. J.; de Vries, C. P.; Zatsarinny, O.

    2013-01-01

    An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

  1. Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.

    PubMed

    Weber, Valéry; Daul, Claude; Challacombe, Matt

    2006-06-01

    Recently, linear scaling construction of the periodic exact Hartree-Fock exchange matrix within the Gamma-point approximation has been introduced [J. Chem. Phys. 122, 124105 (2005)]. In this article, a formalism for evaluation of analytical Hartree-Fock exchange energy gradients with respect to atomic positions and cell parameters at the Gamma-point approximation is presented. While the evaluation of exchange gradients with respect to atomic positions is similar to those in the gas phase limit, the gradients with respect to cell parameters involve the accumulation of atomic gradients multiplied by appropriate factors and a modified electron repulsion integral (ERI). This latter integral arises from use of the minimum image convention in the definition of the Gamma-point Hartree-Fock approximation. We demonstrate how this new ERI can be computed with the help of a modified vertical recurrence relation in the frame of the Obara-Saika and Head-Gordon-Pople algorithm. As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm [K. Nemeth and M. Challacombe, J. Chem. Phys. 121, 2877 (2004)] to optimize periodic systems at the Hartree-Fock level of theory. PMID:16774396

  2. Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Γ-point approximation

    NASA Astrophysics Data System (ADS)

    Weber, Valéry; Daul, Claude; Challacombe, Matt

    2006-06-01

    Recently, linear scaling construction of the periodic exact Hartree-Fock exchange matrix within the Γ-point approximation has been introduced [J. Chem. Phys. 122, 124105 (2005)]. In this article, a formalism for evaluation of analytical Hartree-Fock exchange energy gradients with respect to atomic positions and cell parameters at the Γ-point approximation is presented. While the evaluation of exchange gradients with respect to atomic positions is similar to those in the gas phase limit, the gradients with respect to cell parameters involve the accumulation of atomic gradients multiplied by appropriate factors and a modified electron repulsion integral (ERI). This latter integral arises from use of the minimum image convention in the definition of the Γ-point Hartree-Fock approximation. We demonstrate how this new ERI can be computed with the help of a modified vertical recurrence relation in the frame of the Obara-Saika and Head-Gordon-Pople algorithm. As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm [K. Németh and M. Challacombe, J. Chem. Phys. 121, 2877 (2004)] to optimize periodic systems at the Hartree-Fock level of theory.

  3. Uncertainty in dual permeability model parameters for structured soils

    PubMed Central

    Arora, B.; Mohanty, B. P.; McGuire, J. T.

    2013-01-01

    Successful application of dual permeability models (DPM) to predict contaminant transport is contingent upon measured or inversely estimated soil hydraulic and solute transport parameters. The difficulty in unique identification of parameters for the additional macropore- and matrix-macropore interface regions, and knowledge about requisite experimental data for DPM has not been resolved to date. Therefore, this study quantifies uncertainty in dual permeability model parameters of experimental soil columns with different macropore distributions (single macropore, and low- and high-density multiple macropores). Uncertainty evaluation is conducted using adaptive Markov chain Monte Carlo (AMCMC) and conventional Metropolis-Hastings (MH) algorithms while assuming 10 out of 17 parameters to be uncertain or random. Results indicate that AMCMC resolves parameter correlations and exhibits fast convergence for all DPM parameters while MH displays large posterior correlations for various parameters. This study demonstrates that the choice of parameter sampling algorithms is paramount in obtaining unique DPM parameters when information on covariance structure is lacking, or else additional information on parameter correlations must be supplied to resolve the problem of equifinality of DPM parameters. This study also highlights the placement and significance of matrix-macropore interface in flow experiments of soil columns with different macropore densities. Histograms for certain soil hydraulic parameters display tri-modal characteristics implying that macropores are drained first followed by the interface region and then by pores of the matrix domain in drainage experiments. Results indicate that hydraulic properties and behavior of the matrix-macropore interface is not only a function of saturated hydraulic conductivity of the macroporematrix interface (Ksa) and macropore tortuosity (lf) but also of other parameters of the matrix and macropore domains. PMID:24478531

  4. Optimal parameter and uncertainty estimation of a land surface model: Sensitivity to parameter ranges and model complexities

    NASA Astrophysics Data System (ADS)

    Xia, Youlong; Yang, Zong-Liang; Stoffa, Paul L.; Sen, Mrinal K.

    2005-01-01

    Most previous land-surface model calibration studies have defined global ranges for their parameters to search for optimal parameter sets. Little work has been conducted to study the impacts of realistic versus global ranges as well as model complexities on the calibration and uncertainty estimates. The primary purpose of this paper is to investigate these impacts by employing Bayesian Stochastic Inversion (BSI) to the Chameleon Surface Model (CHASM). The CHASM was designed to explore the general aspects of land-surface energy balance representation within a common modeling framework that can be run from a simple energy balance formulation to a complex mosaic type structure. The BSI is an uncertainty estimation technique based on Bayes theorem, importance sampling, and very fast simulated annealing. The model forcing data and surface flux data were collected at seven sites representing a wide range of climate and vegetation conditions. For each site, four experiments were performed with simple and complex CHASM formulations as well as realistic and global parameter ranges. Twenty eight experiments were conducted and 50 000 parameter sets were used for each run. The results show that the use of global and realistic ranges gives similar simulations for both modes for most sites, but the global ranges tend to produce some unreasonable optimal parameter values. Comparison of simple and complex modes shows that the simple mode has more parameters with unreasonable optimal values. Use of parameter ranges and model complexities have significant impacts on frequency distribution of parameters, marginal posterior probability density functions, and estimates of uncertainty of simulated sensible and latent heat fluxes. Comparison between model complexity and parameter ranges shows that the former has more significant impacts on parameter and uncertainty estimations.

  5. Determination of stellar parameters using binary system models

    NASA Astrophysics Data System (ADS)

    Blay, Georgina; Lovekin, Catherine

    2015-12-01

    Stellar parameters can be constrained more tightly with binary systems than can typically be done with single stars. We used a freely available binary fitting code to determine the best fitting parameters of a collection of potential eclipsing binary systems observed with the Kepler satellite. These model fits constrain the mass ratio, radii ratio, surface brightness ratio, and the orbital inclination of both stars in the binary system. The frequencies of these pulsations can then be determined and used to constrain asteroseismic models.

  6. Agricultural and Environmental Input Parameters for the Biosphere Model

    SciTech Connect

    K. Rasmuson; K. Rautenstrauch

    2004-09-14

    This analysis is one of 10 technical reports that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN) (i.e., the biosphere model). It documents development of agricultural and environmental input parameters for the biosphere model, and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the total system performance assessment (TSPA) for the repository at Yucca Mountain. The ERMYN provides the TSPA with the capability to perform dose assessments. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships between the major activities and their products (the analysis and model reports) that were planned in ''Technical Work Plan for Biosphere Modeling and Expert Support'' (BSC 2004 [DIRS 169573]). The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes the ERMYN and its input parameters.

  7. Combined Estimation of Hydrogeologic Conceptual Model and Parameter Uncertainty

    SciTech Connect

    Meyer, Philip D.; Ye, Ming; Neuman, Shlomo P.; Cantrell, Kirk J.

    2004-03-01

    The objective of the research described in this report is the development and application of a methodology for comprehensively assessing the hydrogeologic uncertainties involved in dose assessment, including uncertainties associated with conceptual models, parameters, and scenarios. This report describes and applies a statistical method to quantitatively estimate the combined uncertainty in model predictions arising from conceptual model and parameter uncertainties. The method relies on model averaging to combine the predictions of a set of alternative models. Implementation is driven by the available data. When there is minimal site-specific data the method can be carried out with prior parameter estimates based on generic data and subjective prior model probabilities. For sites with observations of system behavior (and optionally data characterizing model parameters), the method uses model calibration to update the prior parameter estimates and model probabilities based on the correspondence between model predictions and site observations. The set of model alternatives can contain both simplified and complex models, with the requirement that all models be based on the same set of data. The method was applied to the geostatistical modeling of air permeability at a fractured rock site. Seven alternative variogram models of log air permeability were considered to represent data from single-hole pneumatic injection tests in six boreholes at the site. Unbiased maximum likelihood estimates of variogram and drift parameters were obtained for each model. Standard information criteria provided an ambiguous ranking of the models, which would not justify selecting one of them and discarding all others as is commonly done in practice. Instead, some of the models were eliminated based on their negligibly small updated probabilities and the rest were used to project the measured log permeabilities by kriging onto a rock volume containing the six boreholes. These four

  8. Accuracy of Aerodynamic Model Parameters Estimated from Flight Test Data

    NASA Technical Reports Server (NTRS)

    Morelli, Eugene A.; Klein, Vladislav

    1997-01-01

    An important put of building mathematical models based on measured date is calculating the accuracy associated with statistical estimates of the model parameters. Indeed, without some idea of this accuracy, the parameter estimates themselves have limited value. An expression is developed for computing quantitatively correct parameter accuracy measures for maximum likelihood parameter estimates when the output residuals are colored. This result is important because experience in analyzing flight test data reveals that the output residuals from maximum likelihood estimation are almost always colored. The calculations involved can be appended to conventional maximum likelihood estimation algorithms. Monte Carlo simulation runs were used to show that parameter accuracy measures from the new technique accurately reflect the quality of the parameter estimates from maximum likelihood estimation without the need for correction factors or frequency domain analysis of the output residuals. The technique was applied to flight test data from repeated maneuvers flown on the F-18 High Alpha Research Vehicle. As in the simulated cases, parameter accuracy measures from the new technique were in agreement with the scatter in the parameter estimates from repeated maneuvers, whereas conventional parameter accuracy measures were optimistic.

  9. The Chocolate Shop and Atomic Orbitals: A New Atomic Model Created by High School Students to Teach Elementary Students

    ERIC Educational Resources Information Center

    Liguori, Lucia

    2014-01-01

    Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…

  10. Atomic collision processes for modelling cool star spectra

    NASA Astrophysics Data System (ADS)

    Barklem, Paul

    2015-05-01

    The abundances of chemical elements in cool stars are very important in many problems in modern astrophysics. They provide unique insight into the chemical and dynamical evolution of the Galaxy, stellar processes such as mixing and gravitational settling, the Sun and its place in the Galaxy, and planet formation, to name a just few examples. Modern telescopes and spectrographs measure stellar spectral lines with precision of order 1 per cent, and planned surveys will provide such spectra for millions of stars. However, systematic errors in the interpretation of observed spectral lines leads to abundances with uncertainties greater than 20 per cent. Greater precision in the interpreted abundances should reasonably be expected to lead to significant discoveries, and improvements in atomic data used in stellar atmosphere models play a key role in achieving such advances in precision. In particular, departures from the classical assumption of local thermodynamic equilibrium (LTE) represent a significant uncertainty in the modelling of stellar spectra and thus derived chemical abundances. Non-LTE modelling requires large amounts of radiative and collisional data for the atomic species of interest. I will focus on inelastic collision processes due to electron and hydrogen atom impacts, the important perturbers in cool stars, and the progress that has been made. I will discuss the impact on non-LTE modelling, and what the modelling tells us about the types of collision processes that are important and the accuracy required. More specifically, processes of fundamentally quantum mechanical nature such as spin-changing collisions and charge transfer have been found to be very important in the non-LTE modelling of spectral lines of lithium, oxygen, sodium and magnesium.

  11. Heteronuclear three-body parameter pinned down by multichannel spinor model

    NASA Astrophysics Data System (ADS)

    Wang, Yujun; Julienne, Paul S.; Greene, Chris H.

    2015-05-01

    Although a quantitative study of ultracold three-body collisions has been recently performed for homonuclear atomic systems, a similar theoretical study for heteronuclear ones has not been available. In this work we show progress in predicting Efimov-like three-body resonances using multichannel spinor models. In particular, we show that our calculations correctly predict the experimental observed isotope dependence of the atom-diatomic resonances in 87Rb-87Rb-40K and 87Rb-87Rb-41K systems without fitting parameters. Our study demonstrates that with our simple spinor models, quantitative characterization of ultracold chemical processes for heteronuclear systems is in principle feasible. Application of our model to other heteronuclear alkali-metal systems is also discussed. The authors acknowledge the support of an AFOSR-MURI FA9550-09-1-0617, Y.W. also acknowledges the support of Department of Physics, Kansas State University.

  12. Parameter Estimation and Model Selection in Computational Biology

    PubMed Central

    Lillacci, Gabriele; Khammash, Mustafa

    2010-01-01

    A central challenge in computational modeling of biological systems is the determination of the model parameters. Typically, only a fraction of the parameters (such as kinetic rate constants) are experimentally measured, while the rest are often fitted. The fitting process is usually based on experimental time course measurements of observables, which are used to assign parameter values that minimize some measure of the error between these measurements and the corresponding model prediction. The measurements, which can come from immunoblotting assays, fluorescent markers, etc., tend to be very noisy and taken at a limited number of time points. In this work we present a new approach to the problem of parameter selection of biological models. We show how one can use a dynamic recursive estimator, known as extended Kalman filter, to arrive at estimates of the model parameters. The proposed method follows. First, we use a variation of the Kalman filter that is particularly well suited to biological applications to obtain a first guess for the unknown parameters. Secondly, we employ an a posteriori identifiability test to check the reliability of the estimates. Finally, we solve an optimization problem to refine the first guess in case it should not be accurate enough. The final estimates are guaranteed to be statistically consistent with the measurements. Furthermore, we show how the same tools can be used to discriminate among alternate models of the same biological process. We demonstrate these ideas by applying our methods to two examples, namely a model of the heat shock response in E. coli, and a model of a synthetic gene regulation system. The methods presented are quite general and may be applied to a wide class of biological systems where noisy measurements are used for parameter estimation or model selection. PMID:20221262

  13. From deep TLS validation to ensembles of atomic models built from elemental motions

    SciTech Connect

    Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; Fraser, James S.; Adams, Paul D.

    2015-07-28

    Procedures are described for extracting the vibration and libration parameters corresponding to a given set of TLS matrices and their simultaneous validation. Knowledge of these parameters allows the generation of structural ensembles corresponding to these matrices. The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project.

  14. SPOTting Model Parameters Using a Ready-Made Python Package

    PubMed Central

    Houska, Tobias; Kraft, Philipp; Chamorro-Chavez, Alejandro; Breuer, Lutz

    2015-01-01

    The choice for specific parameter estimation methods is often more dependent on its availability than its performance. We developed SPOTPY (Statistical Parameter Optimization Tool), an open source python package containing a comprehensive set of methods typically used to calibrate, analyze and optimize parameters for a wide range of ecological models. SPOTPY currently contains eight widely used algorithms, 11 objective functions, and can sample from eight parameter distributions. SPOTPY has a model-independent structure and can be run in parallel from the workstation to large computation clusters using the Message Passing Interface (MPI). We tested SPOTPY in five different case studies to parameterize the Rosenbrock, Griewank and Ackley functions, a one-dimensional physically based soil moisture routine, where we searched for parameters of the van Genuchten-Mualem function and a calibration of a biogeochemistry model with different objective functions. The case studies reveal that the implemented SPOTPY methods can be used for any model with just a minimal amount of code for maximal power of parameter optimization. They further show the benefit of having one package at hand that includes number of well performing parameter search methods, since not every case study can be solved sufficiently with every algorithm or every objective function. PMID:26680783

  15. SPOTting Model Parameters Using a Ready-Made Python Package.

    PubMed

    Houska, Tobias; Kraft, Philipp; Chamorro-Chavez, Alejandro; Breuer, Lutz

    2015-01-01

    The choice for specific parameter estimation methods is often more dependent on its availability than its performance. We developed SPOTPY (Statistical Parameter Optimization Tool), an open source python package containing a comprehensive set of methods typically used to calibrate, analyze and optimize parameters for a wide range of ecological models. SPOTPY currently contains eight widely used algorithms, 11 objective functions, and can sample from eight parameter distributions. SPOTPY has a model-independent structure and can be run in parallel from the workstation to large computation clusters using the Message Passing Interface (MPI). We tested SPOTPY in five different case studies to parameterize the Rosenbrock, Griewank and Ackley functions, a one-dimensional physically based soil moisture routine, where we searched for parameters of the van Genuchten-Mualem function and a calibration of a biogeochemistry model with different objective functions. The case studies reveal that the implemented SPOTPY methods can be used for any model with just a minimal amount of code for maximal power of parameter optimization. They further show the benefit of having one package at hand that includes number of well performing parameter search methods, since not every case study can be solved sufficiently with every algorithm or every objective function. PMID:26680783

  16. Optimization of FM spectroscopy parameters for a frequency locking loop in small scale CPT based atomic clocks.

    PubMed

    Ben-Aroya, I; Kahanov, M; Eisenstein, G

    2007-11-12

    We describe the optimization of a Frequency Locked Loop (FLL) in an atomic clock which is based on Coherent Population Trapping (CPT) in (87)Rb vapor using the D(2) transition. The FLL uses frequency modulation (FM) spectroscopy and we study the effect of FM parameters (modulation frequency and index) on the sensitivity and the signal to noise ratio of the feedback signal in the FLL. The clock which employs a small spherical glass cell containing (87)Rb atoms and a buffer gas, exhibits a short term stability of 3x10(-11)/ radicaltau. The long term relative frequency stability of the 10 MHz output is better than 10(-10) with a drift of 10(-11) per day. PMID:19550789

  17. Collisional excitation of the highly excited hydrogen atoms in the dipole form of the semiclassical impact parameter and Born approximations

    NASA Technical Reports Server (NTRS)

    Omidvar, K.

    1971-01-01

    Expressions for the excitation cross section of the highly excited states of the hydrogenlike atoms by fast charged particles have been derived in the dipole approximation of the semiclassical impact parameter and the Born approximations, making use of a formula for the asymptotic expansion of the oscillator strength of the hydrogenlike atoms given by Menzel. When only the leading term in the asymptotic expansion is retained, the expression for the cross section becomes identical to the expression obtained by the method of the classical collision and correspondence principle given by Percival and Richards. Comparisons are made between the Bethe coefficients obtained here and the Bethe coefficients of the Born approximation for transitions where the Born calculation is available. Satisfactory agreement is obtained only for n yields n + 1 transitions, with n the principal quantum number of the excited state.

  18. An Effective Parameter Screening Strategy for High Dimensional Watershed Models

    NASA Astrophysics Data System (ADS)

    Khare, Y. P.; Martinez, C. J.; Munoz-Carpena, R.

    2014-12-01

    Watershed simulation models can assess the impacts of natural and anthropogenic disturbances on natural systems. These models have become important tools for tackling a range of water resources problems through their implementation in the formulation and evaluation of Best Management Practices, Total Maximum Daily Loads, and Basin Management Action Plans. For accurate applications of watershed models they need to be thoroughly evaluated through global uncertainty and sensitivity analyses (UA/SA). However, due to the high dimensionality of these models such evaluation becomes extremely time- and resource-consuming. Parameter screening, the qualitative separation of important parameters, has been suggested as an essential step before applying rigorous evaluation techniques such as the Sobol' and Fourier Amplitude Sensitivity Test (FAST) methods in the UA/SA framework. The method of elementary effects (EE) (Morris, 1991) is one of the most widely used screening methodologies. Some of the common parameter sampling strategies for EE, e.g. Optimized Trajectories [OT] (Campolongo et al., 2007) and Modified Optimized Trajectories [MOT] (Ruano et al., 2012), suffer from inconsistencies in the generated parameter distributions, infeasible sample generation time, etc. In this work, we have formulated a new parameter sampling strategy - Sampling for Uniformity (SU) - for parameter screening which is based on the principles of the uniformity of the generated parameter distributions and the spread of the parameter sample. A rigorous multi-criteria evaluation (time, distribution, spread and screening efficiency) of OT, MOT, and SU indicated that SU is superior to other sampling strategies. Comparison of the EE-based parameter importance rankings with those of Sobol' helped to quantify the qualitativeness of the EE parameter screening approach, reinforcing the fact that one should use EE only to reduce the resource burden required by FAST/Sobol' analyses but not to replace it.

  19. Neutral atomic absorption lines and far-UV extinction: Possible implications for depletions and grain parameters

    NASA Astrophysics Data System (ADS)

    Welty, Daniel E.

    1990-07-01

    Researchers examine nine lines of sight within the Galaxy and one in the Large Magellanic Cloud (LMC) for which data on both neutral atomic absorption lines (Snow 1984; White 1986; Welty, Hobbs, and York 1989) and far UV extinction (Bless and Savage 1972; Jenkins, Savage, and Spitzer 1986) are available, in order to test the assumption that variations in gamma/alpha will cancel in taking ratios of the ionization balance equation, and to try to determine to what extent that assumption has affected the aforementioned studies of depletions and grain properties.

  20. Neutral atomic absorption lines and far-UV extinction: Possible implications for depletions and grain parameters

    NASA Technical Reports Server (NTRS)

    Welty, Daniel E.

    1990-01-01

    Researchers examine nine lines of sight within the Galaxy and one in the Large Magellanic Cloud (LMC) for which data on both neutral atomic absorption lines (Snow 1984; White 1986; Welty, Hobbs, and York 1989) and far UV extinction (Bless and Savage 1972; Jenkins, Savage, and Spitzer 1986) are available, in order to test the assumption that variations in gamma/alpha will cancel in taking ratios of the ionization balance equation, and to try to determine to what extent that assumption has affected the aforementioned studies of depletions and grain properties.

  1. Identification of patient specific parameters for a minimal cardiac model.

    PubMed

    Hann, C E; Chase, J G; Shaw, G M; Smith, B W

    2004-01-01

    A minimal cardiac model has been developed which accurately captures the essential dynamics of the cardiovascular system (CVS). This paper develops an integral based parameter identification method for fast and accurate identification of patient specific parameters for this minimal model. The integral method is implemented using a single chamber model to prove the concept, and turns a previously nonlinear and nonconvex optimization problem into a linear and convex problem. The method can be readily extended to the full minimal cardiac model and enables rapid identification of model parameters to match a particular patient condition in clinical real time (3-5 minutes). This information can then be used to assist medical staff in understanding, diagnosis and treatment selection. PMID:17271801

  2. Parameter Identification in a Tuberculosis Model for Cameroon

    PubMed Central

    Moualeu-Ngangue, Dany Pascal; Röblitz, Susanna; Ehrig, Rainald; Deuflhard, Peter

    2015-01-01

    A deterministic model of tuberculosis in Cameroon is designed and analyzed with respect to its transmission dynamics. The model includes lack of access to treatment and weak diagnosis capacity as well as both frequency- and density-dependent transmissions. It is shown that the model is mathematically well-posed and epidemiologically reasonable. Solutions are non-negative and bounded whenever the initial values are non-negative. A sensitivity analysis of model parameters is performed and the most sensitive ones are identified by means of a state-of-the-art Gauss-Newton method. In particular, parameters representing the proportion of individuals having access to medical facilities are seen to have a large impact on the dynamics of the disease. The model predicts that a gradual increase of these parameters could significantly reduce the disease burden on the population within the next 15 years. PMID:25874885

  3. Application of physical parameter identification to finite element models

    NASA Technical Reports Server (NTRS)

    Bronowicki, Allen J.; Lukich, Michael S.; Kuritz, Steven P.

    1986-01-01

    A time domain technique for matching response predictions of a structural dynamic model to test measurements is developed. Significance is attached to prior estimates of physical model parameters and to experimental data. The Bayesian estimation procedure allows confidence levels in predicted physical and modal parameters to be obtained. Structural optimization procedures are employed to minimize an error functional with physical model parameters describing the finite element model as design variables. The number of complete FEM analyses are reduced using approximation concepts, including the recently developed convoluted Taylor series approach. The error function is represented in closed form by converting free decay test data to a time series model using Prony' method. The technique is demonstrated on simulated response of a simple truss structure.

  4. Parameter identification in a tuberculosis model for Cameroon.

    PubMed

    Moualeu-Ngangue, Dany Pascal; Röblitz, Susanna; Ehrig, Rainald; Deuflhard, Peter

    2015-01-01

    A deterministic model of tuberculosis in Cameroon is designed and analyzed with respect to its transmission dynamics. The model includes lack of access to treatment and weak diagnosis capacity as well as both frequency- and density-dependent transmissions. It is shown that the model is mathematically well-posed and epidemiologically reasonable. Solutions are non-negative and bounded whenever the initial values are non-negative. A sensitivity analysis of model parameters is performed and the most sensitive ones are identified by means of a state-of-the-art Gauss-Newton method. In particular, parameters representing the proportion of individuals having access to medical facilities are seen to have a large impact on the dynamics of the disease. The model predicts that a gradual increase of these parameters could significantly reduce the disease burden on the population within the next 15 years. PMID:25874885

  5. Intrinsic chirp of attosecond pulses: Single-atom model versus experiment

    SciTech Connect

    Kazamias, S.; Balcou, Ph.

    2004-06-01

    We demonstrate and evaluate the importance of an intrinsic chirp inherent to attosecond pulse creation accompanying high-order harmonic generation in recently published experimental data by Dinu et al. [Phys. Rev. Lett. 91, 063901 (2003)]. We present an analytical model, from which the atomic origin of the harmonic chirp is clearly understood. Moreover, the behavior of the chirp as a function of experimental parameters such as laser intensity is inferred. The comparison between our model and the experimental data provides us with useful information about the conditions in which the high-order harmonics is generated.

  6. Minor hysteresis loops model based on exponential parameters scaling of the modified Jiles-Atherton model

    NASA Astrophysics Data System (ADS)

    Hamimid, M.; Mimoune, S. M.; Feliachi, M.

    2012-07-01

    In this present work, the minor hysteresis loops model based on parameters scaling of the modified Jiles-Atherton model is evaluated by using judicious expressions. These expressions give the minor hysteresis loops parameters as a function of the major hysteresis loop ones. They have exponential form and are obtained by parameters identification using the stochastic optimization method “simulated annealing”. The main parameters influencing the data fitting are three parameters, the pinning parameter k, the mean filed parameter α and the parameter which characterizes the shape of anhysteretic magnetization curve a. To validate this model, calculated minor hysteresis loops are compared with measured ones and good agreements are obtained.

  7. Parameter Sensitivity Evaluation of the CLM-Crop model

    NASA Astrophysics Data System (ADS)

    Drewniak, B. A.; Zeng, X.; Mametjanov, A.; Anitescu, M.; Norris, B.; Kotamarthi, V. R.

    2011-12-01

    In order to improve carbon cycling within Earth System Models, crop representation for corn, spring wheat, and soybean species has been incorporated into the latest version of the Community Land Model (CLM), the land surface model in the Community Earth System Model. As a means to evaluate and improve the CLM-Crop model, we will determine the sensitivity of various crop parameters on carbon fluxes (such as GPP and NEE), yields, and soil organic matter. The sensitivity analysis will perform small perturbations over a range of values for each parameter on individual grid sites, for comparison with AmeriFlux data, as well as globally so crop model parameters can be improved. Over 20 parameters have been identified for evaluation in this study including carbon-nitrogen ratios for leaves, stems, roots, and organs; fertilizer applications; growing degree days for each growth stage; and more. Results from this study will be presented to give a better understanding of the sensitivity of the various parameters used to represent crops, which will help improve the overall model performance and aid with determining future influences climate change will have on cropland ecosystems.

  8. Observation model and parameter partials for the JPL VLBI parameter estimation software MODEST, 19 94

    NASA Technical Reports Server (NTRS)

    Sovers, O. J.; Jacobs, C. S.

    1994-01-01

    This report is a revision of the document Observation Model and Parameter Partials for the JPL VLBI Parameter Estimation Software 'MODEST'---1991, dated August 1, 1991. It supersedes that document and its four previous versions (1983, 1985, 1986, and 1987). A number of aspects of the very long baseline interferometry (VLBI) model were improved from 1991 to 1994. Treatment of tidal effects is extended to model the effects of ocean tides on universal time and polar motion (UTPM), including a default model for nearly diurnal and semidiurnal ocean tidal UTPM variations, and partial derivatives for all (solid and ocean) tidal UTPM amplitudes. The time-honored 'K(sub 1) correction' for solid earth tides has been extended to include analogous frequency-dependent response of five tidal components. Partials of ocean loading amplitudes are now supplied. The Zhu-Mathews-Oceans-Anisotropy (ZMOA) 1990-2 and Kinoshita-Souchay models of nutation are now two of the modeling choices to replace the increasingly inadequate 1980 International Astronomical Union (IAU) nutation series. A rudimentary model of antenna thermal expansion is provided. Two more troposphere mapping functions have been added to the repertoire. Finally, corrections among VLBI observations via the model of Treuhaft and lanyi improve modeling of the dynamic troposphere. A number of minor misprints in Rev. 4 have been corrected.

  9. A distributed parameter wire model for transient electrical discharges

    NASA Astrophysics Data System (ADS)

    Maier, William B., II; Kadish, A.; Sutherland, C. D.; Robiscoe, R. T.

    1990-06-01

    This paper presents a three-dimensional model developed for freely propagating electrical discharges, such as lightning and punch-through arcs. In this model, charge transport is described by a nonlinear differential equation containing two phenomenological parameters characteristic of the medium and the arc; the electromagnetic field is described by Maxwell's equations. Using this model, a cylindrically symmetric small-diameter discharge is analyzed. It is shown that the model predicts discharge properties consistent with experimentally known phenomena.

  10. Parameter Estimation for Groundwater Models under Uncertain Irrigation Data.

    PubMed

    Demissie, Yonas; Valocchi, Albert; Cai, Ximing; Brozovic, Nicholas; Senay, Gabriel; Gebremichael, Mekonnen

    2015-01-01

    The success of modeling groundwater is strongly influenced by the accuracy of the model parameters that are used to characterize the subsurface system. However, the presence of uncertainty and possibly bias in groundwater model source/sink terms may lead to biased estimates of model parameters and model predictions when the standard regression-based inverse modeling techniques are used. This study first quantifies the levels of bias in groundwater model parameters and predictions due to the presence of errors in irrigation data. Then, a new inverse modeling technique called input uncertainty weighted least-squares (IUWLS) is presented for unbiased estimation of the parameters when pumping and other source/sink data are uncertain. The approach uses the concept of generalized least-squares method with the weight of the objective function depending on the level of pumping uncertainty and iteratively adjusted during the parameter optimization process. We have conducted both analytical and numerical experiments, using irrigation pumping data from the Republican River Basin in Nebraska, to evaluate the performance of ordinary least-squares (OLS) and IUWLS calibration methods under different levels of uncertainty of irrigation data and calibration conditions. The result from the OLS method shows the presence of statistically significant (p < 0.05) bias in estimated parameters and model predictions that persist despite calibrating the models to different calibration data and sample sizes. However, by directly accounting for the irrigation pumping uncertainties during the calibration procedures, the proposed IUWLS is able to minimize the bias effectively without adding significant computational burden to the calibration processes. PMID:25040235

  11. Material parameter computation for multi-layered vocal fold models

    PubMed Central

    Schmidt, Bastian; Stingl, Michael; Leugering, Günter; Berry, David A.; Döllinger, Michael

    2011-01-01

    Today, the prevention and treatment of voice disorders is an ever-increasing health concern. Since many occupations rely on verbal communication, vocal health is necessary just to maintain one’s livelihood. Commonly applied models to study vocal fold vibrations and air flow distributions are self sustained physical models of the larynx composed of artificial silicone vocal folds. Choosing appropriate mechanical parameters for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In the present work, a combination of experimental and numerical approaches to compute material parameters for synthetic vocal fold models is presented. The material parameters are derived from deformation behaviors of excised human larynges. The resulting deformations are used as reference displacements for a tracking functional to be optimized. Material optimization was applied to three-dimensional vocal fold models based on isotropic and transverse-isotropic material laws, considering both a layered model with homogeneous material properties on each layer and an inhomogeneous model. The best results exhibited a transversal-isotropic inhomogeneous (i.e., not producible) model. For the homogeneous model (three layers), the transversal-isotropic material parameters were also computed for each layer yielding deformations similar to the measured human vocal fold deformations. PMID:21476672

  12. Parameters of cosmological models and recent astronomical observations

    SciTech Connect

    Sharov, G.S.; Vorontsova, E.G. E-mail: elenavor@inbox.ru

    2014-10-01

    For different gravitational models we consider limitations on their parameters coming from recent observational data for type Ia supernovae, baryon acoustic oscillations, and from 34 data points for the Hubble parameter H(z) depending on redshift. We calculate parameters of 3 models describing accelerated expansion of the universe: the ΛCDM model, the model with generalized Chaplygin gas (GCG) and the multidimensional model of I. Pahwa, D. Choudhury and T.R. Seshadri. In particular, for the ΛCDM model 1σ estimates of parameters are: H{sub 0}=70.262±0.319 km {sup -1}Mp {sup -1}, Ω{sub m}=0.276{sub -0.008}{sup +0.009}, Ω{sub Λ}=0.769±0.029, Ω{sub k}=-0.045±0.032. The GCG model under restriction 0α≥ is reduced to the ΛCDM model. Predictions of the multidimensional model essentially depend on 3 data points for H(z) with z≥2.3.

  13. Theoretical model for electrophilic oxygen atom insertion into hydrocarbons

    SciTech Connect

    Bach, R.D.; Su, M.D. ); Andres, J.L. Wayne State Univ., Detroit, MI ); McDouall, J.J.W. )

    1993-06-30

    A theoretical model suggesting the mechanistic pathway for the oxidation of saturated-alkanes to their corresponding alcohols and ketones is described. Water oxide (H[sub 2]O-O) is employed as a model singlet oxygen atom donor. Molecular orbital calculations with the 6-31G basis set at the MP2, QCISD, QCISD(T), CASSCF, and MRCI levels of theory suggest that oxygen insertion by water oxide occurs by the interaction of an electrophilic oxygen atom with a doubly occupied hydrocarbon fragment orbital. The electrophilic oxygen approaches the hydrocarbon along the axis of the atomic carbon p orbital comprising a [pi]-[sub CH(2)] or [pi]-[sub CHCH(3)] fragment orbital to form a carbon-oxygen [sigma] bond. A concerted hydrogen migration to an adjacent oxygen lone pair of electrons affords the alcohol insertion product in a stereoselective fashion with predictable stereochemistry. Subsequent oxidation of the alcohol to a ketone (or aldehyde) occurs in a similar fashion and has a lower activation barrier. The calculated (MP4/6-31G*//MP2/6-31G*) activation barriers for oxygen atom insertion into the C-H bonds of methane, ethane, propane, butane, isobutane, and methanol are 10.7, 8.2, 3.9, 4.8, 4.5, and 3.3 kcal/mol, respectively. We use ab initio molecular orbital calculations in support of a frontier MO theory that provides a unique rationale for both the stereospecificity and the stereoselectivity of insertion of electrophilic oxygen and related electrophiles into the carbon-hydrogen bond. 13 refs., 7 figs., 2 tabs.

  14. Environmental Transport Input Parameters for the Biosphere Model

    SciTech Connect

    M. Wasiolek

    2004-09-10

    This analysis report is one of the technical reports documenting the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), a biosphere model supporting the total system performance assessment for the license application (TSPA-LA) for the geologic repository at Yucca Mountain. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows relationships among the reports developed for biosphere modeling and biosphere abstraction products for the TSPA-LA, as identified in the ''Technical Work Plan for Biosphere Modeling and Expert Support'' (BSC 2004 [DIRS 169573]) (TWP). This figure provides an understanding of how this report contributes to biosphere modeling in support of the license application (LA). This report is one of the five reports that develop input parameter values for the biosphere model. The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes the conceptual model and the mathematical model. The input parameter reports, shown to the right of the Biosphere Model Report in Figure 1-1, contain detailed description of the model input parameters. The output of this report is used as direct input in the ''Nominal Performance Biosphere Dose Conversion Factor Analysis'' and in the ''Disruptive Event Biosphere Dose Conversion Factor Analysis'' that calculate the values of biosphere dose conversion factors (BDCFs) for the groundwater and volcanic ash exposure scenarios, respectively. The purpose of this analysis was to develop biosphere model parameter values related to radionuclide transport and accumulation in the environment. These parameters support calculations of radionuclide concentrations in the environmental media (e.g., soil, crops, animal products, and air) resulting from a given radionuclide concentration at the source of contamination (i.e., either in groundwater or in volcanic ash). The analysis was performed in accordance with the TWP (BSC 2004 [DIRS 169573]).

  15. Inhalation Exposure Input Parameters for the Biosphere Model

    SciTech Connect

    K. Rautenstrauch

    2004-09-10

    This analysis is one of 10 reports that support the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN) biosphere model. The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes in detail the conceptual model as well as the mathematical model and its input parameters. This report documents development of input parameters for the biosphere model that are related to atmospheric mass loading and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the total system performance assessment (TSPA) for a Yucca Mountain repository. Inhalation Exposure Input Parameters for the Biosphere Model is one of five reports that develop input parameters for the biosphere model. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the plan for development of the biosphere abstraction products for TSPA, as identified in the Technical Work Plan for Biosphere Modeling and Expert Support (BSC 2004 [DIRS 169573]). This analysis report defines and justifies values of mass loading for the biosphere model. Mass loading is the total mass concentration of resuspended particles (e.g., dust, ash) in a volume of air. Mass loading values are used in the air submodel of ERMYN to calculate concentrations of radionuclides in air inhaled by a receptor and concentrations in air surrounding crops. Concentrations in air to which the receptor is exposed are then used in the inhalation submodel to calculate the dose contribution to the receptor from inhalation of contaminated airborne particles. Concentrations in air surrounding plants are used in the plant submodel to calculate the concentrations of radionuclides in foodstuffs contributed from uptake by foliar interception.

  16. Parameter uncertainty analysis of a biokinetic model of caesium.

    PubMed

    Li, W B; Klein, W; Blanchardon, E; Puncher, M; Leggett, R W; Oeh, U; Breustedt, B; Noßke, D; Lopez, M A

    2015-01-01

    Parameter uncertainties for the biokinetic model of caesium (Cs) developed by Leggett et al. were inventoried and evaluated. The methods of parameter uncertainty analysis were used to assess the uncertainties of model predictions with the assumptions of model parameter uncertainties and distributions. Furthermore, the importance of individual model parameters was assessed by means of sensitivity analysis. The calculated uncertainties of model predictions were compared with human data of Cs measured in blood and in the whole body. It was found that propagating the derived uncertainties in model parameter values reproduced the range of bioassay data observed in human subjects at different times after intake. The maximum ranges, expressed as uncertainty factors (UFs) (defined as a square root of ratio between 97.5th and 2.5th percentiles) of blood clearance, whole-body retention and urinary excretion of Cs predicted at earlier time after intake were, respectively: 1.5, 1.0 and 2.5 at the first day; 1.8, 1.1 and 2.4 at Day 10 and 1.8, 2.0 and 1.8 at Day 100; for the late times (1000 d) after intake, the UFs were increased to 43, 24 and 31, respectively. The model parameters of transfer rates between kidneys and blood, muscle and blood and the rate of transfer from kidneys to urinary bladder content are most influential to the blood clearance and to the whole-body retention of Cs. For the urinary excretion, the parameters of transfer rates from urinary bladder content to urine and from kidneys to urinary bladder content impact mostly. The implication and effect on the estimated equivalent and effective doses of the larger uncertainty of 43 in whole-body retention in the later time, say, after Day 500 will be explored in a successive work in the framework of EURADOS. PMID:24743755

  17. Observation model and parameter partials for the JPL VLBI parameter estimation software MASTERFIT-1987

    NASA Technical Reports Server (NTRS)

    Sovers, O. J.; Fanselow, J. L.

    1987-01-01

    This report is a revision of the document of the same title (1986), dated August 1, which it supersedes. Model changes during 1986 and 1987 included corrections for antenna feed rotation, refraction in modelling antenna axis offsets, and an option to employ improved values of the semiannual and annual nutation amplitudes. Partial derivatives of the observables with respect to an additional parameter (surface temperature) are now available. New versions of two figures representing the geometric delay are incorporated. The expressions for the partial derivatives with respect to the nutation parameters have been corrected to include contributions from the dependence of UTI on nutation. The authors hope to publish revisions of this document in the future, as modeling improvements warrant.

  18. Observation model and parameter partials for the JPL VLBI parameter estimation software MASTERFIT-1987

    NASA Astrophysics Data System (ADS)

    Sovers, O. J.; Fanselow, J. L.

    1987-12-01

    This report is a revision of the document of the same title (1986), dated August 1, which it supersedes. Model changes during 1986 and 1987 included corrections for antenna feed rotation, refraction in modelling antenna axis offsets, and an option to employ improved values of the semiannual and annual nutation amplitudes. Partial derivatives of the observables with respect to an additional parameter (surface temperature) are now available. New versions of two figures representing the geometric delay are incorporated. The expressions for the partial derivatives with respect to the nutation parameters have been corrected to include contributions from the dependence of UTI on nutation. The authors hope to publish revisions of this document in the future, as modeling improvements warrant.

  19. Environmental Transport Input Parameters for the Biosphere Model

    SciTech Connect

    M. A. Wasiolek

    2003-06-27

    This analysis report is one of the technical reports documenting the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN), a biosphere model supporting the total system performance assessment (TSPA) for the geologic repository at Yucca Mountain. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows relationships among the reports developed for biosphere modeling and biosphere abstraction products for the TSPA, as identified in the ''Technical Work Plan: for Biosphere Modeling and Expert Support'' (TWP) (BSC 2003 [163602]). Some documents in Figure 1-1 may be under development and not available when this report is issued. This figure provides an understanding of how this report contributes to biosphere modeling in support of the license application (LA), but access to the listed documents is not required to understand the contents of this report. This report is one of the reports that develops input parameter values for the biosphere model. The ''Biosphere Model Report'' (BSC 2003 [160699]) describes the conceptual model, the mathematical model, and the input parameters. The purpose of this analysis is to develop biosphere model parameter values related to radionuclide transport and accumulation in the environment. These parameters support calculations of radionuclide concentrations in the environmental media (e.g., soil, crops, animal products, and air) resulting from a given radionuclide concentration at the source of contamination (i.e., either in groundwater or volcanic ash). The analysis was performed in accordance with the TWP (BSC 2003 [163602]). This analysis develops values of parameters associated with many features, events, and processes (FEPs) applicable to the reference biosphere (DTN: M00303SEPFEPS2.000 [162452]), which are addressed in the biosphere model (BSC 2003 [160699]). The treatment of these FEPs is described in BSC (2003 [160699], Section 6.2). Parameter values

  20. Bohr model and dimensional scaling analysis of atoms and molecules

    NASA Astrophysics Data System (ADS)

    Urtekin, Kerim

    It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails when applied to many-electron systems, such as molecules, and nonhydrogenic atoms. It is the central theme of this dissertation to display with examples and applications the implementation of a simple and successful extension of Bohr's planetary model of the hydrogenic atom, which has recently been developed by an atomic and molecular theory group from Texas A&M University. This "extended" Bohr model, which can be derived from quantum mechanics using the well-known dimentional scaling technique is used to yield potential energy curves of H2 and several more complicated molecules, such as LiH, Li2, BeH, He2 and H3, with accuracies strikingly comparable to those obtained from the more lengthy and rigorous "ab initio" computations, and the added advantage that it provides a rather insightful and pictorial description of how electrons behave to form chemical bonds, a theme not central to "ab initio" quantum chemistry. Further investigation directed to CH, and the four-atom system H4 (with both linear and square configurations), via the interpolated Bohr model, and the constrained Bohr model (with an effective potential), respectively, is reported. The extended model is also used to calculate correlation energies. The model is readily applicable to the study of molecular species in the presence of strong magnetic fields, as is the case in the vicinities of white dwarfs and neutron stars. We find that magnetic field increases the binding energy and decreases the bond length. Finally, an elaborative review of doubly coupled quantum dots for a derivation of the electron exchange energy, a straightforward application of Heitler-London method of quantum molecular chemistry, concludes the dissertation. The highlights of the research are (1) a bridging together of the pre- and post quantum mechanical descriptions of the chemical bond (Bohr-Sommerfeld vs. Heisenberg-Schrodinger), and

  1. Structural and parameter uncertainty in Bayesian cost-effectiveness models

    PubMed Central

    Jackson, Christopher H; Sharples, Linda D; Thompson, Simon G

    2010-01-01

    Health economic decision models are subject to various forms of uncertainty, including uncertainty about the parameters of the model and about the model structure. These uncertainties can be handled within a Bayesian framework, which also allows evidence from previous studies to be combined with the data. As an example, we consider a Markov model for assessing the cost-effectiveness of implantable cardioverter defibrillators. Using Markov chain Monte Carlo posterior simulation, uncertainty about the parameters of the model is formally incorporated in the estimates of expected cost and effectiveness. We extend these methods to include uncertainty about the choice between plausible model structures. This is accounted for by averaging the posterior distributions from the competing models using weights that are derived from the pseudo-marginal-likelihood and the deviance information criterion, which are measures of expected predictive utility. We also show how these cost-effectiveness calculations can be performed efficiently in the widely used software WinBUGS. PMID:20383261

  2. Model of twelve properties of a set of organic solvents with graph-theoretical and/or experimental parameters.

    PubMed

    Pogliani, Lionello

    2010-01-30

    Twelve properties of a highly heterogeneous class of organic solvents have been modeled with a graph-theoretical molecular connectivity modified (MC) method, which allows to encode the core electrons and the hydrogen atoms. The graph-theoretical method uses the concepts of simple, general, and complete graphs, where these last types of graphs are used to encode the core electrons. The hydrogen atoms have been encoded by the aid of a graph-theoretical perturbation parameter, which contributes to the definition of the valence delta, delta(v), a key parameter in molecular connectivity studies. The model of the twelve properties done with a stepwise search algorithm is always satisfactory, and it allows to check the influence of the hydrogen content of the solvent molecules on the choice of the type of descriptor. A similar argument holds for the influence of the halogen atoms on the type of core electron representation. In some cases the molar mass, and in a minor way, special "ad hoc" parameters have been used to improve the model. A very good model of the surface tension could be obtained by the aid of five experimental parameters. A mixed model method based on experimental parameters plus molecular connectivity indices achieved, instead, to consistently improve the model quality of five properties. To underline is the importance of the boiling point temperatures as descriptors in these last two model methodologies. PMID:19462460

  3. Global-scale regionalization of hydrologic model parameters

    NASA Astrophysics Data System (ADS)

    Beck, Hylke; van Dijk, Albert; de Roo, Ad; Miralles, Diego; Schellekens, Jaap; McVicar, Tim; Bruijnzeel, Sampurno

    2016-04-01

    Current state-of-the-art models typically applied at continental to global scales (hereafter called macro-scale) tend to use a priori parameters, resulting in suboptimal streamflow (Q) simulation. For the first time, a scheme for regionalization of model parameters at the global scale was developed. We used data from a diverse set of 1787 small-to-medium sized catchments (10--10 000~km^2) and the simple conceptual HBV model to set up and test the scheme. Each catchment was calibrated against observed daily Q, after which 674 catchments with high calibration and validation scores, and thus presumably good-quality observed Q and forcing data, were selected to serve as donor catchments. The calibrated parameter sets for the donors were subsequently transferred to 0.5° grid cells with similar climatic and physiographic characteristics, resulting in parameter maps for HBV with global coverage. For each grid cell, we used the ten most similar donor catchments, rather than the single most similar donor, and averaged the resulting simulated Q, which enhanced model performance. The 1113 catchments not used as donors were used to independently evaluate the scheme. The regionalized parameters outperformed spatially-uniform (i.e., averaged calibrated) parameters for 79~% of the evaluation catchments. Substantial improvements were evident for all major Köppen-Geiger climate types and even for evaluation catchments >5000~km distance from the donors. The median improvement was about half of the performance increase achieved through calibration. HBV using regionalized parameters outperformed nine state-of-the-art macro-scale models, suggesting these might also benefit from the new regionalization scheme. The produced HBV parameter maps including ancillary data are available via http://water.jrc.ec.europa.eu/HBV/.

  4. Global-scale regionalization of hydrologic model parameters

    NASA Astrophysics Data System (ADS)

    Beck, Hylke E.; van Dijk, Albert I. J. M.; de Roo, Ad; Miralles, Diego G.; McVicar, Tim R.; Schellekens, Jaap; Bruijnzeel, L. Adrian

    2016-05-01

    Current state-of-the-art models typically applied at continental to global scales (hereafter called macroscale) tend to use a priori parameters, resulting in suboptimal streamflow (Q) simulation. For the first time, a scheme for regionalization of model parameters at the global scale was developed. We used data from a diverse set of 1787 small-to-medium sized catchments (10-10,000 km2) and the simple conceptual HBV model to set up and test the scheme. Each catchment was calibrated against observed daily Q, after which 674 catchments with high calibration and validation scores, and thus presumably good-quality observed Q and forcing data, were selected to serve as donor catchments. The calibrated parameter sets for the donors were subsequently transferred to 0.5° grid cells with similar climatic and physiographic characteristics, resulting in parameter maps for HBV with global coverage. For each grid cell, we used the 10 most similar donor catchments, rather than the single most similar donor, and averaged the resulting simulated Q, which enhanced model performance. The 1113 catchments not used as donors were used to independently evaluate the scheme. The regionalized parameters outperformed spatially uniform (i.e., averaged calibrated) parameters for 79% of the evaluation catchments. Substantial improvements were evident for all major Köppen-Geiger climate types and even for evaluation catchments > 5000 km distant from the donors. The median improvement was about half of the performance increase achieved through calibration. HBV with regionalized parameters outperformed nine state-of-the-art macroscale models, suggesting these might also benefit from the new regionalization scheme. The produced HBV parameter maps including ancillary data are available via www.gloh2o.org.

  5. Bohr model and dimensional scaling analysis of atoms and molecules

    NASA Astrophysics Data System (ADS)

    Svidzinsky, Anatoly; Chen, Goong; Chin, Siu; Kim, Moochan; Ma, Dongxia; Murawski, Robert; Sergeev, Alexei; Scully, Marlan; Herschbach, Dudley

    It is generally believed that the old quantum theory, as presented by Niels Bohr in 1913, fails when applied to few electron systems, such as the H2 molecule. Here we review recent developments of the Bohr model that connect it with dimensional scaling procedures adapted from quantum chromodynamics. This approach treats electrons as point particles whose positions are determined by optimizing an algebraic energy function derived from the large-dimension limit of the Schrödinger equation. The calculations required are simple yet yield useful accuracy for molecular potential curves and bring out appealing heuristic aspects. We first examine the ground electronic states of H2, HeH, He2, LiH, BeH and Li2. Even a rudimentary Bohr model, employing interpolation between large and small internuclear distances, gives good agreement with potential curves obtained from conventional quantum mechanics. An amended Bohr version, augmented by constraints derived from Heitler-London or Hund-Mulliken results, dispenses with interpolation and gives substantial improvement for H2 and H3. The relation to D-scaling is emphasized. A key factor is the angular dependence of the Jacobian volume element, which competes with interelectron repulsion. Another version, incorporating principal quantum numbers in the D-scaling transformation, extends the Bohr model to excited S states of multielectron atoms. We also discuss kindred Bohr-style applications of D-scaling to the H atom subjected to superstrong magnetic fields or to atomic anions subjected to high frequency, superintense laser fields. In conclusion, we note correspondences to the prequantum bonding models of Lewis and Langmuir and to the later resonance theory of Pauling, and discuss prospects for joining D-scaling with other methods to extend its utility and scope.

  6. Climate Model Sensitivity to Moist Convection Parameter Perturbations

    NASA Astrophysics Data System (ADS)

    Bernstein, D. N.; Neelin, J. D.

    2014-12-01

    The perturbed physics ensemble in this study examines the impact of poorly constrained parameters in representations of subgrid-scale processes affecting moist convection using the National Center for Atmospheric Research fully coupled ocean-atmosphere Community Earth System Model. An ensemble of historical period simulations and an ensemble of end-of-the-century simulations under the Representative Concentration Pathway 8.5 scenario for global warming quantify some of the implications of parameter uncertainty for simulation of precipitation processes in current climate and in projections of climate change. Regional precipitation patterns prove highly sensitive to the parameter perturbations, especially in the tropics. In the historical period, nonlinear parameter response with local changes exceeding 3 mm/day is noted. Over the full range of parameters, the error with respect to observations is within the range typical of different climate models used in the Coupled Model Intercomparison Project phase 5 (CMIP5). For parameter perturbations within this range, differences in the end of century projections for global warming precipitation change also regionally exceed 3 mm/day, also comparable to differences in global warming predictions among the CMIP5 models. These results suggest that improving constraints within moist convective parameterized processes based on better assessment against observations in the historical period will be required to reduce the range of uncertainty in regional projections of precipitation change.

  7. Minimal non-Abelian model of atomic dark matter

    NASA Astrophysics Data System (ADS)

    Choquette, Jeremie; Cline, James M.

    2015-12-01

    A dark sector resembling the Standard Model, where the abundance of matter is explained by baryon and lepton asymmetries and stable constituents bind to form atoms, is a theoretically appealing possibility. We show that a minimal model with a hidden SU(2) gauge symmetry broken to U(1), with a Dirac fermion doublet, suffices to realize this scenario. Supplemented with a dark Higgs doublet that gets no vacuum expectation value, we readily achieve the dark matter asymmetry through leptogenesis. The model can simultaneously have three portals to the Standard Model, through the Higgs, non-Abelian kinetic mixing, and the heavy neutrino, with interesting phenomenology for direct and collider searches, as well as cosmologically relevant dark matter self-interactions. Exotic bound states consisting of two fermions and a doubly charged vector boson can exist in one phase of the theory.

  8. Multiplicity Control in Structural Equation Modeling: Incorporating Parameter Dependencies

    ERIC Educational Resources Information Center

    Smith, Carrie E.; Cribbie, Robert A.

    2013-01-01

    When structural equation modeling (SEM) analyses are conducted, significance tests for all important model relationships (parameters including factor loadings, covariances, etc.) are typically conducted at a specified nominal Type I error rate ([alpha]). Despite the fact that many significance tests are often conducted in SEM, rarely is…

  9. Estimability of Parameters in the Generalized Graded Unfolding Model.

    ERIC Educational Resources Information Center

    Roberts, James S.; Donoghue, John R.; Laughlin, James E.

    The generalized graded unfolding model (GGUM) (J. Roberts, J. Donoghue, and J. Laughlin, 1998) is an item response theory model designed to analyze binary or graded responses that are based on a proximity relation. The purpose of this study was to assess conditions under which item parameter estimation accuracy increases or decreases, with special…

  10. Separability of Item and Person Parameters in Response Time Models.

    ERIC Educational Resources Information Center

    Van Breukelen, Gerard J. P.

    1997-01-01

    Discusses two forms of separability of item and person parameters in the context of response time models. The first is "separate sufficiency," and the second is "ranking independence." For each form a theorem stating sufficient conditions is proved. The two forms are shown to include several cases of models from psychometric and biometric…

  11. Global Characterization of Model Parameter Space Using Information Topology

    NASA Astrophysics Data System (ADS)

    Transtrum, Mark

    A generic parameterized model is a mapping between parameters and data and is naturally interpreted as a prediction manifold embedded in data space. In this interpretation, known as Information Geometry, the Fisher Information Matrix (FIM) is a Riemannian metric that measures the identifiability of the model parameters. Varying the experimental conditions (e.g., times at which measurements are made) alters both the FIM and the geometric properties of the model. However, several global features of the model manifold (e.g., edges and corners) are invariant to changes in experimental conditions as long as the FIM is not singular. Invariance of these features to changing experimental conditions generates an ''Information Topology'' that globally characterizes a model's parameter space and reflects the underlying physical principles from which the model was derived. Understanding a model's information topology can give insights into the emergent physics that controls a system's collective behavior, identify reduced models and describe the relationship among them, and determine which parameter combinations will be difficult to identify for various experimental conditions.

  12. Observation model and parameter partials for the JPL VLBI parameter estimation software MODEST, 1996

    NASA Astrophysics Data System (ADS)

    Sovers, O. J.; Jacobs, Christopher S.

    1996-08-01

    The current theoretical model of radio interferometric delays and delay rates observed in very long baseline interferometry experiments is discussed in detail. Modeling the time delay consists of a number of steps. First, the locations of the observing stations are expressed in an Earth fixed coordinate frame at the time that the incoming wave front reaches the reference station. These station coordinates are modified by Earth-fixed effects, such as tides and tectonic motion. Next, a transformation to a celestial coordinate system moving with the Earth accounts for the Earth's precession and nutation in inertial space. A relativistic transformation then brings these coordinates into a frame centered athlete center of mass of the Solar System. The time delays calculated in this Solar System Barycentric frame, including corrections to account for extended source structure of the source and gravitational delay of the signal. Finally, he delay is transformed back to the celestial geocentric frame, and corrected for additional delays of the signal by components of the Earth's atmosphere. Partial derivatives of the observables with respect to numerous parameters entering the model components are also given. This report is a revision of the document Observation Model and Parameter Partials for the JPL VLBI Parameter Estimation Software "MODEST" -1994 dated August 1994. It supersedes that document and its five previous versions (1983, 1985, 1986, 1987, and 1991). Numerous portions of the Very Long Baseline Interferometry (VLBI) model were improved in MODEST from 1994 to 1996. For various aspects of the geometric delay, improved expressions for the geodetic latitude and station altitude are now used, along with more recent values of the Earth's radius and rotation rate. The equation of equinoxes can now be selected to be the IERS-92 expression, plus its 1997 extension. Models for the tidal response of the Earth orientation now include Dickman's revision (UT1S) of Yoder et

  13. Atmospheric turbulence parameters for modeling wind turbine dynamics

    NASA Technical Reports Server (NTRS)

    Holley, W. E.; Thresher, R. W.

    1982-01-01

    A model which can be used to predict the response of wind turbines to atmospheric turbulence is given. The model was developed using linearized aerodynamics for a three-bladed rotor and accounts for three turbulent velocity components as well as velocity gradients across the rotor disk. Typical response power spectral densities are shown. The system response depends critically on three wind and turbulence parameters, and models are presented to predict desired response statistics. An equation error method, which can be used to estimate the required parameters from field data, is also presented.

  14. Distributed activation energy model parameters of some Turkish coals

    SciTech Connect

    Gunes, M.; Gunes, S.K.

    2008-07-01

    A multi-reaction model based on distributed activation energy has been applied to some Turkish coals. The kinetic parameters of distributed activation energy model were calculated via computer program developed for this purpose. It was observed that the values of mean of activation energy distribution vary between 218 and 248 kJ/mol, and the values of standard deviation of activation energy distribution vary between 32 and 70 kJ/mol. The correlations between kinetic parameters of the distributed activation energy model and certain properties of coal have been investigated.

  15. Maximum likelihood estimation for distributed parameter models of flexible spacecraft

    NASA Technical Reports Server (NTRS)

    Taylor, L. W., Jr.; Williams, J. L.

    1989-01-01

    A distributed-parameter model of the NASA Solar Array Flight Experiment spacecraft structure is constructed on the basis of measurement data and analyzed to generate a priori estimates of modal frequencies and mode shapes. A Newton-Raphson maximum-likelihood algorithm is applied to determine the unknown parameters, using a truncated model for the estimation and the full model for the computation of the higher modes. Numerical results are presented in a series of graphs and briefly discussed, and the significant improvement in computation speed obtained by parallel implementation of the method on a supercomputer is noted.

  16. Uncertainty Analysis and Parameter Estimation For Nearshore Hydrodynamic Models

    NASA Astrophysics Data System (ADS)

    Ardani, S.; Kaihatu, J. M.

    2012-12-01

    Numerical models represent deterministic approaches used for the relevant physical processes in the nearshore. Complexity of the physics of the model and uncertainty involved in the model inputs compel us to apply a stochastic approach to analyze the robustness of the model. The Bayesian inverse problem is one powerful way to estimate the important input model parameters (determined by apriori sensitivity analysis) and can be used for uncertainty analysis of the outputs. Bayesian techniques can be used to find the range of most probable parameters based on the probability of the observed data and the residual errors. In this study, the effect of input data involving lateral (Neumann) boundary conditions, bathymetry and off-shore wave conditions on nearshore numerical models are considered. Monte Carlo simulation is applied to a deterministic numerical model (the Delft3D modeling suite for coupled waves and flow) for the resulting uncertainty analysis of the outputs (wave height, flow velocity, mean sea level and etc.). Uncertainty analysis of outputs is performed by random sampling from the input probability distribution functions and running the model as required until convergence to the consistent results is achieved. The case study used in this analysis is the Duck94 experiment, which was conducted at the U.S. Army Field Research Facility at Duck, North Carolina, USA in the fall of 1994. The joint probability of model parameters relevant for the Duck94 experiments will be found using the Bayesian approach. We will further show that, by using Bayesian techniques to estimate the optimized model parameters as inputs and applying them for uncertainty analysis, we can obtain more consistent results than using the prior information for input data which means that the variation of the uncertain parameter will be decreased and the probability of the observed data will improve as well. Keywords: Monte Carlo Simulation, Delft3D, uncertainty analysis, Bayesian techniques

  17. Improvement of Continuous Hydrologic Models and HMS SMA Parameters Reduction

    NASA Astrophysics Data System (ADS)

    Rezaeian Zadeh, Mehdi; Zia Hosseinipour, E.; Abghari, Hirad; Nikian, Ashkan; Shaeri Karimi, Sara; Moradzadeh Azar, Foad

    2010-05-01

    Hydrological models can help us to predict stream flows and associated runoff volumes of rainfall events within a watershed. There are many different reasons why we need to model the rainfall-runoff processes of for a watershed. However, the main reason is the limitation of hydrological measurement techniques and the costs of data collection at a fine scale. Generally, we are not able to measure all that we would like to know about a given hydrological systems. This is very particularly the case for ungauged catchments. Since the ultimate aim of prediction using models is to improve decision-making about a hydrological problem, therefore, having a robust and efficient modeling tool becomes an important factor. Among several hydrologic modeling approaches, continuous simulation has the best predictions because it can model dry and wet conditions during a long-term period. Continuous hydrologic models, unlike event based models, account for a watershed's soil moisture balance over a long-term period and are suitable for simulating daily, monthly, and seasonal streamflows. In this paper, we describe a soil moisture accounting (SMA) algorithm added to the hydrologic modeling system (HEC-HMS) computer program. As is well known in the hydrologic modeling community one of the ways for improving a model utility is the reduction of input parameters. The enhanced model developed in this study is applied to Khosrow Shirin Watershed, located in the north-west part of Fars Province in Iran, a data limited watershed. The HMS SMA algorithm divides the potential path of rainfall onto a watershed into five zones. The results showed that the output of HMS SMA is insensitive with the variation of many parameters such as soil storage and soil percolation rate. The study's objective is to remove insensitive parameters from the model input using Multi-objective sensitivity analysis. Keywords: Continuous Hydrologic Modeling, HMS SMA, Multi-objective sensitivity analysis, SMA Parameters

  18. Development of a coincidence system for the measurement of X-ray emission atomic parameters

    SciTech Connect

    Martinez, Filiberto; Miranda, Javier

    2013-07-03

    Preliminary results obtained in experiments carried out with an x-ray spectrometer built at the Instituto de Fisica for Atomic Physics and environmental sciences studies are presented. The experiments are based on a coincidence method for signals produced by LEGe and Si(Li) detectors. The x-ray fluorescence yields ({omega}{sub Li}) and Coster-Kronig transition probabilities (f{sub ij}) for elements with 55 {<=} Z {<=} 60 are among the quantities of interest. The method is based on the simultaneous detection of K x-rays with the LEGe detector and the L x-rays with the Si(Li) detector. The primary radiation source is an x-ray tube with Rh anode. The system was tested with the coincidence of the L x-rays from Ce with its K line, demonstrating the feasibility of the experiments.

  19. Development of a coincidence system for the measurement of X-ray emission atomic parameters

    NASA Astrophysics Data System (ADS)

    Martínez, Filiberto; Miranda, Javier

    2013-07-01

    Preliminary results obtained in experiments carried out with an x-ray spectrometer built at the Instituto de Física for Atomic Physics and environmental sciences studies are presented. The experiments are based on a coincidence method for signals produced by LEGe and Si(Li) detectors. The x-ray fluorescence yields (ωLi) and Coster-Kronig transition probabilities (fij) for elements with 55 ≤ Z ≤ 60 are among the quantities of interest. The method is based on the simultaneous detection of K x-rays with the LEGe detector and the L x-rays with the Si(Li) detector. The primary radiation source is an x-ray tube with Rh anode. The system was tested with the coincidence of the L x-rays from Ce with its K line, demonstrating the feasibility of the experiments.

  20. Soil-related Input Parameters for the Biosphere Model

    SciTech Connect

    A. J. Smith

    2003-07-02

    This analysis is one of the technical reports containing documentation of the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN), a biosphere model supporting the Total System Performance Assessment (TSPA) for the geologic repository at Yucca Mountain. The biosphere model is one of a series of process models supporting the Total System Performance Assessment (TSPA) for the Yucca Mountain repository. A graphical representation of the documentation hierarchy for the ERMYN biosphere model is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the plan for development of the biosphere abstraction products for TSPA, as identified in the ''Technical Work Plan: for Biosphere Modeling and Expert Support'' (BSC 2003 [163602]). It should be noted that some documents identified in Figure 1-1 may be under development at the time this report is issued and therefore not available. This figure is included to provide an understanding of how this analysis report contributes to biosphere modeling in support of the license application, and is not intended to imply that access to the listed documents is required to understand the contents of this report. This report, ''Soil Related Input Parameters for the Biosphere Model'', is one of the five analysis reports that develop input parameters for use in the ERMYN model. This report is the source documentation for the six biosphere parameters identified in Table 1-1. ''The Biosphere Model Report'' (BSC 2003 [160699]) describes in detail the conceptual model as well as the mathematical model and its input parameters. The purpose of this analysis was to develop the biosphere model parameters needed to evaluate doses from pathways associated with the accumulation and depletion of radionuclides in the soil. These parameters support the calculation of radionuclide concentrations in soil from on-going irrigation and ash

  1. Using colloids to model atomic thin film growth

    NASA Astrophysics Data System (ADS)

    Ganapathy, Rajesh; Buckley, Mark; Cohen, Itai

    2009-03-01

    We epitaxially grow colloidal thin films by sedimenting micron sized colloidal particles on a microfabricated substrate. The attractive interaction between the colloids, induced by a depletant polymer, leads to the nucleation of islands that grow and coalesce with one another. We use confocal microscopy and particle tracking to study the dynamics of the colloidal particles as they diffuse, aggregate and rearrange configurations during deposition. The saturation island density is estimated as a function of the deposition rate and depletant concentration. We find that our results are in excellent agreement with those obtained from atomic deposition experiments suggesting that our system can be used to model various phenomena that occur in atomic thin film growth. Furthermore, we quantify the Ehrlich-Schwoebel step edge barrier by using holographic optical tweezers to create artificial islands and study the dynamics of colloidal monomers placed on the edge of these islands. Owing to the short-range of the attractive interaction in our system, the origin of the step edge barrier in colloids is strikingly different from atoms.

  2. Assessment of Some Atomization Models Used in Spray Calculations

    NASA Technical Reports Server (NTRS)

    Raju, M. S.; Bulzin, Dan

    2011-01-01

    The paper presents the results from a validation study undertaken as a part of the NASA s fundamental aeronautics initiative on high altitude emissions in order to assess the accuracy of several atomization models used in both non-superheat and superheat spray calculations. As a part of this investigation we have undertaken the validation based on four different cases to investigate the spray characteristics of (1) a flashing jet generated by the sudden release of pressurized R134A from cylindrical nozzle, (2) a liquid jet atomizing in a subsonic cross flow, (3) a Parker-Hannifin pressure swirl atomizer, and (4) a single-element Lean Direct Injector (LDI) combustor experiment. These cases were chosen because of their importance in some aerospace applications. The validation is based on some 3D and axisymmetric calculations involving both reacting and non-reacting sprays. In general, the predicted results provide reasonable agreement for both mean droplet sizes (D32) and average droplet velocities but mostly underestimate the droplets sizes in the inner radial region of a cylindrical jet.

  3. Bayesian methods for characterizing unknown parameters of material models

    DOE PAGESBeta

    Emery, J. M.; Grigoriu, M. D.; Field Jr., R. V.

    2016-02-04

    A Bayesian framework is developed for characterizing the unknown parameters of probabilistic models for material properties. In this framework, the unknown parameters are viewed as random and described by their posterior distributions obtained from prior information and measurements of quantities of interest that are observable and depend on the unknown parameters. The proposed Bayesian method is applied to characterize an unknown spatial correlation of the conductivity field in the definition of a stochastic transport equation and to solve this equation by Monte Carlo simulation and stochastic reduced order models (SROMs). As a result, the Bayesian method is also employed tomore » characterize unknown parameters of material properties for laser welds from measurements of peak forces sustained by these welds.« less

  4. Automatic Determination of the Conic Coronal Mass Ejection Model Parameters

    NASA Technical Reports Server (NTRS)

    Pulkkinen, A.; Oates, T.; Taktakishvili, A.

    2009-01-01

    Characterization of the three-dimensional structure of solar transients using incomplete plane of sky data is a difficult problem whose solutions have potential for societal benefit in terms of space weather applications. In this paper transients are characterized in three dimensions by means of conic coronal mass ejection (CME) approximation. A novel method for the automatic determination of cone model parameters from observed halo CMEs is introduced. The method uses both standard image processing techniques to extract the CME mass from white-light coronagraph images and a novel inversion routine providing the final cone parameters. A bootstrap technique is used to provide model parameter distributions. When combined with heliospheric modeling, the cone model parameter distributions will provide direct means for ensemble predictions of transient propagation in the heliosphere. An initial validation of the automatic method is carried by comparison to manually determined cone model parameters. It is shown using 14 halo CME events that there is reasonable agreement, especially between the heliocentric locations of the cones derived with the two methods. It is argued that both the heliocentric locations and the opening half-angles of the automatically determined cones may be more realistic than those obtained from the manual analysis

  5. Parameter Estimation for Single Diode Models of Photovoltaic Modules

    SciTech Connect

    Hansen, Clifford

    2015-03-01

    Many popular models for photovoltaic system performance employ a single diode model to compute the I - V curve for a module or string of modules at given irradiance and temperature conditions. A single diode model requires a number of parameters to be estimated from measured I - V curves. Many available parameter estimation methods use only short circuit, o pen circuit and maximum power points for a single I - V curve at standard test conditions together with temperature coefficients determined separately for individual cells. In contrast, module testing frequently records I - V curves over a wide range of irradi ance and temperature conditions which, when available , should also be used to parameterize the performance model. We present a parameter estimation method that makes use of a fu ll range of available I - V curves. We verify the accuracy of the method by recov ering known parameter values from simulated I - V curves . We validate the method by estimating model parameters for a module using outdoor test data and predicting the outdoor performance of the module.

  6. Modeling Chinese ionospheric layer parameters based on EOF analysis

    NASA Astrophysics Data System (ADS)

    Yu, You; Wan, Weixing

    2016-04-01

    Using 24-ionosonde observations in and around China during the 20th solar cycle, an assimilative model is constructed to map the ionospheric layer parameters (foF2, hmF2, M(3000)F2, and foE) over China based on empirical orthogonal function (EOF) analysis. First, we decompose the background maps from the International Reference Ionosphere model 2007 (IRI-07) into different EOF modes. The obtained EOF modes consist of two factors: the EOF patterns and the corresponding EOF amplitudes. These two factors individually reflect the spatial distributions (e.g., the latitudinal dependence such as the equatorial ionization anomaly structure and the longitude structure with east-west difference) and temporal variations on different time scales (e.g., solar cycle, annual, semiannual, and diurnal variations) of the layer parameters. Then, the EOF patterns and long-term observations of ionosondes are assimilated to get the observed EOF amplitudes, which are further used to construct the Chinese Ionospheric Maps (CIMs) of the layer parameters. In contrast with the IRI-07 model, the mapped CIMs successfully capture the inherent temporal and spatial variations of the ionospheric layer parameters. Finally, comparison of the modeled (EOF and IRI-07 model) and observed values reveals that the EOF model reproduces the observation with smaller root-mean-square errors and higher linear correlation co- efficients. In addition, IRI discrepancy at the low latitude especially for foF2 is effectively removed by EOF model.

  7. Simultaneous estimation of parameters in the bivariate Emax model.

    PubMed

    Magnusdottir, Bergrun T; Nyquist, Hans

    2015-12-10

    In this paper, we explore inference in multi-response, nonlinear models. By multi-response, we mean models with m > 1 response variables and accordingly m relations. Each parameter/explanatory variable may appear in one or more of the relations. We study a system estimation approach for simultaneous computation and inference of the model and (co)variance parameters. For illustration, we fit a bivariate Emax model to diabetes dose-response data. Further, the bivariate Emax model is used in a simulation study that compares the system estimation approach to equation-by-equation estimation. We conclude that overall, the system estimation approach performs better for the bivariate Emax model when there are dependencies among relations. The stronger the dependencies, the more we gain in precision by using system estimation rather than equation-by-equation estimation. PMID:26190048

  8. Parameter selection and testing the soil water model SOIL

    NASA Astrophysics Data System (ADS)

    McGechan, M. B.; Graham, R.; Vinten, A. J. A.; Douglas, J. T.; Hooda, P. S.

    1997-08-01

    The soil water and heat simulation model SOIL was tested for its suitability to study the processes of transport of water in soil. Required parameters, particularly soil hydraulic parameters, were determined by field and laboratory tests for some common soil types and for soils subjected to contrasting treatments of long-term grassland and tilled land under cereal crops. Outputs from simulations were shown to be in reasonable agreement with independently measured field drain outflows and soil water content histories.

  9. Application of physical parameter identification to finite-element models

    NASA Technical Reports Server (NTRS)

    Bronowicki, Allen J.; Lukich, Michael S.; Kuritz, Steven P.

    1987-01-01

    The time domain parameter identification method described previously is applied to TRW's Large Space Structure Truss Experiment. Only control sensors and actuators are employed in the test procedure. The fit of the linear structural model to the test data is improved by more than an order of magnitude using a physically reasonable parameter set. The electro-magnetic control actuators are found to contribute significant damping due to a combination of eddy current and back electro-motive force (EMF) effects. Uncertainties in both estimated physical parameters and modal behavior variables are given.

  10. Estimation of nonlinear pilot model parameters including time delay.

    NASA Technical Reports Server (NTRS)

    Schiess, J. R.; Roland, V. R.; Wells, W. R.

    1972-01-01

    Investigation of the feasibility of using a Kalman filter estimator for the identification of unknown parameters in nonlinear dynamic systems with a time delay. The problem considered is the application of estimation theory to determine the parameters of a family of pilot models containing delayed states. In particular, the pilot-plant dynamics are described by differential-difference equations of the retarded type. The pilot delay, included as one of the unknown parameters to be determined, is kept in pure form as opposed to the Pade approximations generally used for these systems. Problem areas associated with processing real pilot response data are included in the discussion.

  11. Parameter Estimation for a crop model: separate and joint calibration of soil and plant parameters

    NASA Astrophysics Data System (ADS)

    Hildebrandt, A.; Jackisch, C.; Luis, S.

    2008-12-01

    Vegetation plays a major role both in the atmospheric and terrestrial water cycle. A great deal of vegetation cover in the developed world consists of agricultural used land (i.e. 44 % of the territory of the EU). Therefore, crop models have become increasingly prominent for studying the impact of Global Change both on economic welfare as well as on influence of vegetation on climate, and feedbacks with hydrological processes. By doing so, it is implied that crop models properly reflect the soil water balance and vertical exchange with the atmosphere. Although crop models can be incorporated in Surface Vegetation Atmosphere Transfer Schemes for that purpose, their main focus has traditionally not been on predicting water and energy fluxes, but yield. In this research we use data from two lysimeters in Brandis (Saxony, Germany), which have been planted with the crops of the surrounding farm, to test the capability of the crop model in SWAP. The lysimeters contain different natural soil cores, leading to substantially different yield. This experiment gives the opportunity to test, if the crop model is portable - that is if a calibrated crop can be moved between different locations. When using the default parameters for the respective environment, the model does neither quantitatively nor qualitatively reproduce the difference in yield and LAI for the different lysimeters. The separate calibration of soil and plant parameter was poor compared to the joint calibration of plant and soil parameters. This suggests that the model is not portable, but needs to be calibrated for individual locations, based on measurements or expert knowledge.

  12. Control of the SCOLE configuration using distributed parameter models

    NASA Technical Reports Server (NTRS)

    Hsiao, Min-Hung; Huang, Jen-Kuang

    1994-01-01

    A continuum model for the SCOLE configuration has been derived using transfer matrices. Controller designs for distributed parameter systems have been analyzed. Pole-assignment controller design is considered easy to implement but stability is not guaranteed. An explicit transfer function of dynamic controllers has been obtained and no model reduction is required before the controller is realized. One specific LQG controller for continuum models had been derived, but other optimal controllers for more general performances need to be studied.

  13. Parameter fitting for piano sound synthesis by physical modeling

    NASA Astrophysics Data System (ADS)

    Bensa, Julien; Gipouloux, Olivier; Kronland-Martinet, Richard

    2005-07-01

    A difficult issue in the synthesis of piano tones by physical models is to choose the values of the parameters governing the hammer-string model. In fact, these parameters are hard to estimate from static measurements, causing the synthesis sounds to be unrealistic. An original approach that estimates the parameters of a piano model, from the measurement of the string vibration, by minimizing a perceptual criterion is proposed. The minimization process that was used is a combination of a gradient method and a simulated annealing algorithm, in order to avoid convergence problems in case of multiple local minima. The criterion, based on the tristimulus concept, takes into account the spectral energy density in three bands, each allowing particular parameters to be estimated. The optimization process has been run on signals measured on an experimental setup. The parameters thus estimated provided a better sound quality than the one obtained using a global energetic criterion. Both the sound's attack and its brightness were better preserved. This quality gain was obtained for parameter values very close to the initial ones, showing that only slight deviations are necessary to make synthetic sounds closer to the real ones.

  14. Modeling atomization processes in high-pressure vaporizing sprays

    NASA Astrophysics Data System (ADS)

    Reitz, Rolf D.

    The theoretical basis and numerical implementation of KIVA, a multidimensional computer code for the simulation of atomization and vaporization processes in the injection of a liquid through a round hole into a compressed gas, are described. KIVA is based on the blob-injection model of Reitz and Diwakar (1987), taking into account the effects of liquid inertia, surface tension, and the aerodynamic forces on the jet, as well as drop collision and coalescence and the effect of drops on turbulence in the gas. The predictions of KIVA for different injection regimes are compared with published experimental data in extensive graphs, and good agreement is demonstrated.

  15. Quantitative Modeling of Single Atom High Harmonic Generation

    SciTech Connect

    Gordon, Ariel; Kaertner, Franz X.

    2005-11-25

    It is shown by comparison with numerical solutions of the Schroedinger equation that the three step model (TSM) of high harmonic generation (HHG) can be improved to give a quantitatively reliable description of the process. Excellent agreement is demonstrated for the H atom and the H{sub 2}{sup +} molecular ion. It is shown that the standard TSM heavily distorts the HHG spectra, especially of H{sub 2}{sup +}, and an explanation is presented for this behavior. Key to the improvement is the use of the Ehrenfest theorem in the TSM.

  16. A comprehensive X-ray absorption model for atomic oxygen

    SciTech Connect

    Gorczyca, T. W.; Bautista, M. A.; Mendoza, C.; Hasoglu, M. F.; García, J.; Gatuzz, E.; Kaastra, J. S.; Raassen, A. J. J.; De Vries, C. P.; Kallman, T. R.; Manson, S. T.; Zatsarinny, O.

    2013-12-10

    An analytical formula is developed to accurately represent the photoabsorption cross section of O I for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

  17. Low energy neutral atoms in the earth's magnetosphere: Modeling

    SciTech Connect

    Moore, K.R.; McComas, D.J.; Funsten, H.O.; Thomsen, M.F.

    1992-01-01

    Detection of low energy neutral atoms (LENAs) produced by the interaction of the Earth's geocorona with ambient space plasma has been proposed as a technique to obtain global information about the magnetosphere. Recent instrumentation advances reported previously and in these proceedings provide an opportunity for detecting LENAs in the energy range of <1 keV to {approximately}50 keV. In this paper, we present results from a numerical model which calculates line of sight LENA fluxes expected at a remote orbiting spacecraft for various magnetospheric plasma regimes. This model uses measured charge exchange cross sections, either of two neural hydrogen geocorona models, and various empirical modes of the ring current and plasma sheet to calculate the contribution to the integrated directional flux from each point along the line of sight of the instrument. We discuss implications for LENA imaging of the magnetosphere based on these simulations. 22 refs.

  18. Numerical modeling for primary atomization of liquid jets

    NASA Technical Reports Server (NTRS)

    Przekwas, A. J.; Chuech, S. G.; Singhal, A. K.

    1989-01-01

    In the proposed numerical model for primary atomization, surface-wave dispersion equations are solved in conjunction with the jet-embedding technique of solving mean flow equations of a liquid jet. Linear and approximate nonlinear models have been considered. In each case, the dispersion equation is solved over the whole wavelength spectrum to predict drop sizes, frequency, and liquid-mass breakup rates without using any empirical constants. The present model has been applied to several low-speed and high-speed jets. For the high-speed case (the LOX/H2 coaxial injector of the Space Shuttle Main Engine Preburner), predicted drop sizes and liquid breakup rates are in good agreement with the results of the CICM code, which have been calibrated against measured data.

  19. Ab initio calculation of Hubbard parameters for Rydberg-dressed atoms in a one-dimensional optical lattice

    NASA Astrophysics Data System (ADS)

    Chougale, Yashwant; Nath, Rejish

    2016-07-01

    We obtain ab initio the Hubbard parameters for Rydberg-dressed atoms in a one-dimensional (1D) sinusoidal optical lattice on the basis of maximally-localized Wannier states. Finite range, soft-core interatomic interactions become the trait of Rydberg admixed atoms, which can be extended over many neighboring lattice sites. In contrast to dipolar gases, where the interactions follow an inverse cubic law, the key feature of Rydberg-dressed interactions is the possibility of making neighboring couplings to the same magnitude as that of the onsite ones. The maximally-localized Wannier functions (MLWFs) are typically calculated via a spread-minimization procedure (Marzari N and Vanderbilt D 1997 Phys. Rev. B 56 12847) and are always found to be real functions apart from a trivial global phase when an isolated set of Bloch bands are considered. For an isolated single Bloch band, the above procedure reduces to a simple quasi-momentum-dependent unitary phase transformation. Here, instead of minimizing the spread, we employ a diagonal phase transformation which eliminates the imaginary part of the Wannier functions. The resulting Wannier states are found to be maximally localized and in exact agreement with those obtained via a spread-minimization procedure. Using these findings, we calculate the Hubbard couplings from the Rydberg admixed interactions, including dominant density-assisted tunneling (DAT) coefficients. Finally, we provide realistic lattice parameters for the state-of-the-art experimental Rydberg-dressed rubidium setup.

  20. Quantifying the parameters of Prusiner's heterodimer model for prion replication

    NASA Astrophysics Data System (ADS)

    Li, Z. R.; Liu, G. R.; Mi, D.

    2005-02-01

    A novel approach for the determination of parameters in prion replication kinetics is developed based on Prusiner's heterodimer model. It is proposed to employ a simple 2D HP lattice model and a two-state transition theory to determine kinetic parameters that play the key role in the prion replication process. The simulation results reveal the most important facts observed in the prion diseases, including the long incubation time, rapid death following symptom manifestation, the effect of inoculation size, different mechanisms of the familial and infectious prion diseases, etc. Extensive simulation with various thermodynamic parameters shows that the Prusiner's heterodimer model is applicable, and the putative protein X plays a critical role in replication of the prion disease.

  1. Radar altimeter waveform modeled parameter recovery. [SEASAT-1 data

    NASA Technical Reports Server (NTRS)

    1981-01-01

    Satellite-borne radar altimeters include waveform sampling gates providing point samples of the transmitted radar pulse after its scattering from the ocean's surface. Averages of the waveform sampler data can be fitted by varying parameters in a model mean return waveform. The theoretical waveform model used is described as well as a general iterative nonlinear least squares procedures used to obtain estimates of parameters characterizing the modeled waveform for SEASAT-1 data. The six waveform parameters recovered by the fitting procedure are: (1) amplitude; (2) time origin, or track point; (3) ocean surface rms roughness; (4) noise baseline; (5) ocean surface skewness; and (6) altitude or off-nadir angle. Additional practical processing considerations are addressed and FORTRAN source listing for subroutines used in the waveform fitting are included. While the description is for the Seasat-1 altimeter waveform data analysis, the work can easily be generalized and extended to other radar altimeter systems.

  2. Synchronous Generator Model Parameter Estimation Based on Noisy Dynamic Waveforms

    NASA Astrophysics Data System (ADS)

    Berhausen, Sebastian; Paszek, Stefan

    2016-01-01

    In recent years, there have occurred system failures in many power systems all over the world. They have resulted in a lack of power supply to a large number of recipients. To minimize the risk of occurrence of power failures, it is necessary to perform multivariate investigations, including simulations, of power system operating conditions. To conduct reliable simulations, the current base of parameters of the models of generating units, containing the models of synchronous generators, is necessary. In the paper, there is presented a method for parameter estimation of a synchronous generator nonlinear model based on the analysis of selected transient waveforms caused by introducing a disturbance (in the form of a pseudorandom signal) in the generator voltage regulation channel. The parameter estimation was performed by minimizing the objective function defined as a mean square error for deviations between the measurement waveforms and the waveforms calculated based on the generator mathematical model. A hybrid algorithm was used for the minimization of the objective function. In the paper, there is described a filter system used for filtering the noisy measurement waveforms. The calculation results of the model of a 44 kW synchronous generator installed on a laboratory stand of the Institute of Electrical Engineering and Computer Science of the Silesian University of Technology are also given. The presented estimation method can be successfully applied to parameter estimation of different models of high-power synchronous generators operating in a power system.

  3. SPOTting model parameters using a ready-made Python package

    NASA Astrophysics Data System (ADS)

    Houska, Tobias; Kraft, Philipp; Breuer, Lutz

    2015-04-01

    The selection and parameterization of reliable process descriptions in ecological modelling is driven by several uncertainties. The procedure is highly dependent on various criteria, like the used algorithm, the likelihood function selected and the definition of the prior parameter distributions. A wide variety of tools have been developed in the past decades to optimize parameters. Some of the tools are closed source. Due to this, the choice for a specific parameter estimation method is sometimes more dependent on its availability than the performance. A toolbox with a large set of methods can support users in deciding about the most suitable method. Further, it enables to test and compare different methods. We developed the SPOT (Statistical Parameter Optimization Tool), an open source python package containing a comprehensive set of modules, to analyze and optimize parameters of (environmental) models. SPOT comes along with a selected set of algorithms for parameter optimization and uncertainty analyses (Monte Carlo, MC; Latin Hypercube Sampling, LHS; Maximum Likelihood, MLE; Markov Chain Monte Carlo, MCMC; Scuffled Complex Evolution, SCE-UA; Differential Evolution Markov Chain, DE-MCZ), together with several likelihood functions (Bias, (log-) Nash-Sutcliff model efficiency, Correlation Coefficient, Coefficient of Determination, Covariance, (Decomposed-, Relative-, Root-) Mean Squared Error, Mean Absolute Error, Agreement Index) and prior distributions (Binomial, Chi-Square, Dirichlet, Exponential, Laplace, (log-, multivariate-) Normal, Pareto, Poisson, Cauchy, Uniform, Weibull) to sample from. The model-independent structure makes it suitable to analyze a wide range of applications. We apply all algorithms of the SPOT package in three different case studies. Firstly, we investigate the response of the Rosenbrock function, where the MLE algorithm shows its strengths. Secondly, we study the Griewank function, which has a challenging response surface for

  4. Parameter uncertainty and interaction in complex environmental models

    NASA Astrophysics Data System (ADS)

    Spear, Robert C.; Grieb, Thomas M.; Shang, Nong

    1994-11-01

    Recently developed models for the estimation of risks arising from the release of toxic chemicals from hazardous waste sites are inherently complex both structurally and parametrically. To better understand the impact of uncertainty and interaction in the high-dimensional parameter spaces of these models, the set of procedures termed regional sensitivity analysis has been extended and applied to the groundwater pathway of the MMSOILS model. The extension consists of a tree-structured density estimation technique which allows the characterization of complex interaction in that portion of the parameter space which gives rise to successful simulation. Results show that the parameter space can be partitioned into small, densely populated regions and relatively large, sparsely populated regions. From the high-density regions one can identify the important or controlling parameters as well as the interaction between parameters in different local areas of the space. This new tool can provide guidance in the analysis and interpretation of site-specific application of these complex models.

  5. Optimizing Muscle Parameters in Musculoskeletal Modeling Using Monte Carlo Simulations

    NASA Technical Reports Server (NTRS)

    Hanson, Andrea; Reed, Erik; Cavanagh, Peter

    2011-01-01

    Astronauts assigned to long-duration missions experience bone and muscle atrophy in the lower limbs. The use of musculoskeletal simulation software has become a useful tool for modeling joint and muscle forces during human activity in reduced gravity as access to direct experimentation is limited. Knowledge of muscle and joint loads can better inform the design of exercise protocols and exercise countermeasure equipment. In this study, the LifeModeler(TM) (San Clemente, CA) biomechanics simulation software was used to model a squat exercise. The initial model using default parameters yielded physiologically reasonable hip-joint forces. However, no activation was predicted in some large muscles such as rectus femoris, which have been shown to be active in 1-g performance of the activity. Parametric testing was conducted using Monte Carlo methods and combinatorial reduction to find a muscle parameter set that more closely matched physiologically observed activation patterns during the squat exercise. Peak hip joint force using the default parameters was 2.96 times body weight (BW) and increased to 3.21 BW in an optimized, feature-selected test case. The rectus femoris was predicted to peak at 60.1% activation following muscle recruitment optimization, compared to 19.2% activation with default parameters. These results indicate the critical role that muscle parameters play in joint force estimation and the need for exploration of the solution space to achieve physiologically realistic muscle activation.

  6. [Parameter uncertainty analysis for urban rainfall runoff modelling].

    PubMed

    Huang, Jin-Liang; Lin, Jie; Du, Peng-Fei

    2012-07-01

    An urban watershed in Xiamen was selected to perform the parameter uncertainty analysis for urban stormwater runoff modeling in terms of identification and sensitivity analysis based on storm water management model (SWMM) using Monte-Carlo sampling and regionalized sensitivity analysis (RSA) algorithm. Results show that Dstore-Imperv, Dstore-Perv and Curve Number (CN) are the identifiable parameters with larger K-S values in hydrological and hydraulic module, and the rank of K-S values in hydrological and hydraulic module is Dstore-Imperv > CN > Dstore-Perv > N-Perv > conductivity > Con-Mann > N-Imperv. With regards to water quality module, the parameters in exponent washoff model including Coefficient and Exponent and the Max. Buildup parameter of saturation buildup model in three land cover types are the identifiable parameters with the larger K-S values. In comparison, the K-S value of rate constant in three landuse/cover types is smaller than that of Max. Buildup, Coefficient and Exponent. PMID:23002595

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

    NASA Technical Reports Server (NTRS)

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

    2002-01-01

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

  8. A Bayesian approach to parameter estimation in HIV dynamical models.

    PubMed

    Putter, H; Heisterkamp, S H; Lange, J M A; de Wolf, F

    2002-08-15

    In the context of a mathematical model describing HIV infection, we discuss a Bayesian modelling approach to a non-linear random effects estimation problem. The model and the data exhibit a number of features that make the use of an ordinary non-linear mixed effects model intractable: (i) the data are from two compartments fitted simultaneously against the implicit numerical solution of a system of ordinary differential equations; (ii) data from one compartment are subject to censoring; (iii) random effects for one variable are assumed to be from a beta distribution. We show how the Bayesian framework can be exploited by incorporating prior knowledge on some of the parameters, and by combining the posterior distributions of the parameters to obtain estimates of quantities of interest that follow from the postulated model. PMID:12210633

  9. Estimation of the parameters of ETAS models by Simulated Annealing

    PubMed Central

    Lombardi, Anna Maria

    2015-01-01

    This paper proposes a new algorithm to estimate the maximum likelihood parameters of an Epidemic Type Aftershock Sequences (ETAS) model. It is based on Simulated Annealing, a versatile method that solves problems of global optimization and ensures convergence to a global optimum. The procedure is tested on both simulated and real catalogs. The main conclusion is that the method performs poorly as the size of the catalog decreases because the effect of the correlation of the ETAS parameters is more significant. These results give new insights into the ETAS model and the efficiency of the maximum-likelihood method within this context. PMID:25673036

  10. Climate change decision-making: Model & parameter uncertainties explored

    SciTech Connect

    Dowlatabadi, H.; Kandlikar, M.; Linville, C.

    1995-12-31

    A critical aspect of climate change decision-making is uncertainties in current understanding of the socioeconomic, climatic and biogeochemical processes involved. Decision-making processes are much better informed if these uncertainties are characterized and their implications understood. Quantitative analysis of these uncertainties serve to inform decision makers about the likely outcome of policy initiatives, and help set priorities for research so that outcome ambiguities faced by the decision-makers are reduced. A family of integrated assessment models of climate change have been developed at Carnegie Mellon. These models are distinguished from other integrated assessment efforts in that they were designed from the outset to characterize and propagate parameter, model, value, and decision-rule uncertainties. The most recent of these models is ICAM 2.1. This model includes representation of the processes of demographics, economic activity, emissions, atmospheric chemistry, climate and sea level change and impacts from these changes and policies for emissions mitigation, and adaptation to change. The model has over 800 objects of which about one half are used to represent uncertainty. In this paper we show, that when considering parameter uncertainties, the relative contribution of climatic uncertainties are most important, followed by uncertainties in damage calculations, economic uncertainties and direct aerosol forcing uncertainties. When considering model structure uncertainties we find that the choice of policy is often dominated by model structure choice, rather than parameter uncertainties.

  11. On two-parameter models of photon cross sections: Application to dual-energy CT imaging

    SciTech Connect

    Williamson, Jeffrey F.; Li Sicong; Devic, Slobodan; Whiting, Bruce R.; Lerma, Fritz A.

    2006-11-15

    The goal of this study is to evaluate the theoretically achievable accuracy in estimating photon cross sections at low energies (20-1000 keV) from idealized dual-energy x-ray computed tomography (CT) images. Cross-section estimation from dual-energy measurements requires a model that can accurately represent photon cross sections of any biological material as a function of energy by specifying only two characteristic parameters of the underlying material, e.g., effective atomic number and density. This paper evaluates the accuracy of two commonly used two-parameter cross-section models for postprocessing idealized measurements derived from dual-energy CT images. The parametric fit model (PFM) accounts for electron-binding effects and photoelectric absorption by power functions in atomic number and energy and scattering by the Klein-Nishina cross section. The basis-vector model (BVM) assumes that attenuation coefficients of any biological substance can be approximated by a linear combination of mass attenuation coefficients of two dissimilar basis substances. Both PFM and BVM were fit to a modern cross-section library for a range of elements and mixtures representative of naturally occurring biological materials (Z=2-20). The PFM model, in conjunction with the effective atomic number approximation, yields estimated the total linear cross-section estimates with mean absolute and maximum error ranges of 0.6%-2.2% and 1%-6%, respectively. The corresponding error ranges for BVM estimates were 0.02%-0.15% and 0.1%-0.5%. However, for photoelectric absorption frequency, the PFM absolute mean and maximum errors were 10.8%-22.4% and 29%-50%, compared with corresponding BVM errors of 0.4%-11.3% and 0.5%-17.0%, respectively. Both models were found to exhibit similar sensitivities to image-intensity measurement uncertainties. Of the two models, BVM is the most promising approach for realizing dual-energy CT cross-section measurement.

  12. Inhalation Exposure Input Parameters for the Biosphere Model

    SciTech Connect

    M. Wasiolek

    2006-06-05

    This analysis is one of the technical reports that support the Environmental Radiation Model for Yucca Mountain, Nevada (ERMYN), referred to in this report as the biosphere model. ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes in detail the conceptual model as well as the mathematical model and its input parameters. This report documents development of input parameters for the biosphere model that are related to atmospheric mass loading and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the total system performance assessment (TSPA) for a Yucca Mountain repository. ''Inhalation Exposure Input Parameters for the Biosphere Model'' is one of five reports that develop input parameters for the biosphere model. A graphical representation of the documentation hierarchy for the biosphere model is presented in Figure 1-1 (based on BSC 2006 [DIRS 176938]). This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling and how this analysis report contributes to biosphere modeling. This analysis report defines and justifies values of atmospheric mass loading for the biosphere model. Mass loading is the total mass concentration of resuspended particles (e.g., dust, ash) in a volume of air. Mass loading values are used in the air submodel of the biosphere model to calculate concentrations of radionuclides in air inhaled by a receptor and concentrations in air surrounding crops. Concentrations in air to which the receptor is exposed are then used in the inhalation submodel to calculate the dose contribution to the receptor from inhalation of contaminated airborne particles. Concentrations in air surrounding plants are used in the plant submodel to calculate the concentrations of radionuclides in foodstuffs contributed from uptake by foliar interception. This report is concerned primarily with the

  13. Macroscopic singlet oxygen model incorporating photobleaching as an input parameter

    NASA Astrophysics Data System (ADS)

    Kim, Michele M.; Finlay, Jarod C.; Zhu, Timothy C.

    2015-03-01

    A macroscopic singlet oxygen model for photodynamic therapy (PDT) has been used extensively to calculate the reacted singlet oxygen concentration for various photosensitizers. The four photophysical parameters (ξ, σ, β, δ) and threshold singlet oxygen dose ([1O2]r,sh) can be found for various drugs and drug-light intervals using a fitting algorithm. The input parameters for this model include the fluence, photosensitizer concentration, optical properties, and necrosis radius. An additional input variable of photobleaching was implemented in this study to optimize the results. Photobleaching was measured by using the pre-PDT and post-PDT sensitizer concentrations. Using the RIF model of murine fibrosarcoma, mice were treated with a linear source with fluence rates from 12 - 150 mW/cm and total fluences from 24 - 135 J/cm. The two main drugs investigated were benzoporphyrin derivative monoacid ring A (BPD) and 2-[1-hexyloxyethyl]-2-devinyl pyropheophorbide-a (HPPH). Previously published photophysical parameters were fine-tuned and verified using photobleaching as the additional fitting parameter. Furthermore, photobleaching can be used as an indicator of the robustness of the model for the particular mouse experiment by comparing the experimental and model-calculated photobleaching ratio.

  14. Global parameter estimation for thermodynamic models of transcriptional regulation.

    PubMed

    Suleimenov, Yerzhan; Ay, Ahmet; Samee, Md Abul Hassan; Dresch, Jacqueline M; Sinha, Saurabh; Arnosti, David N

    2013-07-15

    Deciphering the mechanisms involved in gene regulation holds the key to understanding the control of central biological processes, including human disease, population variation, and the evolution of morphological innovations. New experimental techniques including whole genome sequencing and transcriptome analysis have enabled comprehensive modeling approaches to study gene regulation. In many cases, it is useful to be able to assign biological significance to the inferred model parameters, but such interpretation should take into account features that affect these parameters, including model construction and sensitivity, the type of fitness calculation, and the effectiveness of parameter estimation. This last point is often neglected, as estimation methods are often selected for historical reasons or for computational ease. Here, we compare the performance of two parameter estimation techniques broadly representative of local and global approaches, namely, a quasi-Newton/Nelder-Mead simplex (QN/NMS) method and a covariance matrix adaptation-evolutionary strategy (CMA-ES) method. The estimation methods were applied to a set of thermodynamic models of gene transcription applied to regulatory elements active in the Drosophila embryo. Measuring overall fit, the global CMA-ES method performed significantly better than the local QN/NMS method on high quality data sets, but this difference was negligible on lower quality data sets with increased noise or on data sets simplified by stringent thresholding. Our results suggest that the choice of parameter estimation technique for evaluation of gene expression models depends both on quality of data, the nature of the models [again, remains to be established] and the aims of the modeling effort. PMID:23726942

  15. Generating Effective Models and Parameters for RNA Genetic Circuits.

    PubMed

    Hu, Chelsea Y; Varner, Jeffrey D; Lucks, Julius B

    2015-08-21

    RNA genetic circuitry is emerging as a powerful tool to control gene expression. However, little work has been done to create a theoretical foundation for RNA circuit design. A prerequisite to this is a quantitative modeling framework that accurately describes the dynamics of RNA circuits. In this work, we develop an ordinary differential equation model of transcriptional RNA genetic circuitry, using an RNA cascade as a test case. We show that parameter sensitivity analysis can be used to design a set of four simple experiments that can be performed in parallel using rapid cell-free transcription-translation (TX-TL) reactions to determine the 13 parameters of the model. The resulting model accurately recapitulates the dynamic behavior of the cascade, and can be easily extended to predict the function of new cascade variants that utilize new elements with limited additional characterization experiments. Interestingly, we show that inconsistencies between model predictions and experiments led to the model-guided discovery of a previously unknown maturation step required for RNA regulator function. We also determine circuit parameters in two different batches of TX-TL, and show that batch-to-batch variation can be attributed to differences in parameters that are directly related to the concentrations of core gene expression machinery. We anticipate the RNA circuit models developed here will inform the creation of computer aided genetic circuit design tools that can incorporate the growing number of RNA regulators, and that the parametrization method will find use in determining functional parameters of a broad array of natural and synthetic regulatory systems. PMID:26046393

  16. Masses of atomic nuclei in the infinite nuclear matter model

    SciTech Connect

    Satpathy, L.; Nayak, R.C.

    1988-07-01

    We present mass excesses of 3481 nuclei in the range 18less than or equal toAless than or equal to267 using the infinite nuclear matter model based on the Hugenholtz-Van Hove theorem. In this model the ground-state energy of a nucleus of asymmetry ..beta.. is considered equivalent to the energy of a perfect sphere made up of the infinite nuclear matter of the same asymmetry plus the residual energy due to shell effects, deformation, etc., called the local energy eta. In this model there are two kinds of parameters: global and local. The five global parameters characterizing the properties of the above sphere are determined by fitting the mass of all nuclei (756) in the recent mass table of Wapstra et al. having error bar less than 30 keV. The local parameters are determined for 25 regions each spanning 8 or 10 A values. The total number of parameters including the five global ones is 238. The root-mean-square deviation for the calculated masses from experiment is 397 keV for the 1572 nuclei used in the least-squares fit. copyright 1988 Academic Press, Inc.

  17. Considerations for parameter optimization and sensitivity in climate models.

    PubMed

    Neelin, J David; Bracco, Annalisa; Luo, Hao; McWilliams, James C; Meyerson, Joyce E

    2010-12-14

    Climate models exhibit high sensitivity in some respects, such as for differences in predicted precipitation changes under global warming. Despite successful large-scale simulations, regional climatology features prove difficult to constrain toward observations, with challenges including high-dimensionality, computationally expensive simulations, and ambiguity in the choice of objective function. In an atmospheric General Circulation Model forced by observed sea surface temperature or coupled to a mixed-layer ocean, many climatic variables yield rms-error objective functions that vary smoothly through the feasible parameter range. This smoothness occurs despite nonlinearity strong enough to reverse the curvature of the objective function in some parameters, and to imply limitations on multimodel ensemble means as an estimator of global warming precipitation changes. Low-order polynomial fits to the model output spatial fields as a function of parameter (quadratic in model field, fourth-order in objective function) yield surprisingly successful metamodels for many quantities and facilitate a multiobjective optimization approach. Tradeoffs arise as optima for different variables occur at different parameter values, but with agreement in certain directions. Optima often occur at the limit of the feasible parameter range, identifying key parameterization aspects warranting attention--here the interaction of convection with free tropospheric water vapor. Analytic results for spatial fields of leading contributions to the optimization help to visualize tradeoffs at a regional level, e.g., how mismatches between sensitivity and error spatial fields yield regional error under minimization of global objective functions. The approach is sufficiently simple to guide parameter choices and to aid intercomparison of sensitivity properties among climate models. PMID:21115841

  18. A generalized model of atomic processes in dense plasmas

    NASA Astrophysics Data System (ADS)

    Chung, Hyun-Kyung; Chen, M.; Ciricosta, O.; Vinko, S.; Wark, J.; Lee, R. W.

    2015-11-01

    A generalized model of atomic processes in plasmas, FLYCHK, has been developed over a decade to provide experimentalists fast and simple but reasonable predictions of atomic properties of plasmas. For a given plasma condition, it provides charge state distributions and spectroscopic properties, which have been extensively used for experimental design and data analysis and currently available through NIST web site. In recent years, highly transient and non-equilibrium plasmas have been created with X-ray free electron lasers (XFEL). As high intensity x-rays interact with matter, the inner-shell electrons are ionized and Auger electrons and photo electrons are generated. With time, electrons participate in the ionization processes and collisional ionization by these electrons dominates photoionization as electron density increases. To study highly complex XFEL produced plasmas, SCFLY, an extended version of FLYCHK code has been used. The code accepts the time-dependent history of x-ray energy and intensity to compute population distribution and ionization distribution self-consistently with electron temperature and density assuming an instantaneous equilibration. The model and its applications to XFEL experiments will be presented as well as its limitations.

  19. Observation of antiferromagnetic correlations in the Hubbard model with ultracold atoms.

    PubMed

    Hart, Russell A; Duarte, Pedro M; Yang, Tsung-Lin; Liu, Xinxing; Paiva, Thereza; Khatami, Ehsan; Scalettar, Richard T; Trivedi, Nandini; Huse, David A; Hulet, Randall G

    2015-03-12

    Ultracold atoms in optical lattices have great potential to contribute to a better understanding of some of the most important issues in many-body physics, such as high-temperature superconductivity. The Hubbard model--a simplified representation of fermions moving on a periodic lattice--is thought to describe the essential details of copper oxide superconductivity. This model describes many of the features shared by the copper oxides, including an interaction-driven Mott insulating state and an antiferromagnetic (AFM) state. Optical lattices filled with a two-spin-component Fermi gas of ultracold atoms can faithfully realize the Hubbard model with readily tunable parameters, and thus provide a platform for the systematic exploration of its phase diagram. Realization of strongly correlated phases, however, has been hindered by the need to cool the atoms to temperatures as low as the magnetic exchange energy, and also by the lack of reliable thermometry. Here we demonstrate spin-sensitive Bragg scattering of light to measure AFM spin correlations in a realization of the three-dimensional Hubbard model at temperatures down to 1.4 times that of the AFM phase transition. This temperature regime is beyond the range of validity of a simple high-temperature series expansion, which brings our experiment close to the limit of the capabilities of current numerical techniques, particularly at metallic densities. We reach these low temperatures using a compensated optical lattice technique, in which the confinement of each lattice beam is compensated by a blue-detuned laser beam. The temperature of the atoms in the lattice is deduced by comparing the light scattering to determinant quantum Monte Carlo simulations and numerical linked-cluster expansion calculations. Further refinement of the compensated lattice may produce even lower temperatures which, along with light scattering thermometry, would open avenues for producing and characterizing other novel quantum states of

  20. Parameter space of the Rulkov chaotic neuron model

    NASA Astrophysics Data System (ADS)

    Wang, Caixia; Cao, Hongjun

    2014-06-01

    The parameter space of the two dimensional Rulkov chaotic neuron model is taken into account by using the qualitative analysis, the co-dimension 2 bifurcation, the center manifold theorem, and the normal form. The goal is intended to clarify analytically different dynamics and firing regimes of a single neuron in a two dimensional parameter space. Our research demonstrates the origin that there exist very rich nonlinear dynamics and complex biological firing regimes lies in different domains and their boundary curves in the two dimensional parameter plane. We present the parameter domains of fixed points, the saddle-node bifurcation, the supercritical/subcritical Neimark-Sacker bifurcation, stability conditions of non hyperbolic fixed points and quasiperiodic solutions. Based on these parameter domains, it is easy to know that the Rulkov chaotic neuron model can produce what kinds of firing regimes as well as their transition mechanisms. These results are very useful for building-up a large-scale neuron network with different biological functional roles and cognitive activities, especially in establishing some specific neuron network models of neurological diseases.

  1. Modelling Biophysical Parameters of Maize Using Landsat 8 Time Series

    NASA Astrophysics Data System (ADS)

    Dahms, Thorsten; Seissiger, Sylvia; Conrad, Christopher; Borg, Erik

    2016-06-01

    Open and free access to multi-frequent high-resolution data (e.g. Sentinel - 2) will fortify agricultural applications based on satellite data. The temporal and spatial resolution of these remote sensing datasets directly affects the applicability of remote sensing methods, for instance a robust retrieving of biophysical parameters over the entire growing season with very high geometric resolution. In this study we use machine learning methods to predict biophysical parameters, namely the fraction of absorbed photosynthetic radiation (FPAR), the leaf area index (LAI) and the chlorophyll content, from high resolution remote sensing. 30 Landsat 8 OLI scenes were available in our study region in Mecklenburg-Western Pomerania, Germany. In-situ data were weekly to bi-weekly collected on 18 maize plots throughout the summer season 2015. The study aims at an optimized prediction of biophysical parameters and the identification of the best explaining spectral bands and vegetation indices. For this purpose, we used the entire in-situ dataset from 24.03.2015 to 15.10.2015. Random forest and conditional inference forests were used because of their explicit strong exploratory and predictive character. Variable importance measures allowed for analysing the relation between the biophysical parameters with respect to the spectral response, and the performance of the two approaches over the plant stock evolvement. Classical random forest regression outreached the performance of conditional inference forests, in particular when modelling the biophysical parameters over the entire growing period. For example, modelling biophysical parameters of maize for the entire vegetation period using random forests yielded: FPAR: R² = 0.85; RMSE = 0.11; LAI: R² = 0.64; RMSE = 0.9 and chlorophyll content (SPAD): R² = 0.80; RMSE=4.9. Our results demonstrate the great potential in using machine-learning methods for the interpretation of long-term multi-frequent remote sensing datasets to model

  2. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties.

    PubMed

    Beerepoot, Maarten T P; Steindal, Arnfinn Hykkerud; List, Nanna Holmgaard; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2016-04-12

    We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use of averaged parameters reduces the computational cost to obtain the embedding potential, which can otherwise be a rate-limiting step in calculations involving large environments. The parameters are evaluated by analyzing the quality of the resulting molecular electrostatic potentials with respect to full QM potentials. We show that a combination of geometry-specific parameters for solvent molecules close to the QM region and averaged parameters for solvent molecules further away allows for efficient polarizable embedding multiscale modeling without compromising the accuracy. The results are promising for the development of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable. PMID:26938368

  3. Four-component united-atom model of bitumen.

    PubMed

    Hansen, J S; Lemarchand, Claire A; Nielsen, Erik; Dyre, Jeppe C; Schrøder, Thomas

    2013-03-01

    We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear modulus are evaluated, showing a viscous response at frequencies below 100 MHz. The model predictions of viscosity and diffusivities are compared to experimental data, giving reasonable agreement. The model shows that the asphaltene, resin, and resinous oil tend to form nano-aggregates. The characteristic dynamical relaxation time of these aggregates is larger than that of the homogeneously distributed parts of the system, leading to strong dynamical heterogeneity. PMID:23485314

  4. Four-component united-atom model of bitumen

    NASA Astrophysics Data System (ADS)

    Hansen, J. S.; Lemarchand, Claire A.; Nielsen, Erik; Dyre, Jeppe C.; Schrøder, Thomas

    2013-03-01

    We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear modulus are evaluated, showing a viscous response at frequencies below 100 MHz. The model predictions of viscosity and diffusivities are compared to experimental data, giving reasonable agreement. The model shows that the asphaltene, resin, and resinous oil tend to form nano-aggregates. The characteristic dynamical relaxation time of these aggregates is larger than that of the homogeneously distributed parts of the system, leading to strong dynamical heterogeneity.

  5. A Hamiltonian Model of Generator With AVR and PSS Parameters*

    NASA Astrophysics Data System (ADS)

    Qian, Jing.; Zeng, Yun.; Zhang, Lixiang.; Xu, Tianmao.

    Take the typical thyristor excitation system including the automatic voltage regulator (AVR) and the power system stabilizer (PSS) as an example, the supply rate of AVR and PSS branch are selected as the energy function of controller, and that is added to the Hamiltonian function of the generator to compose the total energy function. By proper transformation, the standard form of the Hamiltonian model of the generator including AVR and PSS is derived. The structure matrix and damping matrix of the model include feature parameters of AVR and PSS, which gives a foundation to study the interaction mechanism of parameters between AVR, PSS and the generator. Finally, the structural relationships and interactions of the system model are studied, the results show that the relationship of structure and damping characteristic reflected by model consistent with practical system.

  6. Prediction of interest rate using CKLS model with stochastic parameters

    SciTech Connect

    Ying, Khor Chia; Hin, Pooi Ah

    2014-06-19

    The Chan, Karolyi, Longstaff and Sanders (CKLS) model is a popular one-factor model for describing the spot interest rates. In this paper, the four parameters in the CKLS model are regarded as stochastic. The parameter vector φ{sup (j)} of four parameters at the (J+n)-th time point is estimated by the j-th window which is defined as the set consisting of the observed interest rates at the j′-th time point where j≤j′≤j+n. To model the variation of φ{sup (j)}, we assume that φ{sup (j)} depends on φ{sup (j−m)}, φ{sup (j−m+1)},…, φ{sup (j−1)} and the interest rate r{sub j+n} at the (j+n)-th time point via a four-dimensional conditional distribution which is derived from a [4(m+1)+1]-dimensional power-normal distribution. Treating the (j+n)-th time point as the present time point, we find a prediction interval for the future value r{sub j+n+1} of the interest rate at the next time point when the value r{sub j+n} of the interest rate is given. From the above four-dimensional conditional distribution, we also find a prediction interval for the future interest rate r{sub j+n+d} at the next d-th (d≥2) time point. The prediction intervals based on the CKLS model with stochastic parameters are found to have better ability of covering the observed future interest rates when compared with those based on the model with fixed parameters.

  7. Prediction of interest rate using CKLS model with stochastic parameters

    NASA Astrophysics Data System (ADS)

    Ying, Khor Chia; Hin, Pooi Ah

    2014-06-01

    The Chan, Karolyi, Longstaff and Sanders (CKLS) model is a popular one-factor model for describing the spot interest rates. In this paper, the four parameters in the CKLS model are regarded as stochastic. The parameter vector φ(j) of four parameters at the (J+n)-th time point is estimated by the j-th window which is defined as the set consisting of the observed interest rates at the j'-th time point where j≤j'≤j+n. To model the variation of φ(j), we assume that φ(j) depends on φ(j-m), φ(j-m+1),…, φ(j-1) and the interest rate rj+n at the (j+n)-th time point via a four-dimensional conditional distribution which is derived from a [4(m+1)+1]-dimensional power-normal distribution. Treating the (j+n)-th time point as the present time point, we find a prediction interval for the future value rj+n+1 of the interest rate at the next time point when the value rj+n of the interest rate is given. From the above four-dimensional conditional distribution, we also find a prediction interval for the future interest rate rj+n+d at the next d-th (d≥2) time point. The prediction intervals based on the CKLS model with stochastic parameters are found to have better ability of covering the observed future interest rates when compared with those based on the model with fixed parameters.

  8. Atmosphere models and the determination of stellar parameters

    NASA Astrophysics Data System (ADS)

    Martins, F.

    2014-11-01

    We present the basic concepts necessary to build atmosphere models for any type of star. We then illustrate how atmosphere models can be used to determine stellar parameters. We focus on the effects of line-blanketing for hot stars, and on non-LTE and three dimensional effects for cool stars. We illustrate the impact of these effects on the determination of the ages of stars from the HR diagram.

  9. Parabolic problems with parameters arising in evolution model for phytromediation

    NASA Astrophysics Data System (ADS)

    Sahmurova, Aida; Shakhmurov, Veli

    2012-12-01

    The past few decades, efforts have been made to clean sites polluted by heavy metals as chromium. One of the new innovative methods of eradicating metals from soil is phytoremediation. This uses plants to pull metals from the soil through the roots. This work develops a system of differential equations with parameters to model the plant metal interaction of phytoremediation (see [1]).

  10. Long wave infrared polarimetric model: theory, measurements and parameters

    NASA Astrophysics Data System (ADS)

    Wellems, David; Ortega, Steve; Bowers, David; Boger, Jim; Fetrow, Matthew

    2006-10-01

    Material parameters, which include the complex index of refraction, (n,k), and surface roughness, are needed to determine passive long wave infrared (LWIR) polarimetric radiance. A single scatter microfacet bi-direction reflectance distribution function (BRDF) is central to the energy conserving (EC) model which determines emitted and reflected polarized surface radiance. Model predictions are compared to LWIR polarimetric data. An ellipsometry approach is described for finding an effective complex index of refraction or (n,k) averaged over the 8.5-9.5 µm wavelength range. The reflected S3/S2 ratios, where S2 and S3 are components of the Stokes (Born and Wolf 1975 Principles of Optics (London: Pergamon) p 30) vector, are used to determine (n,k). An imaging polarimeter with a rotating retarder is utilized to measure the Stokes vector. Effective (n,k) and two EC optical roughness parameters are presented for roughened glass and several unprepared, typical outdoor materials including metals and paints. A two parameter slope distribution function is introduced which is more flexible in modelling the source reflected intensity profiles or BRDF data than one parameter Cauchy or Gaussian distributions (Jordan et al 1996 Appl. Opt. 35 3585-90 Priest and Meier 2002 Opt. Eng. 41 992). The glass results show that the (n,k) needed to model polarimetric emission and scatter differ from that for a smooth surface and that surface roughness reduces the degree of linear polarization.

  11. A Fully Conditional Estimation Procedure for Rasch Model Parameters.

    ERIC Educational Resources Information Center

    Choppin, Bruce

    A strategy for overcoming problems with the Rasch model's inability to handle missing data involves a pairwise algorithm which manipulates the data matrix to separate out the information needed for the estimation of item difficulty parameters in a test. The method of estimation compares two or three items at a time, separating out the ability…

  12. Investigation of land use effects on Nash model parameters

    NASA Astrophysics Data System (ADS)

    Niazi, Faegheh; Fakheri Fard, Ahmad; Nourani, Vahid; Goodrich, David; Gupta, Hoshin

    2015-04-01

    Flood forecasting is of great importance in hydrologic planning, hydraulic structure design, water resources management and sustainable designs like flood control and management. Nash's instantaneous unit hydrograph is frequently used for simulating hydrological response in natural watersheds. Urban hydrology is gaining more attention due to population increases and associated construction escalation. Rapid development of urban areas affects the hydrologic processes of watersheds by decreasing soil permeability, flood base flow, lag time and increase in flood volume, peak runoff rates and flood frequency. In this study the influence of urbanization on the significant parameters of the Nash model have been investigated. These parameters were calculated using three popular methods (i.e. moment, root mean square error and random sampling data generation), in a small watershed consisting of one natural sub-watershed which drains into a residentially developed sub-watershed in the city of Sierra Vista, Arizona. The results indicated that for all three methods, the lag time, which is product of Nash parameters "K" and "n", in the natural sub-watershed is greater than the developed one. This logically implies more storage and/or attenuation in the natural sub-watershed. The median K and n parameters derived from the three methods using calibration events were tested via a set of verification events. The results indicated that all the three method have acceptable accuracy in hydrograph simulation. The CDF curves and histograms of the parameters clearly show the difference of the Nash parameter values between the natural and developed sub-watersheds. Some specific upper and lower percentile values of the median of the generated parameters (i.e. 10, 20 and 30 %) were analyzed to future investigates the derived parameters. The model was sensitive to variations in the value of the uncertain K and n parameter. Changes in n are smaller than K in both sub-watersheds indicating

  13. Integrating microbial diversity in soil carbon dynamic models parameters

    NASA Astrophysics Data System (ADS)

    Louis, Benjamin; Menasseri-Aubry, Safya; Leterme, Philippe; Maron, Pierre-Alain; Viaud, Valérie

    2015-04-01

    Faced with the numerous concerns about soil carbon dynamic, a large quantity of carbon dynamic models has been developed during the last century. These models are mainly in the form of deterministic compartment models with carbon fluxes between compartments represented by ordinary differential equations. Nowadays, lots of them consider the microbial biomass as a compartment of the soil organic matter (carbon quantity). But the amount of microbial carbon is rarely used in the differential equations of the models as a limiting factor. Additionally, microbial diversity and community composition are mostly missing, although last advances in soil microbial analytical methods during the two past decades have shown that these characteristics play also a significant role in soil carbon dynamic. As soil microorganisms are essential drivers of soil carbon dynamic, the question about explicitly integrating their role have become a key issue in soil carbon dynamic models development. Some interesting attempts can be found and are dominated by the incorporation of several compartments of different groups of microbial biomass in terms of functional traits and/or biogeochemical compositions to integrate microbial diversity. However, these models are basically heuristic models in the sense that they are used to test hypotheses through simulations. They have rarely been confronted to real data and thus cannot be used to predict realistic situations. The objective of this work was to empirically integrate microbial diversity in a simple model of carbon dynamic through statistical modelling of the model parameters. This work is based on available experimental results coming from a French National Research Agency program called DIMIMOS. Briefly, 13C-labelled wheat residue has been incorporated into soils with different pedological characteristics and land use history. Then, the soils have been incubated during 104 days and labelled and non-labelled CO2 fluxes have been measured at ten

  14. Inhalation Exposure Input Parameters for the Biosphere Model

    SciTech Connect

    M. A. Wasiolek

    2003-09-24

    This analysis is one of the nine reports that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN) biosphere model. The ''Biosphere Model Report'' (BSC 2003a) describes in detail the conceptual model as well as the mathematical model and its input parameters. This report documents a set of input parameters for the biosphere model, and supports the use of the model to develop biosphere dose conversion factors (BDCFs). The biosphere model is one of a series of process models supporting the Total System Performance Assessment (TSPA) for a Yucca Mountain repository. This report, ''Inhalation Exposure Input Parameters for the Biosphere Model'', is one of the five reports that develop input parameters for the biosphere model. A graphical representation of the documentation hierarchy for the ERMYN is presented in Figure 1-1. This figure shows the interrelationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the plan for development of the biosphere abstraction products for TSPA, as identified in the ''Technical Work Plan: for Biosphere Modeling and Expert Support'' (BSC 2003b). It should be noted that some documents identified in Figure 1-1 may be under development at the time this report is issued and therefore not available at that time. This figure is included to provide an understanding of how this analysis report contributes to biosphere modeling in support of the license application, and is not intended to imply that access to the listed documents is required to understand the contents of this analysis report. This analysis report defines and justifies values of mass loading, which is the total mass concentration of resuspended particles (e.g., dust, ash) in a volume of air. Measurements of mass loading are used in the air submodel of ERMYN to calculate concentrations of radionuclides in air surrounding crops and concentrations in air inhaled by a receptor. Concentrations in air to which the

  15. High speed parameter estimation for a homogenized energy model

    NASA Astrophysics Data System (ADS)

    Ernstberger, Jon M.

    Industrial, commercial, military, biomedical, and civilian uses of smart materials are increasingly investigated for high performance applications. These compounds couple applied field or thermal energy to mechanical forces that are generated within the material. The devices utilizing these compounds are often much smaller than their traditional counterparts and provide greater design capabilities and energy efficiency. The relations that couple field and mechanical energies are often hysteretic and nonlinear. To accurately control devices employing these compounds, models must quantify these effects. Further, since these compounds exhibit environment-dependent behavior, the models must be robust for accurate actuator quantification. In this dissertation, we investigate the construction of models that characterize these internal mechanisms and that manifest themselves in material deformation in a hysteretic fashion. Results of previously-presented model formulations are given. New techniques for generating model components are presented which reduce the computational load for parameter estimations. The use of various deterministic and stochastic search algorithms for parameter estimation are discussed with strengths and weaknesses of each examined. New end-user graphical tools for properly initiating the parameter estimation are also presented. Finally, results from model fits to data from ferroelectric---e.g., Lead Zirconate Titanate (PZT)---and ferromagnetic---e.g., Terfenol-D---materials are presented.

  16. Effect of atomic parameters on determination of aluminium abundance in atmospheres of late-type stars

    NASA Astrophysics Data System (ADS)

    Menzhevitski, V. S.; Shimanskaya, N. N.; Shimansky, V. V.; Kudryavtsev, D. O.

    2014-04-01

    We study the effect of the photoionization cross sections for the ground state of Al I on the inferred aluminium abundance in stellar atmospheres. We match the theoretical and observed line profiles of the resonance λλ 3944.01, 3961.52 Å and subordinate λλ 6696.03, 6698.68 Å doublets in high-resolution spectra of the metal-poor solar-type stars HD22879 and HD201889. We determine the parameters of these stars from their photometric and spectroscopic data. Our computations show that the profiles can be matched and a single aluminium abundance inferred simultaneously from both groups of spectral lines only with low photoionization cross sections (about 10-12 Mb). Larger cross sections (about 58-65 Mb) make such fits impossible. We therefore conclude that small photoionization cross sections should be preferred for the determination of aluminium abundances in metal-poor stars. We redetermine the aluminium abundances in the atmospheres of halo stars. The resulting abundances prove to be lower by 0.1-0.15 dex than our earlier determinations which does not affect the conclusions based on our earlier estimates. In particular, the NLTE [Al/Fe]-[Fe/H] dependence, on the whole, agrees only qualitatively with the results of theoretical predictions. Therefore further refinement of the theory of nuclear synthesis of aluminium in the process of the chemical evolution of the Galaxy remains a task of current importance.

  17. Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by hydrogen atoms.

    PubMed

    Paraskevas, Paschalis D; Sabbe, Maarten K; Reyniers, Marie-Françoise; Papayannakos, Nikos G; Marin, Guy B

    2014-10-01

    Hydrogen-abstraction reactions play a significant role in thermal biomass conversion processes, as well as regular gasification, pyrolysis, or combustion. In this work, a group additivity model is constructed that allows prediction of reaction rates and Arrhenius parameters of hydrogen abstractions by hydrogen atoms from alcohols, ethers, esters, peroxides, ketones, aldehydes, acids, and diketones in a broad temperature range (300-2000 K). A training set of 60 reactions was developed with rate coefficients and Arrhenius parameters calculated by the CBS-QB3 method in the high-pressure limit with tunneling corrections using Eckart tunneling coefficients. From this set of reactions, 15 group additive values were derived for the forward and the reverse reaction, 4 referring to primary and 11 to secondary contributions. The accuracy of the model is validated upon an ab initio and an experimental validation set of 19 and 21 reaction rates, respectively, showing that reaction rates can be predicted with a mean factor of deviation of 2 for the ab initio and 3 for the experimental values. Hence, this work illustrates that the developed group additive model can be reliably applied for the accurate prediction of kinetics of α-hydrogen abstractions by hydrogen atoms from a broad range of oxygenates. PMID:25209711

  18. Monte Carlo modeling of atomic oxygen attack of polymers with protective coatings on LDEF

    NASA Technical Reports Server (NTRS)

    Banks, Bruce A.; Degroh, Kim K.; Auer, Bruce M.; Gebauer, Linda; Edwards, Jonathan L.

    1993-01-01

    Characterization of the behavior of atomic oxygen interaction with materials on the Long Duration Exposure Facility (LDEF) assists in understanding of the mechanisms involved. Thus the reliability of predicting in-space durability of materials based on ground laboratory testing should be improved. A computational model which simulates atomic oxygen interaction with protected polymers was developed using Monte Carlo techniques. Through the use of an assumed mechanistic behavior of atomic oxygen interaction based on in-space atomic oxygen erosion of unprotected polymers and ground laboratory atomic oxygen interaction with protected polymers, prediction of atomic oxygen interaction with protected polymers on LDEF was accomplished. However, the results of these predictions are not consistent with the observed LDEF results at defect sites in protected polymers. Improved agreement between observed LDEF results and predicted Monte Carlo modeling can be achieved by modifying of the atomic oxygen interactive assumptions used in the model. LDEF atomic oxygen undercutting results, modeling assumptions, and implications are presented.

  19. Improving a regional model using reduced complexity and parameter estimation

    USGS Publications Warehouse

    Kelson, Victor A.; Hunt, Randall J.; Haitjema, Henk M.

    2002-01-01

    The availability of powerful desktop computers and graphical user interfaces for ground water flow models makes possible the construction of ever more complex models. A proposed copper-zinc sulfide mine in northern Wisconsin offers a unique case in which the same hydrologic system has been modeled using a variety of techniques covering a wide range of sophistication and complexity. Early in the permitting process, simple numerical models were used to evaluate the necessary amount of water to be pumped from the mine, reductions in streamflow, and the drawdowns in the regional aquifer. More complex models have subsequently been used in an attempt to refine the predictions. Even after so much modeling effort, questions regarding the accuracy and reliability of the predictions remain. We have performed a new analysis of the proposed mine using the two-dimensional analytic element code GFLOW coupled with the nonlinear parameter estimation code UCODE. The new model is parsimonious, containing fewer than 10 parameters, and covers a region several times larger in areal extent than any of the previous models. The model demonstrates the suitability of analytic element codes for use with parameter estimation codes. The simplified model results are similar to the more complex models; predicted mine inflows and UCODE-derived 95% confidence intervals are consistent with the previous predictions. More important, the large areal extent of the model allowed us to examine hydrological features not included in the previous models, resulting in new insights about the effects that far-field boundary conditions can have on near-field model calibration and parameterization. In this case, the addition of surface water runoff into a lake in the headwaters of a stream while holding recharge constant moved a regional ground watershed divide and resulted in some of the added water being captured by the adjoining basin. Finally, a simple analytical solution was used to clarify the GFLOW model

  20. Assessment of Model Parameters Interdependency of a Conceptual Rainfall-Runoff Model

    NASA Astrophysics Data System (ADS)

    Das, T.; Bárdossy, A.; Zehe, E.

    2006-12-01

    Conceptual rainfall-runoff models are widely used tools in hydrology. Contrary to more complex physically- based distributed models, the required input data are readily available for most applications in the world. In addition to their modest data requirement, conceptual models are usually simple and relatively easy to apply. However, for partly or fully conceptual models, some parameters cannot be considered as physically measured quantities and thus have to be estimated on the basis of the available data and information. However, in the range of input data, it is often not possible to find one unique parameter set, i.e. a number of parameter sets can lead to similar model results (known as equifinality). Nevertheless, the model parameter sets which lead to equally good model performance may have interesting internal structures. The issue of equifinality following the internal model structures was investigated in this paper using two examples. The first example is one which uses a simple two parameter sediment transport model in a river. A large number of parameter pairs was generated randomly. The results indicated that they both can be taken from a wide interval of possible values which might lead to satisfactory model performance. However, a well structured set is obtained if one investigates the set of parameters as pairs. The second example was given by using model parameters of the modified HBV conceptual rainfall-runoff model. One hundred independent calibration runs for the HBV model were carried out. These runs were done using the automatic calibration procedure based on the simulated optimization algorithm; each run using a different, randomly selected initial seed value required for the calibration algorithm. No explicit dependence between the parameters was considered. The results demonstrated that parameters of rainfall-runoff models often can not be identified as individual values. A large set of possible parameters can lead to a similar model

  1. Parameter Calibration of Mini-LEO Hill Slope Model

    NASA Astrophysics Data System (ADS)

    Siegel, H.

    2015-12-01

    The mini-LEO hill slope, located at Biosphere 2, is a small-scale catchment model that is used to study the ways landscapes change in response to biological, chemical, and hydrological processes. Previous experiments have shown that soil heterogeneity can develop as a result of groundwater flow; changing the characteristics of the landscape. To determine whether or not flow has caused heterogeneity within the mini-LEO hill slope, numerical models were used to simulate the observed seepage flow, water table height, and storativity. To begin a numerical model of the hill slope was created using CATchment Hydrology (CATHY). The model was then brought to an initial steady state by applying a rainfall event of 5mm/day for 180 days. Then a specific rainfall experiment of alternating intensities was applied to the model. Next, a parameter calibration was conducted, to fit the model to the observed data, by changing soil parameters individually. The parameters of the best fitting calibration were taken to be the most representative of those present within the mini-LEO hill slope. Our model concluded that heterogeneities had indeed arisen as a result of the rainfall event, resulting in a lower hydraulic conductivity downslope. The lower hydraulic conductivity downslope in turn caused in an increased storage of water and a decrease in seepage flow compared to homogeneous models. This shows that the hydraulic processes acting within a landscape can change the very characteristics of the landscape itself, namely the permeability and conductivity of the soil. In the future results from the excavation of soil in mini-LEO can be compared to the models results to improve the model and validate its findings.

  2. Soil-Related Input Parameters for the Biosphere Model

    SciTech Connect

    A. J. Smith

    2004-09-09

    This report presents one of the analyses that support the Environmental Radiation Model for Yucca Mountain Nevada (ERMYN). The ''Biosphere Model Report'' (BSC 2004 [DIRS 169460]) describes the details of the conceptual model as well as the mathematical model and the required input parameters. The biosphere model is one of a series of process models supporting the postclosure Total System Performance Assessment (TSPA) for the Yucca Mountain repository. A schematic representation of the documentation flow for the Biosphere input to TSPA is presented in Figure 1-1. This figure shows the evolutionary relationships among the products (i.e., analysis and model reports) developed for biosphere modeling, and the biosphere abstraction products for TSPA, as identified in the ''Technical Work Plan for Biosphere Modeling and Expert Support'' (TWP) (BSC 2004 [DIRS 169573]). This figure is included to provide an understanding of how this analysis report contributes to biosphere modeling in support of the license application, and is not intended to imply that access to the listed documents is required to understand the contents of this report. This report, ''Soil-Related Input Parameters for the Biosphere Model'', is one of the five analysis reports that develop input parameters for use in the ERMYN model. This report is the source documentation for the six biosphere parameters identified in Table 1-1. The purpose of this analysis was to develop the biosphere model parameters associated with the accumulation and depletion of radionuclides in the soil. These parameters support the calculation of radionuclide concentrations in soil from on-going irrigation or ash deposition and, as a direct consequence, radionuclide concentration in other environmental media that are affected by radionuclide concentrations in soil. The analysis was performed in accordance with the TWP (BSC 2004 [DIRS 169573]) where the governing procedure was defined as AP-SIII.9Q, ''Scientific Analyses''. This

  3. Space geodetic techniques for global modeling of ionospheric peak parameters

    NASA Astrophysics Data System (ADS)

    Alizadeh, M. Mahdi; Schuh, Harald; Schmidt, Michael

    The rapid development of new technological systems for navigation, telecommunication, and space missions which transmit signals through the Earth’s upper atmosphere - the ionosphere - makes the necessity of precise, reliable and near real-time models of the ionospheric parameters more crucial. In the last decades space geodetic techniques have turned into a capable tool for measuring ionospheric parameters in terms of Total Electron Content (TEC) or the electron density. Among these systems, the current space geodetic techniques, such as Global Navigation Satellite Systems (GNSS), Low Earth Orbiting (LEO) satellites, satellite altimetry missions, and others have found several applications in a broad range of commercial and scientific fields. This paper aims at the development of a three-dimensional integrated model of the ionosphere, by using various space geodetic techniques and applying a combination procedure for computation of the global model of electron density. In order to model ionosphere in 3D, electron density is represented as a function of maximum electron density (NmF2), and its corresponding height (hmF2). NmF2 and hmF2 are then modeled in longitude, latitude, and height using two sets of spherical harmonic expansions with degree and order 15. To perform the estimation, GNSS input data are simulated in such a way that the true position of the satellites are detected and used, but the STEC values are obtained through a simulation procedure, using the IGS VTEC maps. After simulating the input data, the a priori values required for the estimation procedure are calculated using the IRI-2012 model and also by applying the ray-tracing technique. The estimated results are compared with F2-peak parameters derived from the IRI model to assess the least-square estimation procedure and moreover, to validate the developed maps, the results are compared with the raw F2-peak parameters derived from the Formosat-3/Cosmic data.

  4. Realistic uncertainties on Hapke model parameters from photometric measurement

    NASA Astrophysics Data System (ADS)

    Schmidt, Frédéric; Fernando, Jennifer

    2015-11-01

    The single particle phase function describes the manner in which an average element of a granular material diffuses the light in the angular space usually with two parameters: the asymmetry parameter b describing the width of the scattering lobe and the backscattering fraction c describing the main direction of the scattering lobe. Hapke proposed a convenient and widely used analytical model to describe the spectro-photometry of granular materials. Using a compilation of the published data, Hapke (Hapke, B. [2012]. Icarus 221, 1079-1083) recently studied the relationship of b and c for natural examples and proposed the hockey stick relation (excluding b > 0.5 and c > 0.5). For the moment, there is no theoretical explanation for this relationship. One goal of this article is to study a possible bias due to the retrieval method. We expand here an innovative Bayesian inversion method in order to study into detail the uncertainties of retrieved parameters. On Emission Phase Function (EPF) data, we demonstrate that the uncertainties of the retrieved parameters follow the same hockey stick relation, suggesting that this relation is due to the fact that b and c are coupled parameters in the Hapke model instead of a natural phenomena. Nevertheless, the data used in the Hapke (Hapke, B. [2012]. Icarus 221, 1079-1083) compilation generally are full Bidirectional Reflectance Diffusion Function (BRDF) that are shown not to be subject to this artifact. Moreover, the Bayesian method is a good tool to test if the sampling geometry is sufficient to constrain the parameters (single scattering albedo, surface roughness, b, c , opposition effect). We performed sensitivity tests by mimicking various surface scattering properties and various single image-like/disk resolved image, EPF-like and BRDF-like geometric sampling conditions. The second goal of this article is to estimate the favorable geometric conditions for an accurate estimation of photometric parameters in order to provide

  5. Model and parameter uncertainty in IDF relationships under climate change

    NASA Astrophysics Data System (ADS)

    Chandra, Rupa; Saha, Ujjwal; Mujumdar, P. P.

    2015-05-01

    Quantifying distributional behavior of extreme events is crucial in hydrologic designs. Intensity Duration Frequency (IDF) relationships are used extensively in engineering especially in urban hydrology, to obtain return level of extreme rainfall event for a specified return period and duration. Major sources of uncertainty in the IDF relationships are due to insufficient quantity and quality of data leading to parameter uncertainty due to the distribution fitted to the data and uncertainty as a result of using multiple GCMs. It is important to study these uncertainties and propagate them to future for accurate assessment of return levels for future. The objective of this study is to quantify the uncertainties arising from parameters of the distribution fitted to data and the multiple GCM models using Bayesian approach. Posterior distribution of parameters is obtained from Bayes rule and the parameters are transformed to obtain return levels for a specified return period. Markov Chain Monte Carlo (MCMC) method using Metropolis Hastings algorithm is used to obtain the posterior distribution of parameters. Twenty six CMIP5 GCMs along with four RCP scenarios are considered for studying the effects of climate change and to obtain projected IDF relationships for the case study of Bangalore city in India. GCM uncertainty due to the use of multiple GCMs is treated using Reliability Ensemble Averaging (REA) technique along with the parameter uncertainty. Scale invariance theory is employed for obtaining short duration return levels from daily data. It is observed that the uncertainty in short duration rainfall return levels is high when compared to the longer durations. Further it is observed that parameter uncertainty is large compared to the model uncertainty.

  6. Mass balance model parameter transferability on a tropical glacier

    NASA Astrophysics Data System (ADS)

    Gurgiser, Wolfgang; Mölg, Thomas; Nicholson, Lindsey; Kaser, Georg

    2013-04-01

    The mass balance and melt water production of glaciers is of particular interest in the Peruvian Andes where glacier melt water has markedly increased water supply during the pronounced dry seasons in recent decades. However, the melt water contribution from glaciers is projected to decrease with appreciable negative impacts on the local society within the coming decades. Understanding mass balance processes on tropical glaciers is a prerequisite for modeling present and future glacier runoff. As a first step towards this aim we applied a process-based surface mass balance model in order to calculate observed ablation at two stakes in the ablation zone of Shallap Glacier (4800 m a.s.l., 9°S) in the Cordillera Blanca, Peru. Under the tropical climate, the snow line migrates very frequently across most of the ablation zone all year round causing large temporal and spatial variations of glacier surface conditions and related ablation. Consequently, pronounced differences between the two chosen stakes and the two years were observed. Hourly records of temperature, humidity, wind speed, short wave incoming radiation, and precipitation are available from an automatic weather station (AWS) on the moraine near the glacier for the hydrological years 2006/07 and 2007/08 while stake readings are available at intervals of between 14 to 64 days. To optimize model parameters, we used 1000 model simulations in which the most sensitive model parameters were varied randomly within their physically meaningful ranges. The modeled surface height change was evaluated against the two stake locations in the lower ablation zone (SH11, 4760m) and in the upper ablation zone (SH22, 4816m), respectively. The optimal parameter set for each point achieved good model skill but if we transfer the best parameter combination from one stake site to the other stake site model errors increases significantly. The same happens if we optimize the model parameters for each year individually and transfer

  7. Improving the transferability of hydrological model parameters under changing conditions

    NASA Astrophysics Data System (ADS)

    Huang, Yingchun; Bárdossy, András

    2014-05-01

    Hydrological models are widely utilized to describe catchment behaviors with observed hydro-meteorological data. Hydrological process may be considered as non-stationary under the changing climate and land use conditions. An applicable hydrological model should be able to capture the essential features of the target catchment and therefore be transferable to different conditions. At present, many model applications based on the stationary assumptions are not sufficient for predicting further changes or time variability. The aim of this study is to explore new model calibration methods in order to improve the transferability of model parameters. To cope with the instability of model parameters calibrated on catchments in non-stationary conditions, we investigate the idea of simultaneously calibration on streamflow records for the period with dissimilar climate characteristics. In additional, a weather based weighting function is implemented to adjust the calibration period to future trends. For regions with limited data and ungauged basins, the common calibration was applied by using information from similar catchments. Result shows the model performance and transfer quantity could be well improved via common calibration. This model calibration approach will be used to enhance regional water management and flood forecasting capabilities.

  8. Estimating demographic parameters using hidden process dynamic models.

    PubMed

    Gimenez, Olivier; Lebreton, Jean-Dominique; Gaillard, Jean-Michel; Choquet, Rémi; Pradel, Roger

    2012-12-01

    Structured population models are widely used in plant and animal demographic studies to assess population dynamics. In matrix population models, populations are described with discrete classes of individuals (age, life history stage or size). To calibrate these models, longitudinal data are collected at the individual level to estimate demographic parameters. However, several sources of uncertainty can complicate parameter estimation, such as imperfect detection of individuals inherent to monitoring in the wild and uncertainty in assigning a state to an individual. Here, we show how recent statistical models can help overcome these issues. We focus on hidden process models that run two time series in parallel, one capturing the dynamics of the true states and the other consisting of observations arising from these underlying possibly unknown states. In a first case study, we illustrate hidden Markov models with an example of how to accommodate state uncertainty using Frequentist theory and maximum likelihood estimation. In a second case study, we illustrate state-space models with an example of how to estimate lifetime reproductive success despite imperfect detection, using a Bayesian framework and Markov Chain Monte Carlo simulation. Hidden process models are a promising tool as they allow population biologists to cope with process variation while simultaneously accounting for observation error. PMID:22373775

  9. Comparison of Cone Model Parameters for Halo Coronal Mass Ejections

    NASA Astrophysics Data System (ADS)

    Na, Hyeonock; Moon, Y.-J.; Jang, Soojeong; Lee, Kyoung-Sun; Kim, Hae-Yeon

    2013-11-01

    Halo coronal mass ejections (HCMEs) are a major cause of geomagnetic storms, hence their three-dimensional structures are important for space weather. We compare three cone models: an elliptical-cone model, an ice-cream-cone model, and an asymmetric-cone model. These models allow us to determine three-dimensional parameters of HCMEs such as radial speed, angular width, and the angle [ γ] between sky plane and cone axis. We compare these parameters obtained from three models using 62 HCMEs observed by SOHO/LASCO from 2001 to 2002. Then we obtain the root-mean-square (RMS) error between the highest measured projection speeds and their calculated projection speeds from the cone models. As a result, we find that the radial speeds obtained from the models are well correlated with one another ( R > 0.8). The correlation coefficients between angular widths range from 0.1 to 0.48 and those between γ-values range from -0.08 to 0.47, which is much smaller than expected. The reason may be the different assumptions and methods. The RMS errors between the highest measured projection speeds and the highest estimated projection speeds of the elliptical-cone model, the ice-cream-cone model, and the asymmetric-cone model are 376 km s-1, 169 km s-1, and 152 km s-1. We obtain the correlation coefficients between the location from the models and the flare location ( R > 0.45). Finally, we discuss strengths and weaknesses of these models in terms of space-weather application.

  10. Parameter identification in dynamical models of anaerobic waste water treatment.

    PubMed

    Müller, T G; Noykova, N; Gyllenberg, M; Timmer, J

    2002-01-01

    Biochemical reactions can often be formulated mathematically as ordinary differential equations. In the process of modeling, the main questions that arise are concerned with structural identifiability, parameter estimation and practical identifiability. To clarify these questions and the methods how to solve them, we analyze two different second order models for anaerobic waste water treatment processes using two data sets obtained from different experimental setups. In both experiments only biogas production rate was measured which complicates the analysis considerably. We show that proving structural identifiability of the mathematical models with currently used methods fails. Therefore, we introduce a new, general method based on the asymptotic behavior of the maximum likelihood estimator to show local structural identifiability. For parameter estimation we use the multiple shooting approach which is described. Additionally we show that the Hessian matrix approach to compute confidence intervals fails in our examples while a method based on Monte Carlo Simulation works well. PMID:11965253

  11. Multiple beam interference model for measuring parameters of a capillary.

    PubMed

    Xu, Qiwei; Tian, Wenjing; You, Zhihong; Xiao, Jinghua

    2015-08-01

    A multiple beam interference model based on the ray tracing method and interference theory is built to analyze the interference patterns of a capillary tube filled with a liquid. The relations between the angular widths of the interference fringes and the parameters of both the capillary and liquid are derived. Based on these relations, an approach is proposed to simultaneously determine four parameters of the capillary, i.e., the inner and outer radii of the capillary, the refractive indices of the liquid, and the wall material. PMID:26368114

  12. Inversion of canopy reflectance models for estimation of vegetation parameters

    NASA Technical Reports Server (NTRS)

    Goel, Narendra S.

    1987-01-01

    One of the keys to successful remote sensing of vegetation is to be able to estimate important agronomic parameters like leaf area index (LAI) and biomass (BM) from the bidirectional canopy reflectance (CR) data obtained by a space-shuttle or satellite borne sensor. One approach for such an estimation is through inversion of CR models which relate these parameters to CR. The feasibility of this approach was shown. The overall objective of the research carried out was to address heretofore uninvestigated but important fundamental issues, develop the inversion technique further, and delineate its strengths and limitations.

  13. Order parameter in complex dipolar structures: Microscopic modeling

    NASA Astrophysics Data System (ADS)

    Prosandeev, S.; Bellaiche, L.

    2008-02-01

    Microscopic models have been used to reveal the existence of an order parameter that is associated with many complex dipolar structures in magnets and ferroelectrics. This order parameter involves a double cross product of the local dipoles with their positions. It provides a measure of subtle microscopic features, such as the helicity of the two domains inherent to onion states, curvature of the dipolar pattern in flower states, or characteristics of sets of vortices with opposite chirality (e.g., distance between the vortex centers and/or the magnitude of their local dipoles).

  14. Considering Measurement Model Parameter Errors in Static and Dynamic Systems

    NASA Astrophysics Data System (ADS)

    Woodbury, Drew P.; Majji, Manoranjan; Junkins, John L.

    2011-07-01

    In static systems, state values are estimated using traditional least squares techniques based on a redundant set of measurements. Inaccuracies in measurement model parameter estimates can lead to significant errors in the state estimates. This paper describes a technique that considers these parameters in a modified least squares framework. It is also shown that this framework leads to the minimum variance solution. Both batch and sequential (recursive) least squares methods are described. One static system and one dynamic system are used as examples to show the benefits of the consider least squares methodology.

  15. Comparison between power-law rheological parameters of living cells in frequency and time domains measured by atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Takahashi, Ryosuke; Okajima, Takaharu

    2016-08-01

    We investigated how stress relaxation mapping is quantified compared with the force modulation mapping of confluent epithelial cells using atomic force microscopy (AFM). Using a multi-frequency AFM technique, we estimated the power-law rheological behaviors of cells simultaneously in time and frequency domains. When the power-law exponent α was low (<0.1), the α values were almost the same in time and frequency domains. On the other hand, we found that at the high values (α > 0.1), α in the time domain was underestimated relative to that in the frequency domain, and the difference increased with α, whereas the cell modulus was overestimated in the time domain. These results indicate that power-law rheological parameters estimated by stress relaxation are sensitive to lag time during initial indentation, which is inevitable in time-domain AFM experiments.

  16. Pursuing parameters for critical-density dark matter models

    NASA Astrophysics Data System (ADS)

    Liddle, Andrew R.; Lyth, David H.; Schaefer, R. K.; Shafi, Q.; Viana, Pedro T. P.

    1996-07-01

    We present an extensive comparison of models of structure formation with observations, based on linear and quasi-linear theory. We assume a critical matter density, and study both cold dark matter models and cold plus hot dark matter models. We explore a wide range of parameters, by varying the fraction of hot dark matter , the Hubble parameter h and the spectral index of density perturbations n, and allowing for the possibility of gravitational waves from inflation influencing large-angle microwave background anisotropies. New calculations are made of the transfer functions describing the linear power spectrum, with special emphasis on improving the accuracy on short scales where there are strong constraints. For assessing early object formation, the transfer functions are explicitly evaluated at the appropriate redshift. The observations considered are the four-year COBE observations of microwave background anisotropies, peculiar velocity flows, the galaxy correlation function, and the abundances of galaxy clusters, quasars and damped Lyman alpha systems. Each observation is interpreted in terms of the power spectrum filtered by a top-hat window function. We find that there remains a viable region of parameter space for critical-density models when all the dark matter is cold, though h must be less than 0.5 before any fit is found and n significantly below unity is preferred. Once a hot dark matter component is invoked, a wide parameter space is acceptable, including n 1. The allowed region is characterized by 0.35 and 0.60 n 1.25, at 95 per cent confidence on at least one piece of data. There is no useful lower bound on h, and for curious combinations of the other parameters it is possible to fit the data with h as high as 0.65.

  17. Multi-objective parameter optimization of common land model using adaptive surrogate modelling

    NASA Astrophysics Data System (ADS)

    Gong, W.; Duan, Q.; Li, J.; Wang, C.; Di, Z.; Dai, Y.; Ye, A.; Miao, C.

    2014-06-01

    Parameter specification usually has significant influence on the performance of land surface models (LSMs). However, estimating the parameters properly is a challenging task due to the following reasons: (1) LSMs usually have too many adjustable parameters (20-100 or even more), leading to the curse of dimensionality in the parameter input space; (2) LSMs usually have many output variables involving water/energy/carbon cycles, so that calibrating LSMs is actually a multi-objective optimization problem; (3) regional LSMs are expensive to run, while conventional multi-objective optimization methods needs a huge number of model runs (typically 105~106). It makes parameter optimization computationally prohibitive. An uncertainty qualification framework was developed to meet the aforementioned challenges: (1) use parameter screening to reduce the number of adjustable parameters; (2) use surrogate models to emulate the response of dynamic models to the variation of adjustable parameters; (3) use an adaptive strategy to promote the efficiency of surrogate modeling based optimization; (4) use a weighting function to transfer multi-objective optimization to single objective optimization. In this study, we demonstrate the uncertainty quantification framework on a single column case study of a land surface model - Common Land Model (CoLM) and evaluate the effectiveness and efficiency of the proposed framework. The result indicated that this framework can achieve optimal parameter set using totally 411 model runs, and worth to be extended to other large complex dynamic models, such as regional land surface models, atmospheric models and climate models.

  18. Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation

    NASA Astrophysics Data System (ADS)

    Bertolus, Marjorie; Freyss, Michel; Dorado, Boris; Martin, Guillaume; Hoang, Kiet; Maillard, Serge; Skorek, Richard; Garcia, Philippe; Valot, Carole; Chartier, Alain; Van Brutzel, Laurent; Fossati, Paul; Grimes, Robin W.; Parfitt, David C.; Bishop, Clare L.; Murphy, Samuel T.; Rushton, Michael J. D.; Staicu, Dragos; Yakub, Eugen; Nichenko, Sergii; Krack, Matthias; Devynck, Fabien; Ngayam-Happy, Raoul; Govers, Kevin; Deo, Chaitanya S.; Behera, Rakesh K.

    2015-07-01

    This article presents a synthesis of the investigations at the atomic scale of the transport properties of defects and fission gases in uranium dioxide, as well as of the transfer of results from the atomic scale to models at the mesoscopic scale, performed during the F-BRIDGE European project (2008-2012). We first present the mesoscale models used to investigate uranium oxide fuel under irradiation, and in particular the cluster dynamics and kinetic Monte Carlo methods employed to model the behaviour of defects and fission gases in UO2, as well as the parameters of these models. Second, we describe briefly the atomic scale methods employed, i.e. electronic structure calculations and empirical potential methods. Then, we show the results of the calculation of the data necessary for the mesoscale models using these atomic scale methods. Finally, we summarise the links built between the atomic and mesoscopic scale by listing the data calculated at the atomic scale which are to be used as input in mesoscale modelling. Despite specific difficulties in the description of fuel materials, the results obtained in F-BRIDGE show that atomic scale modelling methods are now mature enough to obtain precise data to feed higher scale models and help interpret experiments on nuclear fuels. These methods bring valuable insight, in particular the formation, binding and migration energies of point and extended defects, fission product localization, incorporation energies and migration pathways, elementary mechanisms of irradiation induced processes. These studies open the way for the investigation of other significant phenomena involved in fuel behaviour, in particular the thermochemical and thermomechanical properties and their evolution in-pile, complex microstructures, as well as of more complex fuels.

  19. Interaction of a Two-Level Atom with the Morse Potential in the Framework of Jaynes-Cummings Model

    NASA Astrophysics Data System (ADS)

    Setare R., M.; Sh., Barzanjeh

    2009-09-01

    A theoretical study of the dynamical behaviors of the interaction between a two-level atom with a Morse potential in the framework of the Jaynes-Cummings model (JCM) is discussed. We show that this system is equivalent to an intensity-dependent coupling between the two-level atom and the non-deformed single-mode radiation field in the presence of an additional nonlinear interaction. We study the dynamical properties of the system such as, atomic population inversion, the probability distribution of cavity-field, the Mandel parameter and atomic dipole squeezing. It is shown how the depth of the Morse potential can be affected by non-classical properties of the system. Moreover, the temporal evolution of the Husimi-distribution function is explored.

  20. Test models for improving filtering with model errors through stochastic parameter estimation

    SciTech Connect

    Gershgorin, B.; Harlim, J. Majda, A.J.

    2010-01-01

    The filtering skill for turbulent signals from nature is often limited by model errors created by utilizing an imperfect model for filtering. Updating the parameters in the imperfect model through stochastic parameter estimation is one way to increase filtering skill and model performance. Here a suite of stringent test models for filtering with stochastic parameter estimation is developed based on the Stochastic Parameterization Extended Kalman Filter (SPEKF). These new SPEKF-algorithms systematically correct both multiplicative and additive biases and involve exact formulas for propagating the mean and covariance including the parameters in the test model. A comprehensive study is presented of robust parameter regimes for increasing filtering skill through stochastic parameter estimation for turbulent signals as the observation time and observation noise are varied and even when the forcing is incorrectly specified. The results here provide useful guidelines for filtering turbulent signals in more complex systems with significant model errors.

  1. SLIMP: Strong laser interaction model package for atoms and molecules

    NASA Astrophysics Data System (ADS)

    Zhang, Bin; Zhao, Zengxiu

    2015-07-01

    We present the SLIMP package, which provides an efficient way for the calculation of strong-field ionization rate and high-order harmonic spectra based on the single active electron approximation. The initial states are taken as single-particle orbitals directly from output files of the general purpose quantum chemistry programs GAMESS, Firefly and Gaussian. For ionization, the molecular Ammosov-Delone-Krainov theory, and both the length gauge and velocity gauge Keldysh-Faisal-Reiss theories are implemented, while the Lewenstein model is used for harmonic spectra. Furthermore, it is also efficient for the evaluation of orbital coordinates wavefunction, momentum wavefunction, orbital dipole moment and calculation of orbital integrations. This package can be applied to quite large basis sets and complex molecules with many atoms, and is implemented to allow easy extensions for additional capabilities.

  2. Simulating and Modeling Transport Through Atomically Thin Membranes

    NASA Astrophysics Data System (ADS)

    Ostrowski, Joseph; Eaves, Joel

    2014-03-01

    The world is running out of clean portable water. The efficacy of water desalination technologies using porous materials is a balance between membrane selectivity and solute throughput. These properties are just starting to be understood on the nanoscale, but in the limit of atomically thin membranes it is unclear whether one can apply typical continuous time random walk models. Depending on the size of the pore and thickness of the membrane, mass transport can range from single stochastic passage events to continuous flow describable by the usual hydrodynamic equations. We present a study of mass transport through membranes of various pore geometries using reverse nonequilibrium simulations, and analyze transport rates using stochastic master equations.

  3. Atomic scale modelling of hexagonal structured metallic fission product alloys

    PubMed Central

    Middleburgh, S. C.; King, D. M.; Lumpkin, G. R.

    2015-01-01

    Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent with high-entropy alloys (or multi-principal component alloys)—making the epsilon phase the only hexagonally close packed high-entropy alloy currently described. Configurational entropy effects were considered to predict the stability of the alloys with increasing temperatures. The variation of Mo content was modelled to understand the change in alloy structure and behaviour with fuel burnup (Mo molar content decreases in these alloys as burnup increases). The predicted structures compare extremely well with experimentally ascertained values. Vacancy formation energies and the behaviour of extrinsic defects (including iodine and xenon) in the epsilon phase were also investigated to further understand the impact that the metallic precipitates have on fuel performance. PMID:26064629

  4. Atomic-level models of the bacterial carboxysome shell

    SciTech Connect

    Tanaka, S.; Kerfeld, C.A.; Sawaya, M.R.; Cai, F.; Heinhorst, S.; Cannon, G.C.; Yeates, T.O.

    2008-06-03

    The carboxysome is a bacterial microcompartment that functions as a simple organelle by sequestering enzymes involved in carbon fixation. The carboxysome shell is roughly 800 to 1400 angstroms in diameter and is assembled from several thousand protein subunits. Previous studies have revealed the three-dimensional structures of hexameric carboxysome shell proteins, which self-assemble into molecular layers that most likely constitute the facets of the polyhedral shell. Here, we report the three-dimensional structures of two proteins of previously unknown function, CcmL and OrfA (or CsoS4A), from the two known classes of carboxysomes, at resolutions of 2.4 and 2.15 angstroms. Both proteins assemble to form pentameric structures whose size and shape are compatible with formation of vertices in an icosahedral shell. Combining these pentamers with the hexamers previously elucidated gives two plausible, preliminary atomic models for the carboxysome shell.

  5. Linear parameter varying battery model identification using subspace methods

    NASA Astrophysics Data System (ADS)

    Hu, Y.; Yurkovich, S.

    2011-03-01

    The advent of hybrid and plug-in hybrid electric vehicles has created a demand for more precise battery pack management systems (BMS). Among methods used to design various components of a BMS, such as state-of-charge (SoC) estimators, model based approaches offer a good balance between accuracy, calibration effort and implementability. Because models used for these approaches are typically low in order and complexity, the traditional approach is to identify linear (or slightly nonlinear) models that are scheduled based on operating conditions. These models, formally known as linear parameter varying (LPV) models, tend to be difficult to identify because they contain a large amount of coefficients that require calibration. Consequently, the model identification process can be very laborious and time-intensive. This paper describes a comprehensive identification algorithm that uses linear-algebra-based subspace methods to identify a parameter varying state variable model that can describe the input-to-output dynamics of a battery under various operating conditions. Compared with previous methods, this approach is much faster and provides the user with information on the order of the system without placing an a priori structure on the system matrices. The entire process and various nuances are demonstrated using data collected from a lithium ion battery, and the focus is on applications for energy storage in automotive applications.

  6. Unrealistic parameter estimates in inverse modelling: A problem or a benefit for model calibration?

    USGS Publications Warehouse

    Poeter, E.P.; Hill, M.C.

    1996-01-01

    Estimation of unrealistic parameter values by inverse modelling is useful for constructed model discrimination. This utility is demonstrated using the three-dimensional, groundwater flow inverse model MODFLOWP to estimate parameters in a simple synthetic model where the true conditions and character of the errors are completely known. When a poorly constructed model is used, unreasonable parameter values are obtained even when using error free observations and true initial parameter values. This apparent problem is actually a benefit because it differentiates accurately and inaccurately constructed models. The problems seem obvious for a synthetic problem in which the truth is known, but are obscure when working with field data. Situations in which unrealistic parameter estimates indicate constructed model problems are illustrated in applications of inverse modelling to three field sites and to complex synthetic test cases in which it is shown that prediction accuracy also suffers when constructed models are inaccurate.

  7. Dynamic imaging model and parameter optimization for a star tracker.

    PubMed

    Yan, Jinyun; Jiang, Jie; Zhang, Guangjun

    2016-03-21

    Under dynamic conditions, star spots move across the image plane of a star tracker and form a smeared star image. This smearing effect increases errors in star position estimation and degrades attitude accuracy. First, an analytical energy distribution model of a smeared star spot is established based on a line segment spread function because the dynamic imaging process of a star tracker is equivalent to the static imaging process of linear light sources. The proposed model, which has a clear physical meaning, explicitly reflects the key parameters of the imaging process, including incident flux, exposure time, velocity of a star spot in an image plane, and Gaussian radius. Furthermore, an analytical expression of the centroiding error of the smeared star spot is derived using the proposed model. An accurate and comprehensive evaluation of centroiding accuracy is obtained based on the expression. Moreover, analytical solutions of the optimal parameters are derived to achieve the best performance in centroid estimation. Finally, we perform numerical simulations and a night sky experiment to validate the correctness of the dynamic imaging model, the centroiding error expression, and the optimal parameters. PMID:27136791

  8. Modeling crash spatial heterogeneity: random parameter versus geographically weighting.

    PubMed

    Xu, Pengpeng; Huang, Helai

    2015-02-01

    The widely adopted techniques for regional crash modeling include the negative binomial model (NB) and Bayesian negative binomial model with conditional autoregressive prior (CAR). The outputs from both models consist of a set of fixed global parameter estimates. However, the impacts of predicting variables on crash counts might not be stationary over space. This study intended to quantitatively investigate this spatial heterogeneity in regional safety modeling using two advanced approaches, i.e., random parameter negative binomial model (RPNB) and semi-parametric geographically weighted Poisson regression model (S-GWPR). Based on a 3-year data set from the county of Hillsborough, Florida, results revealed that (1) both RPNB and S-GWPR successfully capture the spatially varying relationship, but the two methods yield notably different sets of results; (2) the S-GWPR performs best with the highest value of Rd(2) as well as the lowest mean absolute deviance and Akaike information criterion measures. Whereas the RPNB is comparable to the CAR, in some cases, it provides less accurate predictions; (3) a moderately significant spatial correlation is found in the residuals of RPNB and NB, implying the inadequacy in accounting for the spatial correlation existed across adjacent zones. As crash data are typically collected with reference to location dimension, it is desirable to firstly make use of the geographical component to explore explicitly spatial aspects of the crash data (i.e., the spatial heterogeneity, or the spatially structured varying relationships), then is the unobserved heterogeneity by non-spatial or fuzzy techniques. The S-GWPR is proven to be more appropriate for regional crash modeling as the method outperforms the global models in capturing the spatial heterogeneity occurring in the relationship that is model, and compared with the non-spatial model, it is capable of accounting for the spatial correlation in crash data. PMID:25460087

  9. Transferable aspherical atom model refinement of protein and DNA structures against ultrahigh-resolution X-ray data.

    PubMed

    Malinska, Maura; Dauter, Zbigniew

    2016-06-01

    In contrast to the independent-atom model (IAM), in which all atoms are assumed to be spherical and neutral, the transferable aspherical atom model (TAAM) takes into account the deformed valence charge density resulting from chemical bond formation and the presence of lone electron pairs. Both models can be used to refine small and large molecules, e.g. proteins and nucleic acids, against ultrahigh-resolution X-ray diffraction data. The University at Buffalo theoretical databank of aspherical pseudo-atoms has been used in the refinement of an oligopeptide, of Z-DNA hexamer and dodecamer duplexes, and of bovine trypsin. The application of the TAAM to these data improves the quality of the electron-density maps and the visibility of H atoms. It also lowers the conventional R factors and improves the atomic displacement parameters and the results of the Hirshfeld rigid-bond test. An additional advantage is that the transferred charge density allows the estimation of Coulombic interaction energy and electrostatic potential. PMID:27303797

  10. Estimation of Time-Varying Pilot Model Parameters

    NASA Technical Reports Server (NTRS)

    Zaal, Peter M. T.; Sweet, Barbara T.

    2011-01-01

    Human control behavior is rarely completely stationary over time due to fatigue or loss of attention. In addition, there are many control tasks for which human operators need to adapt their control strategy to vehicle dynamics that vary in time. In previous studies on the identification of time-varying pilot control behavior wavelets were used to estimate the time-varying frequency response functions. However, the estimation of time-varying pilot model parameters was not considered. Estimating these parameters can be a valuable tool for the quantification of different aspects of human time-varying manual control. This paper presents two methods for the estimation of time-varying pilot model parameters, a two-step method using wavelets and a windowed maximum likelihood estimation method. The methods are evaluated using simulations of a closed-loop control task with time-varying pilot equalization and vehicle dynamics. Simulations are performed with and without remnant. Both methods give accurate results when no pilot remnant is present. The wavelet transform is very sensitive to measurement noise, resulting in inaccurate parameter estimates when considerable pilot remnant is present. Maximum likelihood estimation is less sensitive to pilot remnant, but cannot detect fast changes in pilot control behavior.

  11. HOM study and parameter calculation of the TESLA cavity model

    NASA Astrophysics Data System (ADS)

    Zeng, Ri-Hua; Schuh, Marcel; Gerigk, Frank; Wegner, Rolf; Pan, Wei-Min; Wang, Guang-Wei; Liu, Rong

    2010-01-01

    The Superconducting Proton Linac (SPL) is the project for a superconducting, high current H-accelerator at CERN. To find dangerous higher order modes (HOMs) in the SPL superconducting cavities, simulation and analysis for the cavity model using simulation tools are necessary. The existing TESLA 9-cell cavity geometry data have been used for the initial construction of the models in HFSS. Monopole, dipole and quadrupole modes have been obtained by applying different symmetry boundaries on various cavity models. In calculation, scripting language in HFSS was used to create scripts to automatically calculate the parameters of modes in these cavity models (these scripts are also available in other cavities with different cell numbers and geometric structures). The results calculated automatically are then compared with the values given in the TESLA paper. The optimized cavity model with the minimum error will be taken as the base for further simulation of the SPL cavities.

  12. Neural mass model parameter identification for MEG/EEG

    NASA Astrophysics Data System (ADS)

    Kybic, Jan; Faugeras, Olivier; Clerc, Maureen; Papadopoulo, Théo

    2007-03-01

    Electroencephalography (EEG) and magnetoencephalography (MEG) have excellent time resolution. However, the poor spatial resolution and small number of sensors do not permit to reconstruct a general spatial activation pattern. Moreover, the low signal to noise ratio (SNR) makes accurate reconstruction of a time course also challenging. We therefore propose to use constrained reconstruction, modeling the relevant part of the brain using a neural mass model: There is a small number of zones that are considered as entities, neurons within a zone are assumed to be activated simultaneously. The location and spatial extend of the zones as well as the interzonal connection pattern can be determined from functional MRI (fMRI), diffusion tensor MRI (DTMRI), and other anatomical and brain mapping observation techniques. The observation model is linear, its deterministic part is known from EEG/MEG forward modeling, the statistics of the stochastic part can be estimated. The dynamics of the neural model is described by a moderate number of parameters that can be estimated from the recorded EEG/MEG data. We explicitly model the long-distance communication delays. Our parameters have physiological meaning and their plausible range is known. Since the problem is highly nonlinear, a quasi-Newton optimization method with random sampling and automatic success evaluation is used. The actual connection topology can be identified from several possibilities. The method was tested on synthetic data as well as on true MEG somatosensory-evoked field (SEF) data.

  13. Parameter discovery in stochastic biological models using simulated annealing and statistical model checking.

    PubMed

    Hussain, Faraz; Jha, Sumit K; Jha, Susmit; Langmead, Christopher J

    2014-01-01

    Stochastic models are increasingly used to study the behaviour of biochemical systems. While the structure of such models is often readily available from first principles, unknown quantitative features of the model are incorporated into the model as parameters. Algorithmic discovery of parameter values from experimentally observed facts remains a challenge for the computational systems biology community. We present a new parameter discovery algorithm that uses simulated annealing, sequential hypothesis testing, and statistical model checking to learn the parameters in a stochastic model. We apply our technique to a model of glucose and insulin metabolism used for in-silico validation of artificial pancreata and demonstrate its effectiveness by developing parallel CUDA-based implementation for parameter synthesis in this model. PMID:24989866

  14. Empirical flow parameters : a tool for hydraulic model validity

    USGS Publications Warehouse

    Asquith, William H.; Burley, Thomas E.; Cleveland, Theodore G.

    2013-01-01

    The objectives of this project were (1) To determine and present from existing data in Texas, relations between observed stream flow, topographic slope, mean section velocity, and other hydraulic factors, to produce charts such as Figure 1 and to produce empirical distributions of the various flow parameters to provide a methodology to "check if model results are way off!"; (2) To produce a statistical regional tool to estimate mean velocity or other selected parameters for storm flows or other conditional discharges at ungauged locations (most bridge crossings) in Texas to provide a secondary way to compare such values to a conventional hydraulic modeling approach. (3.) To present ancillary values such as Froude number, stream power, Rosgen channel classification, sinuosity, and other selected characteristics (readily determinable from existing data) to provide additional information to engineers concerned with the hydraulic-soil-foundation component of transportation infrastructure.

  15. Electrical parameters of ZnO films and ZnO-based junctions obtained by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Krajewski, T. A.; Luka, G.; Wachnicki, L.; Zakrzewski, A. J.; Witkowski, B. S.; Lukasiewicz, M. I.; Kruszewski, P.; Lusakowska, E.; Jakiela, R.; Godlewski, M.; Guziewicz, E.

    2011-08-01

    This work reports on the zinc oxide layers grown by atomic layer deposition (ALD) from dimethylzinc (Zn(CH3)2, DMZn) or diethylzinc (Zn(C2H5)2, DEZn) and deionized water precursors. These films are suitable for nanoelectronic applications, e.g. selecting elements in the new generation of non-volatile 3D memories constructed in the cross-bar architecture. This architecture imposes strict requirements on the parameters of obtained ZnO layers. Growth temperature must be below 200 °C, electron concentration not higher than 1017 cm-3 and mobility above 10 cm2 V-1 s-1. This is possible when the ALD growth method is used. We demonstrate the correlations between the structural, optical and electrical properties of ALD-ZnO layers. Their control allows us to obtain Schottky junctions with silver, whose parameters are suitable for the applications mentioned above. The ideality factor of about η ≈ 2.65 was calculated for the Schottky diodes based on the pure thermionic emission theory.

  16. Effect of discharge parameters on emission yields in a radio-frequency glow-discharge atomic-emission source

    NASA Astrophysics Data System (ADS)

    Parker, Mark; Hartenstein, Matthew L.; Marcus, R. Kenneth

    1997-05-01

    A study is performed on a radio-frequency glow-discharge atomic-emission (rf-GD-AES) source to determine the factors effecting the emission yields for both metallic and nonconductive sample types. Specifically, these studies focus on determining how the operating parameters (power and pressure) influence emission yields. The results follow predicted patterns as determined by Langmuir probe diagnostic studies of a similar source. In particular, discharge gas pressure is the key operating parameter as slight changes in pressure may significantly affect the emission yield of the analyte species. RF power is less important and is shown to produce only relatively small changes in the emission yield over the ranges typically used in rf-GD analyses. These studies indicate that the quantitative analysis of layered materials, depth-profiling, may be adversely affected if the data collection scheme, i.e. the quantitative algorithm, requires changing the pressure during an analysis to keep the operating current and voltage constant. A direct relationship is shown to exist between the Ar (discharge gas) emission intensity and that of sputtered species for nonconductors. This observance is used to compensate for differences in emission intensities observed in the analysis of various thickness nonconductive samples. The sputtered element emission signals are corrected based on the emission intensity of an Ar (1) transition, implying that quantitative analysis of nonconductive samples is not severely limited by the availability of matrix matched standards.

  17. Atomic-scale simulations of atomic and molecular mobility in models of interstellar ice

    NASA Astrophysics Data System (ADS)

    Andersson, Stefan

    The mobility of atoms and molecular radicals at ice-covered dust particles controls the surprisingly rich chemistry of circumstellar and interstellar environments, where a large number of different organic molecules have been observed. Both thermal and non-thermal processes, for instance caused by UV radiation, have been inferred to play important roles in this chemistry. A growing number of experimental studies support previously suggested mechanisms and add to the understanding of possible astrochemical processes. Simulations, of both experiments and astrophysical environments, aid in interpreting experiments and suggesting important mechanisms. Still, the exact mechanisms behind the mobility of species in interstellar ice are far from fully understood. We have performed calculations at the molecular level on the mobility of H atoms and OH radicals at water ice surfaces of varying morphology. Calculations of binding energies and diffusion barriers of H atoms at crystalline and amorphous ice surfaces show that the experimentally observed slower diffusion at amorphous ice is due to considerably stronger binding energies and higher diffusion barriers than at crystalline ice. These results are in excellent agreement with recent experiments. It was also found that quantum tunneling is important for H atom mobility below 10 K. The binding energies and diffusion barriers of OH radicals at crystalline ice have been studied using the ONIOM(QM:AMOEBA) approach. Results indicate that OH diffusion over crystalline ice, contrary to the case of H atoms, might be slower at crystalline ice than at amorphous ice, due to a higher surface density of stronger binding sites at crystalline ice. We have also performed molecular dynamics simulations of the photoexcitation of vapor-deposited water at a range of surface temperatures. These results support that the experimentally observed desorption of H atoms following UV excitation is best explained by release of H atoms from

  18. Automated parameter estimation for biological models using Bayesian statistical model checking

    PubMed Central

    2015-01-01

    Background Probabilistic models have gained widespread acceptance in the systems biology community as a useful way to represent complex biological systems. Such models are developed using existing knowledge of the structure and dynamics of the system, experimental observations, and inferences drawn from statistical analysis of empirical data. A key bottleneck in building such models is that some system variables cannot be measured experimentally. These variables are incorporated into the model as numerical parameters. Determining values of these parameters that justify existing experiments and provide reliable predictions when model simulations are performed is a key research problem. Domain experts usually estimate the values of these parameters by fitting the model to experimental data. Model fitting is usually expressed as an optimization problem that requires minimizing a cost-function which measures some notion of distance between the model and the data. This optimization problem is often solved by combining local and global search methods that tend to perform well for the specific application domain. When some prior information about parameters is available, methods such as Bayesian inference are commonly used for parameter learning. Choosing the appropriate parameter search technique requires detailed domain knowledge and insight into the underlying system. Results Using an agent-based model of the dynamics of acute inflammation, we demonstrate a novel parameter estimation algorithm by discovering the amount and schedule of doses of bacterial lipopolysaccharide that guarantee a set of observed clinical outcomes with high probability. We synthesized values of twenty-eight unknown parameters such that the parameterized model instantiated with these parameter values satisfies four specifications describing the dynamic behavior of the model. Conclusions We have developed a new algorithmic technique for discovering parameters in complex stochastic models of

  19. Modeling and Extraction of Parasitic Thermal Conductance and Intrinsic Model Parameters of Thermoelectric Modules

    NASA Astrophysics Data System (ADS)

    Sim, Minseob; Park, Hyunbin; Kim, Shiho

    2015-11-01

    We have presented both modeling and a method for extracting parasitic thermal conductance as well as intrinsic device parameters of a thermoelectric module based on information readily available in vendor datasheets. An equivalent circuit model that is compatible with circuit simulators is derived, followed by a methodology for extracting both intrinsic and parasitic model parameters. For the first time, the effective thermal resistance of the ceramic and copper interconnect layers of the thermoelectric module is extracted using only parameters listed in vendor datasheets. In the experimental condition, including under condition of varying electric current, the parameters extracted from the model accurately reproduce the performance of commercial thermoelectric modules.

  20. Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer.

    PubMed

    Misquitta, Alston J; Stone, Anthony J

    2016-09-13

    Creating accurate, analytic atom-atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms, which are essential in many systems. We describe how the CamCASP suite of programs can be used to generate such potentials using some of the most accurate electronic structure methods currently applicable. We derive the long-range terms from monomer properties and determine the short-range anisotropy parameters by a novel and robust method based on the iterated stockholder atom approach. Using these techniques, we develop distributed multipole models for the electrostatic, polarization, and dispersion interactions in the pyridine dimer and develop a series of many-body potentials for the pyridine system. Even the simplest of these potentials exhibits root mean square errors of only about 0.6 kJ mol(-1) for the low-energy pyridine dimers, significantly surpassing the best empirical potentials. Our best model is shown to support eight stable minima, four of which have not been reported before in the literature. Further, the functional form can be made systematically more elaborate so as to improve the accuracy without a significant increase in the human-time spent in their generation. We investigate the effects of anisotropy, rank of multipoles, and choice of polarizability and dispersion models. PMID:27467814

  1. From deep TLS validation to ensembles of atomic models built from elemental motions

    DOE PAGESBeta

    Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; Fraser, James S.; Adams, Paul D.

    2015-07-28

    The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy severalmore » conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project.« less

  2. From deep TLS validation to ensembles of atomic models built from elemental motions

    SciTech Connect

    Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; Fraser, James S.; Adams, Paul D.

    2015-07-28

    The translation–libration–screw model first introduced by Cruickshank, Schomaker and Trueblood describes the concerted motions of atomic groups. Using TLS models can improve the agreement between calculated and experimental diffraction data. Because the T, L and S matrices describe a combination of atomic vibrations and librations, TLS models can also potentially shed light on molecular mechanisms involving correlated motions. However, this use of TLS models in mechanistic studies is hampered by the difficulties in translating the results of refinement into molecular movement or a structural ensemble. To convert the matrices into a constituent molecular movement, the matrix elements must satisfy several conditions. Refining the T, L and S matrix elements as independent parameters without taking these conditions into account may result in matrices that do not represent concerted molecular movements. Here, a mathematical framework and the computational tools to analyze TLS matrices, resulting in either explicit decomposition into descriptions of the underlying motions or a report of broken conditions, are described. The description of valid underlying motions can then be output as a structural ensemble. All methods are implemented as part of the PHENIX project.

  3. Determination of structure parameters in molecular tunnelling ionisation model

    NASA Astrophysics Data System (ADS)

    Wang, Jun-Ping; Zhao, Song-Feng; Zhang, Cai-Rong; Li, Wei; Zhou, Xiao-Xin

    2014-04-01

    We extracted the accurate structure parameters in a molecular tunnelling ionisation model (the so-called MO-ADK model) for 23 selected linear molecules including some inner orbitals. The molecular wave functions with the correct asymptotic behaviour are obtained by solving the time-independent Schrödinger equation with B-spline functions and molecular potentials numerically constructed using the modified Leeuwen-Baerends (LBα) model. We show that the orientation-dependent ionisation rate reflects the shape of the ionising orbitals in general. The influences of the Stark shifts of the energy levels on the orientation-dependent ionisation rates of the polar molecules are studied. We also examine the angle-dependent ionisation rates (or probabilities) based on the MO-ADK model by comparing with the molecular strong-field approximation calculations and with recent experimental measurements.

  4. Parameter Estimation in a Delay Differential Model of ENSO

    NASA Astrophysics Data System (ADS)

    Roux, J.; Gerchinovitz, S.; Ghil, M.

    2009-04-01

    In this talk, we present very generic statistical methods to perform parameter estimation in a Delay Differential Equation. Our reference DDE is the toy model of El Nino/Southern Oscillation introduced by Ghil, Zaliapin and Thompson (2008). We first recall some properties of this model in comparison with other models, together with basic results in Functional Differential Equation theory. We then briefly describe two statistical estimation procedures (the very classic Ordinary Least Squares estimator computed via simulated annealing, and a new two stage method based on nonparametric regression using the Nadaraya-Watson kernel). We finally comment on the numerical tests we performed on simulated noised data. These results encourage further application of this kind of methods to more complex (and more realistic) models of ENSO, to other problems in the Geosciences or to other fields.

  5. Atomic-orbital expansion model for describing ion-atom collisions at intermediate and low energies

    SciTech Connect

    Lin, C.D.; Fritsch, W.

    1983-01-01

    In the description of inelastic processes in ion-atom collisions at moderate energies, the semiclassical close-coupling method is well established as the standard method. Ever since the pioneering work on H/sup +/ + H in the early 60's, the standard procedure is to expand the electronic wavefunction in terms of molecular orbitals (MO) or atomic orbitals (AO) for describing collisions at, respectively, low or intermediate velocities. It has been recognized since early days that traveling orbitals are needed in the expansions in order to represent the asymptotic states in the collisions correctly. While the adoption of such traveling orbitals presents no conceptual difficulties for expansions using atomic orbitals, the situation for molecular orbitals is less clear. In recent years, various forms of traveling MO's have been proposed, but conflicting results for several well-studied systems have been reported.

  6. Analysis of solvation structure and thermodynamics of methane in water by reference interaction site model theory using an all-atom model

    NASA Astrophysics Data System (ADS)

    Cui, Qizhi; Smith, Vedene H.

    2000-12-01

    An all-atom molecular model and optimized site-site pair potential parameters are employed for methane solute. By use of the reference interaction site model theory, the methane hydration structure is analyzed at the atomic level and its hydration free energies, energies, enthalpies, and entropies for four different thermodynamic states: temperature T=283.15, 298.15, 313.15, 328.15 K and the corresponding bulk water density ρ=0.9997, 0.9970, 0.9922, 0.9875 g cm-3 are calculated. Our calculated thermodynamic properties are in rather good agreement with experiments.

  7. Parameter and uncertainty estimation for mechanistic, spatially explicit epidemiological models

    NASA Astrophysics Data System (ADS)

    Finger, Flavio; Schaefli, Bettina; Bertuzzo, Enrico; Mari, Lorenzo; Rinaldo, Andrea

    2014-05-01

    Epidemiological models can be a crucially important tool for decision-making during disease outbreaks. The range of possible applications spans from real-time forecasting and allocation of health-care resources to testing alternative intervention mechanisms such as vaccines, antibiotics or the improvement of sanitary conditions. Our spatially explicit, mechanistic models for cholera epidemics have been successfully applied to several epidemics including, the one that struck Haiti in late 2010 and is still ongoing. Calibration and parameter estimation of such models represents a major challenge because of properties unusual in traditional geoscientific domains such as hydrology. Firstly, the epidemiological data available might be subject to high uncertainties due to error-prone diagnosis as well as manual (and possibly incomplete) data collection. Secondly, long-term time-series of epidemiological data are often unavailable. Finally, the spatially explicit character of the models requires the comparison of several time-series of model outputs with their real-world counterparts, which calls for an appropriate weighting scheme. It follows that the usual assumption of a homoscedastic Gaussian error distribution, used in combination with classical calibration techniques based on Markov chain Monte Carlo algorithms, is likely to be violated, whereas the construction of an appropriate formal likelihood function seems close to impossible. Alternative calibration methods, which allow for accurate estimation of total model uncertainty, particularly regarding the envisaged use of the models for decision-making, are thus needed. Here we present the most recent developments regarding methods for parameter and uncertainty estimation to be used with our mechanistic, spatially explicit models for cholera epidemics, based on informal measures of goodness of fit.

  8. Magnetic-sublevel atomic kinetics modeling for line polarization spectroscopy

    SciTech Connect

    Hakel, P.; Mancini, R. C.

    2004-01-01

    We discuss the mechanism of polarized X-ray line emission in plasmas, its connection to plasma anisotropy, and introduce an atomic kinetics model and code (POLAR) based on the population kinetics of magnetic sublevels. POLAR represents a multi-level, multi-process approach to the problem of polarized spectra in plasmas, and hence it is well suited for plasma applications where cascade effects and alignment transfer can become important. Polarization degrees of X-ray spectral lines computed with POLAR were successfully benchmarked against calculations done with other formalisms, and experimental results obtained at the EBIT facility of Lawrence Livermore National Laboratory. We also investigated the polarization of He-like Si X-ray satellite lines as spectral signatures of anisotropy in the electron distribution function. A comprehensive modeling study was performed taking into account hydrodynamics and electron kinetics. We find that two satellite lines connecting singlet states develop a noticeable polarization while the triplet lines remain unpolarized. These results suggest a scenario where triplet lines could be used as a reference while the singlets could be used as polarized markers of plasma anisotropy.

  9. Accelerated gravitational wave parameter estimation with reduced order modeling.

    PubMed

    Canizares, Priscilla; Field, Scott E; Gair, Jonathan; Raymond, Vivien; Smith, Rory; Tiglio, Manuel

    2015-02-20

    Inferring the astrophysical parameters of coalescing compact binaries is a key science goal of the upcoming advanced LIGO-Virgo gravitational-wave detector network and, more generally, gravitational-wave astronomy. However, current approaches to parameter estimation for these detectors require computationally expensive algorithms. Therefore, there is a pressing need for new, fast, and accurate Bayesian inference techniques. In this Letter, we demonstrate that a reduced order modeling approach enables rapid parameter estimation to be performed. By implementing a reduced order quadrature scheme within the LIGO Algorithm Library, we show that Bayesian inference on the 9-dimensional parameter space of nonspinning binary neutron star inspirals can be sped up by a factor of ∼30 for the early advanced detectors' configurations (with sensitivities down to around 40 Hz) and ∼70 for sensitivities down to around 20 Hz. This speedup will increase to about 150 as the detectors improve their low-frequency limit to 10 Hz, reducing to hours analyses which could otherwise take months to complete. Although these results focus on interferometric gravitational wave detectors, the techniques are broadly applicable to any experiment where fast Bayesian analysis is desirable. PMID:25763948

  10. Order-parameter model for unstable multilane traffic flow

    NASA Astrophysics Data System (ADS)

    Lubashevsky, Ihor A.; Mahnke, Reinhard

    2000-11-01

    We discuss a phenomenological approach to the description of unstable vehicle motion on multilane highways that explains in a simple way the observed sequence of the ``free flow <--> synchronized mode <--> jam'' phase transitions as well as the hysteresis in these transitions. We introduce a variable called an order parameter that accounts for possible correlations in the vehicle motion at different lanes. So, it is principally due to the ``many-body'' effects in the car interaction in contrast to such variables as the mean car density and velocity being actually the zeroth and first moments of the ``one-particle'' distribution function. Therefore, we regard the order parameter as an additional independent state variable of traffic flow. We assume that these correlations are due to a small group of ``fast'' drivers and by taking into account the general properties of the driver behavior we formulate a governing equation for the order parameter. In this context we analyze the instability of homogeneous traffic flow that manifested itself in the above-mentioned phase transitions and gave rise to the hysteresis in both of them. Besides, the jam is characterized by the vehicle flows at different lanes which are independent of one another. We specify a certain simplified model in order to study the general features of the car cluster self-formation under the ``free flow <--> synchronized motion'' phase transition. In particular, we show that the main local parameters of the developed cluster are determined by the state characteristics of vehicle motion only.

  11. Accelerated Gravitational Wave Parameter Estimation with Reduced Order Modeling

    NASA Astrophysics Data System (ADS)

    Canizares, Priscilla; Field, Scott E.; Gair, Jonathan; Raymond, Vivien; Smith, Rory; Tiglio, Manuel

    2015-02-01

    Inferring the astrophysical parameters of coalescing compact binaries is a key science goal of the upcoming advanced LIGO-Virgo gravitational-wave detector network and, more generally, gravitational-wave astronomy. However, current approaches to parameter estimation for these detectors require computationally expensive algorithms. Therefore, there is a pressing need for new, fast, and accurate Bayesian inference techniques. In this Letter, we demonstrate that a reduced order modeling approach enables rapid parameter estimation to be performed. By implementing a reduced order quadrature scheme within the LIGO Algorithm Library, we show that Bayesian inference on the 9-dimensional parameter space of nonspinning binary neutron star inspirals can be sped up by a factor of ˜30 for the early advanced detectors' configurations (with sensitivities down to around 40 Hz) and ˜70 for sensitivities down to around 20 Hz. This speedup will increase to about 150 as the detectors improve their low-frequency limit to 10 Hz, reducing to hours analyses which could otherwise take months to complete. Although these results focus on interferometric gravitational wave detectors, the techniques are broadly applicable to any experiment where fast Bayesian analysis is desirable.

  12. Computational approaches to parameter estimation and model selection in immunology

    NASA Astrophysics Data System (ADS)

    Baker, C. T. H.; Bocharov, G. A.; Ford, J. M.; Lumb, P. M.; Norton, S. J.; Paul, C. A. H.; Junt, T.; Krebs, P.; Ludewig, B.

    2005-12-01

    One of the significant challenges in biomathematics (and other areas of science) is to formulate meaningful mathematical models. Our problem is to decide on a parametrized model which is, in some sense, most likely to represent the information in a set of observed data. In this paper, we illustrate the computational implementation of an information-theoretic approach (associated with a maximum likelihood treatment) to modelling in immunology.The approach is illustrated by modelling LCMV infection using a family of models based on systems of ordinary differential and delay differential equations. The models (which use parameters that have a scientific interpretation) are chosen to fit data arising from experimental studies of virus-cytotoxic T lymphocyte kinetics; the parametrized models that result are arranged in a hierarchy by the computation of Akaike indices. The practical illustration is used to convey more general insight. Because the mathematical equations that comprise the models are solved numerically, the accuracy in the computation has a bearing on the outcome, and we address this and other practical details in our discussion.

  13. Modelling rock-avalanche induced impact waves: Sensitivity of the model chains to model parameters

    NASA Astrophysics Data System (ADS)

    Schaub, Yvonne; Huggel, Christian

    2014-05-01

    New lakes are forming in high-mountain areas all over the world due to glacier recession. Often they will be located below steep, destabilized flanks and are therefore exposed to impacts from rock-/ice-avalanches. Several events worldwide are known, where an outburst flood has been triggered by such an impact. In regions such as in the European Alps or in the Cordillera Blanca in Peru, where valley bottoms are densely populated, these far-travelling, high-magnitude events can result in major disasters. Usually natural hazards are assessed as single hazardous processes, for the above mentioned reasons, however, development of assessment and reproduction methods of the hazardous process chain for the purpose of hazard map generation have to be brought forward. A combination of physical process models have already been suggested and illustrated by means of lake outburst in the Cordillera Blanca, Peru, where on April 11th 2010 an ice-avalanche of approx. 300'000m3 triggered an impact wave, which overtopped the 22m freeboard of the rock-dam for 5 meters and caused and outburst flood which travelled 23 km to the city of Carhuaz. We here present a study, where we assessed the sensitivity of the model chain from ice-avalanche and impact wave to single parameters considering rock-/ice-avalanche modeling by RAMMS and impact wave modeling by IBER. Assumptions on the initial rock-/ice-avalanche volume, calibration of the friction parameters in RAMMS and assumptions on erosion considered in RAMMS were parameters tested regarding their influence on overtopping parameters that are crucial for outburst flood modeling. Further the transformation of the RAMMS-output (flow height and flow velocities on the shoreline of the lake) into an inflow-hydrograph for IBER was also considered a possible source of uncertainties. Overtopping time, volume, and wave height as much as mean and maximum discharge were considered decisive parameters for the outburst flood modeling and were therewith

  14. Anisotropic effects on constitutive model parameters of aluminum alloys

    NASA Astrophysics Data System (ADS)

    Brar, Nachhatter S.; Joshi, Vasant S.

    2012-03-01

    Simulation of low velocity impact on structures or high velocity penetration in armor materials heavily rely on constitutive material models. Model constants are determined from tension, compression or torsion stress-strain at low and high strain rates at different temperatures. These model constants are required input to computer codes (LS-DYNA, DYNA3D or SPH) to accurately simulate fragment impact on structural components made of high strength 7075-T651 aluminum alloy. Johnson- Cook model constants determined for Al7075-T651 alloy bar material failed to simulate correctly the penetration into 1' thick Al-7075-T651plates. When simulation go well beyond minor parameter tweaking and experimental results show drastically different behavior it becomes important to determine constitutive parameters from the actual material used in impact/penetration experiments. To investigate anisotropic effects on the yield/flow stress of this alloy quasi-static and high strain rate tensile tests were performed on specimens fabricated in the longitudinal "L", transverse "T", and thickness "TH" directions of 1' thick Al7075 Plate. While flow stress at a strain rate of ~1/s as well as ~1100/s in the thickness and transverse directions are lower than the longitudinal direction. The flow stress in the bar was comparable to flow stress in the longitudinal direction of the plate. Fracture strain data from notched tensile specimens fabricated in the L, T, and Thickness directions of 1' thick plate are used to derive fracture constants.

  15. Hydrological Modelling and Parameter Identification for Green Roof

    NASA Astrophysics Data System (ADS)

    Lo, W.; Tung, C.

    2012-12-01

    Green roofs, a multilayered system covered by plants, can be used to replace traditional concrete roofs as one of various measures to mitigate the increasing stormwater runoff in the urban environment. Moreover, facing the high uncertainty of the climate change, the present engineering method as adaptation may be regarded as improper measurements; reversely, green roofs are unregretful and flexible, and thus are rather important and suitable. The related technology has been developed for several years and the researches evaluating the stormwater reduction performance of green roofs are ongoing prosperously. Many European counties, cities in the U.S., and other local governments incorporate green roof into the stormwater control policy. Therefore, in terms of stormwater management, it is necessary to develop a robust hydrologic model to quantify the efficacy of green roofs over different types of designs and environmental conditions. In this research, a physical based hydrologic model is proposed to simulate water flowing process in the green roof system. In particular, the model adopts the concept of water balance, bringing a relatively simple and intuitive idea. Also, the research compares the two methods in the surface water balance calculation. One is based on Green-Ampt equation, and the other is under the SCS curve number calculation. A green roof experiment is designed to collect weather data and water discharge. Then, the proposed model is verified with these observed data; furthermore, the parameters using in the model are calibrated to find appropriate values in the green roof hydrologic simulation. This research proposes a simple physical based hydrologic model and the measures to determine parameters for the model.

  16. Thermodynamics of various F420 coenzyme models as sources of electrons, hydride ions, hydrogen atoms and protons in acetonitrile.

    PubMed

    Xia, Ke; Shen, Guang-Bin; Zhu, Xiao-Qing

    2015-06-14

    32 F420 coenzyme models with alkylation of the three different N atoms (N1, N3 and N10) in the core structure (XFH(-)) were designed and synthesized and the thermodynamic driving forces (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the 32 XFH(-) releasing hydride ions, hydrogen atoms and electrons, the thermodynamic driving forces of the 32 XFH˙ releasing protons and hydrogen atoms and the thermodynamic driving forces of XF(-)˙ releasing electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The effects of the methyl group at N1, N3 and N10 and a negative charge on N1 and N10 atoms on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were examined; the results show that seating arrangements of the methyl group and the negative charge have remarkably different effects on the thermodynamic properties of the F420 coenzyme models and their related reaction intermediates. The effects of the substituents at C7 and C8 on the six thermodynamic driving forces of the F420 coenzyme models and their related reaction intermediates were also examined; the results show that the substituents at C7 and C8 have good Hammett linear free energy relationships with the six thermodynamic parameters. Meanwhile, a reasonable determination of possible reactions between members of the F420 family and NADH family in vivo was given according to a thermodynamic analysis platform constructed using the elementary step thermodynamic parameter of F420 coenzyme model 2FH(-) and NADH model MNAH releasing hydride ions in acetonitrile. The information disclosed in this work can not only fill a gap in the chemical thermodynamics of F420 coenzyme models as a class of very important organic sources of electrons, hydride ions, hydrogen atoms and protons, but also strongly promote the fast development of the chemistry and applications of F420 coenzyme

  17. Collision cross sections and diffusion parameters for H and D in atomic oxygen. [in upper earth and Venus atmospheres

    NASA Technical Reports Server (NTRS)

    Hodges, R. R., Jr.

    1993-01-01

    Modeling the behavior of H and D in planetary exospheres requires detailed knowledge of the differential scattering cross sections for all of the important neutral-neutral and ion-neutral collision processes affecting these species over their entire ranges of interaction energies. In the upper atmospheres of Earth, Venus, and other planets as well, the interactions of H and D with atomic oxygen determine the rates of diffusion of escaping hydrogen isotopes through the thermosphere, the velocity distributions of exospheric atoms that encounter the upper thermosphere, the lifetimes of exospheric orbiters with periapsides near the exobase, and the transfer of momentum in collisions with hot O. The nature of H-O and D-O collisions and the derivation of a data base consisting of phase shifts and the differential, total, and momentum transfer cross sections for these interactions in the energy range 0.001 - 10 eV are discussed. Coefficients of mutual diffusion and thermal diffusion factors are calculated for temperatures of planetary interest.

  18. Parameter estimation for models of ligninolytic and cellulolytic enzyme kinetics

    SciTech Connect

    Wang, Gangsheng; Post, Wilfred M; Mayes, Melanie; Frerichs, Joshua T; Jagadamma, Sindhu

    2012-01-01

    While soil enzymes have been explicitly included in the soil organic carbon (SOC) decomposition models, there is a serious lack of suitable data for model parameterization. This study provides well-documented enzymatic parameters for application in enzyme-driven SOC decomposition models from a compilation and analysis of published measurements. In particular, we developed appropriate kinetic parameters for five typical ligninolytic and cellulolytic enzymes ( -glucosidase, cellobiohydrolase, endo-glucanase, peroxidase, and phenol oxidase). The kinetic parameters included the maximum specific enzyme activity (Vmax) and half-saturation constant (Km) in the Michaelis-Menten equation. The activation energy (Ea) and the pH optimum and sensitivity (pHopt and pHsen) were also analyzed. pHsen was estimated by fitting an exponential-quadratic function. The Vmax values, often presented in different units under various measurement conditions, were converted into the same units at a reference temperature (20 C) and pHopt. Major conclusions are: (i) Both Vmax and Km were log-normal distributed, with no significant difference in Vmax exhibited between enzymes originating from bacteria or fungi. (ii) No significant difference in Vmax was found between cellulases and ligninases; however, there was significant difference in Km between them. (iii) Ligninases had higher Ea values and lower pHopt than cellulases; average ratio of pHsen to pHopt ranged 0.3 0.4 for the five enzymes, which means that an increase or decrease of 1.1 1.7 pH units from pHopt would reduce Vmax by 50%. (iv) Our analysis indicated that the Vmax values from lab measurements with purified enzymes were 1 2 orders of magnitude higher than those for use in SOC decomposition models under field conditions.

  19. Secondary Students' Mental Models of Atoms and Molecules: Implications for Teaching Chemistry.

    ERIC Educational Resources Information Center

    Harrison, Allan G.; Treagust, David F.

    1996-01-01

    Examines the reasoning behind views of atoms and molecules held by students (n=48) and investigates how mental models may assist or hamper further instruction in chemistry. Reports that students prefer models of atoms and molecules that depict them as discrete, concrete structures. Recommends that teachers develop student modeling skills and…

  20. Cross sections of electron capture and electron capture ionization versus the impact parameter in collisions of a proton with multielectron atoms

    NASA Astrophysics Data System (ADS)

    Afrosimov, V. V.; Basalaev, A. A.; Ogurtsov, G. N.; Panov, M. N.

    2014-05-01

    The absolute differential cross sections of scattering of hydrogen atoms resulting from an electron capture and an electron capture ionization are measured for collisions of 4.5- and 11-keV protons with argon and xenon atoms. The range of scattering angles is 0°-2°. From the scattering differential cross section found experimentally, the probabilities of single-electron capture and electron capture ionization as a function of the impact parameter are calculated. The dependences of the incident particle scattering angle on the impact parameter (deviation function) for interactions with Ar and Xe atoms are calculated in terms of classical mechanics using the Moliére—Yukawa potential to describe the interaction of atomic particles. Analysis is given to the probabilities of electron capture and electron capture ionization versus the impact parameter and to the distribution of the electron density on different electron shells in a target atom versus a distance to the core. It is concluded that only electrons from the outer shell of the target atom are involved in the process of electron capture ionization. The cross section of electron capture ionization is calculated in the proton energy range 5-20 keV.

  1. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes.

    PubMed

    Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa; Park, Hyung Gyu; Utke, Ivo

    2014-01-01

    Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays. PMID:24778944

  2. Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes

    PubMed Central

    Yazdani, Nuri; Chawla, Vipin; Edwards, Eve; Wood, Vanessa

    2014-01-01

    Summary Many energy conversion and storage devices exploit structured ceramics with large interfacial surface areas. Vertically aligned carbon nanotube (VACNT) arrays have emerged as possible scaffolds to support large surface area ceramic layers. However, obtaining conformal and uniform coatings of ceramics on structures with high aspect ratio morphologies is non-trivial, even with atomic layer deposition (ALD). Here we implement a diffusion model to investigate the effect of the ALD parameters on coating kinetics and use it to develop a guideline for achieving conformal and uniform thickness coatings throughout the depth of ultra-high aspect ratio structures. We validate the model predictions with experimental data from ALD coatings of VACNT arrays. However, the approach can be applied to predict film conformality as a function of depth for any porous topology, including nanopores and nanowire arrays. PMID:24778944

  3. Development of a phenomenological model for coal slurry atomization

    SciTech Connect

    Dooher, J.P.

    1995-11-01

    Highly concentrated suspensions of coal particles in water or alternate fluids appear to have a wide range of applications for energy production. For enhanced implementation of coal slurry fuel technology, an understanding of coal slurry atomization as a function coal and slurry properties for specific mechanical configurations of nozzle atomizers should be developed.

  4. Sensitivity Analysis of Parameters in Linear-Quadratic Radiobiologic Modeling

    SciTech Connect

    Fowler, Jack F.

    2009-04-01

    Purpose: Radiobiologic modeling is increasingly used to estimate the effects of altered treatment plans, especially for dose escalation. The present article shows how much the linear-quadratic (LQ) (calculated biologically equivalent dose [BED] varies when individual parameters of the LQ formula are varied by {+-}20% and by 1%. Methods: Equivalent total doses (EQD2 = normalized total doses (NTD) in 2-Gy fractions for tumor control, acute mucosal reactions, and late complications were calculated using the linear- quadratic formula with overall time: BED = nd (1 + d/ [{alpha}/{beta}]) - log{sub e}2 (T - Tk) / {alpha}Tp, where BED is BED = total dose x relative effectiveness (RE = nd (1 + d/ [{alpha}/{beta}]). Each of the five biologic parameters in turn was altered by {+-}10%, and the altered EQD2s tabulated; the difference was finally divided by 20. EQD2 or NTD is obtained by dividing BED by the RE for 2-Gy fractions, using the appropriate {alpha}/{beta} ratio. Results: Variations in tumor and acute mucosal EQD ranged from 0.1% to 0.45% per 1% change in each parameter for conventional schedules, the largest variation being caused by overall time. Variations in 'late' EQD were 0.4% to 0.6% per 1% change in the only biologic parameter, the {alpha}/{beta} ratio. For stereotactic body radiotherapy schedules, variations were larger, up to 0.6 to 0.9 for tumor and 1.6% to 1.9% for late, per 1% change in parameter. Conclusions: Robustness occurs similar to that of equivalent uniform dose (EUD), for the same reasons. Total dose, dose per fraction, and dose-rate cause their major effects, as well known.

  5. Parameter Estimation for a Model of Space-Time Rainfall

    NASA Astrophysics Data System (ADS)

    Smith, James A.; Karr, Alan F.

    1985-08-01

    In this paper, parameter estimation procedures, based on data from a network of rainfall gages, are developed for a class of space-time rainfall models. The models, which are designed to represent the spatial distribution of daily rainfall, have three components, one that governs the temporal occurrence of storms, a second that distributes rain cells spatially for a given storm, and a third that determines the rainfall pattern within a rain cell. Maximum likelihood and method of moments procedures are developed. We illustrate that limitations on model structure are imposed by restricting data sources to rain gage networks. The estimation procedures are applied to a 240-mi2 (621 km2) catchment in the Potomac River basin.

  6. Modelling of some parameters from thermoelectric power plants

    NASA Astrophysics Data System (ADS)

    Popa, G. N.; Diniş, C. M.; Deaconu, S. I.; Maksay, Şt; Popa, I.

    2016-02-01

    Paper proposing new mathematical models for the main electrical parameters (active power P, reactive power Q of power supplies) and technological (mass flow rate of steam M from boiler and dust emission E from the output of precipitator) from a thermoelectric power plants using industrial plate-type electrostatic precipitators with three sections used in electrical power plants. The mathematical models were used experimental results taken from industrial facility, from boiler and plate-type electrostatic precipitators with three sections, and has used the least squares method for their determination. The modelling has been used equations of degree 1, 2 and 3. The equations were determined between dust emission depending on active power of power supplies and mass flow rate of steam from boiler, and, also, depending on reactive power of power supplies and mass flow rate of steam from boiler. These equations can be used to control the process from electrostatic precipitators.

  7. Parameters for the AMBER force field for the molecular mechanics modeling of the cobalt corrinoids

    NASA Astrophysics Data System (ADS)

    Marques, H. M.; Ngoma, B.; Egan, T. J.; Brown, K. L.

    2001-04-01

    Additional parameters for the AMBER force field have been developed for the molecular mechanics modeling of the cobalt corrinoids. Parameter development was based on a statistical analysis of the reported structures of these compounds. The resulting force field reproduces bond lengths, bond angles, and torsional angles within 0.01 Å, 0.8°, and 4.0° of the mean crystallographic values, respectively. Parameters for the Co-C bond length and the Co-C-C bond angle for modeling the alkylcobalamins were developed by modeling six alkylcobalamins. The validity of the force field was tested by comparing the results obtained with known experimental features of the structures of the cobalt corrinoids as well as with the results from their modeling using a parameter set for the MM2 force field that has been previously developed and extensively tested. The AMBER force field reproduces the structures of the cobalt corrinoids as well as the MM2 force field, although it tends to underestimate the corrin fold angle, the angle between mean planes through the corrin atoms in the northern and southern half of the molecules, respectively. The force field was applied to a study of the structures of 5'-deoxy-5'-(3-isoadenosyl)cobalamin, 2',5'-dideoxy-5'-adenosylcobalamin and 2',3',5'-trideoxy-5'-adenosylcobalamin. This expansion of the standard AMBER force field provides a force field that can be used for modeling the structures of the B 12-dependent proteins, the structures of some of which are now beginning to emerge. This was verified in a preliminary modeling of the coenzyme B 12 binding site of methylmalonyl coenzyme A mutase.

  8. Anisotropic Effects on Constitutive Model Parameters of Aluminum Alloys

    NASA Astrophysics Data System (ADS)

    Brar, Nachhatter; Joshi, Vasant

    2011-06-01

    Simulation of low velocity impact on structures or high velocity penetration in armor materials heavily rely on constitutive material models. The model constants are required input to computer codes (LS-DYNA, DYNA3D or SPH) to accurately simulate fragment impact on structural components made of high strength 7075-T651 aluminum alloys. Johnson-Cook model constants determined for Al7075-T651 alloy bar material failed to simulate correctly the penetration into 1' thick Al-7075-T651plates. When simulations go well beyond minor parameter tweaking and experimental results are drastically different it is important to determine constitutive parameters from the actual material used in impact/penetration experiments. To investigate anisotropic effects on the yield/flow stress of this alloy we performed quasi-static and high strain rate tensile tests on specimens fabricated in the longitudinal, transverse, and thickness directions of 1' thick Al7075-T651 plate. Flow stresses at a strain rate of ~1100/s in the longitudinal and transverse direction are similar around 670MPa and decreases to 620 MPa in the thickness direction. These data are lower than the flow stress of 760 MPa measured in Al7075-T651 bar stock.

  9. Bayesian parameter estimation for stochastic models of biological cell migration

    NASA Astrophysics Data System (ADS)

    Dieterich, Peter; Preuss, Roland

    2013-08-01

    Cell migration plays an essential role under many physiological and patho-physiological conditions. It is of major importance during embryonic development and wound healing. In contrast, it also generates negative effects during inflammation processes, the transmigration of tumors or the formation of metastases. Thus, a reliable quantification and characterization of cell paths could give insight into the dynamics of these processes. Typically stochastic models are applied where parameters are extracted by fitting models to the so-called mean square displacement of the observed cell group. We show that this approach has several disadvantages and problems. Therefore, we propose a simple procedure directly relying on the positions of the cell's trajectory and the covariance matrix of the positions. It is shown that the covariance is identical with the spatial aging correlation function for the supposed linear Gaussian models of Brownian motion with drift and fractional Brownian motion. The technique is applied and illustrated with simulated data showing a reliable parameter estimation from single cell paths.

  10. Statefinder Parameters for Different Dark Energy Models with Variable G Correction in Kaluza-Klein Cosmology

    NASA Astrophysics Data System (ADS)

    Chakraborty, Shuvendu; Debnath, Ujjal; Jamil, Mubasher; Myrzakulov, Ratbay

    2012-07-01

    In this work, we have calculated the deceleration parameter, statefinder parameters and EoS parameters for different dark energy models with variable G correction in homogeneous, isotropic and non-flat universe for Kaluza-Klein Cosmology. The statefinder parameters have been obtained in terms of some observable parameters like dimensionless density parameter, EoS parameter and Hubble parameter for holographic dark energy, new agegraphic dark energy and generalized Chaplygin gas models.

  11. Microbial Communities Model Parameter Calculation for TSPA/SR

    SciTech Connect

    D. Jolley

    2001-07-16

    This calculation has several purposes. First the calculation reduces the information contained in ''Committed Materials in Repository Drifts'' (BSC 2001a) to useable parameters required as input to MING V1.O (CRWMS M&O 1998, CSCI 30018 V1.O) for calculation of the effects of potential in-drift microbial communities as part of the microbial communities model. The calculation is intended to replace the parameters found in Attachment II of the current In-Drift Microbial Communities Model revision (CRWMS M&O 2000c) with the exception of Section 11-5.3. Second, this calculation provides the information necessary to supercede the following DTN: M09909SPAMING1.003 and replace it with a new qualified dataset (see Table 6.2-1). The purpose of this calculation is to create the revised qualified parameter input for MING that will allow {Delta}G (Gibbs Free Energy) to be corrected for long-term changes to the temperature of the near-field environment. Calculated herein are the quadratic or second order regression relationships that are used in the energy limiting calculations to potential growth of microbial communities in the in-drift geochemical environment. Third, the calculation performs an impact review of a new DTN: M00012MAJIONIS.000 that is intended to replace the currently cited DTN: GS9809083 12322.008 for water chemistry data used in the current ''In-Drift Microbial Communities Model'' revision (CRWMS M&O 2000c). Finally, the calculation updates the material lifetimes reported on Table 32 in section 6.5.2.3 of the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000c) based on the inputs reported in BSC (2001a). Changes include adding new specified materials and updating old materials information that has changed.

  12. Parameter optimization in differential geometry based solvation models.

    PubMed

    Wang, Bao; Wei, G W

    2015-10-01

    Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and non-polar interactions in a self-consistent framework. Our earlier study indicates that DG based non-polar solvation model outperforms other methods in non-polar solvation energy predictions. However, the DG based full solvation model has not shown its superiority in solvation analysis, due to its difficulty in parametrization, which must ensure the stability of the solution of strongly coupled nonlinear Laplace-Beltrami and Poisson-Boltzmann equations. In this work, we introduce new parameter learning algorithms based on perturbation and convex optimization theories to stabilize the numerical solution and thus achieve an optimal parametrization of the DG based solvation models. An interesting feature of the present DG based solvation model is that it provides accurate solvation free energy predictions for both polar and non-polar molecules in a unified formulation. Extensive numerical experiment demonstrates that the present DG based solvation model delivers some of the most accurate predictions of the solvation free energies for a large number of molecules. PMID:26450304

  13. Important Scaling Parameters for Testing Model-Scale Helicopter Rotors

    NASA Technical Reports Server (NTRS)

    Singleton, Jeffrey D.; Yeager, William T., Jr.

    1998-01-01

    An investigation into the effects of aerodynamic and aeroelastic scaling parameters on model scale helicopter rotors has been conducted in the NASA Langley Transonic Dynamics Tunnel. The effect of varying Reynolds number, blade Lock number, and structural elasticity on rotor performance has been studied and the performance results are discussed herein for two different rotor blade sets at two rotor advance ratios. One set of rotor blades were rigid and the other set of blades were dynamically scaled to be representative of a main rotor design for a utility class helicopter. The investigation was con-densities permits the acquisition of data for several Reynolds and Lock number combinations.

  14. [Research on optimization of mathematical model of flow injection-hydride generation-atomic fluorescence spectrometry].

    PubMed

    Cui, Jian; Zhao, Xue-Hong; Wang, Yan; Xiao, Ya-Bing; Jiang, Xue-Hui; Dai, Li

    2014-01-01

    Flow injection-hydride generation-atomic fluorescence spectrometry was a widely used method in the industries of health, environmental, geological and metallurgical fields for the merit of high sensitivity, wide measurement range and fast analytical speed. However, optimization of this method was too difficult as there exist so many parameters affecting the sensitivity and broadening. Generally, the optimal conditions were sought through several experiments. The present paper proposed a mathematical model between the parameters and sensitivity/broadening coefficients using the law of conservation of mass according to the characteristics of hydride chemical reaction and the composition of the system, which was proved to be accurate as comparing the theoretical simulation and experimental results through the test of arsanilic acid standard solution. Finally, this paper has put a relation map between the parameters and sensitivity/broadening coefficients, and summarized that GLS volume, carrier solution flow rate and sample loop volume were the most factors affecting sensitivity and broadening coefficients. Optimizing these three factors with this relation map, the relative sensitivity was advanced by 2.9 times and relative broadening was reduced by 0.76 times. This model can provide a theoretical guidance for the optimization of the experimental conditions. PMID:24783570

  15. Modeling precursor diffusion and reaction of atomic layer deposition in porous structures

    SciTech Connect

    Keuter, Thomas Menzler, Norbert Heribert; Mauer, Georg; Vondahlen, Frank; Vaßen, Robert; Buchkremer, Hans Peter

    2015-01-01

    Atomic layer deposition (ALD) is a technique for depositing thin films of materials with a precise thickness control and uniformity using the self-limitation of the underlying reactions. Usually, it is difficult to predict the result of the ALD process for given external parameters, e.g., the precursor exposure time or the size of the precursor molecules. Therefore, a deeper insight into ALD by modeling the process is needed to improve process control and to achieve more economical coatings. In this paper, a detailed, microscopic approach based on the model developed by Yanguas-Gil and Elam is presented and additionally compared with the experiment. Precursor diffusion and second-order reaction kinetics are combined to identify the influence of the porous substrate's microstructural parameters and the influence of precursor properties on the coating. The thickness of the deposited film is calculated for different depths inside the porous structure in relation to the precursor exposure time, the precursor vapor pressure, and other parameters. Good agreement with experimental results was obtained for ALD zirconiumdioxide (ZrO{sub 2}) films using the precursors tetrakis(ethylmethylamido)zirconium and O{sub 2}. The derivation can be adjusted to describe other features of ALD processes, e.g., precursor and reactive site losses, different growth modes, pore size reduction, and surface diffusion.

  16. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

  17. Inter-atomic potential energy and Grüneisen parameter: A new method for equation of state of solids

    NASA Astrophysics Data System (ADS)

    Parish, Peter G.; Moore, John

    2015-05-01

    This paper presents a rational foundation for the computation of equation of state (EOS) data for solids at high pressure. We demonstrate a new method which makes use of an accurate relation expressing the Grüneisen parameter γ (as a function of the specific volume V of the material) in terms of the specific inter-atomic potential energy ϕ (V). Existing expressions for γ in the literature are usually approximations in terms of total pressure P. There is a variety of such " (γ, P)" formulas and one needs experience in deciding which to use in any particular application. The alternative " (γ, ϕ)" relationship presented here is both unique and exact within the Debye and harmonic approximations and allows the individual terms of the EOS to be determined separately. It is rigorously derived in this paper and solved numerically, using experimental input data for aluminium, copper, lead and gold, to predict ϕ, dϕ / dV, γ, dγ / dV and EOS data for the four metals. Comparison is made with existing computations in the literature showing good agreement. The method can be applied to any metal or non-metal using experimental input data from any suitable volume-dependent locus.

  18. Improving the Ni I atomic model for solar and stellar atmospheric models

    SciTech Connect

    Vieytes, M. C.; Fontenla, J. M. E-mail: johnf@digidyna.com

    2013-06-01

    Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 Å. Previously, the Solar Radiation Physical Modeling (SRPM) models of the solar atmosphere only considered a few levels of this species. Here, we improve the Ni I atomic model by taking into account 61 levels and 490 spectral lines. We compute the populations of these levels in full NLTE using the SRPM code and compare the resulting emerging spectrum with observations. The present atomic model significantly improves the calculation of the solar spectral irradiance at near-UV wavelengths, which is important for Earth atmospheric studies, and particularly for ozone chemistry.

  19. Operation of the computer model for direct atomic oxygen exposure of Earth satellites

    NASA Technical Reports Server (NTRS)

    Bourassa, R. J.; Gruenbaum, P. E.; Gillis, J. R.; Hargraves, C. R.

    1995-01-01

    One of the primary causes of material degradation in low Earth orbit (LEO) is exposure to atomic oxygen. When atomic oxygen molecules collide with an orbiting spacecraft, the relative velocity is 7 to 8 km/sec and the collision energy is 4 to 5 eV per atom. Under these conditions, atomic oxygen may initiate a number of chemical and physical reactions with exposed materials. These reactions contribute to material degradation, surface erosion, and contamination. Interpretation of these effects on materials and the design of space hardware to withstand on-orbit conditions requires quantitative knowledge of the atomic oxygen exposure environment. Atomic oxygen flux is a function of orbit altitude, the orientation of the orbit plan to the Sun, solar and geomagnetic activity, and the angle between exposed surfaces and the spacecraft heading. We have developed a computer model to predict the atomic oxygen exposure of spacecraft in low Earth orbit. The application of this computer model is discussed.

  20. Insight into model mechanisms through automatic parameter fitting: a new methodological framework for model development

    PubMed Central

    2014-01-01

    Background Striking a balance between the degree of model complexity and parameter identifiability, while still producing biologically feasible simulations using modelling is a major challenge in computational biology. While these two elements of model development are closely coupled, parameter fitting from measured data and analysis of model mechanisms have traditionally been performed separately and sequentially. This process produces potential mismatches between model and data complexities that can compromise the ability of computational frameworks to reveal mechanistic insights or predict new behaviour. In this study we address this issue by presenting a generic framework for combined model parameterisation, comparison of model alternatives and analysis of model mechanisms. Results The presented methodology is based on a combination of multivariate metamodelling (statistical approximation of the input–output relationships of deterministic models) and a systematic zooming into biologically feasible regions of the parameter space by iterative generation of new experimental designs and look-up of simulations in the proximity of the measured data. The parameter fitting pipeline includes an implicit sensitivity analysis and analysis of parameter identifiability, making it suitable for testing hypotheses for model reduction. Using this approach, under-constrained model parameters, as well as the coupling between parameters within the model are identified. The methodology is demonstrated by refitting the parameters of a published model of cardiac cellular mechanics using a combination of measured data and synthetic data from an alternative model of the same system. Using this approach, reduced models with simplified expressions for the tropomyosin/crossbridge kinetics were found by identification of model components that can be omitted without affecting the fit to the parameterising data. Our analysis revealed that model parameters could be constrained to a standard

  1. Coupling of an average-atom model with a collisional-radiative equilibrium model

    SciTech Connect

    Faussurier, G. Blancard, C.; Cossé, P.

    2014-11-15

    We present a method to combine a collisional-radiative equilibrium model and an average-atom model to calculate bound and free electron wavefunctions in hot dense plasmas by taking into account screening. This approach allows us to calculate electrical resistivity and thermal conductivity as well as pressure in non local thermodynamic equilibrium plasmas. Illustrations of the method are presented for dilute titanium plasma.

  2. System parameters for erythropoiesis control model: Comparison of normal values in human and mouse model

    NASA Technical Reports Server (NTRS)

    1979-01-01

    The computer model for erythropoietic control was adapted to the mouse system by altering system parameters originally given for the human to those which more realistically represent the mouse. Parameter values were obtained from a variety of literature sources. Using the mouse model, the mouse was studied as a potential experimental model for spaceflight. Simulation studies of dehydration and hypoxia were performed. A comparison of system parameters for the mouse and human models is presented. Aside from the obvious differences expected in fluid volumes, blood flows and metabolic rates, larger differences were observed in the following: erythrocyte life span, erythropoietin half-life, and normal arterial pO2.

  3. A Lumped Parameter Model for Feedback Studies in Tokamaks

    NASA Astrophysics Data System (ADS)

    Chance, M. S.; Chu, M. S.; Okabayashi, M.; Glasser, A. H.

    2004-11-01

    A lumped circuit model of the feedback stabilization studies in tokamaks is calculated. This work parallels the formulation by Boozer^a, is analogous to the studies done on axisymmetric modes^b, and generalizes the cylindrical model^c. The lumped circuit parameters are derived from the DCON derived eigenfunctions of the plasma, the resistive shell and the feedback coils. The inductances are calculated using the VACUUM code which is designed to calculate the responses between the various elements in the feedback system. The results are compared with the normal mode^d and the system identification^e approaches. ^aA.H. Boozer, Phys. Plasmas 5, 3350 (1998). ^b E.A. Lazarus et al., Nucl. Fusion 30, 111 (1990). ^c M. Okabayashi et al., Nucl. Fusion 38, 1607 (1998). ^dM.S. Chu et al., Nucl. Fusion 43, 441 (2003). ^eY.Q. Liu et al., Phys. Plasmas 7, 3681 (2000).

  4. Breakdown parameter for kinetic modeling of multiscale gas flows.

    PubMed

    Meng, Jianping; Dongari, Nishanth; Reese, Jason M; Zhang, Yonghao

    2014-06-01

    Multiscale methods built purely on the kinetic theory of gases provide information about the molecular velocity distribution function. It is therefore both important and feasible to establish new breakdown parameters for assessing the appropriateness of a fluid description at the continuum level by utilizing kinetic information rather than macroscopic flow quantities alone. We propose a new kinetic criterion to indirectly assess the errors introduced by a continuum-level description of the gas flow. The analysis, which includes numerical demonstrations, focuses on the validity of the Navier-Stokes-Fourier equations and corresponding kinetic models and reveals that the new criterion can consistently indicate the validity of continuum-level modeling in both low-speed and high-speed flows at different Knudsen numbers. PMID:25019910

  5. A cluster expansion model for predicting activation barrier of atomic processes

    SciTech Connect

    Rehman, Tafizur; Jaipal, M.; Chatterjee, Abhijit

    2013-06-15

    We introduce a procedure based on cluster expansion models for predicting the activation barrier of atomic processes encountered while studying the dynamics of a material system using the kinetic Monte Carlo (KMC) method. Starting with an interatomic potential description, a mathematical derivation is presented to show that the local environment dependence of the activation barrier can be captured using cluster interaction models. Next, we develop a systematic procedure for training the cluster interaction model on-the-fly, which involves: (i) obtaining activation barriers for handful local environments using nudged elastic band (NEB) calculations, (ii) identifying the local environment by analyzing the NEB results, and (iii) estimating the cluster interaction model parameters from the activation barrier data. Once a cluster expansion model has been trained, it is used to predict activation barriers without requiring any additional NEB calculations. Numerical studies are performed to validate the cluster expansion model by studying hop processes in Ag/Ag(100). We show that the use of cluster expansion model with KMC enables efficient generation of an accurate process rate catalog.

  6. Modeling non-local thermodynamic equilibrium plasma using the Flexible Atomic Code data

    NASA Astrophysics Data System (ADS)

    Han, Bo; Wang, Feilu; Salzmann, David; Zhao, Gang

    2015-04-01

    We present a new code, RCF ("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non-local thermodynamic equilibrium condition, especially photoinization-dominated plasmas. RCF takes almost all of the radiative and collisional atomic processes into a rate equation to interpret the plasmas systematically. The Flexible Atomic Code (FAC) supplies all the atomic data needed for RCF, which insures calculating completeness and consistency of atomic data. With four input parameters relating to the radiation source and target plasma, RCF calculates the population of levels and charge states, as well as potential emission spectrum. In a preliminary application, RCF successfully reproduced the results of a photoionization experiment with reliable atomic data. The effects of the most important atomic processes on the charge state distribution are also discussed.

  7. A novel criterion for determination of material model parameters

    NASA Astrophysics Data System (ADS)

    Andrade-Campos, A.; de-Carvalho, R.; Valente, R. A. F.

    2011-05-01

    Parameter identification problems have emerged due to the increasing demanding of precision in the numerical results obtained by Finite Element Method (FEM) software. High result precision can only be obtained with confident input data and robust numerical techniques. The determination of parameters should always be performed confronting numerical and experimental results leading to the minimum difference between them. However, the success of this task is dependent of the specification of the cost/objective function, defined as the difference between the experimental and the numerical results. Recently, various objective functions have been formulated to assess the errors between the experimental and computed data (Lin et al., 2002; Cao and Lin, 2008; among others). The objective functions should be able to efficiently lead the optimisation process. An ideal objective function should have the following properties: (i) all the experimental data points on the curve and all experimental curves should have equal opportunity to be optimised; and (ii) different units and/or the number of curves in each sub-objective should not affect the overall performance of the fitting. These two criteria should be achieved without manually choosing the weighting factors. However, for some non-analytical specific problems, this is very difficult in practice. Null values of experimental or numerical values also turns the task difficult. In this work, a novel objective function for constitutive model parameter identification is presented. It is a generalization of the work of Cao and Lin and it is suitable for all kinds of constitutive models and mechanical tests, including cyclic tests and Baushinger tests with null values.

  8. Standard model parameters and the search for new physics

    SciTech Connect

    Marciano, W.J.

    1988-04-01

    In these lectures, my aim is to present an up-to-date status report on the standard model and some key tests of electroweak unification. Within that context, I also discuss how and where hints of new physics may emerge. To accomplish those goals, I have organized my presentation as follows: I discuss the standard model parameters with particular emphasis on the gauge coupling constants and vector boson masses. Examples of new physics appendages are also briefly commented on. In addition, because these lectures are intended for students and thus somewhat pedagogical, I have included an appendix on dimensional regularization and a simple computational example that employs that technique. Next, I focus on weak charged current phenomenology. Precision tests of the standard model are described and up-to-date values for the Cabibbo-Kobayashi-Maskawa (CKM) mixing matrix parameters are presented. Constraints implied by those tests for a 4th generation, supersymmetry, extra Z/prime/ bosons, and compositeness are also discussed. I discuss weak neutral current phenomenology and the extraction of sin/sup 2/ /theta//sub W/ from experiment. The results presented there are based on a recently completed global analysis of all existing data. I have chosen to concentrate that discussion on radiative corrections, the effect of a heavy top quark mass, and implications for grand unified theories (GUTS). The potential for further experimental progress is also commented on. I depart from the narrowest version of the standard model and discuss effects of neutrino masses and mixings. I have chosen to concentrate on oscillations, the Mikheyev-Smirnov- Wolfenstein (MSW) effect, and electromagnetic properties of neutrinos. On the latter topic, I will describe some recent work on resonant spin-flavor precession. Finally, I conclude with a prospectus on hopes for the future. 76 refs.

  9. Model structure and parameter identification in soil carbon models using incubation data

    NASA Astrophysics Data System (ADS)

    Sierra, Carlos

    2015-04-01

    Models of soil organic matter dynamics play an important role in integrating different sources of information and help to predict future behavior of carbon stocks and fluxes in soils. In particular, compartment-based models have proved successful at integrating data from laboratory and field experiments to estimate the range of cycling rates of organic matter found in different soils. Complex models with particular mechanisms explaining processes related to the stabilization and destabilization of organic matter usually include a large number of parameters than simpler models that omit detailed mechanisms. This poses a challenge to parameterize complex models. Depending on the type of data available, the estimation of parameters in complex models may lead to identifiability problems, i.e. obtaining different combinations of parameters that give equally good predictions in relation to the observed data. In this contribution, I explore the problem of identifiability in soil organic matter models, pointing out combinations of empirical data and model structure that can minimize identifiability issues. In particular, I will show how common datasets from incubation experiments can only help to uniquely identify small number of parameters for simple models. Isotopic data and soil fractionations can help to reduce identifiability issues, but only to a limited extend. In medium-complexity models including stabilization and destabilization mechanisms, only up to 4 to 5 parameters may be uniquely identified when a full set of respiration fluxes, stocks, fractions and isotopic data are integrated to inform parameter estimation.

  10. Variational methods to estimate terrestrial ecosystem model parameters

    NASA Astrophysics Data System (ADS)

    Delahaies, Sylvain; Roulstone, Ian

    2016-04-01

    Carbon is at the basis of the chemistry of life. Its ubiquity in the Earth system is the result of complex recycling processes. Present in the atmosphere in the form of carbon dioxide it is adsorbed by marine and terrestrial ecosystems and stored within living biomass and decaying organic matter. Then soil chemistry and a non negligible amount of time transform the dead matter into fossil fuels. Throughout this cycle, carbon dioxide is released in the atmosphere through respiration and combustion of fossils fuels. Model-data fusion techniques allow us to combine our understanding of these complex processes with an ever-growing amount of observational data to help improving models and predictions. The data assimilation linked ecosystem carbon (DALEC) model is a simple box model simulating the carbon budget allocation for terrestrial ecosystems. Over the last decade several studies have demonstrated the relative merit of various inverse modelling strategies (MCMC, ENKF, 4DVAR) to estimate model parameters and initial carbon stocks for DALEC and to quantify the uncertainty in the predictions. Despite its simplicity, DALEC represents the basic processes at the heart of more sophisticated models of the carbon cycle. Using adjoint based methods we study inverse problems for DALEC with various data streams (8 days MODIS LAI, monthly MODIS LAI, NEE). The framework of constraint optimization allows us to incorporate ecological common sense into the variational framework. We use resolution matrices to study the nature of the inverse problems and to obtain data importance and information content for the different type of data. We study how varying the time step affect the solutions, and we show how "spin up" naturally improves the conditioning of the inverse problems.

  11. 'Bubble chamber model' of fast atom bombardment induced processes.

    PubMed

    Kosevich, Marina V; Shelkovsky, Vadim S; Boryak, Oleg A; Orlov, Vadim V

    2003-01-01

    A hypothesis concerning FAB mechanisms, referred to as a 'bubble chamber FAB model', is proposed. This model can provide an answer to the long-standing question as to how fragile biomolecules and weakly bound clusters can survive under high-energy particle impact on liquids. The basis of this model is a simple estimation of saturated vapour pressure over the surface of liquids, which shows that all liquids ever tested by fast atom bombardment (FAB) and liquid secondary ion mass spectrometry (SIMS) were in the superheated state under the experimental conditions applied. The result of the interaction of the energetic particles with superheated liquids is known to be qualitatively different from that with equilibrium liquids. It consists of initiation of local boiling, i.e., in formation of vapour bubbles along the track of the energetic particle. This phenomenon has been extensively studied in the framework of nuclear physics and provides the basis for construction of the well-known bubble chamber detectors. The possibility of occurrence of similar processes under FAB of superheated liquids substantiates a conceptual model of emission of secondary ions suggested by Vestal in 1983, which assumes formation of bubbles beneath the liquid surface, followed by their bursting accompanied by release of microdroplets and clusters as a necessary intermediate step for the creation of molecular ions. The main distinctive feature of the bubble chamber FAB model, proposed here, is that the bubbles are formed not in the space and time-restricted impact-excited zone, but in the nearby liquid as a 'normal' boiling event, which implies that the temperature both within the bubble and in the droplets emerging on its burst is practically the same as that of the bulk liquid sample. This concept can resolve the paradox of survival of intact biomolecules under FAB, since the part of the sample participating in the liquid-gas transition via the bubble mechanism has an ambient temperature

  12. Analysing DNA structural parameters using a mesoscopic model

    NASA Astrophysics Data System (ADS)

    Amarante, Tauanne D.; Weber, Gerald

    2014-03-01

    The Peyrard-Bishop model is a mesoscopic approximation to model DNA and RNA molecules. Several variants of this model exists, from 3D Hamiltonians, including torsional angles, to simpler 2D versions. Currently, we are able to parametrize the 2D variants of the model which allows us to extract important information about the molecule. For example, with this technique we were able recently to obtain the hydrogen bonds of RNA from melting temperatures, which previously were obtainable only from NMR measurements. Here, we take the 3D torsional Hamiltonian and set the angles to zero. Curiously, in doing this we do not recover the traditional 2D Hamiltonians. Instead, we obtain a different 2D Hamiltonian which now includes a base pair step distance, commonly known as rise. A detailed knowledge of the rise distance is important as it determines the overall length of the DNA molecule. This 2D Hamiltonian provides us with the exciting prospect of obtaining DNA structural parameters from melting temperatures. Our results of the rise distance at low salt concentration are in good qualitative agreement with those from several published x-ray measurements. We also found an important dependence of the rise distance with salt concentration. In contrast to our previous calculations, the elastic constants now show little dependence with salt concentrations which appears to be closer to what is seen experimentally in DNA flexibility experiments.

  13. The S-parameter in holographic technicolor models

    NASA Astrophysics Data System (ADS)

    Agashe, Kaustubh; Csáki, Csaba; Reece, Matthew; Grojean, Christophe

    2007-12-01

    We study the S parameter, considering especially its sign, in models of electroweak symmetry breaking (EWSB) in extra dimensions, with fermions localized near the UV brane. Such models are conjectured to be dual to 4D strong dynamics triggering EWSB. The motivation for such a study is that a negative value of S can significantly ameliorate the constraints from electroweak precision data on these models, allowing lower mass scales (TeV or below) for the new particles and leading to easier discovery at the LHC. We first extend an earlier proof of S>0 for EWSB by boundary conditions in arbitrary metric to the case of general kinetic functions for the gauge fields or arbitrary kinetic mixing. We then consider EWSB in the bulk by a Higgs VEV showing that S is positive for arbitrary metric and Higgs profile, assuming that the effects from higher-dimensional operators in the 5D theory are sub-leading and can therefore be neglected. For the specific case of AdS5 with a power law Higgs profile, we also show that S ~ +O(1), including effects of possible kinetic mixing from higher-dimensional operator (of NDA size) in the 5D theory. Therefore, our work strongly suggests that S is positive in calculable models in extra dimensions.

  14. Hierarchical parameter identification in models of respiratory mechanics.

    PubMed

    Schranz, C; Knöbel, C; Kretschmer, J; Zhao, Z; Möller, K

    2011-11-01

    Potential harmful effects of ventilation therapy could be reduced by model-based predictions of the effects of ventilator settings to the patient. To obtain optimal predictions, the model has to be individualized based on patients' data. Given a nonlinear model, the result of parameter identification using iterative numerical methods depends on initial estimates. In this work, a feasible hierarchical identification process is proposed and compared to the commonly implemented direct approach with randomized initial values. The hierarchical approach is exemplarily illustrated by identifying the viscoelastic model (VEM) of respiratory mechanics, whose a priori identifiability was proven. To demonstrate its advantages over the direct approach, two different data sources were employed. First, correctness of the approach was shown with simulation data providing controllable conditions. Second, the clinical potential was evaluated under realistic conditions using clinical data from 13 acute respiratory distress syndrome (ARDS) patients. Simulation data revealed that the success rate of the direct approach exponentially decreases with increasing deviation of the initial estimates while the hierarchical approach always obtained the correct solution. The average computing time using clinical data for the direct approach equals 4.77 s (SD  =  1.32) and 2.41 s (SD  =  0.01) for the hierarchical approach. These investigations demonstrate that a hierarchical approach may be beneficial with respect to robustness and efficiency using simulated and clinical data. PMID:21880567

  15. Stepglue, AN Effective Method for Parameter Estimation and Uncertainty Analysis of Geochemical Models with Wide Parameter Dimensionality

    NASA Astrophysics Data System (ADS)

    Sharifi, A.; Kalin, L.; Hantush, M. M.

    2013-12-01

    The Generalized Likelihood Uncertainty Estimation (GLUE) method is a practical tool for evaluating parameter uncertainty and distinguishing behavioral parameter sets, which are deemed acceptable in reproducing observed behavior of a system, from non-behavioral sets. When a conventional GLUE methodology is applied to a complex geochemical model, depending on the type of observed constituent used for model verification, parameters effecting more than one process might end up having different behavioral distributions. To overcome this problem, we propose a Stepwise GLUE procedure (StepGLUE), which can better identify the behavioral distributions of the model parameters regardless of the data being used for model verification. StepGLUE method uses a three step approach for identifying parameter behavioral domains that produce optimal results for all model constituents. In step 0, model parameters are divided into two groups: group A consisting of parameters exclusive to a single constituent (e.g. denitrification rate, which only effects nitrate pool) and group B consisting of parameters affecting more than constituent (e.g. nitrification rate which engages both ammonia and nitrate related processes). In step 1, for each constituent (like nitrate), we identify the most sensitive parameters through Kolmogorov-Smirnov (KS) test, using a single-constituent likelihood measure. If any of the parameters listed in group A end up being sensitive, new parameter values are generated for them according to their behavioral distributions. This process is necessary to avoid carrying over parameter uncertainty of one constituent to other constituents in the model. At the end of step one, new series of Monte Carlo simulations are performed with modified parameters. In step 2 (parameter oriented phase), we re-evaluate constituent sensitivity to all model parameters using KS test, however, this time the focus is on parameters in group B. For each of the group B parameters that show up in

  16. Multi-objective parameter optimization of common land model using adaptive surrogate modeling

    NASA Astrophysics Data System (ADS)

    Gong, W.; Duan, Q.; Li, J.; Wang, C.; Di, Z.; Dai, Y.; Ye, A.; Miao, C.

    2015-05-01

    Parameter specification usually has significant influence on the performance of land surface models (LSMs). However, estimating the parameters properly is a challenging task due to the following reasons: (1) LSMs usually have too many adjustable parameters (20 to 100 or even more), leading to the curse of dimensionality in the parameter input space; (2) LSMs usually have many output variables involving water/energy/carbon cycles, so that calibrating LSMs is actually a multi-objective optimization problem; (3) Regional LSMs are expensive to run, while conventional multi-objective optimization methods need a large number of model runs (typically ~105-106). It makes parameter optimization computationally prohibitive. An uncertainty quantification framework was developed to meet the aforementioned challenges, which include the following steps: (1) using parameter screening to reduce the number of adjustable parameters, (2) using surrogate models to emulate the responses of dynamic models to the variation of adjustable parameters, (3) using an adaptive strategy to improve the efficiency of surrogate modeling-based optimization; (4) using a weighting function to transfer multi-objective optimization to single-objective optimization. In this study, we demonstrate the uncertainty quantification framework on a single column application of a LSM - the Common Land Model (CoLM), and evaluate the effectiveness and efficiency of the proposed framework. The result indicate that this framework can efficiently achieve optimal parameters in a more effective way. Moreover, this result implies the possibility of calibrating other large complex dynamic models, such as regional-scale LSMs, atmospheric models and climate models.

  17. Liquid atomization

    NASA Astrophysics Data System (ADS)

    Bayvel, L.; Orzechowski, Z.

    The present text defines the physical processes of liquid atomization, the primary types of atomizers and their design, and ways of measuring spray characteristics; it also presents experimental investigation results on atomizers and illustrative applications for them. Attention is given to the macrostructural and microstructural parameters of atomized liquids; swirl, pneumatic, and rotary atomizers; and optical drop sizing methods, with emphasis on nonintrusive optical methods.

  18. Impact of parameter uncertainty on carbon sequestration modeling

    NASA Astrophysics Data System (ADS)

    Bandilla, K.; Celia, M. A.

    2013-12-01

    Geologic carbon sequestration through injection of supercritical carbon dioxide (CO2) into the subsurface is one option to reduce anthropogenic CO¬2 emissions. Widespread industrial-scale deployment, on the order of giga-tonnes of CO2 injected per year, will be necessary for carbon sequestration to make a significant contribution to solving the CO2 problem. Deep saline formations are suitable targets for CO2 sequestration due to their large storage capacity, high injectivity, and favorable pressure and temperature regimes. Due to the large areal extent of saline formations, and the need to inject very large amounts of CO2, multiple sequestration operations are likely to be developed in the same formation. The injection-induced migration of both CO2 and resident formation fluids (brine) needs to be predicted to determine the feasibility of industrial-scale deployment of carbon sequestration. Due to the larger spatial scale of the domain, many of the modeling parameters (e.g., permeability) will be highly uncertain. In this presentation we discuss a sensitivity analysis of both pressure response and CO2 plume migration to variations of model parameters such as permeability, compressibility and temperature. The impact of uncertainty in the stratigraphic succession is also explored. The sensitivity analysis is conducted using a numerical vertically-integrated modeling approach. The Illinois Basin, USA is selected as the test site for this study, due to its large storage capacity and large number of stationary CO2 sources. As there is currently only one active CO2 injection operation in the Illinois Basin, a hypothetical injection scenario is used, where CO2 is injected at the locations of large CO2 emitters related to electricity generation, ethanol production and hydrocarbon refinement. The Area of Review (AoR) is chosen as the comparison metric, as it includes both the CO2 plume size and pressure response.

  19. Incorporation of shuttle CCT parameters in computer simulation models

    NASA Technical Reports Server (NTRS)

    Huntsberger, Terry

    1990-01-01

    Computer simulations of shuttle missions have become increasingly important during recent years. The complexity of mission planning for satellite launch and repair operations which usually involve EVA has led to the need for accurate visibility and access studies. The PLAID modeling package used in the Man-Systems Division at Johnson currently has the necessary capabilities for such studies. In addition, the modeling package is used for spatial location and orientation of shuttle components for film overlay studies such as the current investigation of the hydrogen leaks found in the shuttle flight. However, there are a number of differences between the simulation studies and actual mission viewing. These include image blur caused by the finite resolution of the CCT monitors in the shuttle and signal noise from the video tubes of the cameras. During the course of this investigation the shuttle CCT camera and monitor parameters are incorporated into the existing PLAID framework. These parameters are specific for certain camera/lens combinations and the SNR characteristics of these combinations are included in the noise models. The monitor resolution is incorporated using a Gaussian spread function such as that found in the screen phosphors in the shuttle monitors. Another difference between the traditional PLAID generated images and actual mission viewing lies in the lack of shadows and reflections of light from surfaces. Ray tracing of the scene explicitly includes the lighting and material characteristics of surfaces. The results of some preliminary studies using ray tracing techniques for the image generation process combined with the camera and monitor effects are also reported.

  20. Quantitative analysis of doped/undoped ZnO nanomaterials using laser assisted atom probe tomography: Influence of the analysis parameters

    NASA Astrophysics Data System (ADS)

    Amirifar, Nooshin; Lardé, Rodrigue; Talbot, Etienne; Pareige, Philippe; Rigutti, Lorenzo; Mancini, Lorenzo; Houard, Jonathan; Castro, Celia; Sallet, Vincent; Zehani, Emir; Hassani, Said; Sartel, Corine; Ziani, Ahmed; Portier, Xavier

    2015-12-01

    In the last decade, atom probe tomography has become a powerful tool to investigate semiconductor and insulator nanomaterials in microelectronics, spintronics, and optoelectronics. In this paper, we report an investigation of zinc oxide nanostructures using atom probe tomography. We observed that the chemical composition of zinc oxide is strongly dependent on the analysis parameters used for atom probe experiments. It was observed that at high laser pulse energies, the electric field at the specimen surface is strongly dependent on the crystallographic directions. This dependence leads to an inhomogeneous field evaporation of the surface atoms, resulting in unreliable measurements. We show that the laser pulse energy has to be well tuned to obtain reliable quantitative chemical composition measurements of undoped and doped ZnO nanomaterials.

  1. Quantitative analysis of doped/undoped ZnO nanomaterials using laser assisted atom probe tomography: Influence of the analysis parameters

    SciTech Connect

    Amirifar, Nooshin; Lardé, Rodrigue Talbot, Etienne; Pareige, Philippe; Rigutti, Lorenzo; Mancini, Lorenzo; Houard, Jonathan; Castro, Celia; Sallet, Vincent; Zehani, Emir; Hassani, Said; Sartel, Corine; Ziani, Ahmed; Portier, Xavier

    2015-12-07

    In the last decade, atom probe tomography has become a powerful tool to investigate semiconductor and insulator nanomaterials in microelectronics, spintronics, and optoelectronics. In this paper, we report an investigation of zinc oxide nanostructures using atom probe tomography. We observed that the chemical composition of zinc oxide is strongly dependent on the analysis parameters used for atom probe experiments. It was observed that at high laser pulse energies, the electric field at the specimen surface is strongly dependent on the crystallographic directions. This dependence leads to an inhomogeneous field evaporation of the surface atoms, resulting in unreliable measurements. We show that the laser pulse energy has to be well tuned to obtain reliable quantitative chemical composition measurements of undoped and doped ZnO nanomaterials.

  2. System identification of finite element modeling parameters using experimental spatial dynamic modeling

    NASA Astrophysics Data System (ADS)

    Lindholm, Brian E.; West, Robert L.

    1994-09-01

    A design parameter based update methodology for updating finite models based on the results of experimental dynamics tests is presented. In the proposed method, analyst-selected design parameters are updated with the objective of making realistic changes to a finite element model that will enable the model to more accurately predict the behavior of the structure. This process of 'reconciling' the finite element model with experimental data seeks to bring uncertainty in design parameters into the formulation for realistic updates of the model parameters. The reconciliation process becomes a problem of system identification. Since the finite element model is a spatial model, the high spatial density measurement of the structure's operating shape by the scanning laser-Doppler vibrometer is highly desirable. The reconciliation process updates the selected design parameters by solving a non-linear least-squares problem in which the differences between laser-based velocity measurements and analytically derived structural velocity fields are minimized over the entire structure. In the formulation, design or model parameters with greatest uncertainty are identified first, retaining statistical qualification on the estimates. This method lends itself to cross-validation of the model over the entire structure as well as at several frequencies of interest or over a frequency range. Model order analysis can also be performed within the process to ensure that the correct model is identified. The experimental velocity field is obtained by sinusoidally exciting the test structure at a given frequency and acquiring steady-state velocity data with a scanning laser-Doppler vibrometer. Conceptually, the laser-based measurements are samples of the structure's velocity field of operating shape. The finite element formulation used to generate the analytical steady-state velocity field is derived using either a dynamic stiffness finite element formulation or a static stiffness

  3. Fast and accurate modeling of molecular atomization energies with machine learning.

    PubMed

    Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert; von Lilienfeld, O Anatole

    2012-02-01

    We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solving the molecular Schrödinger equation is mapped onto a nonlinear statistical regression problem of reduced complexity. Regression models are trained on and compared to atomization energies computed with hybrid density-functional theory. Cross validation over more than seven thousand organic molecules yields a mean absolute error of ∼10  kcal/mol. Applicability is demonstrated for the prediction of molecular atomization potential energy curves. PMID:22400967

  4. Modeling parameter extraction for DNQ-novolak thick film resists

    NASA Astrophysics Data System (ADS)

    Henderson, Clifford L.; Scheer, Steven A.; Tsiartas, Pavlos C.; Rathsack, Benjamen M.; Sagan, John P.; Dammel, Ralph R.; Erdmann, Andreas; Willson, C. Grant

    1998-06-01

    Optical lithography with special thick film DNQ-novolac photoresists have been practiced for many years to fabricate microstructures that require feature heights ranging from several to hundreds of microns such as thin film magnetic heads. It is common in these thick film photoresist systems to observe interesting non-uniform profiles with narrow regions near the top surface of the film that transition into broader and more concave shapes near the bottom of the resist profile. A number of explanations have been proposed for these various observations including the formation of `dry skins' at the resist surface and the presence of solvent gradients in the film which serve to modify the local development rate of the photoresist. There have been few detailed experimental studies of the development behavior of thick films resists. This has been due to part to the difficulty in studying these films with conventional dissolution rate monitors (DRMs). In general, this lack of experimental data along with other factors has made simulation and modeling of thick film resist performance difficult. As applications such as thin film head manufacturing drive to smaller features with higher aspect ratios, the need for accurate thick film simulation capability continues to grow. A new multi-wavelength DRM tool has been constructed and used in conjunction with a resist bleaching tool and rigorous parameter extraction techniques to establish exposure and development parameters for two thick film resists, AZTM 4330-RS and AZTM 9200. Simulations based on these parameters show good agreement to resist profiles for these two resists.

  5. Inverse modeling of hydrologic parameters using surface flux and runoff observations in the Community Land Model

    NASA Astrophysics Data System (ADS)

    Sun, Y.; Hou, Z.; Huang, M.; Tian, F.; Leung, L. R.

    2013-04-01

    This study demonstrates the possibility of inverting hydrologic parameters using surface flux and runoff observations in version 4 of the Community Land Model (CLM4). Previous studies showed that surface flux and runoff calculations are sensitive to major hydrologic parameters in CLM4 over different watersheds, and illustrated the necessity and possibility of parameter calibration. Two inversion strategies, the deterministic least-square fitting and stochastic Markov-Chain Monte-Carlo (MCMC) Bayesian inversion approaches, are evaluated by applying them to CLM4 at selected sites. The unknowns to be estimated include surface and subsurface runoff generation parameters and vadose zone soil water parameters. We find that using model parameters calibrated by the least-square fitting provides little improvements in the model simulations but the sampling-based stochastic inversion approaches are consistent - as more information comes in, the predictive intervals of the calibrated parameters become narrower and the misfits between the calculated and observed responses decrease. In general, parameters that are identified to be significant through sensitivity analyses and statistical tests are better calibrated than those with weak or nonlinear impacts on flux or runoff observations. Temporal resolution of observations has larger impacts on the results of inverse modeling using heat flux data than runoff data. Soil and vegetation cover have important impacts on parameter sensitivities, leading to different patterns of posterior distributions of parameters at different sites. Overall, the MCMC-Bayesian inversion approach effectively and reliably improves the simulation of CLM under different climates and environmental conditions. Bayesian model averaging of the posterior estimates with different reference acceptance probabilities can smooth the posterior distribution and provide more reliable parameter estimates, but at the expense of wider uncertainty bounds.

  6. Inverse Modeling of Hydrologic Parameters Using Surface Flux and Runoff Observations in the Community Land Model

    SciTech Connect

    Sun, Yu; Hou, Zhangshuan; Huang, Maoyi; Tian, Fuqiang; Leung, Lai-Yung R.

    2013-12-10

    This study demonstrates the possibility of inverting hydrologic parameters using surface flux and runoff observations in version 4 of the Community Land Model (CLM4). Previous studies showed that surface flux and runoff calculations are sensitive to major hydrologic parameters in CLM4 over different watersheds, and illustrated the necessity and possibility of parameter calibration. Two inversion strategies, the deterministic least-square fitting and stochastic Markov-Chain Monte-Carlo (MCMC) - Bayesian inversion approaches, are evaluated by applying them to CLM4 at selected sites. The unknowns to be estimated include surface and subsurface runoff generation parameters and vadose zone soil water parameters. We find that using model parameters calibrated by the least-square fitting provides little improvements in the model simulations but the sampling-based stochastic inversion approaches are consistent - as more information comes in, the predictive intervals of the calibrated parameters become narrower and the misfits between the calculated and observed responses decrease. In general, parameters that are identified to be significant through sensitivity analyses and statistical tests are better calibrated than those with weak or nonlinear impacts on flux or runoff observations. Temporal resolution of observations has larger impacts on the results of inverse modeling using heat flux data than runoff data. Soil and vegetation cover have important impacts on parameter sensitivities, leading to the different patterns of posterior distributions of parameters at different sites. Overall, the MCMC-Bayesian inversion approach effectively and reliably improves the simulation of CLM under different climates and environmental conditions. Bayesian model averaging of the posterior estimates with different reference acceptance probabilities can smooth the posterior distribution and provide more reliable parameter estimates, but at the expense of wider uncertainty bounds.

  7. The relative variational model - A topological view of matter and its properties: Space occupancy by the atoms

    SciTech Connect

    Dias, M. S.; De Vasconcelos, V.; Mattos, J. R. L.; Jordao, E.

    2012-07-01

    Formal definitions of convergence, connected-ness and continuity were established to characterize and describe the crystalline solid and its properties as a unified notion in the topological space. In this unified notion, physical and material properties are modeled by means of an intrinsic and invariable form function: the Relative Variational Model. The crystalline solid is assumed an empty space that has been filled with atoms and phonons, i.e., the crystal is built with packages of matter and energy in a regular and orderly repetitive pattern along three orthogonal dimensions of the space. The spatial occupation of the atom in the crystalline structure is determined by its mean vibrational volume, which also defines the lattice parameter or interatomic distance. However, as packages of vibrational energy, phonons can only exist as vibrations of atoms. Any variation of internal energy is in fact the discretized variations of phonon's population. These variations occur in the quantized modes of vibration, and therefore the balance between the frequency and amplitude of vibrations also is a dynamic variable. In this paper, the Relative Variational Model was applied to de-convolutions of frequency spectra of the inelastic neutron scatterings. Some dynamic aspects of atom vibration were presented and evaluated in support to the model's fundamentals. (authors)

  8. Modeling three-dimensional network formation with an atomic lattice model: Application to silicic acid polymerization

    NASA Astrophysics Data System (ADS)

    Jin, Lin; Auerbach, Scott M.; Monson, Peter A.

    2011-04-01

    We present an atomic lattice model for studying the polymerization of silicic acid in sol-gel and related processes for synthesizing silica materials. Our model is based on Si and O atoms occupying the sites of a body-centered-cubic lattice, with all atoms arranged in SiO4 tetrahedra. This is the simplest model that allows for variation in the Si-O-Si angle, which is largely responsible for the versatility in silica polymorphs. The model describes the assembly of polymerized silica structures starting from a solution of silicic acid in water at a given concentration and pH. This model can simulate related materials—chalcogenides and clays—by assigning energy penalties to particular ring geometries in the polymerized structures. The simplicity of this approach makes it possible to study the polymerization process to higher degrees of polymerization and larger system sizes than has been possible with previous atomistic models. We have performed Monte Carlo simulations of the model at two concentrations: a low density state similar to that used in the clear solution synthesis of silicalite-1, and a high density state relevant to experiments on silica gel synthesis. For the high concentration system where there are NMR data on the temporal evolution of the Qn distribution, we find that the model gives good agreement with the experimental data. The model captures the basic mechanism of silica polymerization and provides quantitative structural predictions on ring-size distributions in good agreement with x-ray and neutron diffraction data.

  9. Modeling soil detachment capacity by rill flow using hydraulic parameters

    NASA Astrophysics Data System (ADS)

    Wang, Dongdong; Wang, Zhanli; Shen, Nan; Chen, Hao

    2016-04-01

    The relationship between soil detachment capacity (Dc) by rill flow and hydraulic parameters (e.g., flow velocity, shear stress, unit stream power, stream power, and unit energy) at low flow rates is investigated to establish an accurate experimental model. Experiments are conducted using a 4 × 0.1 m rill hydraulic flume with a constant artificial roughness on the flume bed. The flow rates range from 0.22 × 10-3 m2 s-1 to 0.67 × 10-3 m2 s-1, and the slope gradients vary from 15.8% to 38.4%. Regression analysis indicates that the Dc by rill flow can be predicted using the linear equations of flow velocity, stream power, unit stream power, and unit energy. Dc by rill flow that is fitted to shear stress can be predicted with a power function equation. Predictions based on flow velocity, unit energy, and stream power are powerful, but those based on shear stress, especially on unit stream power, are relatively poor. The prediction based on flow velocity provides the best estimates of Dc by rill flow because of the simplicity and availability of its measurements. Owing to error in measuring flow velocity at low flow rates, the predictive abilities of Dc by rill flow using all hydraulic parameters are relatively lower in this study compared with the results of previous research. The measuring accuracy of experiments for flow velocity should be improved in future research.

  10. Dielectric spectroscopy at the nanoscale by atomic force microscopy: A simple model linking materials properties and experimental response

    SciTech Connect

    Miccio, Luis A. Colmenero, Juan; Kummali, Mohammed M.; Alegría, Ángel; Schwartz, Gustavo A.

    2014-05-14

    The use of an atomic force microscope for studying molecular dynamics through dielectric spectroscopy with spatial resolution in the nanometer scale is a recently developed approach. However, difficulties in the quantitative connection of the obtained data and the material dielectric properties, namely, frequency dependent dielectric permittivity, have limited its application. In this work, we develop a simple electrical model based on physically meaningful parameters to connect the atomic force microscopy (AFM) based dielectric spectroscopy experimental results with the material dielectric properties. We have tested the accuracy of the model and analyzed the relevance of the forces arising from the electrical interaction with the AFM probe cantilever. In this way, by using this model, it is now possible to obtain quantitative information of the local dielectric material properties in a broad frequency range. Furthermore, it is also possible to determine the experimental setup providing the best sensitivity in the detected signal.

  11. Parameters-related uncertainty in modeling sugar cane yield with an agro-Land Surface Model

    NASA Astrophysics Data System (ADS)

    Valade, A.; Ciais, P.; Vuichard, N.; Viovy, N.; Ruget, F.; Gabrielle, B.

    2012-12-01

    Agro-Land Surface Models (agro-LSM) have been developed from the coupling of specific crop models and large-scale generic vegetation models. They aim at accounting for the spatial distribution and variability of energy, water and carbon fluxes within soil-vegetation-atmosphere continuum with a particular emphasis on how crop phenology and agricultural management practice influence the turbulent fluxes exchanged with the atmosphere, and the underlying water and carbon pools. A part of the uncertainty in these models is related to the many parameters included in the models' equations. In this study, we quantify the parameter-based uncertainty in the simulation of sugar cane biomass production with the agro-LSM ORCHIDEE-STICS on a multi-regional approach with data from sites in Australia, La Reunion and Brazil. First, the main source of uncertainty for the output variables NPP, GPP, and sensible heat flux (SH) is determined through a screening of the main parameters of the model on a multi-site basis leading to the selection of a subset of most sensitive parameters causing most of the uncertainty. In a second step, a sensitivity analysis is carried out on the parameters selected from the screening analysis at a regional scale. For this, a Monte-Carlo sampling method associated with the calculation of Partial Ranked Correlation Coefficients is used. First, we quantify the sensitivity of the output variables to individual input parameters on a regional scale for two regions of intensive sugar cane cultivation in Australia and Brazil. Then, we quantify the overall uncertainty in the simulation's outputs propagated from the uncertainty in the input parameters. Seven parameters are identified by the screening procedure as driving most of the uncertainty in the agro-LSM ORCHIDEE-STICS model output at all sites. These parameters control photosynthesis (optimal temperature of photosynthesis, optimal carboxylation rate), radiation interception (extinction coefficient), root

  12. Sound propagation and absorption in foam - A distributed parameter model.

    NASA Technical Reports Server (NTRS)

    Manson, L.; Lieberman, S.

    1971-01-01

    Liquid-base foams are highly effective sound absorbers. A better understanding of the mechanisms of sound absorption in foams was sought by exploration of a mathematical model of bubble pulsation and coupling and the development of a distributed-parameter mechanical analog. A solution by electric-circuit analogy was thus obtained and transmission-line theory was used to relate the physical properties of the foams to the characteristic impedance and propagation constants of the analog transmission line. Comparison of measured physical properties of the foam with values obtained from measured acoustic impedance and propagation constants and the transmission-line theory showed good agreement. We may therefore conclude that the sound propagation and absorption mechanisms in foam are accurately described by the resonant response of individual bubbles coupled to neighboring bubbles.

  13. Estimation of Enthalpy of Formation of Liquid Transition Metal Alloys: A Modified Prescription Based on Macroscopic Atom Model of Cohesion

    NASA Astrophysics Data System (ADS)

    Raju, Subramanian; Saibaba, Saroja

    2016-09-01

    The enthalpy of formation Δo H f is an important thermodynamic quantity, which sheds significant light on fundamental cohesive and structural characteristics of an alloy. However, being a difficult one to determine accurately through experiments, simple estimation procedures are often desirable. In the present study, a modified prescription for estimating Δo H f L of liquid transition metal alloys is outlined, based on the Macroscopic Atom Model of cohesion. This prescription relies on self-consistent estimation of liquid-specific model parameters, namely electronegativity ( ϕ L) and bonding electron density ( n b L ). Such unique identification is made through the use of well-established relationships connecting surface tension, compressibility, and molar volume of a metallic liquid with bonding charge density. The electronegativity is obtained through a consistent linear scaling procedure. The preliminary set of values for ϕ L and n b L , together with other auxiliary model parameters, is subsequently optimized to obtain a good numerical agreement between calculated and experimental values of Δo H f L for sixty liquid transition metal alloys. It is found that, with few exceptions, the use of liquid-specific model parameters in Macroscopic Atom Model yields a physically consistent methodology for reliable estimation of mixing enthalpies of liquid alloys.

  14. Estimation of Enthalpy of Formation of Liquid Transition Metal Alloys: A Modified Prescription Based on Macroscopic Atom Model of Cohesion

    NASA Astrophysics Data System (ADS)

    Raju, Subramanian; Saibaba, Saroja

    2016-07-01

    The enthalpy of formation Δo H f is an important thermodynamic quantity, which sheds significant light on fundamental cohesive and structural characteristics of an alloy. However, being a difficult one to determine accurately through experiments, simple estimation procedures are often desirable. In the present study, a modified prescription for estimating Δo H {f/L} of liquid transition metal alloys is outlined, based on the Macroscopic Atom Model of cohesion. This prescription relies on self-consistent estimation of liquid-specific model parameters, namely electronegativity (ϕ L) and bonding electron density (n {b/L}). Such unique identification is made through the use of well-established relationships connecting surface tension, compressibility, and molar volume of a metallic liquid with bonding charge density. The electronegativity is obtained through a consistent linear scaling procedure. The preliminary set of values for ϕ L and n {b/L}, together with other auxiliary model parameters, is subsequently optimized to obtain a good numerical agreement between calculated and experimental values of Δo H {f/L} for sixty liquid transition metal alloys. It is found that, with few exceptions, the use of liquid-specific model parameters in Macroscopic Atom Model yields a physically consistent methodology for reliable estimation of mixing enthalpies of liquid alloys.

  15. Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

    NASA Technical Reports Server (NTRS)

    Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

    2003-01-01

    Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

  16. Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I.

    NASA Technical Reports Server (NTRS)

    Bautista, M. A.; Fivet, V.; Quinet, P.; Dunn, J.; Gull, T. R.; Kallman, T. R.; Mendoza, C.

    2013-01-01

    We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data.We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of Oiii and Fe ii and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe ii]. Key words: atomic data - atomic processes - line: formation - methods: data analysis - molecular data - molecular processes - techniques: spectroscopic

  17. Verification Techniques for Parameter Selection and Bayesian Model Calibration Presented for an HIV Model

    NASA Astrophysics Data System (ADS)

    Wentworth, Mami Tonoe

    Uncertainty quantification plays an important role when making predictive estimates of model responses. In this context, uncertainty quantification is defined as quantifying and reducing uncertainties, and the objective is to quantify uncertainties in parameter, model and measurements, and propagate the uncertainties through the model, so that one can make a predictive estimate with quantified uncertainties. Two of the aspects of uncertainty quantification that must be performed prior to propagating uncertainties are model calibration and parameter selection. There are several efficient techniques for these processes; however, the accuracy of these methods are often not verified. This is the motivation for our work, and in this dissertation, we present and illustrate verification frameworks for model calibration and parameter selection in the context of biological and physical models. First, HIV models, developed and improved by [2, 3, 8], describe the viral infection dynamics of an HIV disease. These are also used to make predictive estimates of viral loads and T-cell counts and to construct an optimal control for drug therapy. Estimating input parameters is an essential step prior to uncertainty quantification. However, not all the parameters are identifiable, implying that they cannot be uniquely determined by the observations. These unidentifiable parameters can be partially removed by performing parameter selection, a process in which parameters that have minimal impacts on the model response are determined. We provide verification techniques for Bayesian model calibration and parameter selection for an HIV model. As an example of a physical model, we employ a heat model with experimental measurements presented in [10]. A steady-state heat model represents a prototypical behavior for heat conduction and diffusion process involved in a thermal-hydraulic model, which is a part of nuclear reactor models. We employ this simple heat model to illustrate verification

  18. Non-local correlation and quantum discord in two atoms in the non-degenerate model

    SciTech Connect

    Mohamed, A.-B.A.

    2012-12-15

    By using geometric quantum discord (GQD) and measurement-induced nonlocality (MIN), quantum correlation is investigated for two atoms in the non-degenerate two-photon Tavis-Cummings model. It is shown that there is no asymptotic decay for MIN while asymptotic decay exists for GQD. Quantum correlations can be strengthened by introducing the dipole-dipole interaction. The evolvement period of quantum correlation gets shorter with the increase in the dipole-dipole parameter. It is found that there exists not only quantum nonlocality without entanglement but also quantum nonlocality without quantum discord. Also, the MIN and GQD are raised rather than entanglement, and also with weak initial entanglement, there are MIN and entanglement in a interval of death quantum discord. - Highlights: Black-Right-Pointing-Pointer Geometric quantum discord (GQD) and measurement induced nonlocality (MIN) are used to investigate the correlations of two two-level atoms. Black-Right-Pointing-Pointer There is no asymptotic decay for MIN while asymptotic decay exists for GQD. Black-Right-Pointing-Pointer Quantum correlations can be strengthened by introducing the dipole-dipole interaction. Black-Right-Pointing-Pointer There exists not only quantum nonlocality without entanglement but also without discord. Black-Right-Pointing-Pointer Weak initial entanglement leads to MIN and entanglement in intervals of death discord.

  19. Hydrological modeling in alpine catchments: sensing the critical parameters towards an efficient model calibration.

    PubMed

    Achleitner, S; Rinderer, M; Kirnbauer, R

    2009-01-01

    For the Tyrolean part of the river Inn, a hybrid model for flood forecast has been set up and is currently in its test phase. The system is a hybrid system which comprises of a hydraulic 1D model for the river Inn, and the hydrological models HQsim (Rainfall-runoff-discharge model) and the snow and ice melt model SES for modeling the rainfall runoff form non-glaciated and glaciated tributary catchment respectively. Within this paper the focus is put on the hydrological modeling of the totally 49 connected non-glaciated catchments realized with the software HQsim. In the course of model calibration, the identification of the most sensitive parameters is important aiming at an efficient calibration procedure. The indicators used for explaining the parameter sensitivities were chosen specifically for the purpose of flood forecasting. Finally five model parameters could be identified as being sensitive for model calibration when aiming for a well calibrated model for flood conditions. In addition two parameters were identified which are sensitive in situations where the snow line plays an important role. PMID:19759453

  20. Project Physics Reader 5, Models of the Atom.

    ERIC Educational Resources Information Center

    Harvard Univ., Cambridge, MA. Harvard Project Physics.

    As a supplement to Project Physics Unit 5, a collection of articles is presented in this reader for student browsing. Nine excerpts are given under the following headings: failure and success, Einstein, Mr. Tompkins and simultaneity, parable of the surveyors, outside and inside the elevator, the teacher and the Bohr theory of atom, Dirac and Born,…

  1. Inverse Modeling of Hydrologic Parameters Using Surface Flux and Streamflow Observations in the Community Land Model

    NASA Astrophysics Data System (ADS)

    Sun, Y.; Hou, Z.; Huang, M.; Tian, F.; Leung, L.

    2012-12-01

    This study aims at demonstrating the possibility of calibrating hydrologic parameters using surface flux and streamflow observations in version 4 of the Community Land Model (CLM4). Previously we showed that surface flux and streamflow calculations are sensitive to several key hydrologic parameters in CLM4, and discussed the necessity and possibility of parameter calibration. In this study, we evaluate performances of several different inversion strategies, including least-square fitting, quasi Monte-Carlo (QMC) sampling based Bayesian updating, and a Markov-Chain Monte-Carlo (MCMC) Bayesian inversion approach. The parameters to be calibrated include the surface and subsurface runoff generation parameters and vadose zone soil water parameters. We discuss the effects of surface flux and streamflow observations on the inversion results and compare their consistency and reliability using both monthly and daily observations at various flux tower and MOPEX sites. We find that the sampling-based stochastic inversion approaches behaved consistently - as more information comes in, the predictive intervals of the calibrated parameters as well as the misfits between the calculated and observed observations decrease. In general, the parameters that are identified to be significant through sensitivity analyses and statistical tests are better calibrated than those with weak or nonlinear impacts on flux or streamflow observations. We also evaluated the possibility of probabilistic model averaging for more consistent parameter estimation.

  2. Parameter Estimation and Parameterization Uncertainty Using Bayesian Model Averaging

    NASA Astrophysics Data System (ADS)

    Tsai, F. T.; Li, X.

    2007-12-01

    This study proposes Bayesian model averaging (BMA) to address parameter estimation uncertainty arisen from non-uniqueness in parameterization methods. BMA provides a means of incorporating multiple parameterization methods for prediction through the law of total probability, with which an ensemble average of hydraulic conductivity distribution is obtained. Estimation uncertainty is described by the BMA variances, which contain variances within and between parameterization methods. BMA shows the facts that considering more parameterization methods tends to increase estimation uncertainty and estimation uncertainty is always underestimated using a single parameterization method. Two major problems in applying BMA to hydraulic conductivity estimation using a groundwater inverse method will be discussed in the study. The first problem is the use of posterior probabilities in BMA, which tends to single out one best method and discard other good methods. This problem arises from Occam's window that only accepts models in a very narrow range. We propose a variance window to replace Occam's window to cope with this problem. The second problem is the use of Kashyap information criterion (KIC), which makes BMA tend to prefer high uncertain parameterization methods due to considering the Fisher information matrix. We found that Bayesian information criterion (BIC) is a good approximation to KIC and is able to avoid controversial results. We applied BMA to hydraulic conductivity estimation in the 1,500-foot sand aquifer in East Baton Rouge Parish, Louisiana.

  3. Dynamic parameters in models of atmospheric vortex structures

    NASA Astrophysics Data System (ADS)

    Dobryshman, E. M.; Kochina, V. G.; Letunova, T. A.

    2013-09-01

    Vortex simulation and the computation of fields of dynamic parameters of vortex structures (velocity, rotor velocity, and helicity) are carried out with the use of exact hydrodynamic equations in a cylindrical coordinate system. Components of centripetal and Coriolis accelerations are taken into account in the initial equations. Internal and external solutions are defined. Internal solutions ignore the disturbances of the pressure field, but they are considered in external solutions. The simulation is carried out so that the effect of accounting for spatial coordinates on the structure of the above fields is pronounced. It is shown that the initial kinetic energy of rotating motion transforms into the kinetic energy of radial and vertical velocity components in models with centripetal acceleration. In models with Coriolis acceleration, the Rossby effect is clearly pronounced. The method of an "inverse problem" is used for finding external solutions, i.e., reconstruction of the pressure field at specified velocity components. Computations have shown that tangential components mainly contribute to the velocity and helicity vortex moduli at the initial stage.

  4. FEM numerical model study of electrosurgical dispersive electrode design parameters.

    PubMed

    Pearce, John A

    2015-08-01

    Electrosurgical dispersive electrodes must safely carry the surgical current in monopolar procedures, such as those used in cutting, coagulation and radio frequency ablation (RFA). Of these, RFA represents the most stringent design constraint since ablation currents are often more than 1 to 2 Arms (continuous) for several minutes depending on the size of the lesion desired and local heat transfer conditions at the applicator electrode. This stands in contrast to standard surgical activations, which are intermittent, and usually less than 1 Arms, but for several seconds at a time. Dispersive electrode temperature rise is also critically determined by the sub-surface skin anatomy, thicknesses of the subcutaneous and supra-muscular fat, etc. Currently, we lack fundamental engineering design criteria that provide an estimating framework for preliminary designs of these electrodes. The lack of a fundamental design framework means that a large number of experiments must be conducted in order to establish a reasonable design. Previously, an attempt to correlate maximum temperatures in experimental work with the average current density-time product failed to yield a good match. This paper develops and applies a new measure of an electrode stress parameter that correlates well with both the previous experimental data and with numerical models of other electrode shapes. The finite element method (FEM) model work was calibrated against experimental RF lesions in porcine skin to establish the fundamental principle underlying dispersive electrode performance. The results can be used in preliminary electrode design calculations, experiment series design and performance evaluation. PMID:26736814

  5. Mechanical models for insect locomotion: stability and parameter studies

    NASA Astrophysics Data System (ADS)

    Schmitt, John; Holmes, Philip

    2001-08-01

    We extend the analysis of simple models for the dynamics of insect locomotion in the horizontal plane, developed in [Biol. Cybern. 83 (6) (2000) 501] and applied to cockroach running in [Biol. Cybern. 83 (6) (2000) 517]. The models consist of a rigid body with a pair of effective legs (each representing the insect’s support tripod) placed intermittently in ground contact. The forces generated may be prescribed as functions of time, or developed by compression of a passive leg spring. We find periodic gaits in both cases, and show that prescribed (sinusoidal) forces always produce unstable gaits, unless they are allowed to rotate with the body during stride, in which case a (small) range of physically unrealistic stable gaits does exist. Stability is much more robust in the passive spring case, in which angular momentum transfer at touchdown/liftoff can result in convergence to asymptotically straight motions with bounded yaw, fore-aft and lateral velocity oscillations. Using a non-dimensional formulation of the equations of motion, we also develop exact and approximate scaling relations that permit derivation of gait characteristics for a range of leg stiffnesses, lengths, touchdown angles, body masses and inertias, from a single gait family computed at ‘standard’ parameter values.

  6. Sensitivity of numerical dispersion modeling to explosive source parameters

    SciTech Connect

    Baskett, R.L. ); Cederwall, R.T. )

    1991-02-13

    The calculation of downwind concentrations from non-traditional sources, such as explosions, provides unique challenges to dispersion models. The US Department of Energy has assigned the Atmospheric Release Advisory Capability (ARAC) at the Lawrence Livermore National Laboratory (LLNL) the task of estimating the impact of accidental radiological releases to the atmosphere anywhere in the world. Our experience includes responses to over 25 incidents in the past 16 years, and about 150 exercises a year. Examples of responses to explosive accidents include the 1980 Titan 2 missile fuel explosion near Damascus, Arkansas and the hydrogen gas explosion in the 1986 Chernobyl nuclear power plant accident. Based on judgment and experience, we frequently estimate the source geometry and the amount of toxic material aerosolized as well as its particle size distribution. To expedite our real-time response, we developed some automated algorithms and default assumptions about several potential sources. It is useful to know how well these algorithms perform against real-world measurements and how sensitive our dispersion model is to the potential range of input values. In this paper we present the algorithms we use to simulate explosive events, compare these methods with limited field data measurements, and analyze their sensitivity to input parameters. 14 refs., 7 figs., 2 tabs.

  7. Constitutive modeling of ascending thoracic aortic aneurysms using microstructural parameters.

    PubMed

    Pasta, Salvatore; Phillippi, Julie A; Tsamis, Alkiviadis; D'Amore, Antonio; Raffa, Giuseppe M; Pilato, Michele; Scardulla, Cesare; Watkins, Simon C; Wagner, William R; Gleason, Thomas G; Vorp, David A

    2016-02-01

    Ascending thoracic aortic aneurysm (ATAA) has been associated with diminished biomechanical strength and disruption in the collagen fiber microarchitecture. Additionally, the congenital bicuspid aortic valve (BAV) leads to a distinct extracellular matrix structure that may be related to ATAA development at an earlier age than degenerative aneurysms arising in patients with the morphological normal tricuspid aortic valve (TAV). The purpose of this study was to model the fiber-reinforced mechanical response of ATAA specimens from patients with either BAV or TAV. This was achieved by combining image-analysis derived parameters of collagen fiber dispersion and alignment with tensile testing data. Then, numerical simulations were performed to assess the role of anisotropic constitutive formulation on the wall stress distribution of aneurysmal aorta. Results indicate that both BAV ATAA and TAV ATAA have altered collagen fiber architecture in the medial plane of experimentally-dissected aortic tissues when compared to normal ascending aortic specimens. The study findings highlight that differences in the collagen fiber distribution mostly influences the resulting wall stress distribution rather than the peak stress. We conclude that fiber-reinforced constitutive modeling that takes into account the collagen fiber defect inherent to the aneurysmal ascending aorta is paramount for accurate finite element predictions and ultimately for biomechanical-based indicators to reliably distinguish the more from the less 'malignant' ATAAs. PMID:26669606

  8. Regionalization of Parameters of the Continuous Rainfall-Runoff model Based on Bayesian Generalized Linear Model

    NASA Astrophysics Data System (ADS)

    Kim, Tae-Jeong; Kim, Ki-Young; Shin, Dong-Hoon; Kwon, Hyun-Han

    2015-04-01

    It has been widely acknowledged that the appropriate simulation of natural streamflow at ungauged sites is one of the fundamental challenges to hydrology community. In particular, the key to reliable runoff simulation in ungauged basins is a reliable rainfall-runoff model and a parameter estimation. In general, parameter estimation in rainfall-runoff models is a complex issue due to an insufficient hydrologic data. This study aims to regionalize the parameters of the continuous rainfall-runoff model in conjunction with Bayesian statistical techniques to facilitate uncertainty analysis. First, this study uses the Bayesian Markov Chain Monte Carlo scheme for the Sacramento rainfall-runoff model that has been widely used around the world. The Sacramento model is calibrated against daily runoff observation, and thirteen parameters of the model are optimized as well as posterior distributor distributions for each parameter are derived. Second, we applied Bayesian generalized linear regression model to set of the parameters with basin characteristics (e.g. area and slope), to obtain a functional relationship between pairs of variables. The proposed model was validated in two gauged watersheds in accordance with the efficiency criteria such as the Nash-Sutcliffe efficiency, coefficient of efficiency, index of agreement and coefficient of correlation. The future study will be further focused on uncertainty analysis to fully incorporate propagation of the uncertainty into the regionalization framework. KEYWORDS: Ungauge, Parameter, Sacramento, Generalized linear model, Regionalization Acknowledgement This research was supported by a Grant (13SCIPA01) from Smart Civil Infrastructure Research Program funded by the Ministry of Land, Infrastructure and Transport (MOLIT) of Korea government and the Korea Agency for Infrastructure Technology Advancement (KAIA).

  9. Numerical modeling of ozone production in a pulsed homogeneous discharge: A parameter study

    SciTech Connect

    Nilsson, J.O.; Eninger, J.E.

    1997-02-01

    The pulsed volume discharge is an alternative for the efficient generation of ozone in compact systems. This paper presents a parameter study of the reactions in this kind of homogeneous discharge by using a numerical model which solves plasma chemical kinetic rate and energy equations. Results are presented of ozone generation efficiency versus ozone concentration for different parameter combinations. Two parameter regimes are identified and analyzed. In the plasma phase ozone formation regime, where significant amounts of ozone are produced during the discharge pulse, it is found that higher ozone concentrations can be obtained than in the neutral phase ozone formation regime, where most of the ozone is formed after the discharge pulse. In the two-step ozone formation process, the rate of conversion of atomic oxygen plays a key role. In both regimes the ozone generation efficiency increases as n is increased or T{sub 0} decreased. The maximum concentration is 3% at 10 amagat and 100 K. The results on ozone accumulation in multiple pulse discharges are presented. In contrast to the single pulse case, higher efficiency is achieved at lower gas density. This scaling can be explained by losses due to ion currents. A tradeoff can be made between ozone generation efficiency and the number of pulses required to reach a certain concentration.

  10. A model for energy transfer in collisions of atoms with highly excited molecules.

    PubMed

    Houston, Paul L; Conte, Riccardo; Bowman, Joel M

    2015-05-21

    A model for energy transfer in the collision between an atom and a highly excited target molecule has been developed on the basis of classical mechanics and turning point analysis. The predictions of the model have been tested against the results of trajectory calculations for collisions of five different target molecules with argon or helium under a variety of temperatures, collision energies, and initial rotational levels. The model predicts selected moments of the joint probability distribution, P(Jf,ΔE) with an R(2) ≈ 0.90. The calculation is efficient, in most cases taking less than one CPU-hour. The model provides several insights into the energy transfer process. The joint probability distribution is strongly dependent on rotational energy transfer and conservation laws and less dependent on vibrational energy transfer. There are two mechanisms for rotational excitation, one due to motion normal to the intermolecular potential and one due to motion tangential to it and perpendicular to the line of centers. Energy transfer is found to depend strongly on the intermolecular potential and only weakly on the intramolecular potential. Highly efficient collisions are a natural consequence of the energy transfer and arise due to collisions at "sweet spots" in the space of impact parameter and molecular orientation. PMID:25907301

  11. Hubbard Model for Atomic Impurities Bound by the Vortex Lattice of a Rotating Bose-Einstein Condensate.

    PubMed

    Johnson, T H; Yuan, Y; Bao, W; Clark, S R; Foot, C; Jaksch, D

    2016-06-17

    We investigate cold bosonic impurity atoms trapped in a vortex lattice formed by condensed bosons of another species. We describe the dynamics of the impurities by a bosonic Hubbard model containing occupation-dependent parameters to capture the effects of strong impurity-impurity interactions. These include both a repulsive direct interaction and an attractive effective interaction mediated by the Bose-Einstein condensate. The occupation dependence of these two competing interactions drastically affects the Hubbard model phase diagram, including causing the disappearance of some Mott lobes. PMID:27367366

  12. Hubbard Model for Atomic Impurities Bound by the Vortex Lattice of a Rotating Bose-Einstein Condensate

    NASA Astrophysics Data System (ADS)

    Johnson, T. H.; Yuan, Y.; Bao, W.; Clark, S. R.; Foot, C.; Jaksch, D.

    2016-06-01

    We investigate cold bosonic impurity atoms trapped in a vortex lattice formed by condensed bosons of another species. We describe the dynamics of the impurities by a bosonic Hubbard model containing occupation-dependent parameters to capture the effects of strong impurity-impurity interactions. These include both a repulsive direct interaction and an attractive effective interaction mediated by the Bose-Einstein condensate. The occupation dependence of these two competing interactions drastically affects the Hubbard model phase diagram, including causing the disappearance of some Mott lobes.

  13. Identifying Atomic Structure as a Threshold Concept: Student Mental Models and Troublesomeness

    ERIC Educational Resources Information Center

    Park, Eun Jung; Light, Gregory

    2009-01-01

    Atomic theory or the nature of matter is a principal concept in science and science education. This has, however, been complicated by the difficulty students have in learning the concept and the subsequent construction of many alternative models. To understand better the conceptual barriers to learning atomic structure, this study explores the…

  14. A simple model for optical capture of atoms in strong magnetic quadrupole fields

    NASA Astrophysics Data System (ADS)

    Haubrich, D.; Höpe, A.; Meschede, D.

    1993-10-01

    The radiative capture of cesium atoms from the gas phase in a magnetooptic trap with strong magnetic field gradients is studied. A simplified analytic model is used to derive an upper limit for capture velocities. The resulting scaling law agrees well with the observed number of atoms and with the density as a function of field gradient.

  15. Simultaneous model discrimination and parameter estimation in dynamic models of cellular systems

    PubMed Central

    2013-01-01

    Background Model development is a key task in systems biology, which typically starts from an initial model candidate and, involving an iterative cycle of hypotheses-driven model modifications, leads to new experimentation and subsequent model identification steps. The final product of this cycle is a satisfactory refined model of the biological phenomena under study. During such iterative model development, researchers frequently propose a set of model candidates from which the best alternative must be selected. Here we consider this problem of model selection and formulate it as a simultaneous model selection and parameter identification problem. More precisely, we consider a general mixed-integer nonlinear programming (MINLP) formulation for model selection and identification, with emphasis on dynamic models consisting of sets of either ODEs (ordinary differential equations) or DAEs (differential algebraic equations). Results We solved the MINLP formulation for model selection and identification using an algorithm based on Scatter Search (SS). We illustrate the capabilities and efficiency of the proposed strategy with a case study considering the KdpD/KdpE system regulating potassium homeostasis in Escherichia coli. The proposed approach resulted in a final model that presents a better fit to the in silico generated experimental data. Conclusions The presented MINLP-based optimization approach for nested-model selection and identification is a powerful methodology for model development in systems biology. This strategy can be used to perform model selection and parameter estimation in one single step, thus greatly reducing the number of experiments and computations of traditional modeling approaches. PMID:23938131

  16. An Adaptive Sequential Design for Model Discrimination and Parameter Estimation in Non-Linear Nested Models

    SciTech Connect

    Tommasi, C.; May, C.

    2010-09-30

    The DKL-optimality criterion has been recently proposed for the dual problem of model discrimination and parameter estimation, for the case of two rival models. A sequential version of the DKL-optimality criterion is herein proposed in order to discriminate and efficiently estimate more than two nested non-linear models. Our sequential method is inspired by the procedure of Biswas and Chaudhuri (2002), which is however useful only in the set up of nested linear models.

  17. Plasma injection and atomic physics models for use in particle simulation codes

    SciTech Connect

    Procassini, R.J. California Univ., Berkeley, CA . Electronics Research Lab.)

    1991-06-12

    Models of plasma injection (creation) and charged/neutral atomic physics which are suitable for incorporation into particle simulation codes are described. Both planar and distributed source injection models are considered. Results obtained from planar injection into a collisionless plasma-sheath region are presented. The atomic physics package simulates the charge exchange and impact ionization interactions which occur between charged particles and neutral atoms in a partially-ionized plasma. These models are applicable to a wide range of problems, from plasma processing of materials to transport in the edge region of a tokamak plasma. 18 refs., 6 figs.

  18. Atomic nitrogen: a parameter study of a micro-scale atmospheric pressure plasma jet by means of molecular beam mass spectrometry

    NASA Astrophysics Data System (ADS)

    Schneider, Simon; Dünnbier, Mario; Hübner, Simon; Reuter, Stephan; Benedikt, Jan

    2014-12-01

    Absolute atomic nitrogen densities (N) in the effluent of a micro-scale atmospheric pressure plasma jet (µ-APPJ) operated in He with small admixtures of molecular nitrogen (N2) are measured by means of molecular beam mass spectrometry. Focusing on changes of the external plasma parameters, the dependency of the atomic nitrogen density on the admixture of molecular nitrogen to the plasma, the variation of applied electrode voltage and the variation of distance between the jet nozzle and the sampling orifice of the mass spectrometer are analysed. When varying the N2 admixture, a maximum density of atomic nitrogen of approximately 1.5  ×  1014 cm-3 (~6 ppm) is reached at about 0.25% N2 admixture. Moreover, the N density increases approximately linearly with the applied voltage. Both results are comparable to atomic oxygen (O) behaviour of the µ-APPJ operated at equal plasma conditions except for admixing molecular O2 instead of nitrogen (Ellerweg et al 2010 New J. Phys. 12 013021). The N density decreases continuously with increasing distance, but the decrease is slower than in the case of O atoms in He/O2 plasma. N atoms with a density of 2.0  ×  1013 cm-3 (~0.8 ppm) are still detected at 40 mm distance from the jet nozzle in controlled He/N2 atmosphere. The simple fluid simulation of N diffusion does not reproduce the measured densities of N. Nevertheless, a simulation taking into account atomic nitrogen reactions with gas impurities are able to reproduce the measured data, indicating that these reactions are an important loss mechanism of N atoms. The presented results are relevant for the future investigation of interactions of reactive nitrogen species with biological substrates.

  19. Modeling Linear and Cyclic PKS Intermediates through Atom Replacement

    PubMed Central

    2015-01-01

    The mechanistic details of many polyketide synthases (PKSs) remain elusive due to the instability of transient intermediates that are not accessible via conventional methods. Here we report an atom replacement strategy that enables the rapid preparation of polyketone surrogates by selective atom replacement, thereby providing key substrate mimetics for detailed mechanistic evaluations. Polyketone mimetics are positioned on the actinorhodin acyl carrier protein (actACP) to probe the underpinnings of substrate association upon nascent chain elongation and processivity. Protein NMR is used to visualize substrate interaction with the actACP, where a tetraketide substrate is shown not to bind within the protein, while heptaketide and octaketide substrates show strong association between helix II and IV. To examine the later cyclization stages, we extended this strategy to prepare stabilized cyclic intermediates and evaluate their binding by the actACP. Elongated monocyclic mimics show much longer residence time within actACP than shortened analogs. Taken together, these observations suggest ACP-substrate association occurs both before and after ketoreductase action upon the fully elongated polyketone, indicating a key role played by the ACP within PKS timing and processivity. These atom replacement mimetics offer new tools to study protein and substrate interactions and are applicable to a wide variety of PKSs. PMID:25406716

  20. Recommended direct simulation Monte Carlo collision model parameters for modeling ionized air transport processes

    NASA Astrophysics Data System (ADS)

    Swaminathan-Gopalan, Krishnan; Stephani, Kelly A.

    2016-02-01

    A systematic approach for calibrating the direct simulation Monte Carlo (DSMC) collision model parameters to achieve consistency in the transport processes is presented. The DSMC collision cross section model parameters are calibrated for high temperature atmospheric conditions by matching the collision integrals from DSMC against ab initio based collision integrals that are currently employed in the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) and Data Parallel Line Relaxation (DPLR) high temperature computational fluid dynamics solvers. The DSMC parameter values are computed for the widely used Variable Hard Sphere (VHS) and the Variable Soft Sphere (VSS) models using the collision-specific pairing approach. The recommended best-fit VHS/VSS parameter values are provided over a temperature range of 1000-20 000 K for a thirteen-species ionized air mixture. Use of the VSS model is necessary to achieve consistency in transport processes of ionized gases. The agreement of the VSS model transport properties with the transport properties as determined by the ab initio collision integral fits was found to be within 6% in the entire temperature range, regardless of the composition of the mixture. The recommended model parameter values can be readily applied to any gas mixture involving binary collisional interactions between the chemical species presented for the specified temperature range.

  1. Accurate analytical method for the extraction of solar cell model parameters

    NASA Astrophysics Data System (ADS)

    Phang, J. C. H.; Chan, D. S. H.; Phillips, J. R.

    1984-05-01

    Single diode solar cell model parameters are rapidly extracted from experimental data by means of the presently derived analytical expressions. The parameter values obtained have a less than 5 percent error for most solar cells, in light of the extraction of model parameters for two cells of differing quality which were compared with parameters extracted by means of the iterative method.

  2. Observation model and parameter partials for the JPL geodetic GPS modeling software GPSOMC

    NASA Technical Reports Server (NTRS)

    Sovers, O. J.; Border, J. S.

    1988-01-01

    The physical models employed in GPSOMC and the modeling module of the GIPSY software system developed at JPL for analysis of geodetic Global Positioning Satellite (GPS) measurements are described. Details of the various contributions to range and phase observables are given, as well as the partial derivatives of the observed quantities with respect to model parameters. A glossary of parameters is provided to enable persons doing data analysis to identify quantities in the current report with their counterparts in the computer programs. There are no basic model revisions, with the exceptions of an improved ocean loading model and some new options for handling clock parametrization. Such misprints as were discovered were corrected. Further revisions include modeling improvements and assurances that the model description is in accord with the current software.

  3. Computerized Adaptive Testing: A Comparison of the Nominal Response Model and the Three Parameter Logistic Model.

    ERIC Educational Resources Information Center

    DeAyala, R. J.; Koch, William R.

    A nominal response model-based computerized adaptive testing procedure (nominal CAT) was implemented using simulated data. Ability estimates from the nominal CAT were compared to those from a CAT based upon the three-parameter logistic model (3PL CAT). Furthermore, estimates from both CAT procedures were compared with the known true abilities used…

  4. Rock thermal conductivity as key parameter for geothermal numerical models

    NASA Astrophysics Data System (ADS)

    Di Sipio, Eloisa; Chiesa, Sergio; Destro, Elisa; Galgaro, Antonio; Giaretta, Aurelio; Gola, Gianluca; Manzella, Adele

    2013-04-01

    The geothermal energy applications are undergoing a rapid development. However, there are still several challenges in the successful exploitation of geothermal energy resources. In particular, a special effort is required to characterize the thermal properties of the ground along with the implementation of efficient thermal energy transfer technologies. This paper focuses on understanding the quantitative contribution that geosciences can receive from the characterization of rock thermal conductivity. The thermal conductivity of materials is one of the main input parameters in geothermal modeling since it directly controls the steady state temperature field. An evaluation of this thermal property is required in several fields, such as Thermo-Hydro-Mechanical multiphysics analysis of frozen soils, designing ground source heat pumps plant, modeling the deep geothermal reservoirs structure, assessing the geothermal potential of subsoil. Aim of this study is to provide original rock thermal conductivity values useful for the evaluation of both low and high enthalpy resources at regional or local scale. To overcome the existing lack of thermal conductivity data of sedimentary, igneous and metamorphic rocks, a series of laboratory measurements has been performed on several samples, collected in outcrop, representative of the main lithologies of the regions included in the VIGOR Project (southern Italy). Thermal properties tests were carried out both in dry and wet conditions, using a C-Therm TCi device, operating following the Modified Transient Plane Source method.Measurements were made at standard laboratory conditions on samples both water saturated and dehydrated with a fan-forced drying oven at 70 ° C for 24 hr, for preserving the mineral assemblage and preventing the change of effective porosity. Subsequently, the samples have been stored in an air-conditioned room while bulk density, solid volume and porosity were detected. The measured thermal conductivity

  5. Model-Based Material Parameter Estimation for Terahertz Reflection Spectroscopy

    NASA Astrophysics Data System (ADS)

    Kniffin, Gabriel Paul

    Many materials such as drugs and explosives have characteristic spectral signatures in the terahertz (THz) band. These unique signatures imply great promise for spectral detection and classification using THz radiation. While such spectral features are most easily observed in transmission, real-life imaging systems will need to identify materials of interest from reflection measurements, often in non-ideal geometries. One important, yet commonly overlooked source of signal corruption is the etalon effect -- interference phenomena caused by multiple reflections from dielectric layers of packaging and clothing likely to be concealing materials of interest in real-life scenarios. This thesis focuses on the development and implementation of a model-based material parameter estimation technique, primarily for use in reflection spectroscopy, that takes the influence of the etalon effect into account. The technique is adapted from techniques developed for transmission spectroscopy of thin samples and is demonstrated using measured data taken at the Northwest Electromagnetic Research Laboratory (NEAR-Lab) at Portland State University. Further tests are conducted, demonstrating the technique's robustness against measurement noise and common sources of error.

  6. Observation model and parameter partials for the JPL geodetic (GPS) modeling software 'GPSOMC'

    NASA Technical Reports Server (NTRS)

    Sovers, O. J.

    1990-01-01

    The physical models employed in GPSOMC, the modeling module of the GIPSY software system developed at JPL for analysis of geodetic Global Positioning Satellite (GPS) measurements are described. Details of the various contributions to range and phase observables are given, as well as the partial derivatives of the observed quantities with respect to model parameters. A glossary of parameters is provided to enable persons doing data analysis to identify quantities with their counterparts in the computer programs. The present version is the second revision of the original document which it supersedes. The modeling is expanded to provide the option of using Cartesian station coordinates; parameters for the time rates of change of universal time and polar motion are also introduced.

  7. Developing new theoretical models of the formation of atomic collision cascades and subcascades in irradiated solids

    SciTech Connect

    Metelkin, E. V.; Ryazanov, A. I. Semenov, E. V.

    2008-09-15

    A new theoretical model is developed for the investigation of atomic collision cascades and subcascades in irradiated solids consisting of atoms of a single type. The model is based on an analytical description of the elastic collisions between moving atoms knocked out of the crystal lattice sites and the immobile atoms of the lattice. The description is based on the linear kinetic Boltzmann equation describing the retardation of primary recoil atoms (PRAs) in irradiated solids. The laws of conservation for the total number and the kinetic energy of moving atoms, which follow from the kinetic Boltzmann equation, are analyzed using the proposed model. An analytical solution is obtained for the stationary kinetic Boltzmann equation, which describes the retardation of PRAs for a given source responsible for their production. A kinetic equation for the moving atoms and the corresponding laws of conservation are also analyzed with allowance for the binding energy of atoms at the crystal lattice sites. A criterion for determining the threshold energy of subcascade formation in irradiated solids is formulated. Based on this criterion, the threshold energy of subcascade formation is calculated using the Thomas-Fermi potential. Formulas are presented for determining the mean size and number of subcascades formed in a solid as functions of the PRA energy.

  8. Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models

    NASA Astrophysics Data System (ADS)

    Cui, Qizhi; Smith, Vedene H.

    2001-08-01

    Following our previous paper on methane [Cui and Smith, J. Chem. Phys. 113, 10240 (2000)], we study the solvation structures and thermodynamics of ethane and propane in water at the infinite dilution limit by using the hypernetted chain closure reference interaction site model (HNC-RISM) theory with all-atom representations for solute molecules. At four thermodynamic states: temperature T=283.15, 298.15, 313.15, 328.15 K and the corresponding bulk water density ρ=0.9997, 0.9970, 0.9922, 0.9875 g cm-3, all the atomic solute-solvent radial distribution functions are obtained, and the corresponding running coordination numbers and the hydration free energies, energies, enthalpies, and entropies are calculated with the radial distribution functions as input. The hydration structures of ethane and propane are presented and analyzed at the atomic level in terms of the atomic solute-solvent radial distribution functions. With the optimized nonbonded potential parameters based on the CHARMM96 all-atom model for alkanes [Yin and Mackerell, J. Comput. Chem. 19, 334 (1998)], the ethane and propane hydration thermodynamic properties predicted by the HNC-RISM theory are improved in the specified temperature range (10-55 °C).

  9. The atomic approach to the Anderson model for the finite U case: application to a quantum dot.

    PubMed

    Lobo, T; Figueira, M S; Foglio, M E

    2010-07-01

    In the present work we apply the atomic approach to the single-impurity Anderson model (SIAM). A general formulation of this approach, that can be applied both to the impurity and to the lattice Anderson Hamiltonian, was developed in a previous work (Foglio et al 2009 arxiv: 0903.0139v2 [cond-mat.str-el]). The method starts from the cumulant expansion of the periodic Anderson model, employing the hybridization as a perturbation. The atomic Anderson limit is analytically solved and its sixteen eigenenergies and eigenstates are obtained. This atomic Anderson solution, which we call the AAS, has all the fundamental excitations that generate the Kondo effect, and in the atomic approach is employed as a 'seed' to generate the approximate solutions for finite U. The width of the conduction band is reduced to zero in the AAS, and we choose its position such that the Friedel sum rule is satisfied, close to the chemical potential mu. We perform a complete study of the density of states of the SIAM over the whole relevant range of parameters: the empty dot, intermediate valence, Kondo and magnetic regimes. In the Kondo regime we obtain a density of states that characterizes well the structure of the Kondo peak. To show the usefulness of the method we have calculated the conductance of a quantum dot, side-coupled to a conduction band. PMID:20571194

  10. Jellium model potentials for the C60 molecule and the photoionization of endohedral atoms, A@C60

    NASA Astrophysics Data System (ADS)

    Baltenkov, A. S.; Manson, S. T.; Msezane, A. Z.

    2015-09-01

    Approximating the C60 shell as a collection of carbon atoms, the potential experienced by a confined atom has been calculated within the framework of the self-consistent spherical jellium model. It has been found that the potential well in this model has a cusp-shaped Lorentz-like profile. The parameters of the model Lorentz-bubble potential (depth and thickness) have been selected so that in the potential well there would be an electronic level corresponding to the experimental electron affinity of the C60 molecule. The spatial distribution of the positive charge of the C-atomic nuclei and the negative charge of the electron clouds forming the electrostatic potential of C60, as a whole, has been analyzed using the Poisson equation. It is demonstrated that the often used radial square-well potential to approximate the C60 corresponds to a non-physical charge density for the C60 molecule. This analysis demonstrates that the phenomenological potentials simulating the C60 shell potential should belong to a family of potentials with a non-flat bottom and non-parallel potential walls similar to the Lorentz-bubble potential. The photoionization cross-sections of a hydrogen atom localized at the center of the C60 shell have been calculated as well. It is found that confinement oscillations in the cross-sections are exhibited within the framework of the cusp-shaped potential model and these oscillations are essentially the same as those in the case of the potential wells with well-defined borders (parallel walls), thereby demonstrating that the inherent characteristic distances of the potential, e.g., radii of the potential walls, or the distances between potential walls, are not necessary to produce confinement resonances; this should be a general result for atoms or molecules confined in near-spherical fullerenes.

  11. Rovibrationally Inelastic Atom-Molecule Collision Cross Sections from a Hard Sphere Model

    NASA Astrophysics Data System (ADS)

    Lashner, Jacob; Stewart, Brian

    2016-05-01

    Hard-shell models have long been used to elucidate the principal features of molecular energy transfer and exchange reaction in the A + BC system. Nevertheless, no three-dimensional hard-shell calculation of inelastic collision cross sections has been reported. This work aims to fill that void. A particular motivation comes from our experimental results, which show the importance of equatorial impacts in the vibrational excitation process. Working with the simple hard-sphere model, we incorporated secondary impacts, defined as those in which A strikes C after striking B. Such collisions are important in systems such as Li2 - X, in which vibrational energy transfer occurs principally through side impacts. We discuss the complexity this adds to the model and present fully three-dimensional cross sections for rovibrational excitation of an initially stationary molecule in the homonuclear A + B2 system, examining the cross section as a function of the masses and radii of the atoms. We show how the features in the cross section evolve as these parameters are varied and calculate the contribution of secondary (near-equatorial) impacts to the dynamics. We compare with recent measurements in our laboratory and with the results of quasiclassical trajectories.

  12. Roughness parameter optimization using Land Parameter Retrieval Model and Soil Moisture Deficit: Implementation using SMOS brightness temperatures

    NASA Astrophysics Data System (ADS)

    Srivastava, Prashant K.; O'Neill, Peggy; Han, Dawei; Rico-Ramirez, Miguel A.; Petropoulos, George P.; Islam, Tanvir; Gupta, Manika

    2015-04-01

    Roughness parameterization is necessary for nearly all soil moisture retrieval algorithms such as single or dual channel algorithms, L-band Microwave Emission of Biosphere (LMEB), Land Parameter Retrieval Model (LPRM), etc. At present, roughness parameters can be obtained either by field experiments, although obtaining field measurements all over the globe is nearly impossible, or by using a land cover-based look up table, which is not always accurate everywhere for individual fields. From a catalogue of models available in the technical literature domain, the LPRM model was used here because of its robust nature and applicability to a wide range of frequencies. LPRM needs several parameters for soil moisture retrieval -- in particular, roughness parameters (h and Q) are important for calculating reflectivity. In this study, the h and Q parameters are optimized using the soil moisture deficit (SMD) estimated from the probability distributed model (PDM) and Soil Moisture and Ocean Salinity (SMOS) brightness temperatures following the Levenberg-Marquardt (LM) algorithm over the Brue catchment, Southwest of England, U.K.. The catchment is predominantly a pasture land with moderate topography. The PDM-based SMD is used as it is calibrated and validated using locally available ground-based information, suitable for large scale areas such as catchments. The optimal h and Q parameters are determined by maximizing the correlation between SMD and LPRM retrieved soil moisture. After optimization the values of h and Q have been found to be 0.32 and 0.15, respectively. For testing the usefulness of the estimated roughness parameters, a separate set of SMOS datasets are taken into account for soil moisture retrieval using the LPRM model and optimized roughness parameters. The overall analysis indicates a satisfactory result when compared against the SMD information. This work provides quantitative values of roughness parameters suitable for large scale applications. The

  13. Modeling Atoms and Molecules: A New Lesson for Upper Elementary and Middle School Students.

    ERIC Educational Resources Information Center

    Schwaner, Terry D.; And Others

    1994-01-01

    Describes a study involving 86 fifth-grade science students to enhance their understandings of basic biological chemistry. Contains a lesson that allows students to build models of atoms and molecules. (ZWH)

  14. Observation model and parameter partials for the JPL VLBI parameter estimation software MODEST/1991

    NASA Technical Reports Server (NTRS)

    Sovers, O. J.

    1991-01-01

    A revision is presented of MASTERFIT-1987, which it supersedes. Changes during 1988 to 1991 included introduction of the octupole component of solid Earth tides, the NUVEL tectonic motion model, partial derivatives for the precession constant and source position rates, the option to correct for source structure, a refined model for antenna offsets, modeling the unique antenna at Richmond, FL, improved nutation series due to Zhu, Groten, and Reigber, and reintroduction of the old (Woolard) nutation series for simulation purposes. Text describing the relativistic transformations and gravitational contributions to the delay model was also revised in order to reflect the computer code more faithfully.

  15. Parameters of an electric-discharge generator of iodine atoms for a chemical oxygen-iodine laser

    SciTech Connect

    Azyazov, V N; Vorob'ev, M V; Voronov, A I; Kupryaev, Nikolai V; Mikheev, P A; Ufimtsev, N I

    2009-01-31

    Laser-induced fluorescence is used for measuring the concentration of iodine molecules at the output of an electric-discharge generator of atomic iodine. Methyl iodide CH{sub 3}I is used as the donor of atomic iodine. The fraction of iodine extracted from CH{sub 3}I in the generator is {approx}50%. The optimal operation regimes are found in which 80%-90% of iodine contained in the output flow of the generator was in the atomic state. This fraction decreased during the iodine transport due to recombination and was 20%-30% at the place where iodine was injected into the oxygen flow. The fraction of the discharge power spent for dissociation was {approx}3%. (elements of laser setups)

  16. Atomic bomb survivors and the sigmoidal response model

    SciTech Connect

    Kondo, S.

    1994-12-31

    Epidemiological data on health effects of low-level radiation based on 40-yr followup studies of 75000 atomic bomb survivors and 35000 control people show that there were no measurable risks from low-level radiation in regard to noncancer diseases, genetic, teratogenic, and carcinogenic effects. However, seemingly sigmoidal responses of bomb radiation-induced cancers, which must have been caused by tumorigenic mutations contradict experimental results that mutations linearly increase with increase in radiation dose. An explanation is proposed for this superficial contradiction.

  17. Multi-Variable Model-Based Parameter Estimation Model for Antenna Radiation Pattern Prediction

    NASA Technical Reports Server (NTRS)

    Deshpande, Manohar D.; Cravey, Robin L.

    2002-01-01

    A new procedure is presented to develop multi-variable model-based parameter estimation (MBPE) model to predict far field intensity of antenna. By performing MBPE model development procedure on a single variable at a time, the present method requires solution of smaller size matrices. The utility of the present method is demonstrated by determining far field intensity due to a dipole antenna over a frequency range of 100-1000 MHz and elevation angle range of 0-90 degrees.

  18. A Note on the Item Information Function of the Four-Parameter Logistic Model

    ERIC Educational Resources Information Center

    Magis, David

    2013-01-01

    This article focuses on four-parameter logistic (4PL) model as an extension of the usual three-parameter logistic (3PL) model with an upper asymptote possibly different from 1. For a given item with fixed item parameters, Lord derived the value of the latent ability level that maximizes the item information function under the 3PL model. The…

  19. Invited review article: The statistical modeling of atomic clocks and the design of time scales.

    PubMed

    Levine, Judah; Ibarra-Manzano, O

    2012-02-01

    I will show how the statistical models that are used to describe the performance of atomic clocks are derived from their internal design. These statistical models form the basis for time scales, which are used to define international time scales such as International Atomic Time and Coordinated Universal Time. These international time scales are realized by ensembles of clocks at national laboratories such as the National Institute of Standards and Technology, and I will describe how ensembles of atomic clocks are characterized and managed. PMID:22380071

  20. Invited Review Article: The statistical modeling of atomic clocks and the design of time scales

    SciTech Connect

    Levine, Judah

    2012-02-15

    I will show how the statistical models that are used to describe the performance of atomic clocks are derived from their internal design. These statistical models form the basis for time scales, which are used to define international time scales such as International Atomic Time and Coordinated Universal Time. These international time scales are realized by ensembles of clocks at national laboratories such as the National Institute of Standards and Technology, and I will describe how ensembles of atomic clocks are characterized and managed.

  1. Anisotropy Modeling of Terahertz Metamaterials: Polarization Dependent Resonance Manipulation by Meta-Atom Cluster

    NASA Astrophysics Data System (ADS)

    Jung, Hyunseung; in, Chihun; Choi, Hyunyong; Lee, Hojin

    2014-06-01

    Recently metamaterials have inspired worldwide researches due to their exotic properties in transmitting, reflecting, absorbing or refracting specific electromagnetic waves. Most metamaterials are known to have anisotropic properties, but existing anisotropy models are applicable only to a single meta-atom and its properties. Here we propose an anisotropy model for asymmetrical meta-atom clusters and their polarization dependency. The proposed anisotropic meta-atom clusters show a unique resonance property in which their frequencies can be altered for parallel polarization, but fixed to a single resonance frequency for perpendicular polarization. The proposed anisotropic metamaterials are expected to pave the way for novel optical systems.

  2. Anisotropy Modeling of Terahertz Metamaterials: Polarization Dependent Resonance Manipulation by Meta-Atom Cluster

    PubMed Central

    Jung, Hyunseung; In, Chihun; Choi, Hyunyong; Lee, Hojin

    2014-01-01

    Recently metamaterials have inspired worldwide researches due to their exotic properties in transmitting, reflecting, absorbing or refracting specific electromagnetic waves. Most metamaterials are known to have anisotropic properties, but existing anisotropy models are applicable only to a single meta-atom and its properties. Here we propose an anisotropy model for asymmetrical meta-atom clusters and their polarization dependency. The proposed anisotropic meta-atom clusters show a unique resonance property in which their frequencies can be altered for parallel polarization, but fixed to a single resonance frequency for perpendicular polarization. The proposed anisotropic metamaterials are expected to pave the way for novel optical systems. PMID:24910144

  3. Assessing parameter importance of the Common Land Model based on qualitative and quantitative sensitivity analysis

    NASA Astrophysics Data System (ADS)

    Li, J.; Duan, Q. Y.; Gong, W.; Ye, A.; Dai, Y.; Miao, C.; Di, Z.; Tong, C.; Sun, Y.

    2013-08-01

    Proper specification of model parameters is critical to the performance of land surface models (LSMs). Due to high dimensionality and parameter interaction, estimating parameters of an LSM is a challenging task. Sensitivity analysis (SA) is a tool that can screen out the most influential parameters on model outputs. In this study, we conducted parameter screening for six output fluxes for the Common Land Model: sensible heat, latent heat, upward longwave radiation, net radiation, soil temperature and soil moisture. A total of 40 adjustable parameters were considered. Five qualitative SA methods, including local, sum-of-trees, multivariate adaptive regression splines, delta test and Morris methods, were compared. The proper sampling design and sufficient sample size necessary to effectively screen out the sensitive parameters were examined. We found that there are 2-8 sensitive parameters, depending on the output type, and about 400 samples are adequate to reliably identify the most sensitive parameters. We also employed a revised Sobol' sensitivity method to quantify the importance of all parameters. The total effects of the parameters were used to assess the contribution of each parameter to the total variances of the model outputs. The results confirmed that global SA methods can generally identify the most sensitive parameters effectively, while local SA methods result in type I errors (i.e., sensitive parameters labeled as insensitive) or type II errors (i.e., insensitive parameters labeled as sensitive). Finally, we evaluated and confirmed the screening results for their consistency with the physical interpretation of the model parameters.

  4. Assessing parameter importance of the Common Land Model based on qualitative and quantitative sensitivity analysis

    NASA Astrophysics Data System (ADS)

    Li, J. D.; Duan, Q. Y.; Gong, W.; Ye, A. Z.; Dai, Y. J.; Miao, C. Y.; Di, Z. H.; Tong, C.; Sun, Y. W.

    2013-02-01

    Proper specification of model parameters is critical to the performance of land surface models (LSMs). Due to high dimensionality and parameter interaction, estimating parameters of a LSM is a challenging task. Sensitivity analysis (SA) is a tool that can screen out the most influential parameters on model outputs. In this study, we conducted parameter screening for six output fluxes for the Common Land Model: sensible heat, latent heat, upward longwave radiation, net radiation, soil temperature and soil moisture. A total of 40 adjustable parameters were considered. Five qualitative SA methods, including local, sum-of-trees, multivariate adaptive regression splines, delta test and Morris methods, were compared. The proper sampling design and sufficient sample size necessary to effectively screen out the sensitive parameters were examined. We found that there are 2-8 sensitive parameters, depending on the output type, and about 400 samples are adequate to reliably identify the most sensitive parameters. We also employed a revised Sobol' sensitivity method to quantify the importance of all parameters. The total effects of the parameters were used to assess the contribution of each parameter to the total variances of the model outputs. The results confirmed that global SA methods can generally identify the most sensitive parameters effectively, while local SA methods result in type I errors (i.e. sensitive parameters labeled as insensitive) or type II errors (i.e. insensitive parameters labeled as sensitive). Finally, we evaluated and confirmed the screening results for their consistence with the physical interpretation of the model parameters.

  5. Fundamental M-dwarf parameters from high-resolution spectra using PHOENIX ACES models. I. Parameter accuracy and benchmark stars

    NASA Astrophysics Data System (ADS)

    Passegger, V. M.; Wende-von Berg, S.; Reiners, A.

    2016-03-01

    M-dwarf stars are the most numerous stars in the Universe; they span a wide range in mass and are in the focus of ongoing and planned exoplanet surveys. To investigate and understand their physical nature, detailed spectral information and accurate stellar models are needed. We use a new synthetic atmosphere model generation and compare model spectra to observations. To test the model accuracy, we compared the models to four benchmark stars with atmospheric parameters for which independent information from interferometric radius measurements is available. We used χ2-based methods to determine parameters from high-resolution spectroscopic observations. Our synthetic spectra are based on the new PHOENIX grid that uses the ACES description for the equation of state. This is a model generation expected to be especially suitable for the low-temperature atmospheres. We identified suitable spectral tracers of atmospheric parameters and determined the uncertainties in Teff, log g, and [Fe/H] resulting from degeneracies between parameters and from shortcomings of the model atmospheres. The inherent uncertainties we find are σTeff = 35 K, σlog g = 0.14, and σ[Fe/H] = 0.11. The new model spectra achieve a reliable match to our observed data; our results for Teff and log g are consistent with literature values to within 1σ. However, metallicities reported from earlier photometric and spectroscopic calibrations in some cases disagree with our results by more than 3σ. A possible explanation are systematic errors in earlier metallicity determinations that were based on insufficient descriptions of the cool atmospheres. At this point, however, we cannot definitely identify the reason for this discrepancy, but our analysis indicates that there is a large uncertainty in the accuracy of M-dwarf parameter estimates. Based on observations carried out with UVES at ESO VLT.

  6. Mathematical models use varying parameter strategies to represent paralyzed muscle force properties: a sensitivity analysis

    PubMed Central

    Frey Law, Laura A; Shields, Richard K

    2005-01-01

    Background Mathematical muscle models may be useful for the determination of appropriate musculoskeletal stresses that will safely maintain the integrity of muscle and bone following spinal cord injury. Several models have been proposed to represent paralyzed muscle, but there have not been any systematic comparisons of modelling approaches to better understand the relationships between model parameters and muscle contractile properties. This sensitivity analysis of simulated muscle forces using three currently available mathematical models provides insight into the differences in modelling strategies as well as any direct parameter associations with simulated muscle force properties. Methods Three mathematical muscle models were compared: a traditional linear model with 3 parameters and two contemporary nonlinear models each with 6 parameters. Simulated muscle forces were calculated for two stimulation patterns (constant frequency and initial doublet trains) at three frequencies (5, 10, and 20 Hz). A sensitivity analysis of each model was performed by altering a single parameter through a range of 8 values, while the remaining parameters were kept at baseline values. Specific simulated force characteristics were determined for each stimulation pattern and each parameter increment. Significant parameter influences for each simulated force property were determined using ANOVA and Tukey's follow-up tests (α ≤ 0.05), and compared to previously reported parameter definitions. Results Each of the 3 linear model's parameters most clearly influence either simulated force magnitude or speed properties, consistent with previous parameter definitions. The nonlinear models' parameters displayed greater redundancy between force magnitude and speed properties. Further, previous parameter definitions for one of the nonlinear models were consistently supported, while the other was only partially supported by this analysis. Conclusion These three mathematical models use

  7. Neural Models: An Option to Estimate Seismic Parameters of Accelerograms

    NASA Astrophysics Data System (ADS)

    Alcántara, L.; García, S.; Ovando-Shelley, E.; Macías, M. A.

    2014-12-01

    Seismic instrumentation for recording strong earthquakes, in Mexico, goes back to the 60´s due the activities carried out by the Institute of Engineering at Universidad Nacional Autónoma de México. However, it was after the big earthquake of September 19, 1985 (M=8.1) when the project of seismic instrumentation assumes a great importance. Currently, strong ground motion networks have been installed for monitoring seismic activity mainly along the Mexican subduction zone and in Mexico City. Nevertheless, there are other major regions and cities that can be affected by strong earthquakes and have not yet begun their seismic instrumentation program or this is still in development.Because of described situation some relevant earthquakes (e.g. Huajuapan de León Oct 24, 1980 M=7.1, Tehuacán Jun 15, 1999 M=7 and Puerto Escondido Sep 30, 1999 M= 7.5) have not been registered properly in some cities, like Puebla and Oaxaca, and that were damaged during those earthquakes. Fortunately, the good maintenance work carried out in the seismic network has permitted the recording of an important number of small events in those cities. So in this research we present a methodology based on the use of neural networks to estimate significant duration and in some cases the response spectra for those seismic events. The neural model developed predicts significant duration in terms of magnitude, epicenter distance, focal depth and soil characterization. Additionally, for response spectra we used a vector of spectral accelerations. For training the model we selected a set of accelerogram records obtained from the small events recorded in the strong motion instruments installed in the cities of Puebla and Oaxaca. The final results show that neural networks as a soft computing tool that use a multi-layer feed-forward architecture provide good estimations of the target parameters and they also have a good predictive capacity to estimate strong ground motion duration and response spectra.

  8. Stochastic modelling of daily rainfall in Nigeria: intra-annual variation of model parameters

    NASA Astrophysics Data System (ADS)

    Jimoh, O. D.; Webster, P.

    1999-09-01

    A Markov model of order 1 may be used to describe the occurrence of wet and dry days in Nigeria. Such models feature two parameter sets; P01 to characterise the probability of a wet day following a dry day and P11 to characterise the probability of a wet day following a wet day. The model parameter sets, when estimated from historical records, are characterised by a distinctive seasonal behaviour. However, the comparison of this seasonal behaviour between rainfall stations is hampered by the noise reflecting the high variability of parameters on successive days. The first part of this article is concerned with methods for smoothing these inherently noisy parameter sets. Smoothing has been approached using Fourier series, averaging techniques, or a combination thereof. It has been found that different methods generally perform well with respect to estimation of the average number of wet events and the frequency duration curves of wet and dry events. Parameterisation of the P01 parameter set is more successful than the P11 in view of the relatively small number of wet events lasting two or more days. The second part of the article is concerned with describing the regional variation in smoothed parameter sets. There is a systematic variation in the P01 parameter set as one moves northwards. In contrast, there is limited regional variation in the P11 set. Although this regional variation in P01 appears to be related to the gradual movement of the Inter Tropical Convergence Zone, the contrasting behaviour of the two parameter sets is difficult to explain on physical grounds.

  9. An investigation of the material and model parameters for a constitutive model for MSMAs

    NASA Astrophysics Data System (ADS)

    Dikes, Jason; Feigenbaum, Heidi; Ciocanel, Constantin

    2015-04-01

    A two dimensional constitutive model capable of predicting the magneto-mechanical response of a magnetic shape memory alloy (MSMA) has been developed and calibrated using a zero field-variable stress test1. This calibration approach is easy to perform and facilitates a faster evaluation of the three calibration constants required by the model (vs. five calibration constants required by previous models2,3). The calibration constants generated with this approach facilitate good model predictions of constant field-variable stress tests, for a wide range of loading conditions1. However, the same calibration constants yield less accurate model predictions for constant stress-variable field tests. Deployment of a separate calibration method for this type of loading, using a varying field-zero stress calibration test, also didn't lead to improved model predictions of this loading case. As a result, a sensitivity analysis was performed on most model and material parameters to identify which of them may influence model predictions the most, in both types of loading conditions. The sensitivity analysis revealed that changing most of these parameters did not improve model predictions for all loading types. Only the anisotropy coefficient was found to improve significantly field controlled model predictions and slightly worsen model predictions for stress controlled cases. This suggests that either the value of the anisotropy coefficient (which is provided by the manufacturer) is not accurate, or that the model is missing features associated with the magnetic energy of the material.

  10. Inferring model structural deficits by analyzing temporal dynamics of model performance and parameter sensitivity

    NASA Astrophysics Data System (ADS)

    Reusser, D. E.; Zehe, E.

    2011-07-01

    In this paper we investigate the use of hydrological models as learning tools to help improve our understanding of the hydrological functioning of a catchment. With the model as a hypothetical conceptualization of how dominant hydrological processes contribute to catchment-scale response, we investigate three questions: (1) During which periods does the model (not) reproduce observed quantities and dynamics? (2) What is the nature of the error during times of bad model performance? (3) Which model components are responsible for this error? To investigate these questions, we combine a method for detecting repeating patterns of typical differences between model and observations (time series of grouped errors, TIGER) with a method for identifying the active model components during each simulation time step based on parameter sensitivity (temporal dynamics of parameter sensitivities, TEDPAS). The approach generates a time series of occurrence of dominant error types and time series of parameter sensitivities. A synoptic discussion of these time series highlights deficiencies in the assumptions about the functioning of the catchment. The approach is demonstrated for the Weisseritz headwater catchment in the eastern Ore Mountains. Our results indicate that the WaSiM-ETH complex grid-based model is not a sufficient working hypothesis for the functioning of the Weisseritz catchment and point toward future steps that can help improve our understanding of the catchment.

  11. Physical parameters of galaxies with star formation through mid-infrared SED models

    NASA Astrophysics Data System (ADS)

    Ramos P., A. F.; Martínez-Galarza, J. R.; Higuera-G., M. A.; Quintero, S.

    2014-10-01

    We present a mid-infrared study of a sample of 19 Starburst galaxies in the local (z<0.2) universe. We derive physical parameters such as Metallicity, Interstellar Medium Pressure, Compactness Parameter C (related to the dust heating flux), PDR Fraction f_{PDR} and Extinction A_{V} by fitting the Spitzer-IRS spectra of these systems using state-of-the-art radiative transfer models and Bayesian techniques. Our results are fundamental in the understanding of massive star formation in the local counterparts of intermediate and high redshift Ultra Luminous Infrared Galaxies (ULIRGs). We reconstruct the star forming histories of these systems by obtaining posterior probability distribution functions (PDFs) for the star formation rates in different epochs an estimate the contribution to the bolometric luminosity from very recent (< 1 Myr) star formation events, and the contribution of Polycyclic Aromatic Hydrocarbons, which is significant in some cases. By comparing the derived PDFs with particular spectral signatures, such as the nebular emission of atomic species like [NeII] and [NeIII], and the H_{2} temperatures we also relate the global pattern of star formation in Starburst galaxies with the internal physics of the ISM.

  12. A simple model of molecular imaging with noncontact atomic force microscopy

    NASA Astrophysics Data System (ADS)

    Moll, Nikolaj; Gross, Leo; Mohn, Fabian; Curioni, Alessandro; Meyer, Gerhard

    2012-08-01

    Using functionalized tips, the atomic resolution of a single organic molecule can be achieved by noncontact atomic force microscopy (nc-AFM) operating in the regime of short-ranged repulsive Pauli forces. To theoretically describe the atomic contrast in such AFM images, we propose a simple model in which the Pauli repulsion is assumed to follow a power law as a function of the probed charge density. As the exponent in this power law is found to be largely independent of the sample molecule, our model provides a general method for simulating atomically resolved AFM images of organic molecules. For a single perylene-tetracarboxylic-dianhydride (PTCDA) molecule imaged with a CO-terminated tip, we find excellent agreement with the experimental data. Our model eliminates the need to take into account the full tip and sample system and therefore reduces computational cost by three orders of magnitude.

  13. Nonlinear Jaynes–Cummings model for two interacting two-level atoms

    NASA Astrophysics Data System (ADS)

    de los Santos-Sánchez, O.; González-Gutiérrez, C.; Récamier, J.

    2016-08-01

    In this work we examine a nonlinear version of the Jaynes–Cummings model for two identical two-level atoms allowing for Ising-like and dipole–dipole interplays between them. The model is said to be nonlinear in the sense that it can incorporate both a general intensity-dependent interaction between the atomic system and the cavity field and/or the presence of a nonlinear medium inside the cavity. As an example, we consider a particular type of atom-field coupling based upon the so-called Buck–Sukumar model and a lossless Kerr-like cavity. We describe the possible effects of such features on the evolution of some quantities of current interest, such as atomic excitation, purity, concurrence, the entropy of the field and the evolution of the latter in phase space.

  14. Dependence of red edge on eddy viscosity model parameters

    NASA Technical Reports Server (NTRS)

    Deupree, R. G.; Cole, P. W.

    1980-01-01

    The dependence of the red edge location on the two fundamental free parameters in the eddy viscosity treatment was extensively studied. It is found that the convective flux is rather insensitive to any reasonable or allowed value of the two free parameters of the treatment. This must be due in part to the fact that the convective flux is determined more by the properties of the hydrogen ionization region than by differences in convective structure. The changes in the effective temperature of the red edge of the RR Lyrae gap resulting from these parameter variations is quite small (approximately 150 K). This is true both because the parameter variation causes only small changes and because large changes in the convective flux are required to produce any significant change in red edge location. The possible changes found are substantially less than the approximately 600 K required to change the predicted helium abundance mass fraction from 0.3 to 0.2.

  15. Three-dimensional time-dependent computer modeling of the electrothermal atomizers for analytical spectrometry

    NASA Astrophysics Data System (ADS)

    Tsivilskiy, I. V.; Nagulin, K. Yu.; Gilmutdinov, A. Kh.

    2016-02-01

    A full three-dimensional nonstationary numerical model of graphite electrothermal atomizers of various types is developed. The model is based on solution of a heat equation within solid walls of the atomizer with a radiative heat transfer and numerical solution of a full set of Navier-Stokes equations with an energy equation for a gas. Governing equations for the behavior of a discrete phase, i.e., atomic particles suspended in a gas (including gas-phase processes of evaporation and condensation), are derived from the formal equations molecular kinetics by numerical solution of the Hertz-Langmuir equation. The following atomizers test the model: a Varian standard heated electrothermal vaporizer (ETV), a Perkin Elmer standard THGA transversely heated graphite tube with integrated platform (THGA), and the original double-stage tube-helix atomizer (DSTHA). The experimental verification of computer calculations is carried out by a method of shadow spectral visualization of the spatial distributions of atomic and molecular vapors in an analytical space of an atomizer.

  16. Kinetic modeling of primary and secondary oxygen atom fluxes at 1 AU

    NASA Astrophysics Data System (ADS)

    Balyukin, Igor; Katushkina, Olga; Alexashov, Dmitry; Izmodenov, Vladislav

    2016-07-01

    The first quantitative measurements of the interstellar heavy (oxygen and neon) neutral atoms obtained on the IBEX spacecraft were presented in Park et al. (ApJS, 2015). Qualitative analysis of these data shows that the secondary component of the interstellar oxygen atoms was also measured along with the primary interstellar atoms. This component is formed near the heliopause due to process of charge exchange of interstellar oxygen ions with hydrogen atoms and its existence in the heliosphere was previously predicted theoretically (Izmodenov et al, 1997, 1999, 2001). Quantitative analysis of fluxes of interstellar heavy neutral atoms is only possible with the help of a model which takes into account both filtration of the primary and origin of the secondary interstellar oxygen in the region of interaction of the solar wind with the local interstellar medium as well as a detailed simulation of the motion of interstellar atoms inside the heliosphere. This simulation must take into account the temporal and heliolatitudinal dependences of ionization, the process of charge exchange with the protons of the solar wind and the effect of the solar gravitational attraction. This paper presents the results of modeling interstellar oxygen and neon atoms in the heliospheric shock layer and inside the heliosphere based on a new three-dimensional kinetic-MHD model of the solar wind interaction with the local interstellar medium (Izmodenov and Alexashov, ApJS, 2015) and the comparison of this results with the data obtained on the IBEX spacecraft.

  17. Ecosystem Modeling of College Drinking: Parameter Estimation and Comparing Models to Data*

    PubMed Central

    Ackleh, Azmy S.; Fitzpatrick, Ben G.; Scribner, Richard; Simonsen, Neal; Thibodeaux, Jeremy J.

    2009-01-01

    Recently we developed a model composed of five impulsive differential equations that describes the changes in drinking patterns (that persist at epidemic level) amongst college students. Many of the model parameters cannot be measured directly from data; thus, an inverse problem approach, which chooses the set of parameters that results in the “best” model to data fit, is crucial for using this model as a predictive tool. The purpose of this paper is to present the procedure and results of an unconventional approach to parameter estimation that we developed after more common approaches were unsuccessful for our specific problem. The results show that our model provides a good fit to survey data for 32 campuses. Using these parameter estimates, we examined the effect of two hypothetical intervention policies: 1) reducing environmental wetness, and 2) penalizing students who are caught drinking. The results suggest that reducing campus wetness may be a very effective way of reducing heavy episodic (binge) drinking on a college campus, while a policy that penalizes students who drink is not nearly as effective. PMID:20161275

  18. YUP.SCX: Coaxing Atomic Models into Medium Resolution Electron Density Maps

    PubMed Central

    Tan, Robert K.-Z.; Devkota, Batsal; Harvey, Stephen C.

    2008-01-01

    The structures of large macromolecular complexes in different functional states can be determined by cryo-electron microscopy, which yields electron density maps of low to intermediate resolutions. The maps can be combined with high-resolution atomic structures of components of the complex, to produce a model for the complex that is more accurate than the formal resolution of the map. To this end, methods have been developed to dock atomic models into density maps rigidly or flexibly, and to refine a docked model so as to optimize the fit of the atomic model into the map. We have developed a new refinement method called YUP.SCX. The electron density map is converted into a component of the potential energy function to which terms for stereochemical restraints and volume exclusion are added. The potential energy function is then minimized (using simulated annealing) to yield a stereochemically-restrained atomic structure that fits into the electron density map optimally. We used this procedure to construct an atomic model of the 70S ribosome in the pre-accommodation state. Although some atoms are displaced by as much as 33 Å, they divide themselves into nearly rigid fragments along natural boundaries with smooth transitions between the fragments. PMID:18572416

  19. Models of atoms in plasmas based on common formalism for bound and free electrons

    NASA Astrophysics Data System (ADS)

    Blenski, T.; Piron, R.; Caizergues, C.; Cichocki, B.

    2013-12-01

    Atom-in-plasma models: Thomas-Fermi (TF) and INFERNO, AJCI and VAAQP, that use the same formalism for all electrons are briefly described and analyzed from the point of view of their thermodynamic consistence. While the TF and VAAQP models may be derived from variational principle and respect the virial theorem, it appears that two earlier quantum extensions of the quasi-classical TF model, INFERNO and AJCI, are not fully variational. The problems of the two latter approaches are analyzed from the point of view of the VAAQP model. However all quantum models seem to give unrealistic description of atoms in plasma at low temperature and high plasma densities. These difficulties are connected with the Wigner-Seitz cavity approach to non-central ions that is present in all considered models. Comparison of some equation-of-state data from TF, INFERNO and VAAQP models are shown on a chosen example. We report also on the status of our research on the frequency-dependent linear-response theory of atoms in plasma. A new Ehrenfest-type sum rule, originally proposed in the quantum VAAQP model, was proven in the case of the response of the TF atom with the Bloch hydrodynamics (TFB) and checked by numerical example. The TFB case allows one to have a direct insight into the rather involved mathematics of the self-consistent linear response calculations in situations when both the central atom and its plasma vicinity are perturbed by an electric field.

  20. Dynamics of Information Entropies of Atom-Field Entangled States Generated via the Jaynes–Cummings Model

    NASA Astrophysics Data System (ADS)

    Pakniat, R.; Tavassoly, M. K.; Zandi, M. H.

    2016-03-01

    In this paper we have studied the dynamical evolution of Shannon information entropies in position and momentum spaces for two classes of (nonstationary) atom-field entangled states, which are obtained via the Jaynes–Cummings model and its generalization. We have focused on the interaction between two- and Ξ-type three-level atoms with the single-mode quantized field. The three-dimensional plots of entropy densities in position and momentum spaces are presented versus corresponding coordinates and time, numerically. It is observed that for particular values of the parameters of the systems, the entropy squeezing in position space occurs. Finally, we have shown that the well-known BBM (Beckner, Bialynicki-Birola and Mycielsky) inequality, which is a stronger statement of the Heisenberg uncertainty relation, is properly satisfied.