Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.
2016-01-01
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained 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 new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd 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 to 20 water molecules, the AMOEBA14 model yields results similar to the 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
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.
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.
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
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.
HYDROGEN ATOM THERMAL PARAMETERS.
JENSEN, L H; SUNDARALINGAM, M
1964-09-11
Isotropic hydrogen atom thermal parameters for N,N'- hexamethylenebispropionamide have been determined. They show a definite trend and vary from approximately the same as the mean thermal parameters for atoms other than hydrogen near the center of the molecule to appreciably greater for atoms near the end. The indicated trend for this compound, along with other results, provides the basis for a possible explanation of the anomolous values that have been obtained for hydrogen atom thermal parameters.
Nuclear magnetic resonance parameters of atomic xenon dissolved in Gay-Berne model liquid crystal.
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
Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei
2015-12-28
Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.
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.
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…
Anisimov, Victor M; Cavasotto, Claudio N
2011-06-23
To build the foundation for accurate quantum mechanical (QM) simulation of biomacromolecules in an aqueous environment, we undertook the optimization of the COnductor-like Screening MOdel (COSMO) atomic radii and atomic surface tension coefficients for different semiempirical Hamiltonians adhering to the same computational conditions recently followed in the simulation of biomolecular systems. This optimization was achieved by reproducing experimental hydration free energies of a set consisting of 507 neutral and 99 ionic molecules. The calculated hydration free energies were significantly improved by introducing a multiple atomic-type scheme that reflects different chemical environments. The nonpolar contribution was treated according to the scaled particle Claverie-Pierotti formalism. Separate radii and surface tension coefficient sets have been developed for AM1, PM3, PM5, and RM1 semiempirical Hamiltonians, with an average unsigned error for neutral molecules of 0.64, 0.66, 0.73, and 0.71 kcal/mol, respectively. Free energy calculation of each molecule took on average 0.5 s on a single processor. The new sets of parameters will enhance the quality of semiempirical QM calculations using COSMO in biomolecular systems. Overall, these results further extend the utility of QM methods to chemical and biological systems in the condensed phase.
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.
Atom Interferometer Modeling Tool
2011-08-08
a specific value at each timestep . LiveAtom will reflect the specified current sources in the visualization through a plot that is brighter at 6...Carlo (DSMC) modeling feature, users can simulate the behavior of cold, thermal atoms in a dynamic magnetic potential. This could be used, for example
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.
Quantitative surface parameter maps using Intermodulation Atomic Force Microscopy
NASA Astrophysics Data System (ADS)
Forchheimer, Daniel; Platz, Daniel; Tholén, Erik; Hutter, Carsten; Haviland, David
2011-03-01
It is well known that the phase image in amplitude modulation atomic force microscopy (AM-AFM) is sensitive to material properties of the surface. However that information is not enough to fully quantify the tip-surface interaction. We have developed Intermodulation AFM, based on a spectral analysis of the cantilever's nonlinear dynamics, which increases the amount of information obtained without increasing scan time. We show how it is possible to extract quantitative material properties of the surface from this additional information. The method works under the assumption of a tip-surface force model, such as the DMT model, fitting the model parameters to the measured spectral data. The parameters are obtained at each pixel of the AFM image and form surface property maps which can be displayed together with topography. We demonstrate this on different surfaces such as polymer blends, extracting stiffness and adhesive properties. D. Platz, E. A. Tholen, D. Pesen, and D. B. Haviland, Appl. Phys. Lett., 92, 153106 (2008)
Recent advances in atomic modeling
Goldstein, W.H.
1988-10-12
Precision spectroscopy of solar plasmas has historically been the goad for advances in calculating the atomic physics and dynamics of highly ionized atoms. Recent efforts to understand the laboratory plasmas associated with magnetic and inertial confinement fusion, and with X-ray laser research, have played a similar role. Developments spurred by laboratory plasma research are applicable to the modeling of high-resolution spectra from both solar and cosmic X-ray sources, such as the photoionized plasmas associated with accretion disks. Three of these developments in large scale atomic modeling are reviewed: a new method for calculating large arrays of collisional excitation rates, a sum rule based method for extending collisional-radiative models and modeling the effects of autoionizing resonances, and a detailed level accounting calculation of resonant excitation rates in FeXVII. 21 refs., 5 figs., 2 tabs.
Four-Parameter Scheme for Ground Level of Helium Atom
NASA Astrophysics Data System (ADS)
Hu, Xian-Quan; Xu, Jie; Ma, Yong; Zheng, Rui-Lun
2006-05-01
In this paper, the ground state wave function of four parameters is developed and the expression of the ground state level is derived for the helium atom when the radial Schrödinger equation of the helium atom is solved. The ground energy is respectively computed by the optimized algorithms of Matlab 7.0 and the Monte Carlo methods. Furthermore, the ground state wave function is obtained. Compared with the experiment value and the value with the variation calculus in reference, the results of this paper show that in the four-parameter scheme, not only the calculations become more simplified and precise, but also the radial wave function of the helium atom meets the space symmetry automatically in ground state.
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)
"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)
Semi-empirical determination of radiative parameters for atomic nickel
NASA Astrophysics Data System (ADS)
Ruczkowski, J.; Elantkowska, M.; Dembczyński, J.
2017-01-01
The aim of this article is to determine the values of the radiative parameters for atomic nickel by means of a semi-empirical method. The calculated values of oscillator strengths and lifetimes are, in the majority of cases, in good agreement with experimental data. Our calculation procedures allowed us to obtain the values of transition integrals and predict the values of oscillator strengths for transitions over a wide spectral range and radiative lifetimes for excited levels. Furthermore, the predicted values will be useful when the experimental values are not known.
Can atom-surface potential measurements test atomic structure models?
Lonij, Vincent P A; Klauss, Catherine E; Holmgren, William F; Cronin, Alexander D
2011-06-30
van der Waals (vdW) atom-surface potentials can be excellent benchmarks for atomic structure calculations. This is especially true if measurements are made with two different types of atoms interacting with the same surface sample. Here we show theoretically how ratios of vdW potential strengths (e.g., C₃(K)/C₃(Na)) depend sensitively on the properties of each atom, yet these ratios are relatively insensitive to properties of the surface. We discuss how C₃ ratios depend on atomic core electrons by using a two-oscillator model to represent the contribution from atomic valence electrons and core electrons separately. We explain why certain pairs of atoms are preferable to study for future experimental tests of atomic structure calculations. A well chosen pair of atoms (e.g., K and Na) will have a C₃ ratio that is insensitive to the permittivity of the surface, whereas a poorly chosen pair (e.g., K and He) will have a ratio of C₃ values that depends more strongly on the permittivity of the surface.
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.
Photovoltaic module parameters acquisition model
NASA Astrophysics Data System (ADS)
Cibira, Gabriel; Koščová, Marcela
2014-09-01
This paper presents basic procedures for photovoltaic (PV) module parameters acquisition using MATLAB and Simulink modelling. In first step, MATLAB and Simulink theoretical model are set to calculate I-V and P-V characteristics for PV module based on equivalent electrical circuit. Then, limited I-V data string is obtained from examined PV module using standard measurement equipment at standard irradiation and temperature conditions and stated into MATLAB data matrix as a reference model. Next, the theoretical model is optimized to keep-up with the reference model and to learn its basic parameters relations, over sparse data matrix. Finally, PV module parameters are deliverable for acquisition at different realistic irradiation, temperature conditions as well as series resistance. Besides of output power characteristics and efficiency calculation for PV module or system, proposed model validates computing statistical deviation compared to reference model.
Algebraic direct methods for few-atoms structure models.
Hauptman, Herbert A; Guo, D Y; Xu, Hongliang; Blessing, Robert H
2002-07-01
As a basis for direct-methods phasing at very low resolution for macromolecular crystal structures, normalized structure-factor algebra is presented for few-atoms structure models with N = 1, 2, 3, em leader equal atoms or polyatomic globs per unit cell. Main results include: [see text]. Triplet discriminant Delta(hk) and triplet weight W(hk) parameters, a approximately 4.0 and b approximately 3.0, respectively, were determined empirically in numerical error analyses. Tests with phases calculated for few-atoms 'super-glob' models of the protein apo-D-glyceraldehyde-3-phosphate dehydrogenase (approximately 10000 non-H atoms) showed that low-resolution phases from the new few-atoms tangent formula were much better than conventional tangent formula phases for N = 2 and 3; phases from the two formulae were essentially the same for N > or = 4.
Nagaoka's atomic model and hyperfine interactions.
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.
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.
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.
Identification of driver model parameters.
Reński, A
2001-01-01
The paper presents a driver model, which can be used in a computer simulation of a curved ride of a car. The identification of the driver parameters consisted in a comparison of the results of computer calculations obtained for the driver-vehicle-environment model with different driver data sets with test results of the double lane-change manoeuvre (Standard No. ISO/TR 3888:1975, International Organization for Standardization [ISO], 1975) and the wind gust manoeuvre. The optimisation method allows to choose for each real driver a set of driver model parameters for which the differences between test and calculation results are smallest. The presented driver model can be used in investigating the driver-vehicle control system, which allows to adapt the car construction to the psychophysical characteristics of a driver.
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.
Atempts to link Quanta & Atoms before the Bohr Atom model
NASA Astrophysics Data System (ADS)
Venkatesan, A.; Lieber, M.
2005-03-01
Attempts to quantize atomic phenomena before Bohr are hardly ever mentioned in elementary textbooks.This presentation will elucidate the contributions of A.Haas around 1910. Haas tried to quantize the Thomson atom model as an optical resonator made of positive and negative charges. The inherent ambiguity of charge distribution in the model made him choose a positive spherical distribution around which the electrons were distributed.He obtained expressions for the Rydberg constant and what is known today as the Bohr radius by balancing centrifugal energy with Coulomb energy and quantizing it with Planck's relation E=hν. We point out that Haas would have arrived at better estimates of these constants had he used the virial theorem apart from the fact that the fundamental constants were not well known. The crux of Haas's physical picture was to derive Planck's constant h from charge quantum e , mass of electron m and atomic radius. Haas faced severe criticism for applying thermodynamic concepts like Planck distribution to microscopic phenomena. We will try to give a flavor for how quantum phenomena were viewed at that time. It is of interest to note that the driving force behind Haas's work was to present a paper that would secure him a position as a Privatdozent in History of Physics. We end with comments by Bohr and Sommerfeld on Haas's work and with some brief biographical remarks.
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.
Woo Kim, Hyun; Rhee, Young Min
2012-07-30
Recently, many polarizable force fields have been devised to describe induction effects between molecules. In popular polarizable models based on induced dipole moments, atomic polarizabilities are the essential parameters and should be derived carefully. Here, we present a parameterization scheme for atomic polarizabilities using a minimization target function containing both molecular and atomic information. The main idea is to adopt reference data only from quantum chemical calculations, to perform atomic polarizability parameterizations even when relevant experimental data are scarce as in the case of electronically excited molecules. Specifically, our scheme assigns the atomic polarizabilities of any given molecule in such a way that its molecular polarizability tensor is well reproduced. We show that our scheme successfully works for various molecules in mimicking dipole responses not only in ground states but also in valence excited states. The electrostatic potential around a molecule with an externally perturbing nearby charge also exhibits a near-quantitative agreement with the reference data from quantum chemical calculations. The limitation of the model with isotropic atoms is also discussed to examine the scope of its applicability.
Modeling of atomic systems for atomic clocks and quantum information
NASA Astrophysics Data System (ADS)
Arora, Bindiya
This dissertation reports the modeling of atomic systems for atomic clocks and quantum information. This work is motivated by the prospects of optical frequency standards with trapped ions and the quantum computation proposals with neutral atoms in optical lattices. Extensive calculations of the electric-dipole matrix elements in monovalent atoms are conducted using the relativistic all-order method. This approach is a linearized version of the coupled-cluster method, which sums infinite sets of many-body perturbation theory terms. All allowed transitions between the lowest ns, np1/2, np 3/2 states and a large number of excited states of alkali-metal atoms are evaluated using the all-order method. For Ca+ ion, additional allowed transitions between nd5/2, np 3/2, nf5/2, nf 7/2 states and a large number of excited states are evaluated. We combine D1 lines measurements by Miller et al. [18] with our all-order calculations to determine the values of the electric-dipole matrix elements for the 4pj - 3d j' transitions in K and for the 5pj - 4dj' transitions in Rb to high precision. The resulting electric-dipole matrix elements are used for the high-precision calculation of frequency-dependent polarizabilities of ground state of alkali atoms. Our values of static polarizabilities are found to be in excellent agreement with available experiments. Calculations were done for the wavelength in the range 300--1600 nm, with particular attention to wavelengths of common infrared lasers. We parameterize our results so that they can be extended accurately to arbitrary wavelengths above 800 nm. Our data can be used to predict the oscillation frequencies of optically-trapped atoms, and particularly the ratios of frequencies of different species held in the same trap. We identify wavelengths at which two different alkali atoms have the same oscillation frequency. We present results of all-order calculations of static and frequency-dependent polarizabilities of excited np1/2 and np3
Simple empirical order parameter for a first-order quantum phase transition in atomic nuclei.
Bonatsos, Dennis; McCutchan, E A; Casten, R F; Casperson, R J
2008-04-11
A simple, empirical, easy-to-measure effective order parameter of a first-order phase transition in atomic nuclei is presented, namely, the ratio of the energies of the first excited 6+ and 0+ states, distinguishing between first- and second-order transitions, and taking on a special value in the critical region, as data in Nd-Dy show. In the large NB limit of the interacting boson approximation model, a repeating degeneracy between alternate yrast and successive 0+ states is found in the critical region around the line of a first-order phase transition, pointing to a possible underlying symmetry.
Modeling Atom Probe Tomography: A review.
Vurpillot, F; Oberdorfer, C
2015-12-01
Improving both the precision and the accuracy of Atom Probe Tomography reconstruction requires a correct understanding of the imaging process. In this aim, numerical modeling approaches have been developed for 15 years. The injected ingredients of these modeling tools are related to the basic physic of the field evaporation mechanism. The interplay between the sample nature and structure of the analyzed sample and the reconstructed image artefacts have pushed to gradually improve and make the model more and more sophisticated. This paper reviews the evolution of the modeling approach in Atom Probe Tomography and presents some future potential directions in order to improve the method.
Atomization data for spray combustion modeling
NASA Technical Reports Server (NTRS)
Ferrenberg, A. J.; Varma, M. S.
1985-01-01
Computer models that simulate the energy release processes in spray combustion are highly dependent upon the quality of atomization data utilized. This paper presents results of analyses performed with a state-of-the-art rocket combustion code, demonstrating the important effects of initial droplet sizes and size distributions on combustion losses. Also, the questionable aspects and inapplicability of the generally available atomization data are discussed. One important and misunderstood aspect of the atomization process is the difference between spatial (concentration) and flux (temporal) droplet size distributions. These are addressed, and a computer model developed to assess this difference is described and results presented. Finally, experimental results are shown that demonstrate the often neglected effects of the local gas velocity field on the atomization process.
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.
Hirshfeld atom refinement for modelling strong hydrogen bonds.
Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon
2014-09-01
High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.
Students' Mental Models of Atomic Spectra
ERIC Educational Resources Information Center
Körhasan, Nilüfer Didis; Wang, Lu
2016-01-01
Mental modeling, which is a theory about knowledge organization, has been recently studied by science educators to examine students' understanding of scientific concepts. This qualitative study investigates undergraduate students' mental models of atomic spectra. Nine second-year physics students, who have already taken the basic chemistry and…
Phenomenological model of spin crossover in molecular crystals as derived from atom-atom potentials.
Sinitskiy, Anton V; Tchougréeff, Andrei L; Dronskowski, Richard
2011-08-07
The method of atom-atom potentials, previously applied to the analysis of pure molecular crystals formed by either low-spin (LS) or high-spin (HS) forms (spin isomers) of Fe(II) coordination compounds (Sinitskiy et al., Phys. Chem. Chem. Phys., 2009, 11, 10983), is used to estimate the lattice enthalpies of mixed crystals containing different fractions of the spin isomers. The crystals under study were formed by LS and HS isomers of Fe(phen)(2)(NCS)(2) (phen = 1,10-phenanthroline), Fe(btz)(2)(NCS)(2) (btz = 5,5',6,6'-tetrahydro-4H,4'H-2,2'-bi-1,3-thiazine), and Fe(bpz)(2)(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2'-bipyridine). For the first time the phenomenological parameters Γ pertinent to the Slichter-Drickamer model (SDM) of several materials were independently derived from the microscopic model of the crystals with use of atom-atom potentials of intermolecular interaction. The accuracy of the SDM was checked against the numerical data on the enthalpies of mixed crystals. Fair semiquantitative agreement with the experimental dependence of the HS fraction on temperature was achieved with use of these values. Prediction of trends in Γ values as a function of chemical composition and geometry of the crystals is possible with the proposed approach, which opens a way to rational design of spin crossover materials with desired properties.
Murzyn, Krzysztof; Bratek, Maciej; Pasenkiewicz-Gierula, Marta
2013-12-27
OPLS All-Atom (OPLS/AA) is a generic all-atom force field which was fine-tuned to accurately reproduce condensed phase properties of organic liquids. Its application in modeling of lipid membranes is, however, limited mainly due to the inability to correctly describe phase behavior and organization of the hydrophobic core of the model lipid bilayers. Here we report new OPLS/AA parameters for n-pentadecane, methyl acetate, and dimethyl phosphate anion. For the new force field parameters, we show very good agreement between calculated and numerous reference data, including liquid density, enthalpy of vaporization, free energy of hydration, and selected transport properties. The new OPLS/AA parameters have been used in successful submicrosecond MD simulations of bilayers made of bacterial glycolipids whose results will be published elsewhere shortly.
Application of the model of delocalized atoms to metallic glasses
NASA Astrophysics Data System (ADS)
Sanditov, D. S.; Darmaev, M. V.; Sanditov, B. D.
2017-01-01
The parameters of the model of delocalized atoms applied to metallic glasses have been calculated using the data on empirical constants of the Vogel-Fulcher-Tammann equation (for the temperature dependence of viscosity). It has been shown that these materials obey the same glass-formation criterion as amorphous organic polymers and inorganic glasses. This fact qualitatively confirms the universality of the main regularities of the liquid-glass transition process for all amorphous materials regardless of their origin. The energy of the delocalization of an atom in metallic glasses, Δɛ e ≈ 20-25 kJ/mol, coincides with the results obtained for oxide inorganic glasses. It is substantially lower than the activation energies for a viscous flow and for ion diffusion. The delocalization of an atom (its displacement from the equilibrium position) for amorphous metallic alloys is a low-energy small-scale process similar to that for other glass-like systems.
CHARMM36 united atom chain model for lipids and surfactants.
Lee, Sarah; Tran, Alan; Allsopp, Matthew; Lim, Joseph B; Hénin, Jérôme; Klauda, Jeffery B
2014-01-16
Molecular simulations of lipids and surfactants require accurate parameters to reproduce and predict experimental properties. Previously, a united atom (UA) chain model was developed for the CHARMM27/27r lipids (Hénin, J., et al. J. Phys. Chem. B. 2008, 112, 7008-7015) but suffers from the flaw that bilayer simulations using the model require an imposed surface area ensemble, which limits its use to pure bilayer systems. A UA-chain model has been developed based on the CHARMM36 (C36) all-atom lipid parameters, termed C36-UA, and agreed well with bulk, lipid membrane, and micelle formation of a surfactant. Molecular dynamics (MD) simulations of alkanes (heptane and pentadecane) were used to test the validity of C36-UA on density, heat of vaporization, and liquid self-diffusion constants. Then, simulations using C36-UA resulted in accurate properties (surface area per lipid, X-ray and neutron form factors, and chain order parameters) of various saturated- and unsaturated-chain bilayers. When mixed with the all-atom cholesterol model and tested with a series of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC)/cholesterol mixtures, the C36-UA model performed well. Simulations of self-assembly of a surfactant (dodecylphosphocholine, DPC) using C36-UA suggest an aggregation number of 53 ± 11 DPC molecules at 0.45 M of DPC, which agrees well with experimental estimates. Therefore, the C36-UA force field offers a useful alternative to the all-atom C36 lipid force field by requiring less computational cost while still maintaining the same level of accuracy, which may prove useful for large systems with proteins.
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.
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.
Vanommeslaeghe, K.; Raman, E. Prabhu; MacKerell, A. D.
2012-01-01
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
Quantum model of the Thomson helium atom
NASA Astrophysics Data System (ADS)
Kazaryan, E. M.; Shakhnazaryan, V. A.; Sarkisyan, H. A.; Gusev, A. A.
2014-03-01
A quantum model of the Thomson helium atom is considered within the framework of stationary perturbation theory. It is shown that from a formal point of view this problem is similar to that of two-electron states in a parabolic quantum dot. The ground state energy of the quantum Thomson helium atom is estimated on the basis of Heisenberg's uncertainty principle. The ground state energies obtained in the first order of perturbation theory and qualitative estimate provide, respectively, upper and lower estimates of eigenvalues derived by numerically solving the problem for a quantum model. The conditions under which the Kohn theorem holds in this system, when the values of resonance absorption frequencies are independent of the Coulomb interaction between electrons, are discussed.
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.
A Green's function quantum average atom model
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.
Parameter Identifiability of Fundamental Pharmacodynamic Models
Janzén, David L. I.; Bergenholm, Linnéa; Jirstrand, Mats; Parkinson, Joanna; Yates, James; Evans, Neil D.; Chappell, Michael J.
2016-01-01
Issues of parameter identifiability of routinely used pharmacodynamics models are considered in this paper. The structural identifiability of 16 commonly applied pharmacodynamic model structures was analyzed analytically, using the input-output approach. Both fixed-effects versions (non-population, no between-subject variability) and mixed-effects versions (population, including between-subject variability) of each model structure were analyzed. All models were found to be structurally globally identifiable under conditions of fixing either one of two particular parameters. Furthermore, an example was constructed to illustrate the importance of sufficient data quality and show that structural identifiability is a prerequisite, but not a guarantee, for successful parameter estimation and practical parameter identifiability. This analysis was performed by generating artificial data of varying quality to a structurally identifiable model with known true parameter values, followed by re-estimation of the parameter values. In addition, to show the benefit of including structural identifiability as part of model development, a case study was performed applying an unidentifiable model to real experimental data. This case study shows how performing such an analysis prior to parameter estimation can improve the parameter estimation process and model performance. Finally, an unidentifiable model was fitted to simulated data using multiple initial parameter values, resulting in highly different estimated uncertainties. This example shows that although the standard errors of the parameter estimates often indicate a structural identifiability issue, reasonably “good” standard errors may sometimes mask unidentifiability issues. PMID:27994553
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.
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…
Parameter Estimation of Partial Differential Equation Models.
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.
ERIC Educational Resources Information Center
Cipolla, Laura; Ferrari, Lia A.
2016-01-01
A hands-on approach to introduce the chemical elements and the atomic structure to elementary/middle school students is described. The proposed classroom activity presents Bohr models of atoms using common and inexpensive materials, such as nested plastic balls, colored modeling clay, and small-sized pasta (or small plastic beads).
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.
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…
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.
Whitford, Paul C.; Noel, Jeffrey K.; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y.; Onuchic, José N.
2012-01-01
Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Gō) 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 Cα 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 Cα model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model 5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Since 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
Screening parameters for the relativistic hydrogenic model
NASA Astrophysics Data System (ADS)
Lanzini, Fernando; Di Rocco, Héctor O.
2015-12-01
We present a Relativistic Screened Hydrogenic Model (RSHM) where the screening parameters depend on the variables (n , l , j) and the parameters (Z , N) . These screening parameters were derived theoretically in a neat form with no use of experimental values nor numerical values from self-consistent codes. The results of the model compare favorably with those obtained by using more sophisticated approaches. For the interested reader, a copy of our code can be requested from the corresponding author.
Two-atom model in enhanced ion backscattering near 180/sup 0/ scattering angles
Oen, O.S.
1981-06-01
The recent discovery by Pronko, Appleton, Holland, and Wilson of an unusual enhancement of the yield of ions backscattered through angles close to 180/sup 0/ from the near surface regions of solids is investigated using a two-atom scattering model. The model predicts an enhancement effect in amorphous solids whose physical origin arises from the tolerance of path for those ions whose inward and outward trajectories lie in the vicinity of the critical impact parameter. Predictions are given of the dependence of the yield enhancement on the following parameters: ion energy, backscattering depth, exit angle, scattering potential, atomic numbers of projectile and target, and atomic density of target.
Quantum Rabi model for N-state atoms.
Albert, Victor V
2012-05-04
A tractable N-state Rabi Hamiltonian is introduced by extending the parity symmetry of the two-state model. The single-mode case provides a few-parameter description of a novel class of periodic systems, predicting that the ground state of certain four-state atom-cavity systems will undergo parity change at strong-coupling. A group-theoretical treatment provides physical insight into dynamics and a modified rotating wave approximation obtains accurate analytical energies. The dissipative case can be applied to study excitation energy transfer in molecular rings or chains.
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.
On Interpreting the Model Parameters for the Three Parameter Logistic Model
ERIC Educational Resources Information Center
Maris, Gunter; Bechger, Timo
2009-01-01
This paper addresses two problems relating to the interpretability of the model parameters in the three parameter logistic model. First, it is shown that if the values of the discrimination parameters are all the same, the remaining parameters are nonidentifiable in a nontrivial way that involves not only ability and item difficulty, but also the…
Quantum Rabi model in the Brillouin zone with ultracold atoms
NASA Astrophysics Data System (ADS)
Felicetti, Simone; Rico, Enrique; Sabin, Carlos; Ockenfels, Till; Koch, Johannes; Leder, Martin; Grossert, Christopher; Weitz, Martin; Solano, Enrique
2017-01-01
The quantum Rabi model describes the interaction between a two-level quantum system and a single bosonic mode. We propose a method to perform a quantum simulation of the quantum Rabi model, introducing an implementation of the two-level system provided by the occupation of Bloch bands in the first Brillouin zone by ultracold atoms in tailored optical lattices. The effective qubit interacts with a quantum harmonic oscillator implemented in an optical dipole trap. Our realistic proposal allows one to experimentally investigate the quantum Rabi model for extreme parameter regimes, which are not achievable with natural light-matter interactions. When the simulated wave function exceeds the validity region of the simulation, we identify a generalized version of the quantum Rabi model in a periodic phase space.
Variable deceleration parameter and dark energy models
NASA Astrophysics Data System (ADS)
Bishi, Binaya K.
2016-03-01
This paper deals with the Bianchi type-III dark energy model and equation of state parameter in a first class of f(R,T) gravity. Here, R and T represents the Ricci scalar and trace of the energy momentum tensor, respectively. The exact solutions of the modified field equations are obtained by using (i) linear relation between expansion scalar and shear scalar, (ii) linear relation between state parameter and skewness parameter and (iii) variable deceleration parameter. To obtain the physically plausible cosmological models, the variable deceleration parameter with the suitable substitution leads to the scale factor of the form a(t) = [sinh(αt)] 1 n, where α and n > 0 are arbitrary constants. It is observed that our models are accelerating for 0 < n < 1 and for n > 1, transition phase from deceleration to acceleration. Further, we have discussed physical properties of the models.
Atomic Models for Motional Stark Effects Diagnostics
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.
Parameter Space of Atomic Layer Deposition of Ultrathin Oxides on Graphene
2016-01-01
Atomic layer deposition (ALD) of ultrathin aluminum oxide (AlOx) films was systematically studied on supported chemical vapor deposition (CVD) graphene. We show that by extending the precursor residence time, using either a multiple-pulse sequence or a soaking period, ultrathin continuous AlOx films can be achieved directly on graphene using standard H2O and trimethylaluminum (TMA) precursors even at a high deposition temperature of 200 °C, without the use of surfactants or other additional graphene surface modifications. To obtain conformal nucleation, a precursor residence time of >2s is needed, which is not prohibitively long but sufficient to account for the slow adsorption kinetics of the graphene surface. In contrast, a shorter residence time results in heterogeneous nucleation that is preferential to defect/selective sites on the graphene. These findings demonstrate that careful control of the ALD parameter space is imperative in governing the nucleation behavior of AlOx on CVD graphene. We consider our results to have model system character for rational two-dimensional (2D)/non-2D material process integration, relevant also to the interfacing and device integration of the many other emerging 2D materials. PMID:27723305
Atomic force microscopy of model lipid membranes.
Morandat, Sandrine; Azouzi, Slim; Beauvais, Estelle; Mastouri, Amira; El Kirat, Karim
2013-02-01
Supported lipid bilayers (SLBs) are biomimetic model systems that are now widely used to address the biophysical and biochemical properties of biological membranes. Two main methods are usually employed to form SLBs: the transfer of two successive monolayers by Langmuir-Blodgett or Langmuir-Schaefer techniques, and the fusion of preformed lipid vesicles. The transfer of lipid films on flat solid substrates offers the possibility to apply a wide range of surface analytical techniques that are very sensitive. Among them, atomic force microscopy (AFM) has opened new opportunities for determining the nanoscale organization of SLBs under physiological conditions. In this review, we first focus on the different protocols generally employed to prepare SLBs. Then, we describe AFM studies on the nanoscale lateral organization and mechanical properties of SLBs. Lastly, we survey recent developments in the AFM monitoring of bilayer alteration, remodeling, or digestion, by incubation with exogenous agents such as drugs, proteins, peptides, and nanoparticles.
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.
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…
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.
Exploiting intrinsic fluctuations to identify model parameters.
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.
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
Acoustic omni meta-atom for decoupled access to all octants of a wave parameter space.
Koo, Sukmo; Cho, Choonlae; Jeong, Jun-Ho; Park, Namkyoo
2016-09-30
The common behaviour of a wave is determined by wave parameters of its medium, which are generally associated with the characteristic oscillations of its corresponding elementary particles. In the context of metamaterials, the decoupled excitation of these fundamental oscillations would provide an ideal platform for top-down and reconfigurable access to the entire constitutive parameter space; however, this has remained as a conceivable problem that must be accomplished, after being pointed out by Pendry. Here by focusing on acoustic metamaterials, we achieve the decoupling of density ρ, modulus B(-1) and bianisotropy ξ, by separating the paths of particle momentum to conform to the characteristic oscillations of each macroscopic wave parameter. Independent access to all octants of wave parameter space (ρ, B(-1), ξ)=(+/-,+/-,+/-) is thus realized using a single platform that we call an omni meta-atom; as a building block that achieves top-down access to the target properties of metamaterials.
Acoustic omni meta-atom for decoupled access to all octants of a wave parameter space
Koo, Sukmo; Cho, Choonlae; Jeong, Jun-ho; Park, Namkyoo
2016-01-01
The common behaviour of a wave is determined by wave parameters of its medium, which are generally associated with the characteristic oscillations of its corresponding elementary particles. In the context of metamaterials, the decoupled excitation of these fundamental oscillations would provide an ideal platform for top–down and reconfigurable access to the entire constitutive parameter space; however, this has remained as a conceivable problem that must be accomplished, after being pointed out by Pendry. Here by focusing on acoustic metamaterials, we achieve the decoupling of density ρ, modulus B−1 and bianisotropy ξ, by separating the paths of particle momentum to conform to the characteristic oscillations of each macroscopic wave parameter. Independent access to all octants of wave parameter space (ρ, B−1, ξ)=(+/−,+/−,+/−) is thus realized using a single platform that we call an omni meta-atom; as a building block that achieves top–down access to the target properties of metamaterials. PMID:27687689
Roy, Kunal; Ghosh, Gopinath
2008-11-01
In this communication, we have developed quantitative predictive models using human lethal concentration values of 26 organic compounds including some pharmaceuticals with extended topochemical atom (ETA) indices applying different chemometric tools and compared the extended topochemical atom models with the models developed from non-extended topochemical atom ones. Extended topochemical atom descriptors were also tried in combination with non-extended topochemical atom descriptors to develop better predictive models. The use of extended topochemical atom descriptors along with non-extended topochemical atom ones improved equation statistics and cross-validation quality. The best model with sound statistical quality was developed from partial least squares regression using extended topochemical atom descriptors in combination non-extended topochemical atom ones. Finally, to check true predictability of the ETA parameters, the data set was divided into training (n = 19) and test (n = 7) sets. Partial least squares and genetic partial least squares models were developed from the training set using extended topochemical atom indices and the models were validated using the test set. The extended topochemical atom models developed from different statistical tools suggest that the toxicity increases with bulk, chloro functionality, presence of electronegative atoms within a chain or ring and unsaturation, and decreases with hydroxy functionality and branching. The results suggest that the extended topochemical atom descriptors are sufficiently rich in chemical information to encode the structural features for QSAR/QSPR/QSTR modeling.
Modeling pattern in collections of parameters
Link, W.A.
1999-01-01
Wildlife management is increasingly guided by analyses of large and complex datasets. The description of such datasets often requires a large number of parameters, among which certain patterns might be discernible. For example, one may consider a long-term study producing estimates of annual survival rates; of interest is the question whether these rates have declined through time. Several statistical methods exist for examining pattern in collections of parameters. Here, I argue for the superiority of 'random effects models' in which parameters are regarded as random variables, with distributions governed by 'hyperparameters' describing the patterns of interest. Unfortunately, implementation of random effects models is sometimes difficult. Ultrastructural models, in which the postulated pattern is built into the parameter structure of the original data analysis, are approximations to random effects models. However, this approximation is not completely satisfactory: failure to account for natural variation among parameters can lead to overstatement of the evidence for pattern among parameters. I describe quasi-likelihood methods that can be used to improve the approximation of random effects models by ultrastructural models.
NASA Astrophysics Data System (ADS)
Lin, C. D.; Tunnell, L. N.
1980-07-01
Electron capture to the K shell of projectiles from the K and other subshells of multielectron target atoms is studied in the intermediate energy region using the single-active-electron approximation and the two-state, two-center atomic eigenfunction expansion method. It is concluded that the theoretical capture cross section is not sensitive to the atomic models used at high collision energies where the projectile velocity v is near or greater than the orbital velocity ve of the active electron. For v
Effect of energetic oxygen atoms on neutral density models.
NASA Technical Reports Server (NTRS)
Rohrbaugh, R. P.; Nisbet, J. S.
1973-01-01
The dissociative recombination of O2(+) and NO(+) in the F region results in the production of atomic oxygen and atomic nitrogen with substantially greater kinetic energy than the ambient atoms. In the exosphere these energetic atoms have long free paths. They can ascend to altitudes of several thousand kilometers and can travel horizontally to distances of the order of the earth's radius. The distribution of energetic oxygen atoms is derived by means of models of the ion and neutral densities for quiet and disturbed solar conditions. A distribution technique is used to study the motion of the atoms in the collision-dominated region. Ballistic trajectories are calculated in the spherical gravitational field of the earth. The present calculations show that the number densities of energetic oxygen atoms predominate over the ambient atomic oxygen densities above 1000 km under quiet solar conditions and above 1600 km under disturbed solar conditions.
Delineating parameter unidentifiabilities in complex models
NASA Astrophysics Data System (ADS)
Raman, Dhruva V.; Anderson, James; Papachristodoulou, Antonis
2017-03-01
Scientists use mathematical modeling as a tool for understanding and predicting the properties of complex physical systems. In highly parametrized models there often exist relationships between parameters over which model predictions are identical, or nearly identical. These are known as structural or practical unidentifiabilities, respectively. They are hard to diagnose and make reliable parameter estimation from data impossible. They furthermore imply the existence of an underlying model simplification. We describe a scalable method for detecting unidentifiabilities, as well as the functional relations defining them, for generic models. This allows for model simplification, and appreciation of which parameters (or functions thereof) cannot be estimated from data. Our algorithm can identify features such as redundant mechanisms and fast time-scale subsystems, as well as the regimes in parameter space over which such approximations are valid. We base our algorithm on a quantification of regional parametric sensitivity that we call `multiscale sloppiness'. Traditionally, the link between parametric sensitivity and the conditioning of the parameter estimation problem is made locally, through the Fisher information matrix. This is valid in the regime of infinitesimal measurement uncertainty. We demonstrate the duality between multiscale sloppiness and the geometry of confidence regions surrounding parameter estimates made where measurement uncertainty is non-negligible. Further theoretical relationships are provided linking multiscale sloppiness to the likelihood-ratio test. From this, we show that a local sensitivity analysis (as typically done) is insufficient for determining the reliability of parameter estimation, even with simple (non)linear systems. Our algorithm can provide a tractable alternative. We finally apply our methods to a large-scale, benchmark systems biology model of necrosis factor (NF)-κ B , uncovering unidentifiabilities.
Systematic parameter inference in stochastic mesoscopic modeling
NASA Astrophysics Data System (ADS)
Lei, Huan; Yang, Xiu; Li, Zhen; Karniadakis, George Em
2017-02-01
We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving dissipative particle dynamics (eDPD). The response surfaces of various target properties (viscosity, diffusivity, pressure, etc.) with respect to model parameters are constructed based on the generalized polynomial chaos (gPC) expansion using simulation results on sampling points (e.g., individual parameter sets). To alleviate the computational cost to evaluate the target properties, we employ the compressive sensing method to compute the coefficients of the dominant gPC terms given the prior knowledge that the coefficients are "sparse". The proposed method shows comparable accuracy with the standard probabilistic collocation method (PCM) while it imposes a much weaker restriction on the number of the simulation samples especially for systems with high dimensional parametric space. Fully access to the response surfaces within the confidence range enables us to infer the optimal force parameters given the desirable values of target properties at the macroscopic scale. Moreover, it enables us to investigate the intrinsic relationship between the model parameters, identify possible degeneracies in the parameter space, and optimize the model by eliminating model redundancies. The proposed method provides an efficient alternative approach for constructing mesoscopic models by inferring model parameters to recover target properties of the physics systems (e.g., from experimental measurements), where those force field parameters and formulation cannot be derived from the microscopic level in a straight forward way.
NASA Astrophysics Data System (ADS)
Santos-Martins, Diogo; Fernandes, Pedro Alexandrino; Ramos, Maria João
2016-11-01
In the context of SAMPL5, we submitted blind predictions of the cyclohexane/water distribution coefficient (D) for a series of 53 drug-like molecules. Our method is purely empirical and based on the additive contribution of each solute atom to the free energy of solvation in water and in cyclohexane. The contribution of each atom depends on the atom type and on the exposed surface area. Comparatively to similar methods in the literature, we used a very small set of atomic parameters: only 10 for solvation in water and 1 for solvation in cyclohexane. As a result, the method is protected from overfitting and the error in the blind predictions could be reasonably estimated. Moreover, this approach is fast: it takes only 0.5 s to predict the distribution coefficient for all 53 SAMPL5 compounds, allowing its application in virtual screening campaigns. The performance of our approach (submission 49) is modest but satisfactory in view of its efficiency: the root mean square error (RMSE) was 3.3 log D units for the 53 compounds, while the RMSE of the best performing method (using COSMO-RS) was 2.1 (submission 16). Our method is implemented as a Python script available at https://github.com/diogomart/SAMPL5-DC-surface-empirical.
Models and parameters for environmental radiological assessments
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)
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.
Estimation of Model Parameters for Steerable Needles
Park, Wooram; Reed, Kyle B.; Okamura, Allison M.; Chirikjian, Gregory S.
2010-01-01
Flexible needles with bevel tips are being developed as useful tools for minimally invasive surgery and percutaneous therapy. When such a needle is inserted into soft tissue, it bends due to the asymmetric geometry of the bevel tip. This insertion with bending is not completely repeatable. We characterize the deviations in needle tip pose (position and orientation) by performing repeated needle insertions into artificial tissue. The base of the needle is pushed at a constant speed without rotating, and the covariance of the distribution of the needle tip pose is computed from experimental data. We develop the closed-form equations to describe how the covariance varies with different model parameters. We estimate the model parameters by matching the closed-form covariance and the experimentally obtained covariance. In this work, we use a needle model modified from a previously developed model with two noise parameters. The modified needle model uses three noise parameters to better capture the stochastic behavior of the needle insertion. The modified needle model provides an improvement of the covariance error from 26.1% to 6.55%. PMID:21643451
Analysis of Modeling Parameters on Threaded Screws.
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.
Parameter identification and modeling of longitudinal aerodynamics
NASA Technical Reports Server (NTRS)
Aksteter, J. W.; Parks, E. K.; Bach, R. E., Jr.
1995-01-01
Using a comprehensive flight test database and a parameter identification software program produced at NASA Ames Research Center, a math model of the longitudinal aerodynamics of the Harrier aircraft was formulated. The identification program employed the equation error method using multiple linear regression to estimate the nonlinear parameters. The formulated math model structure adhered closely to aerodynamic and stability/control theory, particularly with regard to compressibility and dynamic manoeuvring. Validation was accomplished by using a three degree-of-freedom nonlinear flight simulator with pilot inputs from flight test data. The simulation models agreed quite well with the measured states. It is important to note that the flight test data used for the validation of the model was not used in the model identification.
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.
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.
Atomic processes modeling of X-ray free electron laser produced plasmas using SCFLY code
NASA Astrophysics Data System (ADS)
Chung, H.-K.; Cho, B. I.; Ciricosta, O.; Vinko, S. M.; Wark, J. S.; Lee, R. W.
2017-03-01
With the development of X-ray free electron lasers (XFEL), a novel state of matter of highly transient and non-equilibrium plasma has been created in laboratories. As high intensity X-ray laser beams interact with a solid density target, electrons are ionized from inner-shell orbitals and these electrons and XFEL photons create dense and finite temperature plasmas. In order to study atomic processes in XFEL driven plasmas, the atomic kinetics model SCFLY containing an extensive set of configurations needed for solid density plasmas was applied to study atomic processes of XFEL driven systems. The code accepts the time-dependent conditions of the XFEL as input parameters, and computes time-dependent population distributions and ionization distributions self-consistently with electron temperatures and densities assuming an instantaneous equilibration of electron energies. The methods and assumptions in the atomic kinetics model and unique aspects of atomic processes in XFEL driven plasmas are described.
INFERNO - A better model of atoms in dense plasmas
NASA Astrophysics Data System (ADS)
Liberman, D. A.
1982-03-01
A self-consistent field model of atoms in dense plasmas has been devised and incorporated in a computer program. In the model there is a uniform positive charge distribution with a hole in it and at the center of the hole an atomic nucleus. There are electrons, in both bound and continuum states, in sufficient number to form an electrically neutral system. The Dirac equation is used so that high Z atoms can be dealt with. A finite temperature is assumed, and a mean field (average atom) approximation is used in statistical averages. Applications have been made to equations of states and to photoabsorption.
"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)
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)
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.
Atomic charges for modeling metal–organic frameworks: Why and how
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.
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.
Computational model for noncontact atomic force microscopy: energy dissipation of cantilever.
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.
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.
Analytical model of an isolated single-atom electron source.
Engelen, W J; Vredenbregt, E J D; Luiten, O J
2014-12-01
An analytical model of a single-atom electron source is presented, where electrons are created by near-threshold photoionization of an isolated atom. The model considers the classical dynamics of the electron just after the photon absorption, i.e. its motion in the potential of a singly charged ion and a uniform electric field used for acceleration. From closed expressions for the asymptotic transverse electron velocities and trajectories, the effective source temperature and the virtual source size can be calculated. The influence of the acceleration field strength and the ionization laser energy on these properties has been studied. With this model, a single-atom electron source with the optimum electron beam properties can be designed. Furthermore, we show that the model is also applicable to ionization of rubidium atoms, and thus also describes the ultracold electron source, which is based on photoionization of laser-cooled alkali atoms.
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)
Effects of model deficiencies on parameter estimation
NASA Technical Reports Server (NTRS)
Hasselman, T. K.
1988-01-01
Reliable structural dynamic models will be required as a basis for deriving the reduced-order plant models used in control systems for large space structures. Ground vibration testing and model verification will play an important role in the development of these models; however, fundamental differences between the space environment and earth environment, as well as variations in structural properties due to as-built conditions, will make on-orbit identification essential. The efficiency, and perhaps even the success, of on-orbit identification will depend on having a valid model of the structure. It is envisioned that the identification process will primarily involve parametric methods. Given a correct model, a variety of estimation algorithms may be used to estimate parameter values. This paper explores the effects of modeling errors and model deficiencies on parameter estimation by reviewing previous case histories. The effects depend at least to some extent on the estimation algorithm being used. Bayesian estimation was used in the case histories presented here. It is therefore conceivable that the behavior of an estimation algorithm might be useful in detecting and possibly even diagnosing deficiencies. In practice, the task is complicated by the presence of systematic errors in experimental procedures and data processing and in the use of the estimation procedures themselves.
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,…
100th anniversary of Bohr's model of the atom.
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.
Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.
Orben, Claudia M; Dittrich, Birger
2014-06-01
For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.
Reliability of parameter estimation in respirometric models.
Checchi, Nicola; Marsili-Libelli, Stefano
2005-09-01
When modelling a biochemical system, the fact that model parameters cannot be estimated exactly stimulates the definition of tests for checking unreliable estimates and design better experiments. The method applied in this paper is a further development from Marsili-Libelli et al. [2003. Confidence regions of estimated parameters for ecological systems. Ecol. Model. 165, 127-146.] and is based on the confidence regions computed with the Fisher or the Hessian matrix. It detects the influence of the curvature, representing the distortion of the model response due to its nonlinear structure. If the test is passed then the estimation can be considered reliable, in the sense that the optimisation search has reached a point on the error surface where the effect of nonlinearities is negligible. The test is used here for an assessment of respirometric model calibration, i.e. checking the experimental design and estimation reliability, with an application to real-life data in the ASM context. Only dissolved oxygen measurements have been considered, because this is a very popular experimental set-up in wastewater modelling. The estimation of a two-step nitrification model using batch respirometric data is considered, showing that the initial amount of ammonium-N and the number of data play a crucial role in obtaining reliable estimates. From this basic application other results are derived, such as the estimation of the combined yield factor and of the second step parameters, based on a modified kinetics and a specific nitrite experiment. Finally, guidelines for designing reliable experiments are provided.
Constant-parameter capture-recapture models
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.
A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals.
Day, Graeme M; Price, Sarah L
2003-12-31
A nearly nonempirical, transferable model potential is developed for the chlorobenzene molecules (C6ClnH6-n, n = 1 to 6) with anisotropy in the atom-atom form of both electrostatic and repulsion interactions. The potential is largely derived from the charge densities of the molecules, using a distributed multipole electrostatic model and a transferable dispersion model derived from the molecular polarizabilities. A nonempirical transferable repulsion model is obtained by analyzing the overlap of the charge densities in dimers as a function of orientation and separation and then calibrating this anisotropic atom-atom model against a limited number of intermolecular perturbation theory calculations of the short-range energies. The resulting model potential is a significant improvement over empirical model potentials in reproducing the twelve chlorobenzene crystal structures. Further validation calculations of the lattice energies and rigid-body k = 0 phonon frequencies provide satisfactory agreement with experiment, with the discrepancies being primarily due to approximations in the theoretical methods rather than the model intermolecular potential. The potential is able to give a good account of the three polymorphs of p-dichlorobenzene in a detailed crystal structure prediction study. Thus, by introducing repulsion anisotropy into a transferable potential scheme, it is possible to produce a set of potentials for the chlorobenzenes that can account for their crystal properties in an unprecedentedly realistic fashion.
Hou, Tingjun; Zhang, Wei; Huang, Qin; Xu, Xiaojie
2005-02-01
than the other six solvation models. For proteins, the model classified the atoms into 20 basic types and the predicted aqueous free energies of solvation by PB/SA were used for fitting. The solvation model based on the new parameters was employed to predict the solvation free energies of 38 proteins. The predicted values from our model were in good agreement with those from the PB/SA model and were much better than those given by the other four models developed for proteins.
YinYang atom: a simple combined ab initio quantum mechanical molecular mechanical model.
Shao, Yihan; Kong, Jing
2007-05-10
A simple interface is proposed for combined quantum mechanical (QM) molecular mechanical (MM) calculations for the systems where the QM and MM regions are connected through covalent bonds. Within this model, the atom that connects the two regions, called YinYang atom here, serves as an ordinary MM atom to other MM atoms and as a hydrogen-like atom to other QM atoms. Only one new empirical parameter is introduced to adjust the length of the connecting bond and is calibrated with the molecule propanol. This model is tested with the computation of equilibrium geometries and protonation energies for dozens of molecules. Special attention is paid on the influence of MM point charges on optimized geometry and protonation energy, and it is found that it is important to maintain local charge-neutrality in the MM region in order for the accurate calculation of the protonation and deprotonation energies. Overall the simple YinYang atom model yields comparable results to some other QM/MM models.
CHAMP: Changepoint Detection Using Approximate Model Parameters
2014-06-01
detecting changes in the parameters and mod- els that generate observed data. Commonly cited examples include detecting changes in stock market behavior [4...experimentally verified using artifi- cially generated data and are compared to those of Fearnhead and Liu [5]. 2 Related work Hidden Markov Models ( HMMs ) are...largely the de facto tool of choice when analyzing time series data, but the standard HMM formulation has several undesirable properties. The number of
Solar Parameters for Modeling the Interplanetary Background
NASA Astrophysics Data System (ADS)
Bzowski, Maciej; Sokół, Justyna M.; Tokumaru, Munetoshi; Fujiki, Kenichi; Quémerais, Eric; Lallement, Rosine; Ferron, Stéphane; Bochsler, Peter; McComas, David J.
The goal of the working group on cross-calibration of past and present ultraviolet (UV) datasets of the International Space Science Institute (ISSI) in Bern, Switzerland was to establish a photometric cross-calibration of various UV and extreme ultraviolet (EUV) heliospheric observations. Realization of this goal required a credible and up-to-date model of the spatial distribution of neutral interstellar hydrogen in the heliosphere, and to that end, a credible model of the radiation pressure and ionization processes was needed. This chapter describes the latter part of the project: the solar factors responsible for shaping the distribution of neutral interstellar H in the heliosphere. In this paper we present the solar Lyman-α flux and the topics of solar Lyman-α resonant radiation pressure force acting on neutral H atoms in the heliosphere. We will also discuss solar EUV radiation and resulting photoionization of heliospheric hydrogen along with their evolution in time and the still hypothetical variation with heliolatitude. Furthermore, solar wind and its evolution with solar activity is presented, mostly in the context of charge exchange ionization of heliospheric neutral hydrogen, and dynamic pressure variations. Also electron-impact ionization of neutral heliospheric hydrogen and its variation with time, heliolatitude, and solar distance is discussed. After a review of the state of the art in all of those topics, we proceed to present an interim model of the solar wind and the other solar factors based on up-to-date in situ and remote sensing observations. This model was used by Izmodenov et al. (2013, this volume) to calculate the distribution of heliospheric hydrogen, which in turn was the basis for intercalibrating the heliospheric UV and EUV measurements discussed in Quémerais et al. (2013, this volume). Results of this joint effort will also be used to improve the model of the solar wind evolution, which will be an invaluable asset in interpretation of
Sonne, Jacob; Jensen, Morten Ø; Hansen, Flemming Y; Hemmingsen, Lars; Peters, Günther H
2007-06-15
Molecular dynamics simulations of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers using the CHARMM27 force field in the tensionless isothermal-isobaric (NPT) ensemble give highly ordered, gel-like bilayers with an area per lipid of approximately 48 A(2). To obtain fluid (L(alpha)) phase properties of DPPC bilayers represented by the CHARMM energy function in this ensemble, we reparameterized the atomic partial charges in the lipid headgroup and upper parts of the acyl chains. The new charges were determined from the electron structure using both the Mulliken method and the restricted electrostatic potential fitting method. We tested the derived charges in molecular dynamics simulations of a fully hydrated DPPC bilayer. Only the simulation with the new restricted electrostatic potential charges shows significant improvements compared with simulations using the original CHARMM27 force field resulting in an area per lipid of 60.4 +/- 0.1 A(2). Compared to the 48 A(2), the new value of 60.4 A(2) is in fair agreement with the experimental value of 64 A(2). In addition, the simulated order parameter profile and electron density profile are in satisfactory agreement with experimental data. Thus, the biologically more interesting fluid phase of DPPC bilayers can now be simulated in all-atom simulations in the NPT ensemble by employing our modified CHARMM27 force field.
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.
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 (1015 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
Using a scalar parameter to trace dislocation evolution in atomistic modeling
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.
Muller, Christophe; Marcou, Gilles; Horvath, Dragos; Aires-de-Sousa, João; Varnek, Alexandre
2012-12-21
Machine learning (SVM and JRip rule learner) methods have been used in conjunction with the Condensed Graph of Reaction (CGR) approach to identify errors in the atom-to-atom mapping of chemical reactions produced by an automated mapping tool by ChemAxon. The modeling has been performed on the three first enzymatic classes of metabolic reactions from the KEGG database. Each reaction has been converted into a CGR representing a pseudomolecule with conventional (single, double, aromatic, etc.) bonds and dynamic bonds characterizing chemical transformations. The ChemAxon tool was used to automatically detect the matching atom pairs in reagents and products. These automated mappings were analyzed by the human expert and classified as "correct" or "wrong". ISIDA fragment descriptors generated for CGRs for both correct and wrong mappings were used as attributes in machine learning. The learned models have been validated in n-fold cross-validation on the training set followed by a challenge to detect correct and wrong mappings within an external test set of reactions, never used for learning. Results show that both SVM and JRip models detect most of the wrongly mapped reactions. We believe that this approach could be used to identify erroneous atom-to-atom mapping performed by any automated algorithm.
NASA Astrophysics Data System (ADS)
Nakashima, Keiji; Ogawa, Teiichiro
1985-11-01
The angular dependence of Doppler profiles of atomic fluorescence produced in electron impact dissociation of molecules was simulated in consideration of the effect of the anisotropy of dissociation and the ``polarization'' in magnetic sublevel. The asymmetry parameter b and the polarization of the electric vector of emission Jp are key parameters of Doppler profiles for the excited atom of known translational energy distribution. The difference of two Doppler profiles taken at 90° and 45°, which is denoted as angular difference Doppler profile, is shown to be useful to estimate these two key parameters.
A 4096 atom model of amorphous silicon: Structure and dynamics
NASA Astrophysics Data System (ADS)
Feldman, Joseph L.; Bickham, Scott R.; Davidson, Brian N.; Wooten, Frederick
1997-03-01
We present structural and lattice dynamical information for a 4096 atom model of amorphous silicon. The structural model was obtained, similarly to previously published smaller models, using periodic boundary conditions, the Wooten-Winer-Weaire bond-switching algorithm, and the Broughton-Li relaxation with respect to the Stillinger-Weber potential. The structure is dynamically stable and there is no evidence in the radial distribution function of medium range order. For examining this large model, we use a 1000 processor Connection Machine to compute all the eigenvalues and eigenvectors exactly. The phonon density of states and inverse participation ratio are compared with results for related 216, 432 and 1000-atom models.
Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins.
Kukol, Andreas
2009-03-10
United-atom force fields for molecular dynamics (MD) simulations provide a higher computational efficiency, especially in lipid membrane simulations, with little sacrifice in accuracy, when compared to all-atom force fields. Excellent united-atom lipid models are available, but in combination with depreciated protein force fields. In this work, a united-atom model of the lipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine has been built with standard parameters of the force field GROMOS96 53a6 that reproduces the experimental area per lipid of a lipid bilayer within 3% accuracy to a value of 0.623 ± 0.011 nm(2) without the assumption of a constant surface area or the inclusion of surface pressure. In addition, the lateral self-diffusion constant and deuterium order parameters of the acyl chains are in agreement with experimental data. Furthermore, models for 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG) result in areas per lipid of 0.625 nm(2) (DMPC), 0.693 nm(2) (POPC), and 0.700 nm(2) (POPG) from 40 ns MD simulations. Experimental lateral self-diffusion coefficients are reproduced satisfactorily by the simulation. The lipid models can form the basis for molecular dynamics simulations of membrane proteins with current and future versions of united-atom protein force fields.
NASA Astrophysics Data System (ADS)
Afrosimov, V. V.; Basalaev, A. A.; Panov, M. N.
2017-01-01
The absolute differential cross sections of scattering of fast particles formed in processes with capture of one or two electrons from Ar atoms have been measured for 6-keV He2+ ions in the interval of scattering angles within 0°-2.5°. The cross sections of electron capture and electron capture with ionization have been determined as functions of the impact parameter. The probabilities of these processes are compared to the distribution of electron density in various shells of target atoms. Applicability of the models of screened Coulomb interaction potentials to description of the scattering of recharged particles is assessed.
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.
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.
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.
Nagaoka’s atomic model and hyperfine interactions
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
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.
Model parameters for simulation of physiological lipids
McGlinchey, Nicholas
2016-01-01
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
Moose models with vanishing S parameter
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.
De Backer, A; Martinez, G T; Rosenauer, A; Van Aert, S
2013-11-01
In the present paper, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. In order to count the number of atoms, it is assumed that the total scattered intensity scales with the number of atoms per atom column. These intensities are quantitatively determined using model-based statistical parameter estimation theory. The distribution describing the probability that intensity values are generated by atomic columns containing a specific number of atoms is inferred on the basis of the experimental scattered intensities. Finally, the number of atoms per atom column is quantified using this estimated probability distribution. The number of atom columns available in the observed STEM image, the number of components in the estimated probability distribution, the width of the components of the probability distribution, and the typical shape of a criterion to assess the number of components in the probability distribution directly affect the accuracy and precision with which the number of atoms in a particular atom column can be estimated. It is shown that single atom sensitivity is feasible taking the latter aspects into consideration.
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.
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.
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.
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
The atomic approach for the Coqblin-Schrieffer model
NASA Astrophysics Data System (ADS)
Figueira, M. S.; Saguia, A.; Foglio, M. E.; Silva-Valencia, J.; Franco, R.
2014-12-01
In this work we consider the Coqblin-Schrieffer model when the spin is S = 1 / 2. The atomic solution has eight states: four conduction and two localized states, and we can then calculate the eigenenergies and eigenstates analytically. From this solution, employing the cumulant Green's functions results of the Anderson model, we build a "seed", that works as the input of the atomic approach, developed earlier by some of us. We obtain the T-matrix as well as the conduction Green's function of the model, both for the impurity and the lattice cases. The generalization for other moments within N states follows the same steps. We present results both for the impurity as well as for the lattice case and we indicate possible applications of the method to study ultra cold atoms confined in optical superlattices and Kondo insulators. In this last case, our results support an insulator-metal transition as a function of the temperature.
Modeling noncontact atomic force microscopy resolution on corrugated surfaces.
Burson, Kristen M; Yamamoto, Mahito; Cullen, William G
2012-01-01
Key developments in NC-AFM have generally involved atomically flat crystalline surfaces. However, many surfaces of technological interest are not atomically flat. We discuss the experimental difficulties in obtaining high-resolution images of rough surfaces, with amorphous SiO(2) as a specific case. We develop a quasi-1-D minimal model for noncontact atomic force microscopy, based on van der Waals interactions between a spherical tip and the surface, explicitly accounting for the corrugated substrate (modeled as a sinusoid). The model results show an attenuation of the topographic contours by ~30% for tip distances within 5 Å of the surface. Results also indicate a deviation from the Hamaker force law for a sphere interacting with a flat surface.
Low-resolution density maps from atomic models: how stepping "back" can be a step "forward".
Belnap, D M; Kumar, A; Folk, J T; Smith, T J; Baker, T S
1999-01-01
Atomic-resolution structures have had a tremendous impact on modern biological science. Much useful information also has been gleaned by merging and correlating atomic-resolution structural details with lower-resolution (15-40 A), three-dimensional (3D) reconstructions computed from images recorded with cryo-transmission electron microscopy (cryoTEM) procedures. One way to merge these structures involves reducing the resolution of an atomic model to a level comparable to a cryoTEM reconstruction. A low-resolution density map can be derived from an atomic-resolution structure by retrieving a set of atomic coordinates editing the coordinate file, computing structure factors from the model coordinates, and computing the inverse Fourier transform of the structure factors. This method is a useful tool for structural studies primarily in combination with 3D cryoTEM reconstructions. It has been used to assess the quality of 3D reconstructions, to determine corrections for the phase-contrast transfer function of the transmission electron microscope, to calibrate the dimensions and handedness of 3D reconstructions, to produce difference maps, to model features in macromolecules or macromolecular complexes, and to generate models to initiate model-based determination of particle orientation and origin parameters for 3D reconstruction.
Moretto Galazzi, Rodrigo; Arruda, Marco Aurélio Zezzi
2013-12-15
The present work describes a metallic tube as hydride atomizer for atomic absorption spectrometry. Its performance is evaluated through tin determination, and the accuracy of the method assessed through the analysis of sediment and water samples. Some chemical parameters (referring to the generation of the hydride) such as acid, NaOH and THB concentrations, as well as physical parameters (referring to the transport of the hydride) such as carrier, acetylene, air flow-rates, flame composition, coil length, tube hole area, among others, are evaluated for optimization of the method. Scanning electron microscopy is used for evaluating morphological parameters in both new and used (after 150 h) tube atomizers. The method presents linear Sn concentration from 50 to 1000 µg L(-1) (r>0.9995; n=3) and the analytical frequency of ca. 40 h(-1). The limit of detection (LOD) is 7.1 µg L(-1) and the precision, expressed as RSD is less than 4% (200 µg L(-1); n=10). The accuracy is evaluated through reference materials, and the results are similar at 95% confidence level according to the t-test.
Modeling of Turbulence Effects on Liquid Jet Atomization and Breakup
NASA Technical Reports Server (NTRS)
Trinh, Huu; Chen, C. P.
2004-01-01
Recent experimental investigations and physical modeling studies have indicated that turbulence behaviors within a liquid jet have considerable effects on the atomization process. For certain flow regimes, it has been observed that the liquid jet surface is highly turbulent. This turbulence characteristic plays a key role on the breakup of the liquid jet near to the injector exit. Other experiments also showed that the breakup length of the liquid core is sharply shortened as the liquid jet is changed from the laminar to the turbulent flow conditions. In the numerical and physical modeling arena, most of commonly used atomization models do not include the turbulence effect. Limited attempts have been made in modeling the turbulence phenomena on the liquid jet disintegration. The subject correlation and models treat the turbulence either as an only source or a primary driver in the breakup process. This study aims to model the turbulence effect in the atomization process of a cylindrical liquid jet. In the course of this study, two widely used models, Reitz's primary atomization (blob) and Taylor-Analogy-Break (TAB) secondary droplet breakup by O Rourke et al. are examined. Additional terms are derived and implemented appropriately into these two models to account for the turbulence effect on the atomization process. Since this enhancement effort is based on a framework of the two existing atomization models, it is appropriate to denote the two present models as T-blob and T-TAB for the primary and secondary atomization predictions, respectively. In the primary breakup model, the level of the turbulence effect on the liquid breakup depends on the characteristic time scales and the initial flow conditions. This treatment offers a balance of contributions of individual physical phenomena on the liquid breakup process. For the secondary breakup, an addition turbulence force acted on parent drops is modeled and integrated into the TAB governing equation. The drop size
Bayesian Inference of Initial Models in Cryo-Electron Microscopy Using Pseudo-atoms
Joubert, Paul; Habeck, Michael
2015-01-01
Single-particle cryo-electron microscopy is widely used to study the structure of macromolecular assemblies. Tens of thousands of noisy two-dimensional images of the macromolecular assembly viewed from different directions are used to infer its three-dimensional structure. The first step is to estimate a low-resolution initial model and initial image orientations. This is a challenging global optimization problem with many unknowns, including an unknown orientation for each two-dimensional image. Obtaining a good initial model is crucial for the success of the subsequent refinement step. We introduce a probabilistic algorithm for estimating an initial model. The algorithm is fast, has very few algorithmic parameters, and yields information about the precision of estimated model parameters in addition to the parameters themselves. Our algorithm uses a pseudo-atomic model to represent the low-resolution three-dimensional structure, with isotropic Gaussian components as moveable pseudo-atoms. This leads to a significant reduction in the number of parameters needed to represent the three-dimensional structure, and a simplified way of computing two-dimensional projections. It also contributes to the speed of the algorithm. We combine the estimation of the unknown three-dimensional structure and image orientations in a Bayesian framework. This ensures that there are very few parameters to set, and specifies how to combine different types of prior information about the structure with the given data in a systematic way. To estimate the model parameters we use Markov chain Monte Carlo sampling. The advantage is that instead of just obtaining point estimates of model parameters, we obtain an ensemble of models revealing the precision of the estimated parameters. We demonstrate the algorithm on both simulated and real data. PMID:25762328
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.
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.
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.
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
A model to predict image formation in Atom probe Tomography.
Vurpillot, F; Gaillard, A; Da Costa, G; Deconihout, B
2013-09-01
A model devoted to the modelling of the field evaporation of a tip is presented in this paper. The influence of length scales from the atomic scale to the macroscopic scale is taken into account in this approach. The evolution of the tip shape is modelled at the atomic scale in a three dimensional geometry with cylindrical symmetry. The projection law of ions is determined using a realistic representation of the tip geometry including the presence of electrodes in the surrounding area of the specimen. This realistic modelling gives a direct access to the voltage required to field evaporate, to the evolving magnification in the microscope and to the understanding of reconstruction artefacts when the presence of phases with different evaporation fields and/or different dielectric permittivity constants are modelled. This model has been applied to understand the field evaporation behaviour in bulk dielectric materials. In particular the role of the residual conductivity of dielectric materials is addressed.
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…
Model based control of dynamic atomic force microscope
NASA Astrophysics Data System (ADS)
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.
Model based control of dynamic atomic force microscope.
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.
Model based control of dynamic atomic force microscope
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.
Quan, Wei; Lv, Lin; Liu, Baiqi
2014-11-01
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.
Modeling and optimizing of the random atomic spin gyroscope drift based on the atomic spin gyroscope
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.
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.
Chen, Chunxia; Depa, Praveen; Sakai, Victoria García; Maranas, Janna K; Lynn, Jeffrey W; Peral, Inmaculada; Copley, John R D
2006-06-21
We compare static and dynamic properties obtained from three levels of modeling for molecular dynamics simulation of poly(ethylene oxide) (PEO). Neutron scattering data are used as a test of each model's accuracy. The three simulation models are an explicit atom (EA) model (all the hydrogens are taken into account explicitly), a united atom (UA) model (CH(2) and CH(3) groups are considered as a single unit), and a coarse-grained (CG) model (six united atoms are taken as one bead). All three models accurately describe the PEO static structure factor as measured by neutron diffraction. Dynamics are assessed by comparison to neutron time of flight data, which follow self-motion of protons. Hydrogen atom motion from the EA model and carbon/oxygen atom motion from the UA model closely follow the experimental hydrogen motion, while hydrogen atoms reinserted in the UA model are too fast. The EA and UA models provide a good description of the orientation properties of C-H vectors measured by nuclear magnetic resonance experiments. Although dynamic observables in the CG model are in excellent agreement with their united atom counterparts, they cannot be compared to neutron data because the time after which the CG model is valid is greater than the neutron decay times.
ATOMIC DATA AND SPECTRAL MODEL FOR Fe III
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.
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
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.
Atomic detection in microwave cavity experiments: A dynamical model
Rossi, R. Jr.; Nemes, M. C.; Peixoto de Faria, J. G.
2007-06-15
We construct a model for the atomic detection in the context of cavity quantum electrodynamics (QED) used to study coherence properties of superpositions of states of an electromagnetic mode. Analytic expressions for the atomic ionization are obtained, considering the imperfections of the measurement process due to the probabilistic nature of the interactions between the ionization field and the atoms. We provide for a dynamical content for the available expressions for the counting rates considering limited efficiency of detectors. Moreover, we include false countings. The influence of these imperfections on the information about the state of the cavity mode is obtained. In order to test the adequacy of our approach, we investigate a recent experiment reported by Maitre [X. Maitre et al., Phys. Rev. Lett. 79, 769 (1997)] and we obtain excellent agreement with the experimental results.
Atomic Data and Modelling for Fusion: the ADAS Project
Summers, H. P.; O'Mullane, M. G.
2011-05-11
The paper is an update on the Atomic Data and Analysis Structure, ADAS, since ICAM-DATA06 and a forward look to its evolution in the next five years. ADAS is an international project supporting principally magnetic confinement fusion research. It has participant laboratories throughout the world, including ITER and all its partner countries. In parallel with ADAS, the ADAS-EU Project provides enhanced support for fusion research at Associated Laboratories and Universities in Europe and ITER. OPEN-ADAS, sponsored jointly by the ADAS Project and IAEA, is the mechanism for open access to principal ADAS atomic data classes and facilitating software for their use. EXTENDED-ADAS comprises a variety of special, integrated application software, beyond the purely atomic bounds of ADAS, tuned closely to specific diagnostic analyses and plasma models.The current scientific content and scope of these various ADAS and ADAS related activities are briefly reviewed. These span a number of themes including heavy element spectroscopy and models, charge exchange spectroscopy, beam emission spectroscopy and special features which provide a broad baseline of atomic modelling and support. Emphasis will be placed on 'lifting the fundamental data baseline'--a principal ADAS task for the next few years. This will include discussion of ADAS and ADAS-EU coordinated and shared activities and some of the methods being exploited.
Atomic Data and Modelling for Fusion: the ADAS Project
NASA Astrophysics Data System (ADS)
Summers, H. P.; O'Mullane, M. G.
2011-05-01
The paper is an update on the Atomic Data and Analysis Structure, ADAS, since ICAM-DATA06 and a forward look to its evolution in the next five years. ADAS is an international project supporting principally magnetic confinement fusion research. It has participant laboratories throughout the world, including ITER and all its partner countries. In parallel with ADAS, the ADAS-EU Project provides enhanced support for fusion research at Associated Laboratories and Universities in Europe and ITER. OPEN-ADAS, sponsored jointly by the ADAS Project and IAEA, is the mechanism for open access to principal ADAS atomic data classes and facilitating software for their use. EXTENDED-ADAS comprises a variety of special, integrated application software, beyond the purely atomic bounds of ADAS, tuned closely to specific diagnostic analyses and plasma models. The current scientific content and scope of these various ADAS and ADAS related activities are briefly reviewed. These span a number of themes including heavy element spectroscopy and models, charge exchange spectroscopy, beam emission spectroscopy and special features which provide a broad baseline of atomic modelling and support. Emphasis will be placed on `lifting the fundamental data baseline'—a principal ADAS task for the next few years. This will include discussion of ADAS and ADAS-EU coordinated and shared activities and some of the methods being exploited.
Theory and modelling of diamond fracture from an atomic perspective.
Brenner, Donald W; Shenderova, Olga A
2015-03-28
Discussed in this paper are several theoretical and computational approaches that have been used to better understand the fracture of both single-crystal and polycrystalline diamond at the atomic level. The studies, which include first principles calculations, analytic models and molecular simulations, have been chosen to illustrate the different ways in which this problem has been approached, the conclusions and their reliability that have been reached by these methods, and how these theory and modelling methods can be effectively used together.
Improvement of hydrological model calibration by selecting multiple parameter ranges
NASA Astrophysics Data System (ADS)
Wu, Qiaofeng; Liu, Shuguang; Cai, Yi; Li, Xinjian; Jiang, Yangming
2017-01-01
The parameters of hydrological models are usually calibrated to achieve good performance, owing to the highly non-linear problem of hydrology process modelling. However, parameter calibration efficiency has a direct relation with parameter range. Furthermore, parameter range selection is affected by probability distribution of parameter values, parameter sensitivity, and correlation. A newly proposed method is employed to determine the optimal combination of multi-parameter ranges for improving the calibration of hydrological models. At first, the probability distribution was specified for each parameter of the model based on genetic algorithm (GA) calibration. Then, several ranges were selected for each parameter according to the corresponding probability distribution, and subsequently the optimal range was determined by comparing the model results calibrated with the different selected ranges. Next, parameter correlation and sensibility were evaluated by quantifying two indexes, RC Y, X and SE, which can be used to coordinate with the negatively correlated parameters to specify the optimal combination of ranges of all parameters for calibrating models. It is shown from the investigation that the probability distribution of calibrated values of any particular parameter in a Xinanjiang model approaches a normal or exponential distribution. The multi-parameter optimal range selection method is superior to the single-parameter one for calibrating hydrological models with multiple parameters. The combination of optimal ranges of all parameters is not the optimum inasmuch as some parameters have negative effects on other parameters. The application of the proposed methodology gives rise to an increase of 0.01 in minimum Nash-Sutcliffe efficiency (ENS) compared with that of the pure GA method. The rising of minimum ENS with little change of the maximum may shrink the range of the possible solutions, which can effectively reduce uncertainty of the model performance.
Photon Atomic Parameters of Nonessential Amino Acids for Radiotherapy and Diagnostics
Bursalıoğlu, Ertuğrul O.; İçelli, Orhan; Balkan, Begüm; Kavanoz, H. Birtan; Okutan, Mustafa
2014-01-01
The total mass attenuation coefficients (μt) (cm2/g) and atomic, molecular, and electronic effective cross sections have been calculated for nonessential amino acids that contain H, C, N, and O such as tyrosine, aspartate, glutamine, alanine, asparagine, aspartic acid, cysteine, and glycine in the wide energy region 0.015–15 MeV. The variations with energy of total mass attenuation coefficients and atomic, molecular, and electronic cross sections are shown for all photon interactions. PMID:25548658
Elastic properties of compressed crystalline Ne in the model of deformable atoms
NASA Astrophysics Data System (ADS)
Troitskaya, E. P.; Chabanenko, V. V.; Zhikharev, I. V.; Gorbenko, Ie. Ie.; Pilipenko, E. A.
2013-02-01
An ab initio version of the model with deformable atoms has been constructed to investigate the elastic properties of compressed crystalline neon. Approximations for the calculating parameters of quadrupole deformation of atomic electron shells have been discussed. It has been shown that the pressure dependence of the deviation from the Cauchy relation δ is the result of two competitive interactions, namely, the many-body and electron-phonon interactions, which manifests itself in the deformation of atomic electron shells during the shift of nuclei. In the case of Ne, contributions of these interactions are compensated to a large degree, which provides a weakly pressure-dependent positive value for δ. The agreement of calculated elastic moduli and deviations from the Cauchy relation for Ne with the experiment is good.
Anisotropic character of atoms in a two-dimensional Frenkel—Kontorova model
NASA Astrophysics Data System (ADS)
Wang, Cang-Long; Duan, Wen-Shan; Chen, Jian-Min; Shi, Yu-Ren
2011-01-01
The dynamics of a certain density of interacting atoms arranged on a two-dimensional square lattice, which is made to slide over a two-dimensional periodic substrate potential with also the quare lattice symmetry, in the presence of dissipation, by an externally applied driving force, is studied. By rotating the misfit angle θ, the dynamical behaviour displays two different tribological regimes: one is smooth, the other becomes intermittent. We comment both on the nature of the atomic dynamics in the locked-to-sliding transition, and on the dynamical states displayed during the atom motion at different values of the driving force. In tribological applications, we also investigate how the main model parameters such as the stiffness strength and the magnitude of the adhesive force affect the static friction of the system. In particular, our simulation indicates that the superlubricity will appear.
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…
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.
GISAXS studies of model nanocatalysts synthesized by atomic cluster deposition.
Vajda, S.; Winans, R. E.; Ballentine, G. E.; Elam, J. W.; Lee, B.; Pellin, M. J.; Seifert, S.; Tikhonov, G. Y.; Tomczyk, N. A.
2006-01-01
Small nanoparticles possess unique, strongly size-dependent chemical and physical properties that make these particles ideal candidates for a number of applications, including catalysts or sensors due to their significantly higher activity and selectivity than their more bulk-like analogs. In the smallest size regime, nanocluster catalytic activity changes by orders of magnitude with the addition or removal of a single atom, thus allowing a tuning of the properties of these particles atom by atom. Equally effective tuning knobs for these model catalysts are the composition and morphology of the support, which can dramatically change the electronic structure of these particles, leading to drastic changes in both activity and specificity. However, the Achilles heal of these particles remains their sintering at elevated temperatures or when exposed to mixtures of reactive gases. In the presented paper, the issues of thermal stability, isomerization and growth of models of catalytic active sites - atomic gold and platinum clusters and nanoparticles produced by cluster deposition on technologically relevan oxide surfaces - is addressed by employing synchrotron X-ray radiation techniques.
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.
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
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.
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.
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…
Atomically precise gold nanoclusters as new model catalysts.
Li, Gao; Jin, Rongchao
2013-08-20
Many industrial catalysts involve nanoscale metal particles (typically 1-100 nm), and understanding their behavior at the molecular level is a major goal in heterogeneous catalyst research. However, conventional nanocatalysts have a nonuniform particle size distribution, while catalytic activity of nanoparticles is size dependent. This makes it difficult to relate the observed catalytic performance, which represents the average of all particle sizes, to the structure and intrinsic properties of individual catalyst particles. To overcome this obstacle, catalysts with well-defined particle size are highly desirable. In recent years, researchers have made remarkable advances in solution-phase synthesis of atomically precise nanoclusters, notably thiolate-protected gold nanoclusters. Such nanoclusters are composed of a precise number of metal atoms (n) and of ligands (m), denoted as Aun(SR)m, with n ranging up to a few hundred atoms (equivalent size up to 2-3 nm). These protected nanoclusters are well-defined to the atomic level (i.e., to the point of molecular purity), rather than defined based on size as in conventional nanoparticle synthesis. The Aun(SR)m nanoclusters are particularly robust under ambient or thermal conditions (<200 °C). In this Account, we introduce Aun(SR)m nanoclusters as a new, promising class of model catalyst. Research on the catalytic application of Aun(SR)m nanoclusters is still in its infancy, but we use Au₂₅(SR)₁₈ as an example to illustrate the promising catalytic properties of Aun(SR)m nanoclusters. Compared with conventional metallic nanoparticle catalysts, Aun(SR)m nanoclusters possess several distinct features. First of all, while gold nanoparticles typically adopt a face-centered cubic (fcc) structure, Aun(SR)m nanoclusters (<2 nm) tend to adopt different atom-packing structures; for example, Au₂₅(SR)₁₈ (1 nm metal core, Au atomic center to center distance) has an icosahedral structure. Secondly, their ultrasmall
Extended Bose-Hubbard models with ultracold magnetic atoms.
Baier, S; Mark, M J; Petter, D; Aikawa, K; Chomaz, L; Cai, Z; Baranov, M; Zoller, P; Ferlaino, F
2016-04-08
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.
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.
Semirelativistic model for ionization of atomic hydrogen by electron impact
NASA Astrophysics Data System (ADS)
Attaourti, Y.; Taj, S.; Manaut, B.
2005-06-01
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.
Semirelativistic model for ionization of atomic hydrogen by electron impact
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.
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.
Bayesian approach to decompression sickness model parameter estimation.
Howle, L E; Weber, P W; Nichols, J M
2017-03-01
We examine both maximum likelihood and Bayesian approaches for estimating probabilistic decompression sickness model parameters. Maximum likelihood estimation treats parameters as fixed values and determines the best estimate through repeated trials, whereas the Bayesian approach treats parameters as random variables and determines the parameter probability distributions. We would ultimately like to know the probability that a parameter lies in a certain range rather than simply make statements about the repeatability of our estimator. Although both represent powerful methods of inference, for models with complex or multi-peaked likelihoods, maximum likelihood parameter estimates can prove more difficult to interpret than the estimates of the parameter distributions provided by the Bayesian approach. For models of decompression sickness, we show that while these two estimation methods are complementary, the credible intervals generated by the Bayesian approach are more naturally suited to quantifying uncertainty in the model parameters.
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…
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.
Atomic Data and Spectral Model for Fe II
NASA Astrophysics Data System (ADS)
Bautista, Manuel A.; Fivet, Vanessa; Ballance, Connor; Quinet, Pascal; Ferland, Gary; Mendoza, Claudio; Kallman, Timothy R.
2015-08-01
We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe ii. The data sets involve 52 levels from the 3d7, 3d64s, and 3{d}54{s}2 configurations. Computations of A-values are carried out with a combination of state-of-the-art multiconfiguration approaches, namely the relativistic Hartree-Fock, Thomas-Fermi-Dirac potential, and Dirac-Fock methods, while the R-matrix plus intermediate coupling frame transformation, Breit-Pauli R-matrix, and Dirac R-matrix packages are used to obtain collision strengths. We examine the advantages and shortcomings of each of these methods, and estimate rate uncertainties from the resulting data dispersion. We proceed to construct excitation balance spectral models, and compare the predictions from each data set with observed spectra from various astronomical objects. We are thus able to establish benchmarks in the spectral modeling of [Fe ii] emission in the IR and optical regions as well as in the UV Fe ii absorption spectra. Finally, we provide diagnostic line ratios and line emissivities for emission spectroscopy as well as column densities for absorption spectroscopy. All atomic data and models are available online and through the AtomPy atomic data curation environment.
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).
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.
Chemical domain of QSAR models from atom-centered fragments.
Kühne, Ralph; Ebert, Ralf-Uwe; Schüürmann, Gerrit
2009-12-01
A methodology to characterize the chemical domain of qualitative and quantitative structure-activity relationship (QSAR) models based on the atom-centered fragment (ACF) approach is introduced. ACFs decompose the molecule into structural pieces, with each non-hydrogen atom of the molecule acting as an ACF center. ACFs vary with respect to their size in terms of the path length covered in each bonding direction starting from a given central atom and how comprehensively the neighbor atoms (including hydrogen) are described in terms of element type and bonding environment. In addition to these different levels of ACF definitions, the ACF match mode as degree of strictness of the ACF comparison between a test compound and a given ACF pool (such as from a training set) has to be specified. Analyses of the prediction statistics of three QSAR models with their training sets as well as with external test sets and associated subsets demonstrate a clear relationship between the prediction performance and the levels of ACF definition and match mode. The findings suggest that second-order ACFs combined with a borderline match mode may serve as a generic and at the same time a mechanistically sound tool to define and evaluate the chemical domain of QSAR models. Moreover, four standard categories of the ACF-based membership to a given chemical domain (outside, borderline outside, borderline inside, inside) are introduced that provide more specific information about the expected QSAR prediction performance. As such, the ACF-based characterization of the chemical domain appears to be particularly useful for QSAR applications in the context of REACH and other regulatory schemes addressing the safety evaluation of chemical compounds.
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.
Bichara, C.; Bergman, C.; Mathieu, J.-C.
1985-01-01
Monte Carlo calculations are carried out to give exact values of some thermodynamic properties of alloys. The calculations are performed within the framework of the surrounded atom model the main assumptions of which are: quasilattice structure of the alloy, nearest neighbour interactions, description of the configuration in terms of ''surrounded atoms''. The results are then compared wit those obtained using current approximations: the Bragg-Williams treatment and the quasichemical treatment. This work enables the authors to generalize the previous conclusions drawn in the study of the regular solution model. In every case, whatever the sign of the interactions (ordering or clustering tendency) Monte Carlo calculations yield a local order that both approximations fail to reproduce. In order to compare the calculations with experimental data, Cowley's short range order parameter is calculated by Monte Carlo and by the approximate methods (the parameters of the surrounded atom model are derived from thermodynamic data). The Monte Carlo values compare better than the quasichemical ones with the data obtained by X-ray or neutron diffraction in three actual systems.
Estimation of Parameters in Latent Class Models with Constraints on the Parameters.
1986-06-01
the item parameters. Let us briefly review the elements of latent class models. The reader desiring a thorough introduction can consult Lazarsfeld and...parameters, including most of the models which have been proposed to date. The latent distance model of Lazarsfeld and Henry (1968) and the quasi...Psychometrika, 1964, 29, 115-129. Lazarsfeld , P.F., and Henry, N.W. Latent structure analysis. Boston: Houghton-Mifflin, 1968. L6. - 29 References continued
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.
Parameter redundancy in discrete state‐space and integrated models
McCrea, Rachel S.
2016-01-01
Discrete state‐space models are used in ecology to describe the dynamics of wild animal populations, with parameters, such as the probability of survival, being of ecological interest. For a particular parametrization of a model it is not always clear which parameters can be estimated. This inability to estimate all parameters is known as parameter redundancy or a model is described as nonidentifiable. In this paper we develop methods that can be used to detect parameter redundancy in discrete state‐space models. An exhaustive summary is a combination of parameters that fully specify a model. To use general methods for detecting parameter redundancy a suitable exhaustive summary is required. This paper proposes two methods for the derivation of an exhaustive summary for discrete state‐space models using discrete analogues of methods for continuous state‐space models. We also demonstrate that combining multiple data sets, through the use of an integrated population model, may result in a model in which all parameters are estimable, even though models fitted to the separate data sets may be parameter redundant. PMID:27362826
Tweaking Model Parameters: Manual Adjustment and Self Calibration
NASA Astrophysics Data System (ADS)
Schulz, B.; Tuffs, R. J.; Laureijs, R. J.; Lu, N.; Peschke, S. B.; Gabriel, C.; Khan, I.
2002-12-01
The reduction of P32 data is not always straight forward and the application of the transient model needs tight control by the user. This paper describes how to access the model parameters within the P32Tools software and how to work with the "Inspect signals per pixel" panel, in order to explore the parameter space and improve the model fit.
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)…
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…
From deep TLS validation to ensembles of atomic models built from elemental motions
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.
Elastic properties of compressed cryocrystals in a deformed atom model
NASA Astrophysics Data System (ADS)
Gorbenko, Ie. Ie.; Zhikharev, I. V.; Troitskaya, E. P.; Chabanenko, Val. V.; Pilipenko, E. A.
2013-06-01
A model with deformed atom shells was built to investigate the elastic properties of rare-gas Ne and Kr crystals under high pressure. It is shown that the observed deviation from the Cauchy relation δ cannot be adequately reproduced when taking into account only the many-body interaction. The individual pressure dependence of δ is the result of competition of the many-body interaction and the quadrupole interaction associated with the quadrupole-type deformation of electron shells of the atoms during the displacement of the nuclei. Each kind of interaction makes a strongly pressure dependent contribution to δ. In the case of Ne and Kr, contributions of these interactions are compensated to a good precision, providing δ being almost constant against pressure.
Building Relativistic Mean-Field Models for Atomic Nuclei and Neutron Stars
NASA Astrophysics Data System (ADS)
Chen, Wei-Chia; Piekarewicz, Jorge
2014-03-01
Nuclear energy density functional (EDF) theory has been quite successful in describing nuclear systems such as atomic nuclei and nuclear matter. However, when building new models, attention is usually paid to the best-fit parameters only. In recent years, focus has been shifted to the neighborhood around the minimum of the chi-square function as well. This powerful covariance analysis is able to provide important information bridging experiments, observations, and theories. In this work, we attempt to build a specific type of nuclear EDFs, the relativistic mean-field models, which treat atomic nuclei, nuclear matter, and neutron stars on the same footing. The application of covariance analysis can reveal correlations between observables of interest. The purpose is to elucidate the alleged relations between the neutron skin of heavy nuclei and the size of neutron stars, and to develop insight into future investigations.
Intrinsic chirp of attosecond pulses: Single-atom model versus experiment
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.
Theoretical model for electrophilic oxygen atom insertion into hydrocarbons
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.
Dependence of microwave-excitation signal parameters on frequency stability of caesium atomic clock
NASA Astrophysics Data System (ADS)
Petrov, A. A.; Davydov, V. V.; Vologdin, V. A.; Zalyotov, D. V.
2015-11-01
New scheme of the microwave - excitation signal for the caesium atomic clock is based on method of direct digital synthesis. The theoretical calculations and experimental research showed decrease step frequency tuning by several orders and improvement the spectral characteristics of the output signal of frequency synthesizer. A range of generated output frequencies is expanded, and the possibility of detuning the frequency of the neighboring resonance of spectral line that makes it possible to adjust the C-field in quantum frequency standard is implemented. Experimental research of the metrological characteristics of the quantum frequency standard on the atoms of caesium - 133 with new design scheme of the microwave - excitation signal showed improvement in daily frequency stability on 1.2*10-14.
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.
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.
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
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…
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
Dynamics in the Parameter Space of a Neuron Model
NASA Astrophysics Data System (ADS)
Paulo, C. Rech
2012-06-01
Some two-dimensional parameter-space diagrams are numerically obtained by considering the largest Lyapunov exponent for a four-dimensional thirteen-parameter Hindmarsh—Rose neuron model. Several different parameter planes are considered, and it is shown that depending on the combination of parameters, a typical scenario can be preserved: for some choice of two parameters, the parameter plane presents a comb-shaped chaotic region embedded in a large periodic region. It is also shown that there exist regions close to these comb-shaped chaotic regions, separated by the comb teeth, organizing themselves in period-adding bifurcation cascades.
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.
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.
Euston, Stephen R
2010-10-11
The adsorption of LTP at the decane-water interface was modeled using all-atom and coarse-grained (CG) molecular dynamics simulations. The CG model (300 ns simulation, 1200 ns scaled time) generates equilibrium adsorbed conformations in about 12 h, whereas the equivalent 1200 ns simulation would take about 300 days for the all-atom model. In both models the LTP molecule adsorbs with α-helical regions parallel to the interface with an average tilt angle normal to the interface of 73° for the all-atom model and 62° for the CG model. In the all-atom model, the secondary structure of the LTP is conserved upon adsorption. A considerable proportion of the N-terminal loop of LTP can be found in the decane phase for the all-atom model, whereas in the CG model the protein only penetrates as far as the mixed water-decane interfacial region. This difference may arise due to the different schemes used to parametrize force field parameters in the two models.
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.
Model for fast, nonadiabatic collisions between alkali atoms and diatomic molecules
NASA Astrophysics Data System (ADS)
Hickman, A. P.
1980-11-01
Equations for collisions involving two potential surfaces are presented in the impact parameter approximation. In this approximation, a rectilinear classical trajectory is assumed for the translational motion, leading to a time-dependent Schroedinger's equation for the remaining degrees of freedom. Model potentials are considered for collisions of alkali atoms with diatomic molecules that lead to a particularly simple form of the final equations. Using the Magnus approximation, these equations are solved for parameters chosen to model the process Cs+O2→Cs++O2-, and total cross sections for ion-pair formation are obtained as a function of energy. The results exhibit oscillations that correspond qualitatively to those seen in recent measurements. In addition, the model predicts that the oscillations will become less pronounced as the initial vibrational level of O2 is increased.
Henry, Eric R; Best, Robert B; Eaton, William A
2013-10-29
Advances in computing have enabled microsecond all-atom molecular dynamics trajectories of protein folding that can be used to compare with and test critical assumptions of theoretical models. We show that recent simulations by the Shaw group (10, 11, 14, 15) are consistent with a key assumption of an Ising-like theoretical model that native structure grows in only a few regions of the amino acid sequence as folding progresses. The distribution of mechanisms predicted by simulating the master equation of this native-centric model for the benchmark villin subdomain, with only two adjustable thermodynamic parameters and one temperature-dependent kinetic parameter, is remarkably similar to the distribution in the molecular dynamics trajectories.
Statistical Parameters for Describing Model Accuracy
1989-03-20
mean and the standard deviation, approximately characterizes the accuracy of the model, since the width of the confidence interval whose center is at...Using a modified version of Chebyshev’s inequality, a similar result is obtained for the upper bound of the confidence interval width for any
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.
A Logical Difficulty of the Parameter Setting Model.
ERIC Educational Resources Information Center
Sasaki, Yoshinori
1990-01-01
Seeks to prove that the parameter setting model (PSM) of Chomsky's Universal Grammar theory contains an internal contradiction when it is seriously taken to model the internal state of language learners. (six references) (JL)
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.
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.
Determining extreme parameter correlation in ground water models.
Hill, M.C.; Osterby, O.
2003-01-01
In ground water flow system models with hydraulic-head observations but without significant imposed or observed flows, extreme parameter correlation generally exists. As a result, hydraulic conductivity and recharge parameters cannot be uniquely estimated. In complicated problems, such correlation can go undetected even by experienced modelers. Extreme parameter correlation can be detected using parameter correlation coefficients, but their utility depends on the presence of sufficient, but not excessive, numerical imprecision of the sensitivities, such as round-off error. This work investigates the information that can be obtained from parameter correlation coefficients in the presence of different levels of numerical imprecision, and compares it to the information provided by an alternative method called the singular value decomposition (SVD). Results suggest that (1) calculated correlation coefficients with absolute values that round to 1.00 were good indicators of extreme parameter correlation, but smaller values were not necessarily good indicators of lack of correlation and resulting unique parameter estimates; (2) the SVD may be more difficult to interpret than parameter correlation coefficients, but it required sensitivities that were one to two significant digits less accurate than those that required using parameter correlation coefficients; and (3) both the SVD and parameter correlation coefficients identified extremely correlated parameters better when the parameters were more equally sensitive. When the statistical measures fail, parameter correlation can be identified only by the tedious process of executing regression using different sets of starting values, or, in some circumstances, through graphs of the objective function.
Exploring the interdependencies between parameters in a material model.
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.
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…
A comprehensive X-ray absorption model for atomic oxygen
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.
Fully variational average atom model with ion-ion correlations.
Starrett, C E; Saumon, D
2012-02-01
An average atom model for dense ionized fluids that includes ion correlations is presented. The model assumes spherical symmetry and is based on density functional theory, the integral equations for uniform fluids, and a variational principle applied to the grand potential. Starting from density functional theory for a mixture of classical ions and quantum mechanical electrons, an approximate grand potential is developed, with an external field being created by a central nucleus fixed at the origin. Minimization of this grand potential with respect to electron and ion densities is carried out, resulting in equations for effective interaction potentials. A third condition resulting from minimizing the grand potential with respect to the average ion charge determines the noninteracting electron chemical potential. This system is coupled to a system of point ions and electrons with an ion fixed at the origin, and a closed set of equations is obtained. Solution of these equations results in a self-consistent electronic and ionic structure for the plasma as well as the average ionization, which is continuous as a function of temperature and density. Other average atom models are recovered by application of simplifying assumptions.
Magnetic and Atomic Structure Parameters of Sc-doped Barium Hexagonal Ferrites
Yang,A.; Chen, Y.; Chen, Z.; Vittoria, C.; Harris, V.
2008-01-01
Scandium-doped M-type barium hexagonal ferrites of the composition BaFe12?xScxO19 are well suited for low frequency microwave device applications such as isolators and circulators. A series of Sc-doped M-type barium hexagonal ferrite powders (x = 0-1.2) were prepared by conventional ceramic processing techniques. The resulting powders were verified to be pure phase and maintain the nominal chemical stoichiometry by x-ray diffraction and energy dispersive x-ray spectroscopy, respectively. Static magnetic measurements indicated that both saturation magnetization and uniaxial magnetocrystalline anisotropy field decreased with increasing concentration of scandium. Extended x-ray absorption fine structure measurements were carried out to clarify the correlation between the magnetic and atomic structure properties. It is found that the substituted Sc has a strong preference for the bipyramidal site. Nevertheless, the substitution did not introduce additional atomic structural disorder into the barium hexagonal structure. The structural study provided important evidence to quantitatively explain the change in dc and microwave magnetic properties due to Sc ion doping.
Low energy neutral atoms in the earth's magnetosphere: Modeling
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.
New modeling of scattering behaviors of argon atoms on tungsten substrate.
Leu, Tzong-Shyng; Cheng, Chin-Hsiang; Ozhgibesov, Mikhail Sergeevich
2011-11-01
In this study argon beam-tungsten surface scattering processes were investigated numerically by applying molecular dynamics simulations. Energy transfer, momentum change and the scattering processes of argon gas atoms from the W(110) surface were discussed. The molecular dynamics results showed that Maxwell boundary conditions fail to describe the behaviors of a high mean kinetic energy argon beam impinging on a tungsten surface. A new three-dimensional model of argon-tungsten interaction was thus proposed, and its results proved to be in line with experimental and theoretical results that have been obtained previously by other researchers. Specifically, we developed a method for the normalization of the parameters of a gas beam scattered by a metal surface. We found that the ratio of the average velocity of the scattered beam to the appropriate root mean square deviation (RMSD) allowed us to determine whether the distribution of the scattered atoms was Maxwellian or not. We found that the shape of the functions representing the angular distributions of the scattered Ar atoms could be determined using the ratio of the RMSD of an angle (azimuthal or polar) of the scattered beam to the RMSD of a uniform distribution. The distribution of the azimuthal angle of the scattered atoms was found to be uniform regardless of the incident's kinetic energy, when the incident of the beam on the surface was normal.
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.
Identification of hydrological model parameter variation using ensemble Kalman filter
NASA Astrophysics Data System (ADS)
Deng, Chao; Liu, Pan; Guo, Shenglian; Li, Zejun; Wang, Dingbao
2016-12-01
Hydrological model parameters play an important role in the ability of model prediction. In a stationary context, parameters of hydrological models are treated as constants; however, model parameters may vary with time under climate change and anthropogenic activities. The technique of ensemble Kalman filter (EnKF) is proposed to identify the temporal variation of parameters for a two-parameter monthly water balance model (TWBM) by assimilating the runoff observations. Through a synthetic experiment, the proposed method is evaluated with time-invariant (i.e., constant) parameters and different types of parameter variations, including trend, abrupt change and periodicity. Various levels of observation uncertainty are designed to examine the performance of the EnKF. The results show that the EnKF can successfully capture the temporal variations of the model parameters. The application to the Wudinghe basin shows that the water storage capacity (SC) of the TWBM model has an apparent increasing trend during the period from 1958 to 2000. The identified temporal variation of SC is explained by land use and land cover changes due to soil and water conservation measures. In contrast, the application to the Tongtianhe basin shows that the estimated SC has no significant variation during the simulation period of 1982-2013, corresponding to the relatively stationary catchment properties. The evapotranspiration parameter (C) has temporal variations while no obvious change patterns exist. The proposed method provides an effective tool for quantifying the temporal variations of the model parameters, thereby improving the accuracy and reliability of model simulations and forecasts.
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.
Universally sloppy parameter sensitivities in systems biology models.
Gutenkunst, Ryan N; Waterfall, Joshua J; Casey, Fergal P; Brown, Kevin S; Myers, Christopher R; Sethna, James P
2007-10-01
Quantitative computational models play an increasingly important role in modern biology. Such models typically involve many free parameters, and assigning their values is often a substantial obstacle to model development. Directly measuring in vivo biochemical parameters is difficult, and collectively fitting them to other experimental data often yields large parameter uncertainties. Nevertheless, in earlier work we showed in a growth-factor-signaling model that collective fitting could yield well-constrained predictions, even when it left individual parameters very poorly constrained. We also showed that the model had a "sloppy" spectrum of parameter sensitivities, with eigenvalues roughly evenly distributed over many decades. Here we use a collection of models from the literature to test whether such sloppy spectra are common in systems biology. Strikingly, we find that every model we examine has a sloppy spectrum of sensitivities. We also test several consequences of this sloppiness for building predictive models. In particular, sloppiness suggests that collective fits to even large amounts of ideal time-series data will often leave many parameters poorly constrained. Tests over our model collection are consistent with this suggestion. This difficulty with collective fits may seem to argue for direct parameter measurements, but sloppiness also implies that such measurements must be formidably precise and complete to usefully constrain many model predictions. We confirm this implication in our growth-factor-signaling model. Our results suggest that sloppy sensitivity spectra are universal in systems biology models. The prevalence of sloppiness highlights the power of collective fits and suggests that modelers should focus on predictions rather than on parameters.
Observation of antiferromagnetic correlations in the Hubbard model with ultracold atoms
NASA Astrophysics Data System (ADS)
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.
2015-03-01
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
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.
The definition of hydrologic model parameters using remote sensing techniques
NASA Technical Reports Server (NTRS)
Ragan, R. M.; Salomonson, V. V.
1978-01-01
The reported investigation is concerned with the use of Landsat remote sensing to define input parameters for an array of hydrologic models which are used to synthesize streamflow and water quality parameters in the planning or management process. The ground truth sampling and problems involved in translating the remotely sensed information into hydrologic model parameters are discussed. Questions related to the modification of existing models for compatibility with remote sensing capabilities are also examined. It is shown that the input parameters of many models are presently overdefined in terms of the sensitivity and accuracy of the model. When this overdefinition is recognized many of the models currently considered to be incompatible with remote sensing capabilities can be modified to make possible use with sensors having rather low resolutions.
State and parameter estimation for canonic models of neural oscillators.
Tyukin, Ivan; Steur, Erik; Nijmeijer, Henk; Fairhurst, David; Song, Inseon; Semyanov, Alexey; Van Leeuwen, Cees
2010-06-01
We consider the problem of how to recover the state and parameter values of typical model neurons, such as Hindmarsh-Rose, FitzHugh-Nagumo, Morris-Lecar, from in-vitro measurements of membrane potentials. In control theory, in terms of observer design, model neurons qualify as locally observable. However, unlike most models traditionally addressed in control theory, no parameter-independent diffeomorphism exists, such that the original model equations can be transformed into adaptive canonic observer form. For a large class of model neurons, however, state and parameter reconstruction is possible nevertheless. We propose a method which, subject to mild conditions on the richness of the measured signal, allows model parameters and state variables to be reconstructed up to an equivalence class.
Evaluation of the storage function model parameter characteristics
NASA Astrophysics Data System (ADS)
Sugiyama, Hironobu; Kadoya, Mutsumi; Nagai, Akihiro; Lansey, Kevin
1997-04-01
The storage function hydrograph model is one of the most commonly used models for flood runoff analysis in Japan. This paper studies the generality of the approach and its application to Japanese basins. Through a comparison of the basic equations for the models, the storage function model parameters, K, P, and T1, are shown to be related to the terms, k and p, in the kinematic wave model. This analysis showed that P and p are identical and K and T1 can be related to k, the basin area and its land use. To apply the storage function model throughout Japan, regional parameter relationships for K and T1 were developed for different land-use conditions using data from 22 watersheds and 91 flood events. These relationships combine the kinematic wave parameters with general topographic information using Hack's Law. The sensitivity of the parameters and their physical significance are also described.
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.
Martinez, G T; Rosenauer, A; De Backer, A; Verbeeck, J; Van Aert, S
2014-02-01
High angle annular dark field scanning transmission electron microscopy (HAADF STEM) images provide sample information which is sensitive to the chemical composition. The image intensities indeed scale with the mean atomic number Z. To some extent, chemically different atomic column types can therefore be visually distinguished. However, in order to quantify the atomic column composition with high accuracy and precision, model-based methods are necessary. Therefore, an empirical incoherent parametric imaging model can be used of which the unknown parameters are determined using statistical parameter estimation theory (Van Aert et al., 2009, [1]). In this paper, it will be shown how this method can be combined with frozen lattice multislice simulations in order to evolve from a relative toward an absolute quantification of the composition of single atomic columns with mixed atom types. Furthermore, the validity of the model assumptions are explored and discussed.
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.
Inverse estimation of parameters for an estuarine eutrophication model
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.
Beyond modeling: all-atom olfactory receptor model simulations.
Lai, Peter C; Crasto, Chiquito J
2012-01-01
Olfactory receptors (ORs) are a type of GTP-binding protein-coupled receptor (GPCR). These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level beyond inferences that are drawn merely from static docking. Here we have shown the specific advantages of simulating the dynamic environment associated with OR-odorant interactions. We present a rigorous protocol which ranges from the creation of a computationally derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.
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.
Absolute rate parameters for the reaction of ground state atomic oxygen with carbonyl sulfide
NASA Technical Reports Server (NTRS)
Klemm, R. B.; Stief, L. J.
1974-01-01
The rate parameters for the reaction of O(3P) with carbonyl sulfide, O(3P) + OCS yields CO + SO, have been determined directly by monitoring O(3P) using the flash photolysis-resonance fluorescence technique. The value for reaction rate was measured over a temperature range of 263-502 K and the data were fitted to an Arrhenius expression with good linearity. A comparison of the present results with those from previous studies of this reaction is also presented.
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.
Four-component united-atom model of bitumen.
Hansen, J S; Lemarchand, Claire A; Nielsen, Erik; Dyre, Jeppe C; Schrøder, Thomas
2013-03-07
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.
Model and Parameter Discretization Impacts on Estimated ASR Recovery Efficiency
NASA Astrophysics Data System (ADS)
Forghani, A.; Peralta, R. C.
2015-12-01
We contrast computed recovery efficiency of one Aquifer Storage and Recovery (ASR) well using several modeling situations. Test situations differ in employed finite difference grid discretization, hydraulic conductivity, and storativity. We employ a 7-layer regional groundwater model calibrated for Salt Lake Valley. Since the regional model grid is too coarse for ASR analysis, we prepare two local models with significantly smaller discretization capable of analyzing ASR recovery efficiency. Some addressed situations employ parameters interpolated from the coarse valley model. Other situations employ parameters derived from nearby well logs or pumping tests. The intent of the evaluations and subsequent sensitivity analysis is to show how significantly the employed discretization and aquifer parameters affect estimated recovery efficiency. Most of previous studies to evaluate ASR recovery efficiency only consider hypothetical uniform specified boundary heads and gradient assuming homogeneous aquifer parameters. The well is part of the Jordan Valley Water Conservancy District (JVWCD) ASR system, that lies within Salt Lake Valley.
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
A dimensionless parameter model for arc welding processes
Fuerschbach, P.W.
1994-12-31
A dimensionless parameter model previously developed for C0{sub 2} laser beam welding has been shown to be applicable to GTAW and PAW autogenous arc welding processes. The model facilitates estimates of weld size, power, and speed based on knowledge of the material`s thermal properties. The dimensionless parameters can also be used to estimate the melting efficiency, which eases development of weld schedules with lower heat input to the weldment. The mathematical relationship between the dimensionless parameters in the model has been shown to be dependent on the heat flow geometry in the weldment.
Estimation of the input parameters in the Feller neuronal model
NASA Astrophysics Data System (ADS)
Ditlevsen, Susanne; Lansky, Petr
2006-06-01
The stochastic Feller neuronal model is studied, and estimators of the model input parameters, depending on the firing regime of the process, are derived. Closed expressions for the first two moments of functionals of the first-passage time (FTP) through a constant boundary in the suprathreshold regime are derived, which are used to calculate moment estimators. In the subthreshold regime, the exponentiality of the FTP is utilized to characterize the input parameters. The methods are illustrated on simulated data. Finally, approximations of the first-passage-time moments are suggested, and biological interpretations and comparisons of the parameters in the Feller and the Ornstein-Uhlenbeck models are discussed.
Rate parameters for the reaction of atomic hydrogen with dimethyl ether and dimethyl sulfide
NASA Astrophysics Data System (ADS)
Lee, J. H.; Machen, R. C.; Nava, D. F.; Stief, L. J.
1981-03-01
Absolute rate constants for the reaction of atomic hydrogen with dimethyl ether (DME) and dimethyl sulfide (DMS) were obtained using the flash photolysis-resonance fluorescence technique. Under conditions where secondary reactions are avoided, rate constants for the H+DME reaction over the temperature range 273-426 K are well represented by the Arrhenius expression k1=(4.38±0.59)×10-12 exp(-1956±43/T) cm3 molecule-1 s-1. The corresponding Arrhenius expression for the H+DMS reaction over the temperature range 212-500 K is k2=(1.30±0.43)×10-11exp(-1118±81/T) cm3 molecule-1 s-1. The Arrhenius plot for k2 shows signs of curvature, however, and separate Arrhenius expressions are derived for the data above and below room temperature. These results are discussed and comparisons are made with previous determinations which employed flow discharge and product analysis techniques.
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
Field measurements and neural network modeling of water quality parameters
NASA Astrophysics Data System (ADS)
Qishlaqi, Afishin; Kordian, Sediqeh; Parsaie, Abbas
2017-01-01
Rivers are one of the main resources for water supplying the agricultural, industrial, and urban use; therefore, unremitting surveying the quality of them is necessary. Recently, artificial neural networks have been proposed as a powerful tool for modeling and predicting the water quality parameters in natural streams. In this paper, to predict water quality parameters of Tireh River located at South West of Iran, a multilayer neural network model (MLP) was developed. The T.D.S, Ec, pH, HCO3, Cl, Na, So4, Mg, and Ca as main parameters of water quality parameters were measured and predicted using the MLP model. The architecture of the proposed MLP model included two hidden layers that at the first and second hidden layers, eight and six neurons were considered. The tangent sigmoid and pure-line functions were selected as transfer function for the neurons in hidden and output layers, respectively. The results showed that the MLP model has suitable performance to predict water quality parameters of Tireh River. For assessing the performance of the MLP model in the water quality prediction along the studied area, in addition to existing sampling stations, another 14 stations along were considered by authors. Evaluating the performance of developed MLP model to map relation between the water quality parameters along the studied area showed that it has suitable accuracy and minimum correlation between the results of MLP model and measured data was 0.85.
Beyond Modeling: All-Atom Olfactory Receptor Model Simulations
Lai, Peter C.; Crasto, Chiquito J.
2012-01-01
Olfactory receptors (ORs) are a type of GTP-binding protein-coupled receptor (GPCR). These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level beyond inferences that are drawn merely from static docking. Here we have shown the specific advantages of simulating the dynamic environment associated with OR-odorant interactions. We present a rigorous protocol which ranges from the creation of a computationally derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs. PMID:22563330
Predicting hydrophobic solvation by molecular simulation: 1. Testing united-atom alkane models.
Jorge, Miguel; Garrido, Nuno M; Simões, Carlos J V; Silva, Cândida G; Brito, Rui M M
2017-03-05
We present a systematic test of the performance of three popular united-atom force fields-OPLS-UA, GROMOS and TraPPE-at predicting hydrophobic solvation, more precisely at describing the solvation of alkanes in alkanes. Gibbs free energies of solvation were calculated for 52 solute/solvent pairs from Molecular Dynamics simulations and thermodynamic integration making use of the IBERCIVIS volunteer computing platform. Our results show that all force fields yield good predictions when both solute and solvent are small linear or branched alkanes (up to pentane). However, as the size of the alkanes increases, all models tend to increasingly deviate from experimental data in a systematic fashion. Furthermore, our results confirm that specific interaction parameters for cyclic alkanes in the united-atom representation are required to account for the additional excluded volume within the ring. Overall, the TraPPE model performs best for all alkanes, but systematically underpredicts the magnitude of solvation free energies by about 6% (RMSD of 1.2 kJ/mol). Conversely, both GROMOS and OPLS-UA systematically overpredict solvation free energies (by ∼13% and 15%, respectively). The systematic trends suggest that all models can be improved by a slight adjustment of their Lennard-Jones parameters. © 2016 Wiley Periodicals, Inc.
Modeling a semiconductor laser with an intracavity atomic absorber
Masoller, C.; Vilaseca, R.; Oria, M.
2009-07-15
The dynamics of a semiconductor laser with an intracavity atomic absorber is studied numerically. The study is motivated by the experiments of Barbosa et al. [Opt. Lett. 32, 1869 (2007)], using a semiconductor junction as an active medium, with its output face being antireflection coated, and a cell containing cesium vapor placed in a cavity that was closed by a diffraction grating (DG). The DG allowed scanning the lasing frequency across the D{sub 2} line in the Cs spectrum, and different regimes such as frequency bistability or dynamic instability were observed depending on the operating conditions. Here we propose a rate-equation model that takes into account the dispersive losses and the dispersive refractive index change in the laser cavity caused by the presence of the Cs vapor cell. These effects are described through a modification of the complex susceptibility. The numerical results are found to be in qualitative good agreement with some of the observations; however, some discrepancies are also noticed, which can be attributed to multi-longitudinal-mode emission in the experiments. The simulations clearly show the relevant role of the Lamb dips and crossover resonances, which arise on top of the Doppler-broadened D{sub 2} line in the Cs spectrum, and are due to the forward and backward intracavity fields interacting resonantly with the Cs atoms. When the laser frequency is locked in a dip, a reduction in the frequency noise and of the intensity noise is demonstrated.
Algorithms and physical parameters involved in the calculation of model stellar atmospheres
NASA Astrophysics Data System (ADS)
Merlo, D. C.
This contribution summarizes the Doctoral Thesis presented at Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba for the degree of PhD in Astronomy. We analyze some algorithms and physical parameters involved in the calculation of model stellar atmospheres, such as atomic partition functions, functional relations connecting gaseous and electronic pressure, molecular formation, temperature distribution, chemical compositions, Gaunt factors, atomic cross-sections and scattering sources, as well as computational codes for calculating models. Special attention is paid to the integration of hydrostatic equation. We compare our results with those obtained by other authors, finding reasonable agreement. We make efforts on the implementation of methods that modify the originally adopted temperature distribution in the atmosphere, in order to obtain constant energy flux throughout. We find limitations and we correct numerical instabilities. We integrate the transfer equation solving directly the integral equation involving the source function. As a by-product, we calculate updated atomic partition functions of the light elements. Also, we discuss and enumerate carefully selected formulae for the monochromatic absorption and dispersion of some atomic and molecular species. Finally, we obtain a flexible code to calculate model stellar atmospheres.
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.
NASA Astrophysics Data System (ADS)
Farchioni, Riccardo; Grosso, Giuseppe; Parravicini, Giuseppe Pastori
2012-04-01
By means of a tight-binding model we study the electronic and transport properties of a one-dimensional system with short-range spatially correlated disorder composed by a periodic chain functionalized by a random distribution of side-attached atoms with enegies EA or EB assigned in pairs as in the random dimer model. The attached atoms are spatially distributed so as to make the original periodic chain a random binary dimer model alloy with energy-dependent on-site parameters. We first consider the case of a single atom and of a couple of atoms, with the same site energy, side-attached to consecutive chain sites. In the case of a couple of attached atoms we evidence significative differences in the local density of states with respect to the case of a single side-attached atom; moreover we find the presence of two transmitting states instead of a single one as it happens in the case of a single substitutional dimer in the chain. We then address the case in which each chain site is decorated by an attached atom as specified above. After a decimation-renormalization procedure we are led to a random binary dimer system with energy-dependent site parameters. We study the localization properties of this system by evaluating the Lyapunov coefficient; we find for it the existence of four delocalized states in the spectrum instead of the two found for embedded random dimers. The Lyapunov coefficient as a function of the electron Fermi energy shows a quite complex behavior with zeros, relative minima, and maxima; their energy positions and heights depend on the site parameters and the coupling interaction of the attached atoms. The analysis of the average transmittivity of finite samples allows us also to show the effects of the competition between the strong localization induced by the presence of the attached atoms and the delocalization of the states due to the short-range order in the distribution of their energy. We show that it is possible to individuate specific
Estimating winter wheat phenological parameters: Implications for crop modeling
Technology Transfer Automated Retrieval System (TEKTRAN)
Crop parameters, such as the timing of developmental events, are critical for accurate simulation results in crop simulation models, yet uncertainty often exists in determining the parameters. Factors contributing to the uncertainty include: a) sources of variation within a plant (i.e., within diffe...
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.
Analysis of the Second Model Parameter Estimation Experiment Workshop Results
NASA Astrophysics Data System (ADS)
Duan, Q.; Schaake, J.; Koren, V.; Mitchell, K.; Lohmann, D.
2002-05-01
The goal of Model Parameter Estimation Experiment (MOPEX) is to investigate techniques for the a priori parameter estimation for land surface parameterization schemes of atmospheric models and for hydrologic models. A comprehensive database has been developed which contains historical hydrometeorologic time series data and land surface characteristics data for 435 basins in the United States and many international basins. A number of international MOPEX workshops have been convened or planned for MOPEX participants to share their parameter estimation experience. The Second International MOPEX Workshop is held in Tucson, Arizona, April 8-10, 2002. This paper presents the MOPEX goal/objectives and science strategy. Results from our participation in developing and testing of the a priori parameter estimation procedures for the National Weather Service (NWS) Sacramento Soil Moisture Accounting (SAC-SMA) model, the Simple Water Balance (SWB) model, and the National Center for Environmental Prediction Center (NCEP) NOAH Land Surface Model (NOAH LSM) are highlighted. The test results will include model simulations using both a priori parameters and calibrated parameters for 12 basins selected for the Tucson MOPEX Workshop.
Effect of Noise in the Three-Parameter Logistic Model.
ERIC Educational Resources Information Center
Samejima, Fumiko
In a preceding research report, ONR/RR-82-1 (Information Loss Caused by Noise in Models for Dichotomous Items), observations were made on the effect of noise accommodated in different types of models on the dichotomous response level. In the present paper, focus is put upon the three-parameter logistic model, which is widely used among…
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,…
Lumped Parameter Model (LPM) for Light-Duty Vehicles
EPA’s Lumped Parameter Model (LPM) is a free, desktop computer application that estimates the effectiveness (CO2 Reduction) of various technology combinations or “packages,” in a manner that accounts for synergies between technologies.
Online parameter estimation for surgical needle steering model.
Yan, Kai Guo; Podder, Tarun; Xiao, Di; Yu, Yan; Liu, Tien-I; Ling, Keck Voon; Ng, Wan Sing
2006-01-01
Estimation of the system parameters, given noisy input/output data, is a major field in control and signal processing. Many different estimation methods have been proposed in recent years. Among various methods, Extended Kalman Filtering (EKF) is very useful for estimating the parameters of a nonlinear and time-varying system. Moreover, it can remove the effects of noises to achieve significantly improved results. Our task here is to estimate the coefficients in a spring-beam-damper needle steering model. This kind of spring-damper model has been adopted by many researchers in studying the tissue deformation. One difficulty in using such model is to estimate the spring and damper coefficients. Here, we proposed an online parameter estimator using EKF to solve this problem. The detailed design is presented in this paper. Computer simulations and physical experiments have revealed that the simulator can estimate the parameters accurately with fast convergent speed and improve the model efficacy.
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.
Uncertainty in dual permeability model parameters for structured soils
NASA Astrophysics Data System (ADS)
Arora, B.; Mohanty, B. P.; McGuire, J. T.
2012-01-01
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.
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.
Atomic scale modelling of hexagonal structured metallic fission product alloys.
Middleburgh, S C; King, D M; Lumpkin, G R
2015-04-01
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.
Atomic scale modelling of hexagonal structured metallic fission product alloys
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
Experimental modelling of material interfaces with ultracold atoms
NASA Astrophysics Data System (ADS)
Corcovilos, Theodore A.; Brooke, Robert W. A.; Gillis, Julie; Ruggiero, Anthony C.; Tiber, Gage D.; Zaccagnini, Christopher A.
2014-05-01
We present a design for a new experimental apparatus for studying the physics of junctions using ultracold potassium atoms (K-39 and K-40). Junctions will be modeled using holographically projected 2D optical potentials. These potentials can be engineered to contain arbitrary features such as junctions between dissimilar lattices or the intentional insertion of defects. Long-term investigation goals include edge states, scattering at defects, and quantum depletion at junctions. In this poster we show our overall apparatus design and our progress in building experimental subsystems including the vacuum system, extended cavity diode lasers, digital temperature and current control circuits for the lasers, and the saturated absorption spectroscopy system. Funding provided by the Bayer School of Natural and Environmental.
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.
Agricultural and Environmental Input Parameters for the Biosphere Model
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.
Combined Estimation of Hydrogeologic Conceptual Model and Parameter Uncertainty
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
Parameter Estimation and Model Selection in Computational Biology
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
SPOTting Model Parameters Using a Ready-Made Python Package.
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.
SPOTting Model Parameters Using a Ready-Made Python Package
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
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.
Parameter Transferability Across Spatial and Temporal Resolutions in Hydrological Modelling
NASA Astrophysics Data System (ADS)
Melsen, L. A.; Teuling, R.; Torfs, P. J.; Zappa, M.; Mizukami, N.; Clark, M. P.; Uijlenhoet, R.
2015-12-01
Improvements in computational power and data availability provided new opportunities for hydrological modeling. The increased complexity of hydrological models, however, also leads to time consuming optimization procedures. Moreover, observations are still required to calibrate the model. Both to decrease calculation time of the optimization and to be able to apply the model in poorly gauged basins, many studies have focused on transferability of parameters. We adopted a probabilistic approach to systematically investigate parameter transferability across both temporal and spatial resolution. A Variable Infiltration Capacity model for the Thur basin (1703km2, Switzerland) was set-up and run at four different spatial resolutions (1x1, 5x5, 10x10km, lumped) and three different temporal resolutions (hourly, daily, monthly). Three objective functions were used to evaluate the model: Kling-Gupta Efficiency (KGE(Q)), Nash-Sutcliffe Efficiency (NSE(Q)) and NSE(logQ). We used a Hierarchical Latin Hypercube Sample (Vorechovsky, 2014) to efficiently sample the most sensitive parameters. The model was run 3150 times and the best 1% of the runs was selected as behavioral. The overlap in selected behavioral sets for different spatial and temporal resolutions was used as indicators for parameter transferability. There was a large overlap in selected sets for the different spatial resolutions, implying that parameters were to a large extent transferable across spatial resolutions. The temporal resolution, however, had a larger impact on the parameters; it significantly affected the parameter distributions for at least four out of seven parameters. The parameter values for the monthly time step were found to be substantially different from those for daily and hourly time steps. This suggests that the output from models which are calibrated on a monthly time step, cannot be interpreted or analysed on an hourly or daily time step. It was also shown that the selected objective
Improved input parameters for diffusion models of skin absorption.
Hansen, Steffi; Lehr, Claus-Michael; Schaefer, Ulrich F
2013-02-01
To use a diffusion model for predicting skin absorption requires accurate estimates of input parameters on model geometry, affinity and transport characteristics. This review summarizes methods to obtain input parameters for diffusion models of skin absorption focusing on partition and diffusion coefficients. These include experimental methods, extrapolation approaches, and correlations that relate partition and diffusion coefficients to tabulated physico-chemical solute properties. Exhaustive databases on lipid-water and corneocyte protein-water partition coefficients are presented and analyzed to provide improved approximations to estimate lipid-water and corneocyte protein-water partition coefficients. The most commonly used estimates of lipid and corneocyte diffusion coefficients are also reviewed. In order to improve modeling of skin absorption in the future diffusion models should include the vertical stratum corneum heterogeneity, slow equilibration processes, the absorption from complex non-aqueous formulations, and an improved representation of dermal absorption processes. This will require input parameters for which no suitable estimates are yet available.
A six-parameter Iwan model and its application
NASA Astrophysics Data System (ADS)
Li, Yikun; Hao, Zhiming
2016-02-01
Iwan model is a practical tool to describe the constitutive behaviors of joints. In this paper, a six-parameter Iwan model based on a truncated power-law distribution with two Dirac delta functions is proposed, which gives a more comprehensive description of joints than the previous Iwan models. Its analytical expressions including backbone curve, unloading curves and energy dissipation are deduced. Parameter identification procedures and the discretization method are also provided. A model application based on Segalman et al.'s experiment works with bolted joints is carried out. Simulation effects of different numbers of Jenkins elements are discussed. The results indicate that the six-parameter Iwan model can be used to accurately reproduce the experimental phenomena of joints.
Behaviour of the cosmological model with variable deceleration parameter
NASA Astrophysics Data System (ADS)
Tiwari, R. K.; Beesham, A.; Shukla, B. K.
2016-12-01
We consider the Bianchi type-VI0 massive string universe with decaying cosmological constant Λ. To solve Einstein's field equations, we assume that the shear scalar is proportional to the expansion scalar and that the deceleration parameter q is a linear function of the Hubble parameter H, i.e., q=α +β H, which yields the scale factor a = e^{1/β√{2β t+k1}}. The model expands exponentially with cosmic time t. The value of the cosmological constant Λ is small and positive. Also, we discuss physical parameters as well as the jerk parameter j, which predict that the universe in this model originates as in the Λ CDM model.
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.
Scrape-off layer modeling with kinetic or diffusion description of charge-exchange atoms
NASA Astrophysics Data System (ADS)
Tokar, M. Z.
2016-12-01
Hydrogen isotope atoms, generated by charge-exchange (c-x) of neutral particles recycling from the first wall of a fusion reactor, are described either kinetically or in a diffusion approximation. In a one-dimensional (1-D) geometry, kinetic calculations are accelerated enormously by applying an approximate pass method for the assessment of integrals in the velocity space. This permits to perform an exhaustive comparison of calculations done with both approaches. The diffusion approximation is deduced directly from the velocity distribution function of c-x atoms in the limit of charge-exchanges with ions occurring much more frequently than ionization by electrons. The profiles across the flux surfaces of the plasma parameters averaged along the main part of the scrape-off layer (SOL), beyond the X-point and divertor regions, are calculated from the one-dimensional equations where parallel flows of charged particles and energy towards the divertor are taken into account as additional loss terms. It is demonstrated that the heat losses can be firmly estimated from the SOL averaged parameters only; for the particle loss the conditions in the divertor are of importance and the sensitivity of the results to the so-called "divertor impact factor" is investigated. The coupled 1-D models for neutral and charged species, with c-x atoms described either kinetically or in the diffusion approximation, are applied to assess the SOL conditions in a fusion reactor, with the input parameters from the European DEMO project. It is shown that the diffusion approximation provides practically the same profiles across the flux surfaces for the plasma density, electron, and ion temperatures, as those obtained with the kinetic description for c-x atoms. The main difference between the two approaches is observed in the characteristics of these species themselves. In particular, their energy flux onto the wall is underestimated in calculations with the diffusion approximation by 20 % - 30
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.
Parameter Estimation for Groundwater Models under Uncertain Irrigation Data.
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.
Parameters of cosmological models and recent astronomical observations
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.
Parameters of cosmological models and recent astronomical observations
NASA Astrophysics Data System (ADS)
Sharov, G. S.; Vorontsova, E. G.
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: H0=70.262±0.319 km -1Mp -1, Ωm=0.276-0.008+0.009, ΩΛ=0.769±0.029, Ωk=-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.
Environmental Transport Input Parameters for the Biosphere Model
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]).
Inhalation Exposure Input Parameters for the Biosphere Model
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.
NASA Astrophysics Data System (ADS)
Löbling, L.
2017-03-01
Aluminum (Al) nucleosynthesis takes place during the asymptotic-giant-branch (AGB) phase of stellar evolution. Al abundance determinations in hot white dwarf stars provide constraints to understand this process. Precise abundance measurements require advanced non-local thermodynamic stellar-atmosphere models and reliable atomic data. In the framework of the German Astrophysical Virtual Observatory (GAVO), the Tübingen Model-Atom Database (TMAD) contains ready-to- use model atoms for elements from hydrogen to barium. A revised, elaborated Al model atom has recently been added. We present preliminary stellar-atmosphere models and emergent Al line spectra for the hot white dwarfs G191–B2B and RE 0503–289.
Parameter uncertainty analysis of a biokinetic model of caesium
Li, W. B.; Klein, W.; Blanchardon, Eric; Puncher, M; Leggett, Richard Wayne; Oeh, U.; Breustedt, B.; Nosske, Dietmar; Lopez, M.
2014-04-17
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.
Parameter uncertainty analysis of a biokinetic model of caesium.
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.
Parameter uncertainty analysis of a biokinetic model of caesium
Li, W. B.; Klein, W.; Blanchardon, Eric; ...
2014-04-17
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 atmore » 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.« less
On two-parameter models of photon cross sections: application to dual-energy CT imaging.
Williamson, Jeffrey F; Li, Sicong; Devic, Slobodan; Whiting, Bruce R; Lerma, Fritz A
2006-11-01
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.
Environmental Transport Input Parameters for the Biosphere Model
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
From deep TLS validation to ensembles of atomic models built from elemental motions
Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; ...
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
From deep TLS validation to ensembles of atomic models built from elemental motions
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.
Deng, Zhang; He, Wenjie; Duan, Chenlong; Chen, Rong; Shan, Bin
2016-01-15
Spatial atomic layer deposition (SALD) is a promising technology with the aim of combining the advantages of excellent uniformity and conformity of temporal atomic layer deposition (ALD), and an industrial scalable and continuous process. In this manuscript, an experimental and numerical combined model of atmospheric SALD system is presented. To establish the connection between the process parameters and the growth efficiency, a quantitative model on reactant isolation, throughput, and precursor utilization is performed based on the separation gas flow rate, carrier gas flow rate, and precursor mass fraction. The simulation results based on this model show an inverse relation between the precursor usage and the carrier gas flow rate. With the constant carrier gas flow, the relationship of precursor usage and precursor mass fraction follows monotonic function. The precursor concentration, regardless of gas velocity, is the determinant factor of the minimal residual time. The narrow gap between precursor injecting heads and the substrate surface in general SALD system leads to a low Péclet number. In this situation, the gas diffusion act as a leading role in the precursor transport in the small gap rather than the convection. Fluid kinetics from the numerical model is independent of the specific structure, which is instructive for the SALD geometry design as well as its process optimization.
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.
Identification of Neurofuzzy models using GTLS parameter estimation.
Jakubek, Stefan; Hametner, Christoph
2009-10-01
In this paper, nonlinear system identification utilizing generalized total least squares (GTLS) methodologies in neurofuzzy systems is addressed. The problem involved with the estimation of the local model parameters of neurofuzzy networks is the presence of noise in measured data. When some or all input channels are subject to noise, the GTLS algorithm yields consistent parameter estimates. In addition to the estimation of the parameters, the main challenge in the design of these local model networks is the determination of the region of validity for the local models. The method presented in this paper is based on an expectation-maximization algorithm that uses a residual from the GTLS parameter estimation for proper partitioning. The performance of the resulting nonlinear model with local parameters estimated by weighted GTLS is a product both of the parameter estimation itself and the associated residual used for the partitioning process. The applicability and benefits of the proposed algorithm are demonstrated by means of illustrative examples and an automotive application.
Hubble Expansion Parameter in a New Model of Dark Energy
NASA Astrophysics Data System (ADS)
Saadat, Hassan
2012-01-01
In this study, we consider new model of dark energy based on Taylor expansion of its density and calculate the Hubble expansion parameter for various parameterizations of equation of state. This model is useful to probe a possible evolving of dark energy component in comparison with current observational data.
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…
Multiple Model Parameter Adaptive Control for In-Flight Simulation.
1988-03-01
dynamics of an aircraft. The plant is control- lable by a proportional-plus-integral ( PI ) control law. This section describes two methods of calculating...adaptive model-following PI control law [20-24]. The control law bases its control gains upon the parameters of a linear difference equation model which
Dynamic Factor Analysis Models with Time-Varying Parameters
ERIC Educational Resources Information Center
Chow, Sy-Miin; Zu, Jiyun; Shifren, Kim; Zhang, Guangjian
2011-01-01
Dynamic factor analysis models with time-varying parameters offer a valuable tool for evaluating multivariate time series data with time-varying dynamics and/or measurement properties. We use the Dynamic Model of Activation proposed by Zautra and colleagues (Zautra, Potter, & Reich, 1997) as a motivating example to construct a dynamic factor…
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
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…
Bayesian methods for characterizing unknown parameters of material models
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
Bayesian methods for characterizing unknown parameters of material models
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 to characterize unknown parameters of material properties for laser welds from measurements of peak forces sustained by these welds.
Soil-related Input Parameters for the Biosphere Model
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
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.
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
Parameter Estimation for Single Diode Models of Photovoltaic Modules
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.
The parameter landscape of a mammalian circadian clock model
NASA Astrophysics Data System (ADS)
Jolley, Craig; Ueda, Hiroki
2013-03-01
In mammals, an intricate system of feedback loops enables autonomous, robust oscillations synchronized with the daily light/dark cycle. Based on recent experimental evidence, we have developed a simplified dynamical model and parameterized it by compiling experimental data on the amplitude, phase, and average baseline of clock gene oscillations. Rather than identifying a single ``optimal'' parameter set, we used Monte Carlo sampling to explore the fitting landscape. The resulting ensemble of model parameter sets is highly anisotropic, with very large variances along some (non-trivial) linear combinations of parameters and very small variances along others. This suggests that our model exhibits ``sloppy'' features that have previously been identified in various multi-parameter fitting problems. We will discuss the implications of this model fitting behavior for the reliability of both individual parameter estimates and systems-level predictions of oscillator characteristics, as well as the impact of experimental constraints. The results of this study are likely to be important both for improved understanding of the mammalian circadian oscillator and as a test case for more general questions about the features of systems biology models.
Evaluation of Personnel Parameters in Software Cost Estimating Models
2007-11-02
ACAP , 1.42; all other parameters would be set to the nominal value of one. The effort multiplier will be a fixed value if the model uses linear...data. The calculated multiplier values were the 45 Table 8. COSTAR Trials For Multiplier Calculation Run ACAP PCAP PCON APEX PLEX LTEX Effort...impact. Table 9. COCOMO II Personnel Parameters Effort Multipliers Driver Lowest Nominal Highest Analyst Capability ( ACAP ) 1.42 1.00 0.71
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.
Development of a phenomenological model for coal slurry atomization
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.
Parameter identifiability and estimation of HIV/AIDS dynamic models.
Wu, Hulin; Zhu, Haihong; Miao, Hongyu; Perelson, Alan S
2008-04-01
We use a technique from engineering (Xia and Moog, in IEEE Trans. Autom. Contr. 48(2):330-336, 2003; Jeffrey and Xia, in Tan, W.Y., Wu, H. (Eds.), Deterministic and Stochastic Models of AIDS Epidemics and HIV Infections with Intervention, 2005) to investigate the algebraic identifiability of a popular three-dimensional HIV/AIDS dynamic model containing six unknown parameters. We find that not all six parameters in the model can be identified if only the viral load is measured, instead only four parameters and the product of two parameters (N and lambda) are identifiable. We introduce the concepts of an identification function and an identification equation and propose the multiple time point (MTP) method to form the identification function which is an alternative to the previously developed higher-order derivative (HOD) method (Xia and Moog, in IEEE Trans. Autom. Contr. 48(2):330-336, 2003; Jeffrey and Xia, in Tan, W.Y., Wu, H. (Eds.), Deterministic and Stochastic Models of AIDS Epidemics and HIV Infections with Intervention, 2005). We show that the newly proposed MTP method has advantages over the HOD method in the practical implementation. We also discuss the effect of the initial values of state variables on the identifiability of unknown parameters. We conclude that the initial values of output (observable) variables are part of the data that can be used to estimate the unknown parameters, but the identifiability of unknown parameters is not affected by these initial values if the exact initial values are measured with error. These noisy initial values only increase the estimation error of the unknown parameters. However, having the initial values of the latent (unobservable) state variables exactly known may help to identify more parameters. In order to validate the identifiability results, simulation studies are performed to estimate the unknown parameters and initial values from simulated noisy data. We also apply the proposed methods to a clinical data set
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.
Modelling of Atomic Oxygen Visible emissions from Comets
NASA Astrophysics Data System (ADS)
Raghuram, Susarla; Bhardwaj, Anil
Green (5577 Å) and red-doublet (6300, 6364 Å) lines are prompt emissions of metastable oxygen atoms of O((1) S) and O((1) D) respectively, that have been observed in several comets. The observed red-doublet emission intensity is used to estimate the H_{2}O production rate, whereas the green to red-doublet intensity ratio (G/R ratio) has been used to confirm the parent molecule of oxygen lines as H_{2}O. The observed higher G/R ratio values are ascribed to higher CO_{2} and CO relative abundances. A coupled chemistry-emission model is developed to study the production and loss mechanisms of O((1) S) and O((1) D) atoms and the generation of red and green lines in comets. Our model calculations on different comets suggest that the G/R ratio depends not only on photochemistry, but also on the projected area observed for cometary coma, which is a function of the dimension of the slit used and the geocentric distance of the comet. Our calculated mean excess energy in various photodissociation processes show that the high energy photons dissociate CO_{2} and produce O((1) S) with large velocities than that in photodissociation of H_{2}O which is consistent with larger width of green line compared to that of the red-doublet lines observed in several comets The photodissociation of H_{2}O mainly governs the red-doublet emission, whereas CO_{2} plays an important role in controlling the green line emission. The collisional quenching of O((1) S) and O((1) D) can alter the G/R ratio more than that can be due to variation in the CO_{2} and CO relative abundances. The role of CO photodissociation is found to be insignificant in producing green and red-doublet emission lines and consequently in determining the G/R ratio. If a comet has equal composition of CO_{2} and H_{2}O, which happens when comet is at larger heliocentric distances, then ˜50% of red-doublet emission intensity is controlled by the photodissociation of CO_{2}. References: Festou, M.C., & Feldman, P.D., Astron
Control of the SCOLE configuration using distributed parameter models
NASA Astrophysics Data System (ADS)
Hsiao, Min-Hung; Huang, Jen-Kuang
1994-06-01
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.
NASA Astrophysics Data System (ADS)
Derouich, M.
2017-02-01
Simulations of the generation of the atomic polarization is necessary for interpreting the second solar spectrum. For this purpose, it is important to rigorously determine the effects of the isotropic collisions with neutral hydrogen on the atomic polarization of the neutral atoms, ionized atoms and molecules. Our aim is to treat in generality the problem of depolarizing isotropic collisions between singly ionized atoms and neutral hydrogen in its ground state. Using our numerical code, we computed the collisional depolarization rates of the p-levels of ions for large number of values of the effective principal quantum number n* and the Unsöld energy Ep. Then, genetic programming has been utilized to fit the available depolarization rates. As a result, strongly non-linear relationships between the collisional depolarization rates, n* and Ep are obtained, and are shown to reproduce the original data with accuracy clearly better than 10%. These relationships allow quick calculations of the depolarizing collisional rates of any simple ion which is very useful for the solar physics community. In addition, the depolarization rates associated to the complex ions and to the hyperfine levels can be easily derived from our results. In this work we have shown that by using powerful numerical approach and our collisional method, general model giving the depolarization of the ions can be obtained to be exploited for solar applications.
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.
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
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.
Valentin, Jan B; Andreetta, Christian; Boomsma, Wouter; Bottaro, Sandro; Ferkinghoff-Borg, Jesper; Frellsen, Jes; Mardia, Kanti V; Tian, Pengfei; Hamelryck, Thomas
2014-02-01
We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length scale, which concern the dihedral angles in main chain and side chains, respectively. Conceptually, this constitutes a probabilistic and continuous alternative to the use of discrete fragment and rotamer libraries. The local model is combined with a nonlocal model that involves a small number of energy terms according to a physical force field, and some information on the overall secondary structure content. In this initial study we focus on the formulation of the joint model and the evaluation of the use of an energy vector as a descriptor of a protein's nonlocal structure; hence, we derive the parameters of the nonlocal model from the native structure without loss of generality. The local and nonlocal models are combined using the reference ratio method, which is a well-justified probabilistic construction. For evaluation, we use the resulting joint models to predict the structure of four proteins. The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications.
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.
QCD-inspired determination of NJL model parameters
NASA Astrophysics Data System (ADS)
Springer, Paul; Braun, Jens; Rechenberger, Stefan; Rennecke, Fabian
2017-03-01
The QCD phase diagram at finite temperature and density has attracted considerable interest over many decades now, not least because of its relevance for a better understanding of heavy-ion collision experiments. Models provide some insight into the QCD phase structure but usually rely on various parameters. Based on renormalization group arguments, we discuss how the parameters of QCD low-energy models can be determined from the fundamental theory of the strong interaction. We particularly focus on a determination of the temperature dependence of these parameters in this work and comment on the effect of a finite quark chemical potential. We present first results and argue that our findings can be used to improve the predictive power of future model calculations.
Utilizing Soize's Approach to Identify Parameter and Model Uncertainties
Bonney, Matthew S.; Brake, Matthew Robert
2014-10-01
Quantifying uncertainty in model parameters is a challenging task for analysts. Soize has derived a method that is able to characterize both model and parameter uncertainty independently. This method is explained with the assumption that some experimental data is available, and is divided into seven steps. Monte Carlo analyses are performed to select the optimal dispersion variable to match the experimental data. Along with the nominal approach, an alternative distribution can be used along with corrections that can be utilized to expand the scope of this method. This method is one of a very few methods that can quantify uncertainty in the model form independently of the input parameters. Two examples are provided to illustrate the methodology, and example code is provided in the Appendix.
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.
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
Dynamic Factor Analysis Models With Time-Varying Parameters.
Chow, Sy-Miin; Zu, Jiyun; Shifren, Kim; Zhang, Guangjian
2011-04-11
Dynamic factor analysis models with time-varying parameters offer a valuable tool for evaluating multivariate time series data with time-varying dynamics and/or measurement properties. We use the Dynamic Model of Activation proposed by Zautra and colleagues (Zautra, Potter, & Reich, 1997) as a motivating example to construct a dynamic factor model with vector autoregressive relations and time-varying cross-regression parameters at the factor level. Using techniques drawn from the state-space literature, the model was fitted to a set of daily affect data (over 71 days) from 10 participants who had been diagnosed with Parkinson's disease. Our empirical results lend partial support and some potential refinement to the Dynamic Model of Activation with regard to how the time dependencies between positive and negative affects change over time. A simulation study is conducted to examine the performance of the proposed techniques when (a) changes in the time-varying parameters are represented using the true model of change, (b) supposedly time-invariant parameters are represented as time-varying, and
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.
[Parameter uncertainty analysis for urban rainfall runoff modelling].
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.
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.
Estimation of dynamic stability parameters from drop model flight tests
NASA Technical Reports Server (NTRS)
Chambers, J. R.; Iliff, K. W.
1981-01-01
A recent NASA application of a remotely-piloted drop model to studies of the high angle-of-attack and spinning characteristics of a fighter configuration has provided an opportunity to evaluate and develop parameter estimation methods for the complex aerodynamic environment associated with high angles of attack. The paper discusses the overall drop model operation including descriptions of the model, instrumentation, launch and recovery operations, piloting concept, and parameter identification methods used. Static and dynamic stability derivatives were obtained for an angle-of-attack range from -20 deg to 53 deg. The results of the study indicated that the variations of the estimates with angle of attack were consistent for most of the static derivatives, and the effects of configuration modifications to the model (such as nose strakes) were apparent in the static derivative estimates. The dynamic derivatives exhibited greater uncertainty levels than the static derivatives, possibly due to nonlinear aerodynamics, model response characteristics, or additional derivatives.
Estimation of the parameters of ETAS models by Simulated Annealing.
Lombardi, Anna Maria
2015-02-12
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.
Estimation of the parameters of ETAS models by Simulated Annealing
NASA Astrophysics Data System (ADS)
Lombardi, Anna Maria
2015-02-01
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.
Estimation of the parameters of ETAS models by Simulated Annealing
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
Climate change decision-making: Model & parameter uncertainties explored
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.
Inhalation Exposure Input Parameters for the Biosphere Model
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
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.
Generating Effective Models and Parameters for RNA Genetic Circuits.
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.
Chen, Jianhan
2010-09-14
The generalized Born (GB) theory is a prime choice for implicit treatment of solvent that provides a favorable balance between efficiency and accuracy for reliable simulation of protein conformational equilibria. In GB, the dielectric boundary is a key physical property that needs to be properly described. While it is widely accepted that the molecular surface (MS) should provide the most physical description, most existing GB models are based on van der Waals (vdW)-like surfaces for computational simplicity and efficiency. A simple and effective approximation to molecular volume is explored here using atom-centered dielectric functions within the context of a generalized Born model with simple switching (GBSW). The new model, termed GBSW/MS2, is as efficient as the original vdW-like-surface-based GBSW model, but is able to reproduce the Born radii calculated from the "exact" Poisson-Boltzmann theory with a correlation of 0.95. More importantly, examination of the potentials of mean force of hydrogen-bonding and charge-charge interactions demonstrates that GBSW/MS2 correctly captures the first desolvation peaks, a key signature of true MS. Physical parameters including atomic input radii and peptide backbone torsion were subsequently optimized on the basis of solvation free energies of model compounds, potentials of mean force of their interactions, and conformational equilibria of a set of helical and β-hairpin model peptides. The resulting GBSW/MS2 protein force field reasonably recapitulates the structures and stabilities of these model peptides. Several remaining limitations and possible future developments are also discussed.
Important observations and parameters for a salt water intrusion model
Shoemaker, W.B.
2004-01-01
Sensitivity analysis with a density-dependent ground water flow simulator can provide insight and understanding of salt water intrusion calibration problems far beyond what is possible through intuitive analysis alone. Five simple experimental simulations presented here demonstrate this point. Results show that dispersivity is a very important parameter for reproducing a steady-state distribution of hydraulic head, salinity, and flow in the transition zone between fresh water and salt water in a coastal aquifer system. When estimating dispersivity, the following conclusions can be drawn about the data types and locations considered. (1) The "toe" of the transition zone is the most effective location for hydraulic head and salinity observations. (2) Areas near the coastline where submarine ground water discharge occurs are the most effective locations for flow observations. (3) Salinity observations are more effective than hydraulic head observations. (4) The importance of flow observations aligned perpendicular to the shoreline varies dramatically depending on distance seaward from the shoreline. Extreme parameter correlation can prohibit unique estimation of permeability parameters such as hydraulic conductivity and flow parameters such as recharge in a density-dependent ground water flow model when using hydraulic head and salinity observations. Adding flow observations perpendicular to the shoreline in areas where ground water is exchanged with the ocean body can reduce the correlation, potentially resulting in unique estimates of these parameter values. Results are expected to be directly applicable to many complex situations, and have implications for model development whether or not formal optimization methods are used in model calibration.
Modeling precursor diffusion and reaction of atomic layer deposition in porous structures
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.
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.
Improving the Ni I atomic model for solar and stellar atmospheric models
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.
Estimation of growth parameters using a nonlinear mixed Gompertz model.
Wang, Z; Zuidhof, M J
2004-06-01
In order to maximize the utility of simulation models for decision making, accurate estimation of growth parameters and associated variances is crucial. A mixed Gompertz growth model was used to account for between-bird variation and heterogeneous variance. The mixed model had several advantages over the fixed effects model. The mixed model partitioned BW variation into between- and within-bird variation, and the covariance structure assumed with the random effect accounted for part of the BW correlation across ages in the same individual. The amount of residual variance decreased by over 55% with the mixed model. The mixed model reduced estimation biases that resulted from selective sampling. For analysis of longitudinal growth data, the mixed effects growth model is recommended.
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
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.
Prediction of interest rate using CKLS model with stochastic parameters
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.
Coupling of an average-atom model with a collisional-radiative equilibrium model
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.
Assessing Parameter Identifiability in Phylogenetic Models Using Data Cloning
Ponciano, José Miguel; Burleigh, J. Gordon; Braun, Edward L.; Taper, Mark L.
2012-01-01
The success of model-based methods in phylogenetics has motivated much research aimed at generating new, biologically informative models. This new computer-intensive approach to phylogenetics demands validation studies and sound measures of performance. To date there has been little practical guidance available as to when and why the parameters in a particular model can be identified reliably. Here, we illustrate how Data Cloning (DC), a recently developed methodology to compute the maximum likelihood estimates along with their asymptotic variance, can be used to diagnose structural parameter nonidentifiability (NI) and distinguish it from other parameter estimability problems, including when parameters are structurally identifiable, but are not estimable in a given data set (INE), and when parameters are identifiable, and estimable, but only weakly so (WE). The application of the DC theorem uses well-known and widely used Bayesian computational techniques. With the DC approach, practitioners can use Bayesian phylogenetics software to diagnose nonidentifiability. Theoreticians and practitioners alike now have a powerful, yet simple tool to detect nonidentifiability while investigating complex modeling scenarios, where getting closed-form expressions in a probabilistic study is complicated. Furthermore, here we also show how DC can be used as a tool to examine and eliminate the influence of the priors, in particular if the process of prior elicitation is not straightforward. Finally, when applied to phylogenetic inference, DC can be used to study at least two important statistical questions: assessing identifiability of discrete parameters, like the tree topology, and developing efficient sampling methods for computationally expensive posterior densities. PMID:22649181
Classical-field model of the hydrogen atom
NASA Astrophysics Data System (ADS)
Rashkovskiy, Sergey A.
2017-02-01
It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics if instead of considering the electron to be a particle, we consider an electrically charged classical wave field—an "electron wave"—which is held by the electrostatic field of the proton. It is shown that quantum mechanics must be considered not as a theory of particles but as a classical field theory in the spirit of classical electrodynamics. In this case, we are not faced with difficulties in interpreting the results of the theory. In the framework of classical electrodynamics, all of the well-known regularities of the spontaneous emission of the hydrogen atom are obtained, which is usually derived in the framework of quantum electrodynamics. It is shown that there are no discrete states and discrete energy levels of the atom: the energy of the atom and its states change continuously. An explanation of the conventional corpuscular-statistical interpretation of atomic phenomena is given. It is shown that this explanation is only a misinterpretation of continuous deterministic processes. In the framework of classical electrodynamics, the nonlinear Schrödinger equation is obtained, which accounts for the inverse action of self-electromagnetic radiation of the electron wave and completely describes the spontaneous emissions of an atom.
Constraint on Seesaw Model Parameters with Electroweak Vacuum Stability
NASA Astrophysics Data System (ADS)
Okane, H.; Morozumi, T.
2017-03-01
Within the standard model, the electroweak vacuum is metastable. We study how heavy right-handed neutrinos in seesaw model have impact on the stability through their loop effect for the Higgs potential. Requiring the lifetime of the electroweak vacuum is longer than the age of the Universe, the constraint on parameters such as their masses and the strength of the Yukawa couplings is obtained.
Estimation of dynamic stability parameters from drop model flight tests
NASA Technical Reports Server (NTRS)
Chambers, J. R.; Iliff, K. W.
1981-01-01
The overall remotely piloted drop model operation, descriptions, instrumentation, launch and recovery operations, piloting concept, and parameter identification methods are discussed. Static and dynamic stability derivatives were obtained for an angle attack range from -20 deg to 53 deg. It is indicated that the variations of the estimates with angle of attack are consistent for most of the static derivatives, and the effects of configuration modifications to the model were apparent in the static derivative estimates.
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]).
Modeling and simulation of HTS cables for scattering parameter analysis
NASA Astrophysics Data System (ADS)
Bang, Su Sik; Lee, Geon Seok; Kwon, Gu-Young; Lee, Yeong Ho; Chang, Seung Jin; Lee, Chun-Kwon; Sohn, Songho; Park, Kijun; Shin, Yong-June
2016-11-01
Most of modeling and simulation of high temperature superconducting (HTS) cables are inadequate for high frequency analysis since focus of the simulation's frequency is fundamental frequency of the power grid, which does not reflect transient characteristic. However, high frequency analysis is essential process to research the HTS cables transient for protection and diagnosis of the HTS cables. Thus, this paper proposes a new approach for modeling and simulation of HTS cables to derive the scattering parameter (S-parameter), an effective high frequency analysis, for transient wave propagation characteristics in high frequency range. The parameters sweeping method is used to validate the simulation results to the measured data given by a network analyzer (NA). This paper also presents the effects of the cable-to-NA connector in order to minimize the error between the simulated and the measured data under ambient and superconductive conditions. Based on the proposed modeling and simulation technique, S-parameters of long-distance HTS cables can be accurately derived in wide range of frequency. The results of proposed modeling and simulation can yield the characteristics of the HTS cables and will contribute to analyze the HTS cables.
Left-right-symmetric model parameters: Updated bounds
Polak, J.; Zralek, M. )
1992-11-01
Using the available updated experimental data, including the last results from the CERN {ital e}{sup +}{ital e{minus}} collider LEP and improved parity-violation results, we find new constraints on the parameters in the left-right-symmetric model in the case of light right-handed neutrinos.
Consistency of Rasch Model Parameter Estimation: A Simulation Study.
ERIC Educational Resources Information Center
van den Wollenberg, Arnold L.; And Others
1988-01-01
The unconditional--simultaneous--maximum likelihood (UML) estimation procedure for the one-parameter logistic model produces biased estimators. The UML method is inconsistent and is not a good alternative to conditional maximum likelihood method, at least with small numbers of items. The minimum Chi-square estimation procedure produces unbiased…
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
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
Parameter Perturbations with the GFDL Model: Smoothness and Uncertainty
NASA Astrophysics Data System (ADS)
Zamboni, L.; Jacob, R. L.; Neelin, J.; Kotamarthi, V. R.; Held, I.; Zhao, M.; Williams, T. J.; McWilliams, J. C.; Moore, T. L.; Wilde, M.; Nangia, N.
2013-12-01
We found that smoothness characterizes the response of global precipitation to perturbations of 6 parameters related to cloud physics and circulation in 50-year AMIP simulations performed with the GFDL model at 1x1 degree resolution. Specifically, the AGCM depends quadratically to parameters (Fig.1a). Linearization of the derivative of a cost function (the globally averaged squared difference between model and observations; here illustrated for the entrainment rate) up to at least the 2nd order around the standard case (eo=10) proofs necessary for optimization purposes to correctly predict where the optimum value lies (Fig.1b), and reflects the relevance of the non linearity of the response. The linearization also provides indications about desirable changes in the parameters' values for regional optimization, which may be locally different from that of the global average. Uncertainty of precipitation varies from -9 to 6% of the model's standard version and is highest for the ice-fall-speed in stratiform clouds and the entrainment in convective clouds, which are the parameters with the widest range of possible values (Fig.2). The smooth behavior and a quantified measure of the sensitivity we report here are the backbones for the design of computationally effective multi-parameter perturbations and model optimization, which ultimately improve the reliability of AGCMs simulations Smoothness and optimum parameter value for the entrainment rate. a) Root mean squared error and fits based on values eo=[8,16] and extrapolated over eo=[4,6]; b) derivative of the cost function computed at different levels of precision in the linearization (blue, green and black lines) and numerically using 1) the quadratic fit n the expression of the cost function (red line) and 2) only AGCM output (pink line). Note that the linearization determines the correct value of the minimum without using any information about model's output in that point: the quadratic fit is based on data
Improving a regional model using reduced complexity and parameter estimation
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
All-atom contact model for understanding protein dynamics from crystallographic B-factors.
Li, Da-Wei; Brüschweiler, Rafael
2009-04-22
An all-atom local contact model is described that can be used to predict protein motions underlying isotropic crystallographic B-factors. It uses a mean-field approximation to represent the motion of an atom in a harmonic potential generated by the surrounding atoms resting at their equilibrium positions. Based on a 400-ns molecular dynamics simulation of ubiquitin in explicit water, it is found that each surrounding atom stiffens the spring constant by a term that on average scales exponentially with the interatomic distance. This model combines features of the local density model by Halle and the local contact model by Zhang and Brüschweiler. When applied to a nonredundant set of 98 ultra-high resolution protein structures, an average correlation coefficient of 0.75 is obtained for all atoms. The systematic inclusion of crystal contact contributions and fraying effects is found to enhance the performance substantially. Because the computational cost of the local contact model scales linearly with the number of protein atoms, it is applicable to proteins of any size for the prediction of B-factors of both backbone and side-chain atoms. The model performs as well as or better than several other models tested, such as rigid-body motional models, the local density model, and various forms of the elastic network model. It is concluded that at the currently achievable level of accuracy, collective intramolecular motions are not essential for the interpretation of B-factors.
Soil-Related Input Parameters for the Biosphere Model
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
'Bubble chamber model' of fast atom bombardment induced processes.
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
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
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)
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
Investigation of RADTRAN Stop Model input parameters for truck stops
Griego, N.R.; Smith, J.D.; Neuhauser, K.S.
1996-03-01
RADTRAN is a computer code for estimating the risks and consequences as transport of radioactive materials (RAM). RADTRAN was developed and is maintained by Sandia National Laboratories for the US Department of Energy (DOE). For incident-free transportation, the dose to persons exposed while the shipment is stopped is frequently a major percentage of the overall dose. This dose is referred to as Stop Dose and is calculated by the Stop Model. Because stop dose is a significant portion of the overall dose associated with RAM transport, the values used as input for the Stop Model are important. Therefore, an investigation of typical values for RADTRAN Stop Parameters for truck stops was performed. The resulting data from these investigations were analyzed to provide mean values, standard deviations, and histograms. Hence, the mean values can be used when an analyst does not have a basis for selecting other input values for the Stop Model. In addition, the histograms and their characteristics can be used to guide statistical sampling techniques to measure sensitivity of the RADTRAN calculated Stop Dose to the uncertainties in the stop model input parameters. This paper discusses the details and presents the results of the investigation of stop model input parameters at truck stops.
Optimising muscle parameters in musculoskeletal models using Monte Carlo simulation.
Reed, Erik B; Hanson, Andrea M; Cavanagh, Peter R
2015-01-01
The use of musculoskeletal simulation software has become a useful tool for modelling joint and muscle forces during human activity, including in reduced gravity because direct experimentation is difficult. Knowledge of muscle and joint loads can better inform the design of exercise protocols and exercise countermeasure equipment. In this study, the LifeModeler™ (San Clemente, CA, USA) biomechanics simulation software was used to model a squat exercise. The initial model using default parameters yielded physiologically reasonable hip-joint forces but 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. The rectus femoris was predicted to peak at 60.1% activation in the same test case compared to 19.2% activation using 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.
Prediction of mortality rates using a model with stochastic parameters
NASA Astrophysics Data System (ADS)
Tan, Chon Sern; Pooi, Ah Hin
2016-10-01
Prediction of future mortality rates is crucial to insurance companies because they face longevity risks while providing retirement benefits to a population whose life expectancy is increasing. In the past literature, a time series model based on multivariate power-normal distribution has been applied on mortality data from the United States for the years 1933 till 2000 to forecast the future mortality rates for the years 2001 till 2010. In this paper, a more dynamic approach based on the multivariate time series will be proposed where the model uses stochastic parameters that vary with time. The resulting prediction intervals obtained using the model with stochastic parameters perform better because apart from having good ability in covering the observed future mortality rates, they also tend to have distinctly shorter interval lengths.
Spherical Harmonics Functions Modelling of Meteorological Parameters in PWV Estimation
NASA Astrophysics Data System (ADS)
Deniz, Ilke; Mekik, Cetin; Gurbuz, Gokhan
2016-08-01
Aim of this study is to derive temperature, pressure and humidity observations using spherical harmonics modelling and to interpolate for the derivation of precipitable water vapor (PWV) of TUSAGA-Active stations in the test area encompassing 38.0°-42.0° northern latitudes and 28.0°-34.0° eastern longitudes of Turkey. In conclusion, the meteorological parameters computed by using GNSS observations for the study area have been modelled with a precision of ±1.74 K in temperature, ±0.95 hPa in pressure and ±14.88 % in humidity. Considering studies on the interpolation of meteorological parameters, the precision of temperature and pressure models provide adequate solutions. This study funded by the Scientific and Technological Research Council of Turkey (TUBITAK) (The Estimation of Atmospheric Water Vapour with GPS Project, Project No: 112Y350).
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.
Parameter identification for a suction-dependent plasticity model
NASA Astrophysics Data System (ADS)
Simoni, L.; Schrefler, B. A.
2001-03-01
In this paper, the deterministic parameter identification procedure proposed in a companion paper is applied to suction-dependent elasto-plasticity problems. A mathematical model for such type of problems is firstly presented, then it is applied to the parameter identification using laboratory data. The identification procedure is applied in a second example to exploitation of a gas reservoir. The effects of the extraction of underground fluids appear during and after quite long periods of time and strongly condition the decision to profit or not of the natural resources. Identification procedures can be very useful tools for reliable long-term predictions.
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.
Enhancing debris flow modeling parameters integrating Bayesian networks
NASA Astrophysics Data System (ADS)
Graf, C.; Stoffel, M.; Grêt-Regamey, A.
2009-04-01
Applied debris-flow modeling requires suitably constraint input parameter sets. Depending on the used model, there is a series of parameters to define before running the model. Normally, the data base describing the event, the initiation conditions, the flow behavior, the deposition process and mainly the potential range of possible debris flow events in a certain torrent is limited. There are only some scarce places in the world, where we fortunately can find valuable data sets describing event history of debris flow channels delivering information on spatial and temporal distribution of former flow paths and deposition zones. Tree-ring records in combination with detailed geomorphic mapping for instance provide such data sets over a long time span. Considering the significant loss potential associated with debris-flow disasters, it is crucial that decisions made in regard to hazard mitigation are based on a consistent assessment of the risks. This in turn necessitates a proper assessment of the uncertainties involved in the modeling of the debris-flow frequencies and intensities, the possible run out extent, as well as the estimations of the damage potential. In this study, we link a Bayesian network to a Geographic Information System in order to assess debris-flow risk. We identify the major sources of uncertainty and show the potential of Bayesian inference techniques to improve the debris-flow model. We model the flow paths and deposition zones of a highly active debris-flow channel in the Swiss Alps using the numerical 2-D model RAMMS. Because uncertainties in run-out areas cause large changes in risk estimations, we use the data of flow path and deposition zone information of reconstructed debris-flow events derived from dendrogeomorphological analysis covering more than 400 years to update the input parameters of the RAMMS model. The probabilistic model, which consistently incorporates this available information, can serve as a basis for spatial risk
NASA Astrophysics Data System (ADS)
Snyder, Aaron; Banks, Bruce A.; Miller, Sharon K.; Stueber, Thomas; Sechkar, Edward
2000-09-01
A numerical procedure is presented to calculate transmittance degradation caused by contaminant films on spacecraft surfaces produced through the interaction of orbital atomic oxygen (AO) with volatile silicones and hydrocarbons from spacecraft components. In the model, contaminant accretion is dependent on the adsorption of species, depletion reactions due to gas-surface collisions, desorption, and surface reactions between AO and silicon producing SiOx (where x is near 2). A detailed description of the procedure used to calculate the constituents of the contaminant layer is presented, including the equations that govern the evolution of fractional coverage by specie type. As an illustrative example of film growth, calculation results using a prototype code that calculates the evolution of surface coverage by specie type is presented and discussed. An example of the transmittance degradation caused by surface interaction of AO with deposited contaminant is presented for the case of exponentially decaying contaminant flux. These examples are performed using hypothetical values for the process parameters.
Energetic neutral atom observations and their implications on modeling the heliosheath
NASA Astrophysics Data System (ADS)
Hilchenbach, M.; Kallenbach, R.; Czechowski, A.; Hsieh, K.C.
Since 1996, energetic hydrogen and helium atoms (ENAs) have been identified and their fluxes are monitored by the High-Energy Suprathermal Time-of-Flight sensor (HSTOF) of the Charge, Element, and Isotope Analysis System (CELIAS) on the Solar and Heliospheric Observatory (SOHO) near the Lagrangian point L1. ENAs, neutralized via charge transfer reactions, move along ballistic trajectories unaffected by the interplanetary magnetic field. ENAs originate in the heliosphere from CIRs, solar energetic particle events, pre-accelerated pickup ions and low-energy (up to few hundred keV) anomalous cosmic ray (ACR) ions in the outer heliosphere, in the vicinity and beyond the solar wind termination shock. The observed ENA fluxes set upper limits on the fluxes of energetic particles in the outer heliosphere and on the modelling parameters of the heliospheric plasma simulations.
Test models for improving filtering with model errors through stochastic parameter estimation
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.
NASA Astrophysics Data System (ADS)
Niedzielski, Bethany; Caragianis Broadbridge, Christine; DaPonte, John S.; Gherasimova, Maria
2010-01-01
The purpose of this study was to compare the ability of several texture analysis parameters to differentiate textured samples from a smooth control on images obtained with an Atomic Force Microscope (AFM). Surface roughness plays a major role in the realm of material science, especially in integrated electronic devices. As these devices become smaller and smaller, new materials with better electrical properties are needed. New materials with smoother surface morphology have been found to have superior electrical properties than their rougher counterparts. Therefore, in many cases surface texture is indicative of the electrical properties that material will have. Physical vapor deposition techniques such as Jet Vapor Deposition and Molecular Beam Epitaxy are being utilized to synthesize these materials as they have been found to create pure and uniform thin layers. For the current study, growth parameters were varied to produce a spectrum of textured samples. The focus of this study was the image processing techniques associated with quantifying surface texture. As a result of the limited sample size, there was no attempt to draw conclusions about specimen processing methods. The samples were imaged using an AFM in tapping mode. In the process of collecting images, it was discovered that roughness data was much better depicted in the microscope's "height" mode as opposed to "equal area" mode. The AFM quantified the surface texture of each image by returning RMS roughness and the first order histogram statistics of mean roughness, standard deviation, skewness, and kurtosis. Color images from the AFM were then processed on an off line computer running NIH ImageJ with an image texture plug in. This plug in produced another set of first order statistics computed from each images' histogram as well as second order statistics computed from each images' cooccurrence matrix. The second order statistics, which were originally proposed by Haralick, include contrast, angular
Unrealistic parameter estimates in inverse modelling: A problem or a benefit for model calibration?
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.
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.
Modeling Liquid Rocket Engine Atomization and Swirl/Coaxial Injectors
2008-02-27
21. Giffen, E., and Muraszew, A., "Atomization of Liquid Fuels", Chapman and Hall London,1953 22. Lefebvre , A. H., "Atomization and Spray...L.S.Blackford, J. Choi, A. Geary, E. D’Azevedo, J. Demmel, I.Dhillon, J. Dongarra, S.Hammarling, G. Henry , A. Petitet, K. Stanley, D. Walker, and R. C. Whaley...34ScaLAPACK Users’ Guide". Society for Industrial and Applied Mathmatics, 1997. 43. N. K. Rizk and A. H. Lefebvre , "Internal Flow Characteristics of
Dynamic imaging model and parameter optimization for a star tracker.
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.
Jin, Lin; Auerbach, Scott M; Monson, Peter A
2011-04-07
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 SiO(4) 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 Q(n) 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.
Modeling crash spatial heterogeneity: random parameter versus geographically weighting.
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.
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.
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.
Tradeoffs among watershed model calibration targets for parameter estimation
NASA Astrophysics Data System (ADS)
Price, Katie; Purucker, S. Thomas; Kraemer, Stephen R.; Babendreier, Justin E.
2012-10-01
Hydrologic models are commonly calibrated by optimizing a single objective function target to compare simulated and observed flows, although individual targets are influenced by specific flow modes. Nash-Sutcliffe efficiency (NSE) emphasizes flood peaks in evaluating simulation fit, while modified Nash-Sutcliffe efficiency (MNS) emphasizes lower flows, and the ratio of the simulated to observed standard deviations (RSD) prioritizes flow variability. We investigated tradeoffs of calibrating streamflow on three standard objective functions (NSE, MNS, and RSD), as well as a multiobjective function aggregating these three targets to simultaneously address a range of flow conditions, for calibration of the Soil and Water Assessment Tool (SWAT) daily streamflow simulations in two watersheds. A suite of objective functions was explored to select a minimally redundant set of metrics addressing a range of flow characteristics. After each pass of 2001 simulations, an iterative informal likelihood procedure was used to subset parameter ranges. The ranges from each best-fit simulation set were used for model validation. Values for optimized parameters vary among calibrations using different objective functions, which underscores the importance of linking modeling objectives to calibration target selection. The simulation set approach yielded validated models of similar quality as seen with a single best-fit parameter set, with the added benefit of uncertainty estimations. Our approach represents a novel compromise between equifinality-based approaches and Pareto optimization. Combining the simulation set approach with the multiobjective function was demonstrated to be a practicable and flexible approach for model calibration, which can be readily modified to suit modeling goals, and is not model or location specific.
Non-local correlation and quantum discord in two atoms in the non-degenerate model
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.
Elastic properties of heavy rare-gas crystals under pressure in the model of deformable atoms
NASA Astrophysics Data System (ADS)
Troitskaya, E. P.; Chabanenko, Val. V.; Pilipenko, E. A.; Zhikharev, I. V.; Gorbenko, Ie. Ie.
2013-11-01
The quantum-mechanical model of deformable and polarizable atoms has been developed for the purpose of investigating the elastic properties of crystals of rare gases Kr and Xe over a wide range of pressures. The inclusion of the deformable electron shells in the analysis is particularly important for the shear moduli of heavy rare-gas crystals. It has been shown that the observed deviation from the Cauchy relation δ( p) for Kr and Xe cannot be adequately reproduced when considering only the many-body interaction. The individual dependence δ( p) for each of the rare-gas crystals is the result of two competitive interactions, namely, the many-body and electron-phonon interactions, which manifests itself in a quadrupole deformation of the electron shells of the atoms due to displacements of the nuclei. The contributions of these interactions in Kr and Xe are compensated with good accuracy, which provides a weakly pressure-dependent value for the parameter δ. The ab initio calculated dependences δ( p) for the entire series Ne-Xe are in good agreement with the experiment.
Estimating Regression Parameters in an Extended Proportional Odds Model
Chen, Ying Qing; Hu, Nan; Cheng, Su-Chun; Musoke, Philippa; Zhao, Lue Ping
2012-01-01
The proportional odds model may serve as a useful alternative to the Cox proportional hazards model to study association between covariates and their survival functions in medical studies. In this article, we study an extended proportional odds model that incorporates the so-called “external” time-varying covariates. In the extended model, regression parameters have a direct interpretation of comparing survival functions, without specifying the baseline survival odds function. Semiparametric and maximum likelihood estimation procedures are proposed to estimate the extended model. Our methods are demonstrated by Monte-Carlo simulations, and applied to a landmark randomized clinical trial of a short course Nevirapine (NVP) for mother-to-child transmission (MTCT) of human immunodeficiency virus type-1 (HIV-1). Additional application includes analysis of the well-known Veterans Administration (VA) Lung Cancer Trial. PMID:22904583
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.
Jha, Sumit K.; Jha, Susmit; Langmead, Christopher J.
2015-01-01
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
Zhou, Liming; Yang, Yuxing; Yuan, Shiying
2006-02-01
A new algorithm, the coordinates transform iterative optimizing method based on the least square curve fitting model, is presented. This arithmetic is used for extracting the bio-impedance model parameters. It is superior to other methods, for example, its speed of the convergence is quicker, and its calculating precision is higher. The objective to extract the model parameters, such as Ri, Re, Cm and alpha, has been realized rapidly and accurately. With the aim at lowering the power consumption, decreasing the price and improving the price-to-performance ratio, a practical bio-impedance measure system with double CPUs has been built. It can be drawn from the preliminary results that the intracellular resistance Ri increased largely with an increase in working load during sitting, which reflects the ischemic change of lower limbs.
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.
Complex Parameter Landscape for a Complex Neuron Model
Achard, Pablo; De Schutter, Erik
2006-01-01
The electrical activity of a neuron is strongly dependent on the ionic channels present in its membrane. Modifying the maximal conductances from these channels can have a dramatic impact on neuron behavior. But the effect of such modifications can also be cancelled out by compensatory mechanisms among different channels. We used an evolution strategy with a fitness function based on phase-plane analysis to obtain 20 very different computational models of the cerebellar Purkinje cell. All these models produced very similar outputs to current injections, including tiny details of the complex firing pattern. These models were not completely isolated in the parameter space, but neither did they belong to a large continuum of good models that would exist if weak compensations between channels were sufficient. The parameter landscape of good models can best be described as a set of loosely connected hyperplanes. Our method is efficient in finding good models in this complex landscape. Unraveling the landscape is an important step towards the understanding of functional homeostasis of neurons. PMID:16848639
The definition of input parameters for modelling of energetic subsystems
NASA Astrophysics Data System (ADS)
Ptacek, M.
2013-06-01
This paper is a short review and a basic description of mathematical models of renewable energy sources which present individual investigated subsystems of a system created in Matlab/Simulink. It solves the physical and mathematical relationships of photovoltaic and wind energy sources that are often connected to the distribution networks. The fuel cell technology is much less connected to the distribution networks but it could be promising in the near future. Therefore, the paper informs about a new dynamic model of the low-temperature fuel cell subsystem, and the main input parameters are defined as well. Finally, the main evaluated and achieved graphic results for the suggested parameters and for all the individual subsystems mentioned above are shown.
Auxiliary Parameter MCMC for Exponential Random Graph Models
NASA Astrophysics Data System (ADS)
Byshkin, Maksym; Stivala, Alex; Mira, Antonietta; Krause, Rolf; Robins, Garry; Lomi, Alessandro
2016-11-01
Exponential random graph models (ERGMs) are a well-established family of statistical models for analyzing social networks. Computational complexity has so far limited the appeal of ERGMs for the analysis of large social networks. Efficient computational methods are highly desirable in order to extend the empirical scope of ERGMs. In this paper we report results of a research project on the development of snowball sampling methods for ERGMs. We propose an auxiliary parameter Markov chain Monte Carlo (MCMC) algorithm for sampling from the relevant probability distributions. The method is designed to decrease the number of allowed network states without worsening the mixing of the Markov chains, and suggests a new approach for the developments of MCMC samplers for ERGMs. We demonstrate the method on both simulated and actual (empirical) network data and show that it reduces CPU time for parameter estimation by an order of magnitude compared to current MCMC methods.
Empirical flow parameters : a tool for hydraulic model validity
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.
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,…
Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.
Shen, Lin; Hu, Hao
2014-06-10
We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.
Automated parameter estimation for biological models using Bayesian statistical model checking
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
Numerical model for thermal parameters in optical materials
NASA Astrophysics Data System (ADS)
Sato, Yoichi; Taira, Takunori
2016-04-01
Thermal parameters of optical materials, such as thermal conductivity, thermal expansion, temperature coefficient of refractive index play a decisive role for the thermal design inside laser cavities. Therefore, numerical value of them with temperature dependence is quite important in order to develop the high intense laser oscillator in which optical materials generate excessive heat across mode volumes both of lasing output and optical pumping. We already proposed a novel model of thermal conductivity in various optical materials. Thermal conductivity is a product of isovolumic specific heat and thermal diffusivity, and independent modeling of these two figures should be required from the viewpoint of a clarification of physical meaning. Our numerical model for thermal conductivity requires one material parameter for specific heat and two parameters for thermal diffusivity in the calculation of each optical material. In this work we report thermal conductivities of various optical materials as Y3Al5O12 (YAG), YVO4 (YVO), GdVO4 (GVO), stoichiometric and congruent LiTaO3, synthetic quartz, YAG ceramics and Y2O3 ceramics. The dependence on Nd3+-doping in laser gain media in YAG, YVO and GVO is also studied. This dependence can be described by only additional three parameters. Temperature dependence of thermal expansion and temperature coefficient of refractive index for YAG, YVO, and GVO: these are also included in this work for convenience. We think our numerical model is quite useful for not only thermal analysis in laser cavities or optical waveguides but also the evaluation of physical properties in various transparent materials.
Incorporating Model Parameter Uncertainty into Prostate IMRT Treatment Planning
2005-04-01
Distribution Unlimited The views, opinions and/or findings contained in this report are those of the author( s ) and should not be construed as an...Incorporating Model Parameter Uncertainty into Prostate DAMD17-03-1-0019 IMRT Treatment Planning 6. AUTHOR( S ) David Y. Yang, Ph.D. 7. PERFORMING ORGANIZA TION...NAME( S ) AND ADDRESS(ES) 8. PERFORMING ORGANIZATION Stanford University REPORT NUMBER Stanford, California 94305-5401 E-Mail: yong@reyes .stanford
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…
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.
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.
Nonlocal order parameters for the 1D Hubbard model.
Montorsi, Arianna; Roncaglia, Marco
2012-12-07
We characterize the Mott-insulator and Luther-Emery phases of the 1D Hubbard model through correlators that measure the parity of spin and charge strings along the chain. These nonlocal quantities order in the corresponding gapped phases and vanish at the critical point U(c)=0, thus configuring as hidden order parameters. The Mott insulator consists of bound doublon-holon pairs, which in the Luther-Emery phase turn into electron pairs with opposite spins, both unbinding at U(c). The behavior of the parity correlators is captured by an effective free spinless fermion model.
Bayesian Estimation in the One-Parameter Latent Trait Model.
1980-03-01
3 MASSACHUSETTS LNIV AMHERST LAB OF PSYCHOMETRIC AND -- ETC F/G 12/1 BAYESIAN ESTIMATION IN THE ONE-PARA1ETER LATENT TRAIT MODEL. (U) MAR 80 H...TEST CHART VVNN lfl’ ,. [’ COD BAYESIAN ESTIMATION IN THE ONE-PARAMETER LATENT TRAIT MODEL 0 wtHAR IHARAN SWA I NATHAN AND JANICE A. GIFFORD Research...block numbef) latent trait theory Bayesain estimation 20. ABSTRACT (Continue on reveso aide If neceaar and identlfy by Nock mambe) ,-When several
Estimation of kinetic model parameters in fluorescence optical diffusion tomography.
Milstein, Adam B; Webb, Kevin J; Bouman, Charles A
2005-07-01
We present a technique for reconstructing the spatially dependent dynamics of a fluorescent contrast agent in turbid media. The dynamic behavior is described by linear and nonlinear parameters of a compartmental model or some other model with a deterministic functional form. The method extends our previous work in fluorescence optical diffusion tomography by parametrically reconstructing the time-dependent fluorescent yield. The reconstruction uses a Bayesian framework and parametric iterative coordinate descent optimization, which is closely related to Gauss-Seidel methods. We demonstrate the method with a simulation study.
Nonlocal Order Parameters for the 1D Hubbard Model
NASA Astrophysics Data System (ADS)
Montorsi, Arianna; Roncaglia, Marco
2012-12-01
We characterize the Mott-insulator and Luther-Emery phases of the 1D Hubbard model through correlators that measure the parity of spin and charge strings along the chain. These nonlocal quantities order in the corresponding gapped phases and vanish at the critical point Uc=0, thus configuring as hidden order parameters. The Mott insulator consists of bound doublon-holon pairs, which in the Luther-Emery phase turn into electron pairs with opposite spins, both unbinding at Uc. The behavior of the parity correlators is captured by an effective free spinless fermion model.
Systematic parameter estimation for PEM fuel cell models
NASA Astrophysics Data System (ADS)
Carnes, Brian; Djilali, Ned
The problem of parameter estimation is considered for the case of mathematical models for polymer electrolyte membrane fuel cells (PEMFCs). An algorithm for nonlinear least squares constrained by partial differential equations is defined and applied to estimate effective membrane conductivity, exchange current densities and oxygen diffusion coefficients in a one-dimensional PEMFC model for transport in the principal direction of current flow. Experimental polarization curves are fitted for conventional and low current density PEMFCs. Use of adaptive mesh refinement is demonstrated to increase the computational efficiency.
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.
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.
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.
Kashefiolasl, Sepide; Foerch, Christian; Pfeilschifter, Waltraud
2013-02-15
Intracerebral hemorrhage (ICH) accounts for 10% of all strokes and has a significantly higher mortality than cerebral ischemia. For decades, ICH has been neglected by experimental stroke researchers. Recently, however, clinical trials on acute blood pressure lowering or hyperacute supplementation of coagulation factors in ICH have spurred an interest to also design and improve translational animal models of spontaneous and anticoagulant-associated ICH. Hematoma volume is a substantial outcome parameter of most experimental ICH studies. We present graphite furnace atomic absorption spectrophotometric analysis (AAS) as a suitable method to precisely quantify hematoma volumes in rodent models of ICH.
Lin, Zhixiong; Oostenbrink, Chris; van Gunsteren, Wilfred F
2014-03-01
The method of one-step perturbation can be used to predict from a single molecular dynamics simulation the values of observable quantities as functions of variations in the parameters of the Hamiltonian or biomolecular force field used in the simulation. The method is used to predict violations of nuclear overhauser effect (NOE) distance bounds measured in nuclear magnetic resonance (NMR) experiments by atom-atom distances of the NOE atom pairs when varying force-field parameters. Predictions of NOE distance bound violations between different versions of the GROMOS force field for a hexa-β-peptide in solution show that the technique works for rather large force-field parameter changes as well as for very different NOE bound violation patterns. The effect of changing individual force-field parameters on the NOE distance bound violations of the β-peptide and an α-peptide was investigated too. One-step perturbation, which in this case is equivalent to reweighting configurations, constitutes an efficient technique to predict many values of different quantities from a single conformational ensemble for a particular system, which makes it a powerful force-field development technique that easily reduces the number of required separate simulations by an order of magnitude.
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.
Accelerated gravitational wave parameter estimation with reduced order modeling.
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.
Impact of GNSS Orbit Modeling on Reference Frame Parameters
NASA Astrophysics Data System (ADS)
Arnold, Daniel; Meindl, Michael; Lutz, Simon; Steigenberger, Peter; Beutler, Gerhard; Dach, Rolf; Schaer, Stefan; Prange, Lars; Sosnica, Krzysztof; Jäggi, Adrian
2015-04-01
The Center for Orbit Determination in Europe (CODE) contributes with a re-processing solution covering the years 1994 to 2013 (IGS repro2 effort) to the next ITRF release. The measurements to the GLONASS satellites are included since January 2002 in a rigorously combined solution. Around the year 2008 the network of combined GPS/GLONASS tracking stations became truly global. Since December 2011, 24 GLONASS satellites are active in their nominal positions. Since then the re-processing series shows - as the CODE operational solution - spurious signals in geophysical parameters, in particular in the Earth Rotation Parameters (ERPs) and in the estimated geocenter coordinates. These signals grew creepingly with the increasing influence of GLONASS. The problems could be attributed to deficiencies of the Empirical CODE Orbit Model (ECOM) for the GLONASS satellites. Based on the GPS-only, GLONASS-only, and combined GPS/GLONASS observations of recent years we study the impact of different orbit parameterizations on geodynamically relevant parameters, namely on ERPs, geocenter coordinates, and station coordinates. We also asses the quality of the GNSS orbits by measuring the orbit misclosures at the day boundaries and by validating the orbits using satellite laser ranging observations. We present an updated ECOM, which substantially reduces spurious signals in the estimated parameters in 1-day and in 3-day solutions.
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.
ERIC Educational Resources Information Center
Samejima, Fumiko
Item analysis data fitting the normal ogive model were simulated in order to investigate the problems encountered when applying the three-parameter logistic model. Binary item tests containing 10 and 35 items were created, and Monte Carlo methods simulated the responses of 2,000 and 500 examinees. Item parameters were obtained using Logist 5.…
NASA Astrophysics Data System (ADS)
Barnard, P. E.; Terblans, J. J.; Swart, H. C.
2015-12-01
The article takes a new look at the process of atomic segregation by considering the influence of surface relaxation on the segregation parameters; the activation energy (Q), segregation energy (ΔG), interaction parameter (Ω) and the pre-exponential factor (D0). Computational modelling, namely Density Functional Theory (DFT) and the Modified Darken Model (MDM) in conjunction with Auger Electron Spectroscopy (AES) was utilized to study the variation of the segregation parameters for S in the surface region of Fe(100). Results indicate a variation in each of the segregation parameters as a function of the atomic layer under consideration. Values of the segregation parameters varied more dramatically as the surface layer is approached, with atomic layer 2 having the largest deviations in comparison to the bulk values. This atomic layer had the highest Q value and formed the rate limiting step for the segregation of S towards the Fe(100) surface. It was found that the segregation process is influenced by two sets of segregation parameters, those of the surface region formed by atomic layer 2, and those in the bulk material. This article is the first to conduct a full scale investigation on the influence of surface relaxation on segregation and labelled it the "surface effect".
A model for energy transfer in collisions of atoms with highly excited molecules.
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.
Can dielectric spheres accurately model atomic-scale interactions?
NASA Astrophysics Data System (ADS)
Obolensky, O. I.; Doerr, T. P.; Ogurtsov, A. Y.; Yu, Yi-Kuo
2016-10-01
We calculate the polarization portion of electrostatic interactions at the atomic scale using quantum-mechanical methods such as density functional theories (DFT) and the coupled cluster approach, and using classical methods such as a surface charge method and a polarizable force field. The agreement among various methods is investigated. Using the coupled clusters method CCSD(T) with large basis sets as the reference, we find that for systems comprising two to six atoms and ions in S-states the classical surface charge method performs much better than commonly used DFT methods with moderate basis sets such as B3LYP/6-31G(d,p). The remarkable performance of the classical approach comes as a surprise. The present results indicate that the use of a rigorous formalism of classical electrostatics can be better justified for determining molecular interactions at intermediate distances than some of the widely used methods of quantum chemistry.
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
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.
Weber, Valéry; Tymczak, Christopher J; Challacombe, Matt
2006-06-14
The application of theoretical methods based on density-functional theory is known to provide atomic and cell parameters in very good agreement with experimental values. Recently, construction of the exact Hartree-Fock exchange gradients with respect to atomic positions and cell parameters within the Gamma-point approximation has been introduced. In this article, the formalism is extended to the evaluation of analytical Gamma-point density-functional atomic and cell gradients. The infinite Coulomb summation is solved with an effective periodic summation of multipole tensors. While the evaluation of Coulomb and exchange-correlation gradients with respect to atomic positions are similar to those in the gas phase limit, the gradients with respect to cell parameters needs to be treated with some care. The derivative of the periodic multipole interaction tensor needs to be carefully handled in both direct and reciprocal space and the exchange-correlation energy derivative leads to a surface term that has its origin in derivatives of the integration limits that depend on the cell. As an illustration, the analytical gradients have been used in conjunction with the QUICCA algorithm to optimize one-dimensional and three-dimensional periodic systems at the density-functional theory and hybrid Hartree-Fock/density-functional theory levels. We also report the full relaxation of forsterite supercells at the B3LYP level of theory.
The Quantum Mathematical Modelling of Adsorption of Atoms on Heme
NASA Astrophysics Data System (ADS)
Kassim, Hasan Abu; Yusof, Norhasliza; Devi, V. R.; Shrivastava, Keshav N.
2008-01-01
The heme group is known to be primarily responsible for the breathing system. We generate the heme group by using density functional theory and by using the protons, neutrons and the electrons. We use the electron-electron repulsive Coulomb interaction, the electron-proton attractive interaction as well as the nuclear-nuclear attractive interaction. It is said that people who have heart problems should eat less salt. Therefore, we calculate the adsorption of several atoms of Na, one at a time, on the heme molecule. We wanted to reduce the effect of Na adsorption, so we calculated the adsorption of Li atoms on the heme group. We compare the adsorption energy of Na with that of Li on heme group. We find that the Na and Li adsorption curves cross. Therefore, the effect of Li is to reduce the effect of Na. Therefore, a special salt can be made which has a small quantity of Li added to the ordinary table salt. This kind of salt can be useful for the people who are suffereing with heart problems. Our calculation is done by using simulation of molecules in the computer and hence it is a low cost and fast yielding method. We optimized the geometry of a heme molecule with and without Na and Li atoms. Our calculated bond distance are in agreement with those known. The quantity of salt is determined by the number of Na atoms adsorbed in the centre of the porphyrin rings. We solve the quantum mechanical Schroedinger equation for all of the electrons. The minimum energy configuration is determined which gives the bond distances and angles. After the geometry of the molecule is determined we obtain the bond energy of the full system.
Santhanam, K S V; Chen, Xu; Gupta, S
2014-04-01
Ab initio studies of ferromagnetic atom interacting with carbon nanotubes have been reported in the literature that predict when the interaction is strong, a higher hybridization with confinement effect will result in spin polarization in the ferromagnetic atom. The spin polarization effect on the thermal oxidation to form its oxide is modeled here for the ferromagnetic atom and its alloy, as the above studies predict the 4s electrons are polarized in the atom. The four models developed here provide a pathway for distinguishing the type of interaction that exists in the real system. The extent of spin polarization in the ferromagnetic atom has been examined by varying the amount of carbon nanotubes in the composites in the thermogravimetric experiments. In this study we report the experimental results on the CoNi alloy which appears to show selective spin polarization. The products of the thermal oxidation has been analyzed by Fourier Transform Infrared Spectroscopy.
Constraint of fault parameters inferred from nonplanar fault modeling
NASA Astrophysics Data System (ADS)
Aochi, Hideo; Madariaga, Raul; Fukuyama, Eiichi
2003-02-01
We study the distribution of initial stress and frictional parameters for the 28 June 1992 Landers, California, earthquake through dynamic rupture simulation along a nonplanar fault system. We find that observational evidence of large slip distribution near the ground surface requires large nonzero cohesive forces in the depth-dependent friction law. This is the only way that stress can accumulate and be released at shallow depths. We then study the variation of frictional parameters along the strike of the fault. For this purpose we mapped into our segmented fault model the initial stress heterogeneity inverted by Peyrat et al. [2001] using a planar fault model. Simulations with this initial stress field improved the overall fit of the rupture process to that inferred from kinematic inversions, and also improved the fit to the ground motion observed in Southern California. In order to obtain this fit, we had to introduce an additional variations of frictional parameters along the fault. The most important is a weak Kickapoo fault and a strong Johnson Valley fault.
[Temperature dependence of parameters of plant photosynthesis models: a review].
Borjigidai, Almaz; Yu, Gui-Rui
2013-12-01
This paper reviewed the progress on the temperature response models of plant photosynthesis. Mechanisms involved in changes in the photosynthesis-temperature curve were discussed based on four parameters, intercellular CO2 concentration, activation energy of the maximum rate of RuBP (ribulose-1,5-bisphosphate) carboxylation (V (c max)), activation energy of the rate of RuBP regeneration (J(max)), and the ratio of J(max) to V(c max) All species increased the activation energy of V(c max) with increasing growth temperature, while other parameters changed but differed among species, suggesting the activation energy of V(c max) might be the most important parameter for the temperature response of plant photosynthesis. In addition, research problems and prospects were proposed. It's necessary to combine the photosynthesis models at foliage and community levels, and to investigate the mechanism of plants in response to global change from aspects of leaf area, solar radiation, canopy structure, canopy microclimate and photosynthetic capacity. It would benefit the understanding and quantitative assessment of plant growth, carbon balance of communities and primary productivity of ecosystems.
Estimating recharge rates with analytic element models and parameter estimation
Dripps, W.R.; Hunt, R.J.; Anderson, M.P.
2006-01-01
Quantifying the spatial and temporal distribution of recharge is usually a prerequisite for effective ground water flow modeling. In this study, an analytic element (AE) code (GFLOW) was used with a nonlinear parameter estimation code (UCODE) to quantify the spatial and temporal distribution of recharge using measured base flows as calibration targets. The ease and flexibility of AE model construction and evaluation make this approach well suited for recharge estimation. An AE flow model of an undeveloped watershed in northern Wisconsin was optimized to match median annual base flows at four stream gages for 1996 to 2000 to demonstrate the approach. Initial optimizations that assumed a constant distributed recharge rate provided good matches (within 5%) to most of the annual base flow estimates, but discrepancies of >12% at certain gages suggested that a single value of recharge for the entire watershed is inappropriate. Subsequent optimizations that allowed for spatially distributed recharge zones based on the distribution of vegetation types improved the fit and confirmed that vegetation can influence spatial recharge variability in this watershed. Temporally, the annual recharge values varied >2.5-fold between 1996 and 2000 during which there was an observed 1.7-fold difference in annual precipitation, underscoring the influence of nonclimatic factors on interannual recharge variability for regional flow modeling. The final recharge values compared favorably with more labor-intensive field measurements of recharge and results from studies, supporting the utility of using linked AE-parameter estimation codes for recharge estimation. Copyright ?? 2005 The Author(s).
Parameter and Process Significance in Mechanistic Modeling of Cellulose Hydrolysis
NASA Astrophysics Data System (ADS)
Rotter, B.; Barry, A.; Gerhard, J.; Small, J.; Tahar, B.
2005-12-01
The rate of cellulose hydrolysis, and of associated microbial processes, is important in determining the stability of landfills and their potential impact on the environment, as well as associated time scales. To permit further exploration in this field, a process-based model of cellulose hydrolysis was developed. The model, which is relevant to both landfill and anaerobic digesters, includes a novel approach to biomass transfer between a cellulose-bound biofilm and biomass in the surrounding liquid. Model results highlight the significance of the bacterial colonization of cellulose particles by attachment through contact in solution. Simulations revealed that enhanced colonization, and therefore cellulose degradation, was associated with reduced cellulose particle size, higher biomass populations in solution, and increased cellulose-binding ability of the biomass. A sensitivity analysis of the system parameters revealed different sensitivities to model parameters for a typical landfill scenario versus that for an anaerobic digester. The results indicate that relative surface area of cellulose and proximity of hydrolyzing bacteria are key factors determining the cellulose degradation rate.
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.
The atomic approach to the Anderson model for the finite U case: application to a quantum dot.
Lobo, T; Figueira, M S; Foglio, M E
2010-07-09
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.
Parameter estimation for models of ligninolytic and cellulolytic enzyme kinetics
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.
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.
NASA Astrophysics Data System (ADS)
Tieleman, D. Peter; MacCallum, Justin L.; Ash, Walter L.; Kandt, Christian; Xu, Zhitao; Monticelli, Luca
2006-07-01
We have reparameterized the dihedral parameters in a commonly used united-atom lipid force field so that they can be used with the all-atom OPLS force field for proteins implemented in the molecular dynamics simulation software GROMACS. Simulations with this new combination give stable trajectories and sensible behaviour of both lipids and protein. We have calculated the free energy of transfer of amino acid side chains between water and 'lipid-cyclohexane', made of lipid force field methylene groups, as a hydrophobic mimic of the membrane interior, for both the OPLS-AA and a modified OPLS-AA force field which gives better hydration free energies under simulation conditions close to those preferred for the lipid force field. The average error is 4.3 kJ mol-1 for water-'lipid-cyclohexane' compared to 3.2 kJ mol-1 for OPLS-AA cyclohexane and 2.4 kJ mol-1 for the modified OPLS-AA water-'lipid-cyclohexane'. We have also investigated the effect of different methods to combine parameters between the united-atom lipid force field and the united-atom protein force field ffgmx. In a widely used combination, the strength of interactions between hydrocarbon lipid tails and proteins is significantly overestimated, causing a decrease in the area per lipid and an increase in lipid ordering. Using straight combination rules improves the results. Combined, we suggest that using OPLS-AA together with the united-atom lipid force field implemented in GROMACS is a reasonable approach to membrane protein simulations. We also suggest that using partial volume information and free energies of transfer may help to improve the parameterization of lipid-protein interactions and point out the need for accurate experimental data to validate and improve force field descriptions of such interactions.
Tieleman, D Peter; Maccallum, Justin L; Ash, Walter L; Kandt, Christian; Xu, Zhitao; Monticelli, Luca
2006-07-19
We have reparameterized the dihedral parameters in a commonly used united-atom lipid force field so that they can be used with the all-atom OPLS force field for proteins implemented in the molecular dynamics simulation software GROMACS. Simulations with this new combination give stable trajectories and sensible behaviour of both lipids and protein. We have calculated the free energy of transfer of amino acid side chains between water and 'lipid-cyclohexane', made of lipid force field methylene groups, as a hydrophobic mimic of the membrane interior, for both the OPLS-AA and a modified OPLS-AA force field which gives better hydration free energies under simulation conditions close to those preferred for the lipid force field. The average error is 4.3 kJ mol(-1) for water-'lipid-cyclohexane' compared to 3.2 kJ mol(-1) for OPLS-AA cyclohexane and 2.4 kJ mol(-1) for the modified OPLS-AA water-'lipid-cyclohexane'. We have also investigated the effect of different methods to combine parameters between the united-atom lipid force field and the united-atom protein force field ffgmx. In a widely used combination, the strength of interactions between hydrocarbon lipid tails and proteins is significantly overestimated, causing a decrease in the area per lipid and an increase in lipid ordering. Using straight combination rules improves the results. Combined, we suggest that using OPLS-AA together with the united-atom lipid force field implemented in GROMACS is a reasonable approach to membrane protein simulations. We also suggest that using partial volume information and free energies of transfer may help to improve the parameterization of lipid-protein interactions and point out the need for accurate experimental data to validate and improve force field descriptions of such interactions.
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)
NASA Astrophysics Data System (ADS)
Belotsky, K.; Khlopov, M.; Kouvaris, C.; Laletin, M.
2015-09-01
We study a two-component dark matter candidate inspired by the minimal walking technicolor (WTC) model. Dark matter consists of a dominant strongly interactive massive particle (SIMP)-like dark atom component made of bound states between primordial helium nuclei and a doubly charged technilepton and a small WIMP-like component made of another dark atom bound state between a doubly charged technibaryon and a technilepton. This scenario is consistent with direct search experimental findings because the dominant SIMP component interacts too strongly to reach the depths of current detectors with sufficient energy to recoil and the WIMP-like component is too small to cause significant amount of events. In this context, a metastable technibaryon that decays to e+e+, μ+μ+ and τ+τ+ can, in principle, explain the observed positron excess by AMS-02 and PAMELA, while being consistent with the photon flux observed by FERMI/LAT. We scan the parameters of the model and we find the best possible fit to the latest experimental data. We find that there is a small range of parameter space that this scenario can be realized under certain conditions regarding the cosmic ray propagation and the final state radiation (FSR). This range of parameters fall inside the region where the current run of large hadron collider (LHC) can probe, and therefore it will soon be possible to either verify or exclude conclusively this model of dark matter.
NASA Astrophysics Data System (ADS)
Mattern, Jann Paul; Edwards, Christopher A.
2017-01-01
Parameter estimation is an important part of numerical modeling and often required when a coupled physical-biogeochemical ocean model is first deployed. However, 3-dimensional ocean model simulations are computationally expensive and models typically contain upwards of 10 parameters suitable for estimation. Hence, manual parameter tuning can be lengthy and cumbersome. Here, we present four easy to implement and flexible parameter estimation techniques and apply them to two 3-dimensional biogeochemical models of different complexities. Based on a Monte Carlo experiment, we first develop a cost function measuring the model-observation misfit based on multiple data types. The parameter estimation techniques are then applied and yield a substantial cost reduction over ∼ 100 simulations. Based on the outcome of multiple replicate experiments, they perform on average better than random, uninformed parameter search but performance declines when more than 40 parameters are estimated together. Our results emphasize the complex cost function structure for biogeochemical parameters and highlight dependencies between different parameters as well as different cost function formulations.
Invited review article: The statistical modeling of atomic clocks and the design of time scales.
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.
Invited Review Article: The statistical modeling of atomic clocks and the design of time scales
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.
Urzhumtsev, Alexandre; Afonine, Pavel V; Van Benschoten, Andrew H; Fraser, James S; Adams, Paul D
2016-09-01
Researcher feedback has indicated that in Urzhumtsev et al. [(2015) Acta Cryst. D71, 1668-1683] clarification of key parts of the algorithm for interpretation of TLS matrices in terms of elemental atomic motions and corresponding ensembles of atomic models is required. Also, it has been brought to the attention of the authors that the incorrect PDB code was reported for one of test models. These issues are addressed in this article.
On the parameters of absorbing layers for shallow water models
NASA Astrophysics Data System (ADS)
Modave, Axel; Deleersnijder, Éric; Delhez, Éric J. M.
2010-02-01
Absorbing/sponge layers used as boundary conditions for ocean/marine models are examined in the context of the shallow water equations with the aim to minimize the reflection of outgoing waves at the boundary of the computational domain. The optimization of the absorption coefficient is not an issue in continuous models, for the reflection coefficient of outgoing waves can then be made as small as we please by increasing the absorption coefficient. The optimization of the parameters of absorbing layers is therefore a purely discrete problem. A balance must be found between the efficient damping of outgoing waves and the limited spatial resolution with which the resulting spatial gradients must be described. Using a one-dimensional model as a test case, the performances of various spatial distributions of the absorption coefficient are compared. Two shifted hyperbolic distributions of the absorption coefficient are derived from theoretical considerations for a pure propagative and a pure advective problems. These distribution show good performances. Their free parameter has a well-defined interpretation and can therefore be determined on a physical basis. The properties of the two shifted hyperbolas are illustrated using the classical two-dimensional problems of the collapse of a Gaussian-shaped mound of water and of its advection by a mean current. The good behavior of the resulting boundary scheme remains when a full non-linear dynamics is taken into account.
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.
Parameter optimization in differential geometry based solvation models
Wang, Bao; Wei, G. W.
2015-01-01
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
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.
NASA Astrophysics Data System (ADS)
Erdal, D.; Neuweiler, I.; Huisman, J. A.
2012-06-01
Estimates of effective parameters for unsaturated flow models are typically based on observations taken on length scales smaller than the modeling scale. This complicates parameter estimation for heterogeneous soil structures. In this paper we attempt to account for soil structure not present in the flow model by using so-called external error models, which correct for bias in the likelihood function of a parameter estimation algorithm. The performance of external error models are investigated using data from three virtual reality experiments and one real world experiment. All experiments are multistep outflow and inflow experiments in columns packed with two sand types with different structures. First, effective parameters for equivalent homogeneous models for the different columns were estimated using soil moisture measurements taken at a few locations. This resulted in parameters that had a low predictive power for the averaged states of the soil moisture if the measurements did not adequately capture a representative elementary volume of the heterogeneous soil column. Second, parameter estimation was performed using error models that attempted to correct for bias introduced by soil structure not taken into account in the first estimation. Three different error models that required different amounts of prior knowledge about the heterogeneous structure were considered. The results showed that the introduction of an error model can help to obtain effective parameters with more predictive power with respect to the average soil water content in the system. This was especially true when the dynamic behavior of the flow process was analyzed.
New finite-range droplet mass model and equation-of-state parameters.
Möller, Peter; Myers, William D; Sagawa, Hiroyuki; Yoshida, Satoshi
2012-02-03
The parameters in the macroscopic droplet part of the finite-range droplet model (FRDM) are related to the properties of the equation of state. In the FRDM (1992) version, the optimization of the model parameters was not sufficiently sensitive to variations of the compressibility constant K and the density-symmetry constant L to allow their determination. In the new, more accurate FRDM-2011a adjustment of the model constants to new and more accurate experimental masses allows the determination of L together with the symmetry-energy constant J. The optimization is still not sensitive to K which is therefore fixed at K=240 MeV. Our results are J=32.5±0.5 MeV and L=70±15 MeV and a considerably improved mass-model accuracy σ=0.5700 MeV, with respect to the 2003 Atomic Mass Evaluation (AME2003) for FRDM-2011a, compared to σ=0.669 MeV for FRDM (1992).
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.
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.
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.
Parameter estimation and analysis model selections in fluorescence correlation spectroscopy
NASA Astrophysics Data System (ADS)
Dong, Shiqing; Zhou, Jie; Ding, Xuemei; Wang, Yuhua; Xie, Shusen; Yang, Hongqin
2016-10-01
Fluorescence correlation spectroscopy (FCS) is a powerful technique that could provide high temporal resolution and detection for the diffusions of biomolecules at extremely low concentrations. The accuracy of this approach primarily depends on experimental condition requirements and the data analysis model. In this study, we have set up a confocal-based FCS system. And then we used a Rhodamine6G solution to calibrate the system and get the related parameters. An experimental measurement was carried out on one-component solution to evaluate the relationship between a certain number of molecules and concentrations. The results showed FCS system we built was stable and valid. Finally, a two-component solution experiment was carried out to show the importance of analysis model selection. It is a promising method for single molecular diffusion study in living cells.
Baldoví, José J; Gaita-Ariño, Alejandro; Coronado, Eugenio
2015-07-28
In a previous study, we introduced the Radial Effective Charge (REC) model to study the magnetic properties of lanthanide single ion magnets. Now, we perform an empirical determination of the effective charges (Zi) and radial displacements (Dr) of this model using spectroscopic data. This systematic study allows us to relate Dr and Zi with chemical factors such as the coordination number and the electronegativities of the metal and the donor atoms. This strategy is being used to drastically reduce the number of free parameters in the modeling of the magnetic and spectroscopic properties of f-element complexes.
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.
NASA Astrophysics Data System (ADS)
Kwon, Ji-Hwan; Lu, Ping; Hoffman, Jason; Yuan, Renliang; Yoon, Aram; Bhattacharya, Anand; Zuo, Jian-Min
2017-01-01
We construct the elemental distribution and lattice strain maps from the measured atomic column positions in a (LaNiO3)4/(LaMnO3)2 superlattice over a large field of view. The correlation between the distribution of B-cations and the lattice parameter in the form of Vegard’s law is validated using atomic resolution energy dispersive x-ray spectroscopy (EDS). The maps show negligible Mn intermixing in the LaNiO3 layer, while Ni intermixing in the LaMnO3 layer improves away from the substrate interface to 9.5 atomic% from the 8th period onwards, indicating that the superlattice interfacial sharpness is established as the distance from the substrate increases. The maps allow an observation of the compositional defects of the B-sites, which is not possible by Z-contrast alone. Thus, this study demonstrates a promising approach for atomic scale correlative study of lattice strain and composition, and a method for the calibration of atomic resolution EDS maps.
Island growth as a growth mode in atomic layer deposition: A phenomenological model
NASA Astrophysics Data System (ADS)
Puurunen, Riikka L.; Vandervorst, Wilfried
2004-12-01
Atomic layer deposition (ALD) has recently gained world-wide attention because of its suitability for the fabrication of conformal material layers with thickness in the nanometer range. Although the principles of ALD were realized about 40 years ago, the description of many physicochemical processes that occur during ALD growth is still under development. A constant amount of material deposited in an ALD reaction cycle, that is, growth-per-cycle (GPC), has been a paradigm in ALD through decades. The GPC may vary, however, especially in the beginning of the ALD growth. In this work, a division of ALD processes to four classes is proposed, on the basis of how the GPC varies with the number of ALD reaction cycles: linear growth, substrate-enhanced growth, and substrate-inhibited growth of type 1 and type 2. Island growth is identified as a likely origin for type 2 substrate-inhibited growth, where the GPC increases and goes through a maximum before it settles to a constant value characteristic of a steady growth. A simple phenomenological model is developed to describe island growth in ALD. The model assumes that the substrate is unreactive with the ALD reactants, except for reactive defects. ALD growth is assumed to proceed symmetrically from the defects, resulting islands of a conical shape. Random deposition is the growth mode on the islands. The model allows the simulation of GPC curves, surface fraction curves, and surface roughness, with physically significant parameters. When the model is applied to the zirconium tetrachloride/water and the trimethylaluminum/water ALD processes on hydrogen-terminated silicon, the calculated GPC curves and surface fractions agree with the experiments. The island growth model can be used to assess the occurrence of island growth, the size of islands formed, and point of formation of a continuous ALD-grown film. The benefits and limitations of the model and the general characteristics of type 2 substrate-inhibited ALD are
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.
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.
NASA Astrophysics Data System (ADS)
O'Sullivan, Colm
2016-03-01
The role of "semi-classical" (Bohr-Sommerfeld) and "semi-quantum-mechanical" (atomic orbital) models in the context of the teaching of atomic theory is considered. It is suggested that an appropriate treatment of such models can serve as a useful adjunct to quantum mechanical study of atomic systems.
A parameter model for dredge plume sediment source terms
NASA Astrophysics Data System (ADS)
Decrop, Boudewijn; De Mulder, Tom; Toorman, Erik; Sas, Marc
2017-01-01
, which is not available in all situations. For example, to allow correct representation of overflow plume dispersion in a real-time forecasting model, a fast assessment of the near-field behaviour is needed. For this reason, a semi-analytical parameter model has been developed that reproduces the near-field sediment dispersion obtained with the CFD model in a relatively accurate way. In this paper, this so-called grey-box model is presented.
Mauche, C W; Liedahl, D A; Akiyama, S; Plewa, T
2008-02-08
We describe the results of an effort, funded by the Lawrence Livermore National Laboratory Directed Research and Development Program, to model, using FLASH time-dependent adaptive-mesh hydrodynamic simulations, XSTAR photoionization calculations, HULLAC atomic data, and Monte Carlo radiation transport, the radiatively-driven photoionized wind and accretion flow of high-mass X-ray binaries (HMXBs). In this final report, we describe the purpose, approach, and technical accomplishments of this effort, including maps of the density, temperature, velocity, ionization parameter, and emissivity distributions of the X-ray emission lines of the well-studied HMXB Vela X-1.
NASA Astrophysics Data System (ADS)
Wheeldon, Ruth
2012-06-01
Chemistry students' explanations of ionisation energy phenomena often involve a number of non-scientific or inappropriate ideas being used to form causality arguments. Research has attributed this to many science teachers using these ideas themselves (Tan and Taber, in J Chem Educ 86(5):623-629, 2009). This research extends this work by considering which atomic models are used in pre-service teachers' explanations and how that relates to the causality ideas expressed. Thirty-one pre-service teachers were interviewed. Each was asked to describe and explain four different atomic representations (Rutherford, Electron cloud micrograph, Bohr and Schrödinger types) in as much detail as they could. They also provided an explanation for the subsequent ionisation energy values for an oxygen atom and identified which representations were helpful in explaining the values. Significantly, when pre-service teachers only used Bohr type representations, they did not use repelling electron ideas in their explanations. However, arguments that were based on electron-electron repulsion used features from Schrödinger type atoms. These findings suggest that many pre-service teachers need to develop their atomic modelling skills so that they select and use models more expertly and that subsequent ionisation explanations offer a context in which to explore different atomic models' limitations and their deployment as explanatory resources.
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.
A Meshless Algorithm to Model Field Evaporation in Atom Probe Tomography.
Rolland, Nicolas; Vurpillot, François; Duguay, Sébastien; Blavette, Didier
2015-12-01
An alternative approach for simulating the field evaporation process in atom probe tomography is presented. The model uses the electrostatic Robin's equation to directly calculate charge distribution over the tip apex conducting surface, without the need for a supporting mesh. The partial ionization state of the surface atoms is at the core of the method. Indeed, each surface atom is considered as a point charge, which is representative of its evaporation probability. The computational efficiency is ensured by an adapted version of the Barnes-Hut N-body problem algorithm. Standard desorption maps for cubic structures are presented in order to demonstrate the effectiveness of the method.
ORBSIM- ESTIMATING GEOPHYSICAL MODEL PARAMETERS FROM PLANETARY GRAVITY DATA
NASA Technical Reports Server (NTRS)
Sjogren, W. L.
1994-01-01
The ORBSIM program was developed for the accurate extraction of geophysical model parameters from Doppler radio tracking data acquired from orbiting planetary spacecraft. The model of the proposed planetary structure is used in a numerical integration of the spacecraft along simulated trajectories around the primary body. Using line of sight (LOS) Doppler residuals, ORBSIM applies fast and efficient modelling and optimization procedures which avoid the traditional complex dynamic reduction of data. ORBSIM produces quantitative geophysical results such as size, depth, and mass. ORBSIM has been used extensively to investigate topographic features on the Moon, Mars, and Venus. The program has proven particulary suitable for modelling gravitational anomalies and mascons. The basic observable for spacecraft-based gravity data is the Doppler frequency shift of a transponded radio signal. The time derivative of this signal carries information regarding the gravity field acting on the spacecraft in the LOS direction (the LOS direction being the path between the spacecraft and the receiving station, either Earth or another satellite). There are many dynamic factors taken into account: earth rotation, solar radiation, acceleration from planetary bodies, tracking station time and location adjustments, etc. The actual trajectories of the spacecraft are simulated using least squares fitted to conic motion. The theoretical Doppler readings from the simulated orbits are compared to actual Doppler observations and another least squares adjustment is made. ORBSIM has three modes of operation: trajectory simulation, optimization, and gravity modelling. In all cases, an initial gravity model of curved and/or flat disks, harmonics, and/or a force table are required input. ORBSIM is written in FORTRAN 77 for batch execution and has been implemented on a DEC VAX 11/780 computer operating under VMS. This program was released in 1985.
Khuseynov, Dmitry; Blackstone, Christopher C; Culberson, Lori M; Sanov, Andrei
2014-09-28
We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO(-) photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.
Influence of atomic modeling on integrated simulations of laser-produced Au plasmas
NASA Astrophysics Data System (ADS)
Frank, Yechiel; Raicher, Erez; Ehrlich, Yosi; Hurvitz, Gilad; Shpilman, Zeev; Fraenkel, Moshe; Zigler, Arie; Henis, Zohar
2015-11-01
Time-integrated x-ray emission spectra of laser-irradiated Au disks were recorded using transmission grating spectrometry, at laser intensities of 1013 to 1014W/cm2 . Radiation-hydrodynamics and atomic physics calculations were used to simulate the emitted spectra. Three major plasma regions can be recognized: the heat wave, the corona, and an intermediate region connecting them. An analysis of the spectral contribution of these three plasma regions to the integrated recorded spectrum is presented. The importance of accurate atomic modeling of the intermediate plasma region, between the corona and the heat wave, is highlighted. The influence of several aspects of the atomic modeling is demonstrated, in particular multiply-excited atomic configurations and departure from local thermal equilibrium.
UNCERTAINTIES IN ATOMIC DATA AND THEIR PROPAGATION THROUGH SPECTRAL MODELS. I
Bautista, M. A.; Fivet, V.; Quinet, P.; Dunn, J.; Gull, T. R.; Kallman, T. R.; Mendoza, C.
2013-06-10
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 O III 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].
Nonlocal thermodynamic equilibrium self-consistent average-atom model for plasma physics.
Faussurier, G; Blancard, C; Berthier, E
2001-02-01
A time-dependent collisional-radiative average-atom model is presented to study statistical properties of highly charged ion plasmas in off-equilibrium conditions. The time evolution of electron populations and the electron covariance matrix is obtained as approximate solutions of a master equation. Atomic structure is described either with a screened-hydrogenic model including l splitting, or by calculating one-electron states in a self-consistent average-atom potential. Collisional and radiative excitation/deexcitation and ionization/recombination rates, as well as autoionization and dielectronic recombination rates, are formulated within the average-configuration framework. Local thermodynamic equilibrium is obtained as a specific steady-state solution. The influence of atomic structure and the role of autoionization and dielectronic recombination processes are studied by calculating steady-state average ionization and ionization variance of hot plasmas with or without radiation field.
ERIC Educational Resources Information Center
Gugel, John F.
A new method for estimating the parameters of the normal ogive three-parameter model for multiple-choice test items--the normalized direct (NDIR) procedure--is examined. The procedure is compared to a more commonly used estimation procedure, Lord's LOGIST, using computer simulations. The NDIR procedure uses the normalized (mid-percentile)…
ERIC Educational Resources Information Center
Gao, Furong; Chen, Lisue
2005-01-01
Through a large-scale simulation study, this article compares item parameter estimates obtained by the marginal maximum likelihood estimation (MMLE) and marginal Bayes modal estimation (MBME) procedures in the 3-parameter logistic model. The impact of different prior specifications on the MBME estimates is also investigated using carefully…
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.
Relevant parameters in models of cell division control
NASA Astrophysics Data System (ADS)
Grilli, Jacopo; Osella, Matteo; Kennard, Andrew S.; Lagomarsino, Marco Cosentino
2017-03-01
A recent burst of dynamic single-cell data makes it possible to characterize the stochastic dynamics of cell division control in bacteria. Different models were used to propose specific mechanisms, but the links between them are poorly explored. The lack of comparative studies makes it difficult to appreciate how well any particular mechanism is supported by the data. Here, we describe a simple and generic framework in which two common formalisms can be used interchangeably: (i) a continuous-time division process described by a hazard function and (ii) a discrete-time equation describing cell size across generations (where the unit of time is a cell cycle). In our framework, this second process is a discrete-time Langevin equation with simple physical analogues. By perturbative expansion around the mean initial size (or interdivision time), we show how this framework describes a wide range of division control mechanisms, including combinations of time and size control, as well as the constant added size mechanism recently found to capture several aspects of the cell division behavior of different bacteria. As we show by analytical estimates and numerical simulations, the available data are described precisely by the first-order approximation of this expansion, i.e., by a "linear response" regime for the correction of size fluctuations. Hence, a single dimensionless parameter defines the strength and action of the division control against cell-to-cell variability (quantified by a single "noise" parameter). However, the same strength of linear response may emerge from several mechanisms, which are distinguished only by higher-order terms in the perturbative expansion. Our analytical estimate of the sample size needed to distinguish between second-order effects shows that this value is close to but larger than the values of the current datasets. These results provide a unified framework for future studies and clarify the relevant parameters at play in the control of
Numerical modeling of ozone production in a pulsed homogeneous discharge: A parameter study
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.
Yordanova, D; Smirnova, I; Jakobtorweihen, S
2015-05-12
Nonionic surfactants of the Triton X-series find various applications in extraction processes and as solubilizing agents for the purification of membrane proteins. However, so far no optimized parameters are available to perform molecular simulations with a biomolecular force field. Therefore, we have determined the first optimized set of CHARMM parameters for the Triton X-series, enabling all-atom molecular dynamics (MD) simulations. In order to validate the new parameters, micellar sizes (aggregation numbers) of Triton X-114 and Triton X-100 have been investigated as a function of temperature and surfactant concentration. These results are comparable with experimental results. Furthermore, we have introduced a new algorithm to obtain micelle structures from self-assembly MD simulations for the COSMOmic method. This model allows efficient partition behavior predictions once a representative micelle structure is available. The predicted partition coefficients for the systems Triton X-114/water and Triton X-100/water are in excellent agreement with experimental results. Therefore, this method can be applied as a screening tool to find optimal solute-surfactant combinations or suitable surfactant systems for a specific application.
Modeling of Elastic Collisions between High Energy and Slow Neutral Atoms
2015-07-01
cylindrical test cell, and the currents on the four different electrodes-Inner Cylinder , Exit Plate, Back Aperture, and Collector Plat~were measured...Inner Cylinder electrode. Nevertheless, the neutral atom current to the Inner Cylinder electrode predicted by the VHS model is comparable to the...Figure 9. Normalized curre nt at the Inner Cylinder e lectrode. the point of collision. T he discrepancy in the Exit Plate neutral atom current is due to
New Experimental Approaches and Theoretical Modeling Methods for Laser Cooling Atoms and Molecules
2006-07-27
also working on the theory of Bose - Einstein condensates in double well potentials, using a two-mode model that goes beyond the usual Bose -Hubbard...laser-cooled atoms, for applications to "coherent chemistry," studies of molecule-atom and molecule-molecule interactions, Bose condensates of...range of the data, and the potential curves near the 5S+5P limit, are shown in Fig. 2. Since no spin - orbit functions for Rb2 were available at the
Electron - Atom Bremsstrahlung
NASA Astrophysics Data System (ADS)
Kim, Longhuan
In this work we study the features of bremsstrahlung radiation from neutral atoms and atoms in hot dense plasmas. Predictions for the distributions of electron-atom bremsstrahlung radiation for both the point Coulomb potential and screened potentials are obtained using a classical numerical method. The results agree with exact quantum mechanical partial wave results for low incident electron energies in both the point Coulomb and screened potentials. In the screened potential the asymmetry parameter of a spectrum is reduced from the Coulomb values. The difference increases with decreasing energy and begins to oscillate at very low energies. We also studied the scaling properties of bremsstrahlung spectra and energy losses. It is found that the ratio of the radiative energy loss for positrons to that for electrons obeys a simple scaling law, being expressible fairly accurately as a function only of the quantity T(,1)/Z('2). This scaling is exact in the case of the point Coulomb potential, both for classical bremsstrahlung and for the nonrelativistic dipole Sommerfeld formula. We also studied bremsstrahlung from atoms in hot dense plasmas, describing the atomic potentials by the temperature-and-density dependent Thomas - Fermi model. Gaunt factors are obtained with the relativistic partial wave method for atoms in plasmas of various densities and temperatures. Features of the bremsstrahlung from atoms in such environments are discussed. The dependence of predicted bremsstrahlung spectra on the choice of potential from various average atom potential models for strongly coupled plasmas are also studied. For the energy range and plasma densities were considered, the choice of potential model among the elaborate atomic potentials is less important than the choice of the method of calculation. The use of a detailed configuration accounting method for bremsstrahlung processes in dense plasmas is less important than for some other atomic processes. We justify the usefulness
Optical Pattern Formation in Spatially Bunched Atoms: A Self-Consistent Model and Experiment
NASA Astrophysics Data System (ADS)
Schmittberger, Bonnie L.; Gauthier, Daniel J.
2014-05-01
The nonlinear optics and optomechanical physics communities use different theoretical models to describe how optical fields interact with a sample of atoms. There does not yet exist a model that is valid for finite atomic temperatures but that also produces the zero temperature results that are generally assumed in optomechanical systems. We present a self-consistent model that is valid for all atomic temperatures and accounts for the back-action of the atoms on the optical fields. Our model provides new insights into the competing effects of the bunching-induced nonlinearity and the saturable nonlinearity. We show that it is crucial to keep the fifth and seventh-order nonlinearities that arise when there exists atomic bunching, even at very low optical field intensities. We go on to apply this model to the results of our experimental system where we observe spontaneous, multimode, transverse optical pattern formation at ultra-low light levels. We show that our model accurately predicts our experimentally observed threshold for optical pattern formation, which is the lowest threshold ever reported for pattern formation. We gratefully acknowledge the financial support of the NSF through Grant #PHY-1206040.
Free-free opacity in dense plasmas with an average atom model
Shaffer, Nathaniel R.; Ferris, Natalie G.; Colgan, James Patrick; ...
2017-02-28
A model for the free-free opacity of dense plasmas is presented. The model uses a previously developed average atom model, together with the Kubo-Greenwood model for optical conductivity. This, in turn, is used to calculate the opacity with the Kramers-Kronig dispersion relations. Furthermore, comparisons to other methods for dense deuterium results in excellent agreement with DFT-MD simulations, and reasonable agreement with a simple Yukawa screening model corrected to satisfy the conductivity sum rule.
NASA Astrophysics Data System (ADS)
Park, Eun Jung
The nature of matter based upon atomic theory is a principal concept in science; hence, how to teach and how to learn about atoms is an important subject for science education. To this end, this study explored student perceptions of atomic structure and how students learn about this concept by analyzing student mental models of atomic structure. Changes in student mental models serve as a valuable resource for comprehending student conceptual development. Data was collected from students who were taking the introductory chemistry course. Responses to course examinations, pre- and post-questionnaires, and pre- and post-interviews were used to analyze student mental models of atomic structure. First, this study reveals that conceptual development can be achieved, either by elevating mental models toward higher levels of understanding or by developing a single mental model. This study reinforces the importance of higher-order thinking skills to enable students to relate concepts in order to construct a target model of atomic structure. Second, Bohr's orbital structure seems to have had a strong influence on student perceptions of atomic structure. With regard to this finding, this study suggests that it is instructionally important to teach the concept of "orbitals" related to "quantum theory." Third, there were relatively few students who had developed understanding at the level of the target model, which required student understanding of the basic ideas of quantum theory. This study suggests that the understanding of atomic structure based on the idea of quantum theory is both important and difficult. Fourth, this study included different student assessments comprised of course examinations, questionnaires, and interviews. Each assessment can be used to gather information to map out student mental models. Fifth, in the comparison of the pre- and post-interview responses, this study showed that high achieving students moved toward more improved models or to advanced
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.
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
Simulating quantum spin models using Rydberg-excited atomic ensembles in magnetic microtrap arrays
NASA Astrophysics Data System (ADS)
Whitlock, Shannon; Glaetzle, Alexander W.; Hannaford, Peter
2017-04-01
We propose a scheme to simulate lattice spin models based on strong, long-range interacting Rydberg atoms stored in a large-spacing array of magnetic microtraps. Each spin is encoded in a collective spin state involving a single nS or (n+1)S Rydberg atom excited from an ensemble of ground-state alkali atoms prepared via Rydberg blockade. After the excitation laser is switched off, the Rydberg spin states on neighbouring lattice sites interact via general XXZ spin–spin interactions. To read out the collective spin states we propose a single Rydberg atom triggered avalanche scheme in which the presence of a single Rydberg atom conditionally transfers a large number of ground-state atoms in the trap to an untrapped state which can be readily detected by site-resolved absorption imaging. Such a quantum simulator should allow the study of quantum spin systems in almost arbitrary one-dimensional and two-dimensional configurations. This paves the way towards engineering exotic spin models, such as spin models based on triangular-symmetry lattices which can give rise to frustrated-spin magnetism.
Theoretical modeling of laser-induced plasmas using the ATOMIC code
NASA Astrophysics Data System (ADS)
Colgan, James; Johns, Heather; Kilcrease, David; Judge, Elizabeth; Barefield, James, II; Clegg, Samuel; Hartig, Kyle
2014-10-01
We report on efforts to model the emission spectra generated from laser-induced breakdown spectroscopy (LIBS). LIBS is a popular and powerful method of quickly and accurately characterizing unknown samples in a remote manner. In particular, LIBS is utilized by the ChemCam instrument on the Mars Science Laboratory. We model the LIBS plasma using the Los Alamos suite of atomic physics codes. Since LIBS plasmas generally have temperatures of somewhere between 3000 K and 12000 K, the emission spectra typically result from the neutral and singly ionized stages of the target atoms. We use the Los Alamos atomic structure and collision codes to generate sets of atomic data and use the plasma kinetics code ATOMIC to perform LTE or non-LTE calculations that generate level populations and an emission spectrum for the element of interest. In this presentation we compare the emission spectrum from ATOMIC with an Fe LIBS laboratory-generated plasma as well as spectra from the ChemCam instrument. We also discuss various physics aspects of the modeling of LIBS plasmas that are necessary for accurate characterization of the plasma, such as multi-element target composition effects, radiation transport effects, and accurate line shape treatments. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396.
Folding of proteins with an all-atom Go-model.
Wu, L; Zhang, J; Qin, M; Liu, F; Wang, W
2008-06-21
The Go-like potential at a residual level has been successfully applied to the folding of proteins in many previous works. However, taking into consideration more detailed structural information in the atomic level, the definition of contacts used in these traditional Go-models may not be suitable for all-atom simulations. Here, in this work, we develop a rational definition of contacts considering the screening effect in the crowded intramolecular environment. In such a scheme, a large amount of screened atom pairs are excluded and the number of contacts is decreased compared to the case of the traditional definition. These contacts defined by such a new definition are compatible with the all-atom representation of protein structures. To verify the rationality of the new definition of contacts, the folding of proteins CI2 and SH3 is simulated by all-atom molecular dynamics simulations. A high folding cooperativity and good correlation of the simulated Phi-values with those obtained experimentally, especially for CI2, are found. This suggests that the all-atom Go-model is improved compared to the traditional Go-model. Based on the comparison of the Phi-values, the roles of side chains in the folding are discussed, and it is concluded that the side-chain structures are more important for local contacts in determining the transition state structures. Moreover, the relations between side chain and backbone orderings are also discussed.
A hot-atom reaction kinetic model for H abstraction from solid surfaces
NASA Astrophysics Data System (ADS)
Kammler, Th.; Kolovos-Vellianitis, D.; Küppers, J.
2000-07-01
Measurements of the abstraction reaction kinetics in the interaction of gaseous H atoms with D adsorbed on metal and semiconductor surfaces, H(g)+D(ad)/S→ products, have shown that the kinetics of the HD products are at variance with the expectations drawn from the operation of Eley-Rideal mechanisms. Furthermore, in addition to HD product molecules, D 2 products were observed which are not expected in an Eley-Rideal scenario. Products and kinetics of abstraction reactions on Ni(100), Pt(111), and Cu(111) surfaces were recently explained by a random-walk model based solely on the operation of hot-atom mechanistic steps. Based on the same reaction scenario, the present work provides numerical solutions of the appropriate kinetic equations in the limit of the steady-state approximation for hot-atom species. It is shown that the HD and D 2 product kinetics derived from global kinetic rate constants are the same as those obtained from local probabilities in the random walk model. The rate constants of the hot-atom kinetics provide a background for the interpretation of measured data, which was missing up to now. Assuming that reconstruction affects the competition between hot-atom sticking and hot-atom reaction, the application of the present model at D abstraction from Cu(100) surfaces reproduces the essential characteristics of the experimentally determined kinetics.
Modeling of yttrium, oxygen atoms and vacancies in γ-iron lattice
NASA Astrophysics Data System (ADS)
Gopejenko, Aleksejs; Zhukovskii, Yuri F.; Vladimirov, Pavel V.; Kotomin, Eugene A.; Möslang, Anton
2011-09-01
Development of the oxide dispersion strengthened (ODS) steels for fission and fusion reactors requires a deep understanding of the mechanism and kinetics of Y 2O 3 nanoparticle precipitation in the steel matrix. Therefore, it is necessary to perform a large-scale theoretical modeling of the Y 2O 3 formation. In the current study, a series of first-principles calculations have been performed on different elementary clusters consisting of pair and triple solute atoms and containing: (i) the Y-Fe-vacancy pairs, (ii) the two Y atoms substituted for Fe lattice atoms and (iii) the O impurity atoms dissolved in the steel matrix. The latter is represented by a face-centered cubic γ-Fe single crystal. This structure is relevant because a transition to γ-phase occurs in low Cr ferritic-martensitic steels at typically hot isostatic pressing temperatures. The results clearly demonstrate a certain attraction between the Y substitute and Fe vacancy whereas no binding has been found between the two Y substitute atoms. Results of calculations on different Y-O-Y cluster configurations in lattice show that not only a presence of oxygen atom favors a certain binding between the impurity atoms inside the γ-Fe lattice but also the increased concentration of Fe vacancies is required for the growth of the Y 2O 3 precipitates within the iron crystalline matrix.
Kneller, Gerald R.; Hinsen, Konrad
2009-07-28
We propose a simple analytical model for the elastic incoherent structure factor of proteins measured by neutron scattering, which allows extracting the distribution of atomic position fluctuations from a fit of the model to the experimental data. The method is validated by applying it to elastic incoherent structure factors of lysozyme which have been obtained by molecular dynamics simulation and by normal mode analysis, respectively, and for which distributions of the atomic position fluctuations can be generated numerically for direct comparison with the predictions of the model. The comparison shows a remarkable agreement, in particular, concerning the lower limit for the position fluctuations, which is pronounced in the numerical data.
Engineering extended Hubbard models with Zeeman excitations of ultracold Dy atoms
NASA Astrophysics Data System (ADS)
Vargas-Hernández, R. A.; Krems, R. V.
2016-12-01
We show that Zeeman excitations of ultracold Dy atoms trapped in an optical lattice can be used to engineer extended Hubbard models with tunable inter-site and particle number-non-conserving interactions. We show that the ratio of the hopping amplitude and inter-site interactions in these lattice models can be tuned in a wide range by transferring the atoms to different Zeeman states. We propose to use the resulting controllable models for the study of the effects of direct particle interactions and particle number-non-conserving terms on Anderson localization.
Reasoning with Atomic-Scale Molecular Dynamic Models
ERIC Educational Resources Information Center
Pallant, Amy; Tinker, Robert F.
2004-01-01
The studies reported in this paper are an initial effort to explore the applicability of computational models in introductory science learning. Two instructional interventions are described that use a molecular dynamics model embedded in a set of online learning activities with middle and high school students in 10 classrooms. The studies indicate…
Physical property parameter set for modeling ICPP aqueous wastes with ASPEN electrolyte NRTL model
Schindler, R.E.
1996-09-01
The aqueous waste evaporators at the Idaho Chemical Processing Plant (ICPP) are being modeled using ASPEN software. The ASPEN software calculates chemical and vapor-liquid equilibria with activity coefficients calculated using the electrolyte Non-Random Two Liquid (NRTL) model for local excess Gibbs free energies of interactions between ions and molecules in solution. The use of the electrolyte NRTL model requires the determination of empirical parameters for the excess Gibbs free energies of the interactions between species in solution. This report covers the development of a set parameters, from literature data, for the use of the electrolyte NRTL model with the major solutes in the ICPP aqueous wastes.
Re-examination of an early model of two-electron atoms
NASA Astrophysics Data System (ADS)
Wesenberg, G. E.; Noid, D. W.; Delos, J. B.
1985-07-01
A classical model for the helium atom, originally proposed in 1920 by Irving Langmuir, is re-examined. This model gives surprisingly good energies over a wide range of nuclear charges. In the limit of very large nuclear charge, agreement with the Wilson-Sommerfeld quantization rules is seen. A discussion of stable and unstable orbits is given.
Everyone Wants to Be a Model Teacher: Part III: Extensions to Atomic Structures and Bonding.
ERIC Educational Resources Information Center
Schrader, C. L.
1985-01-01
Describes activities in which students: (1) propose creative atomic models that account for observed properties and predict additional experimental data; (2) calculate empirical formulas for 27 binary compounds; (3) propose a model to explain why certain elements have certain valences; and (4) arrange hypothetical elements into a periodic chart.…
ERIC Educational Resources Information Center
Battino, Rubin
1983-01-01
Describes the design, construction, and use of oversize lecture-demonstration atomic/molecular models. These models appeal to both concrete and formal operational students. Also describes construction and use of an "spdf" sandwich board and an experiment using attribute blocks. (JN)
A simple and transferable all-atom/coarse-grained hybrid model to study membrane processes.
Genheden, Samuel; Essex, Jonathan W
2015-10-13
We present an efficient all-atom/coarse-grained hybrid model and apply it to membrane processes. This model is an extension of the all-atom/ELBA model applied previously to processes in water. Here, we improve the efficiency of the model by implementing a multiple-time step integrator that allows the atoms and the coarse-grained beads to be propagated at different timesteps. Furthermore, we fine-tune the interaction between the atoms and the coarse-grained beads by computing the potential of mean force of amino acid side chain analogs along the membrane normal and comparing to atomistic simulations. The model was independently validated on the calculation of small-molecule partition coefficients. Finally, we apply the model to membrane peptides. We studied the tilt angle of the Walp23 and Kalp23 helices in two different model membranes and the stability of the glycophorin A dimer. The model is efficient, accurate, and straightforward to use, as it does not require any extra interaction particles, layers of atomistic solvent molecules or tabulated potentials, thus offering a novel, simple approach to study membrane processes.
ERIC Educational Resources Information Center
Sunyono; Yuanita, L.; Ibrahim, M.
2015-01-01
The aim of this research is identify the effectiveness of a multiple representation-based learning model, which builds a mental model within the concept of atomic structure. The research sample of 108 students in 3 classes is obtained randomly from among students of Mathematics and Science Education Studies using a stratified random sampling…
Nano Goes to School: A Teaching Model of the Atomic Force Microscope
ERIC Educational Resources Information Center
Planinsic, Gorazd; Kovac, Janez
2008-01-01
The paper describes a teaching model of the atomic force microscope (AFM), which proved to be successful in the role of an introduction to nanoscience in high school. The model can demonstrate the two modes of operation of the AFM (contact mode and oscillating mode) as well as some basic principles that limit the resolution of the method. It can…
Sensitivity of numerical dispersion modeling to explosive source parameters
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.