Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

A novel prediction method about single components of analog circuits based on complex field modeling.

PubMed

Zhou, Jingyu; Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments.

Parameter Estimation in Atmospheric Data Sets

NASA Technical Reports Server (NTRS)

Wenig, Mark; Colarco, Peter

2004-01-01

In this study the structure tensor technique is used to estimate dynamical parameters in atmospheric data sets. The structure tensor is a common tool for estimating motion in image sequences. This technique can be extended to estimate other dynamical parameters such as diffusion constants or exponential decay rates. A general mathematical framework was developed for the direct estimation of the physical parameters that govern the underlying processes from image sequences. This estimation technique can be adapted to the specific physical problem under investigation, so it can be used in a variety of applications in trace gas, aerosol, and cloud remote sensing. As a test scenario this technique will be applied to modeled dust data. In this case vertically integrated dust concentrations were used to derive wind information. Those results can be compared to the wind vector fields which served as input to the model. Based on this analysis, a method to compute atmospheric data parameter fields will be presented. .

MHODE: a local-homogeneity theory for improved source-parameter estimation of potential fields

NASA Astrophysics Data System (ADS)

Fedi, Maurizio; Florio, Giovanni; Paoletti, Valeria

2015-08-01

We describe a multihomogeneity theory for source-parameter estimation of potential fields. Similar to what happens for random source models, where the monofractal scaling-law has been generalized into a multifractal law, we propose to generalize the homogeneity law into a multihomogeneity law. This allows a theoretically correct approach to study real-world potential fields, which are inhomogeneous and so do not show scale invariance, except in the asymptotic regions (very near to or very far from their sources). Since the scaling properties of inhomogeneous fields change with the scale of observation, we show that they may be better studied at a set of scales than at a single scale and that a multihomogeneous model is needed to explain its complex scaling behaviour. In order to perform this task, we first introduce fractional-degree homogeneous fields, to show that: (i) homogeneous potential fields may have fractional or integer degree; (ii) the source-distributions for a fractional-degree are not confined in a bounded region, similarly to some integer-degree models, such as the infinite line mass and (iii) differently from the integer-degree case, the fractional-degree source distributions are no longer uniform density functions. Using this enlarged set of homogeneous fields, real-world anomaly fields are studied at different scales, by a simple search, at any local window W, for the best homogeneous field of either integer or fractional-degree, this yielding a multiscale set of local homogeneity-degrees and depth estimations which we call multihomogeneous model. It is so defined a new technique of source parameter estimation (Multi-HOmogeneity Depth Estimation, MHODE), permitting retrieval of the source parameters of complex sources. We test the method with inhomogeneous fields of finite sources, such as faults or cylinders, and show its effectiveness also in a real-case example. These applications show the usefulness of the new concepts, multihomogeneity and fractional homogeneity-degree, to obtain valid estimates of the source parameters in a consistent theoretical framework, so overcoming the limitations imposed by global-homogeneity to widespread methods, such as Euler deconvolution.

Parameter Estimation for Geoscience Applications Using a Measure-Theoretic Approach

NASA Astrophysics Data System (ADS)

Dawson, C.; Butler, T.; Mattis, S. A.; Graham, L.; Westerink, J. J.; Vesselinov, V. V.; Estep, D.

2016-12-01

Effective modeling of complex physical systems arising in the geosciences is dependent on knowing parameters which are often difficult or impossible to measure in situ. In this talk we focus on two such problems, estimating parameters for groundwater flow and contaminant transport, and estimating parameters within a coastal ocean model. The approach we will describe, proposed by collaborators D. Estep, T. Butler and others, is based on a novel stochastic inversion technique based on measure theory. In this approach, given a probability space on certain observable quantities of interest, one searches for the sets of highest probability in parameter space which give rise to these observables. When viewed as mappings between sets, the stochastic inversion problem is well-posed in certain settings, but there are computational challenges related to the set construction. We will focus the talk on estimating scalar parameters and fields in a contaminant transport setting, and in estimating bottom friction in a complicated near-shore coastal application.

Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods.

PubMed

Torres, Edmanuel; DiLabio, Gino A

2013-08-13

Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately describe noncovalent interactions. High-level correlated wave function methods, such as CCSD(T), are capable of correctly predicting noncovalent interactions, and are widely used to produce reference data. However, high-level correlated methods are generally too computationally costly to generate the critical reference data required for good force-field parameter development. In this work we present an approach to generate Lennard-Jones force-field parameters to accurately account for noncovalent interactions. We propose the use of a computational step that is intermediate to CCSD(T) and classical molecular mechanics, that can bridge the accuracy and computational efficiency gap between them, and demonstrate the efficacy of our approach with methane clusters. On the basis of CCSD(T)-level binding energy data for a small set of methane clusters, we develop methane-specific, atom-centered, dispersion-correcting potentials (DCPs) for use with the PBE0 density-functional and 6-31+G(d,p) basis sets. We then use the PBE0-DCP approach to compute a detailed map of the interaction forces associated with the removal of a single methane molecule from a cluster of eight methane molecules and use this map to optimize the Lennard-Jones parameters for methane. The quality of the binding energies obtained by the Lennard-Jones parameters we obtained is assessed on a set of methane clusters containing from 2 to 40 molecules. Our Lennard-Jones parameters, used in combination with the intramolecular parameters of the CHARMM force field, are found to closely reproduce the results of our dispersion-corrected density-functional calculations. The approach outlined can be used to develop Lennard-Jones parameters for any kind of molecular system.

Complete set of homogeneous isotropic analytic solutions in scalar-tensor cosmology with radiation and curvature

NASA Astrophysics Data System (ADS)

Bars, Itzhak; Chen, Shih-Hung; Steinhardt, Paul J.; Turok, Neil

2012-10-01

We study a model of a scalar field minimally coupled to gravity, with a specific potential energy for the scalar field, and include curvature and radiation as two additional parameters. Our goal is to obtain analytically the complete set of configurations of a homogeneous and isotropic universe as a function of time. This leads to a geodesically complete description of the Universe, including the passage through the cosmological singularities, at the classical level. We give all the solutions analytically without any restrictions on the parameter space of the model or initial values of the fields. We find that for generic solutions the Universe goes through a singular (zero-size) bounce by entering a period of antigravity at each big crunch and exiting from it at the following big bang. This happens cyclically again and again without violating the null-energy condition. There is a special subset of geodesically complete nongeneric solutions which perform zero-size bounces without ever entering the antigravity regime in all cycles. For these, initial values of the fields are synchronized and quantized but the parameters of the model are not restricted. There is also a subset of spatial curvature-induced solutions that have finite-size bounces in the gravity regime and never enter the antigravity phase. These exist only within a small continuous domain of parameter space without fine-tuning the initial conditions. To obtain these results, we identified 25 regions of a 6-parameter space in which the complete set of analytic solutions are explicitly obtained.

Application of an automatic approach to calibrate the NEMURO nutrient-phytoplankton-zooplankton food web model in the Oyashio region

NASA Astrophysics Data System (ADS)

Ito, Shin-ichi; Yoshie, Naoki; Okunishi, Takeshi; Ono, Tsuneo; Okazaki, Yuji; Kuwata, Akira; Hashioka, Taketo; Rose, Kenneth A.; Megrey, Bernard A.; Kishi, Michio J.; Nakamachi, Miwa; Shimizu, Yugo; Kakehi, Shigeho; Saito, Hiroaki; Takahashi, Kazutaka; Tadokoro, Kazuaki; Kusaka, Akira; Kasai, Hiromi

2010-10-01

The Oyashio region in the western North Pacific supports high biological productivity and has been well monitored. We applied the NEMURO (North Pacific Ecosystem Model for Understanding Regional Oceanography) model to simulate the nutrients, phytoplankton, and zooplankton dynamics. Determination of parameters values is very important, yet ad hoc calibration methods are often used. We used the automatic calibration software PEST (model-independent Parameter ESTimation), which has been used previously with NEMURO but in a system without ontogenetic vertical migration of the large zooplankton functional group. Determining the performance of PEST with vertical migration, and obtaining a set of realistic parameter values for the Oyashio, will likely be useful in future applications of NEMURO. Five identical twin simulation experiments were performed with the one-box version of NEMURO. The experiments differed in whether monthly snapshot or averaged state variables were used, in whether state variables were model functional groups or were aggregated (total phytoplankton, small plus large zooplankton), and in whether vertical migration of large zooplankton was included or not. We then applied NEMURO to monthly climatological field data covering 1 year for the Oyashio, and compared model fits and parameter values between PEST-determined estimates and values used in previous applications to the Oyashio region that relied on ad hoc calibration. We substituted the PEST and ad hoc calibrated parameter values into a 3-D version of NEMURO for the western North Pacific, and compared the two sets of spatial maps of chlorophyll- a with satellite-derived data. The identical twin experiments demonstrated that PEST could recover the known model parameter values when vertical migration was included, and that over-fitting can occur as a result of slight differences in the values of the state variables. PEST recovered known parameter values when using monthly snapshots of aggregated state variables, but estimated a different set of parameters with monthly averaged values. Both sets of parameters resulted in good fits of the model to the simulated data. Disaggregating the variables provided to PEST into functional groups did not solve the over-fitting problem, and including vertical migration seemed to amplify the problem. When we used the climatological field data, simulated values with PEST-estimated parameters were closer to these field data than with the previously determined ad hoc set of parameter values. When these same PEST and ad hoc sets of parameter values were substituted into 3-D-NEMURO (without vertical migration), the PEST-estimated parameter values generated spatial maps that were similar to the satellite data for the Kuroshio Extension during January and March and for the subarctic ocean from May to November. With non-linear problems, such as vertical migration, PEST should be used with caution because parameter estimates can be sensitive to how the data are prepared and to the values used for the searching parameters of PEST. We recommend the usage of PEST, or other parameter optimization methods, to generate first-order parameter estimates for simulating specific systems and for insertion into 2-D and 3-D models. The parameter estimates that are generated are useful, and the inconsistencies between simulated values and the available field data provide valuable information on model behavior and the dynamics of the ecosystem.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

A Novel Prediction Method about Single Components of Analog Circuits Based on Complex Field Modeling

PubMed Central

Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments. PMID:25147853

Nonlinear equations of motion for Landau resonance interactions with a whistler mode wave

NASA Technical Reports Server (NTRS)

Inan, U. S.; Tkalcevic, S.

1982-01-01

A simple set of equations is presented for the description of the cyclotron averaged motion of Landau resonant particles in a whistler mode wave propagating at an angle to the static magnetic field. A comparison is conducted of the wave magnetic field and electric field effects for the parameters of the magnetosphere, and the parameter ranges for which the wave magnetic field effects would be negligible are determined. It is shown that the effect of the wave magnetic field can be neglected for low pitch angles, high normal wave angles, and/or high normalized wave frequencies.

Searching the Force Field Electrostatic Multipole Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2016-04-12

We show by tensor decomposition analyses that the molecular electrostatic potential for amino acid peptide models has an effective rank less than twice the number of atoms. This rank indicates the number of parameters that can be derived from the electrostatic potential in a statistically significant way. Using this as a guideline, we investigate different strategies for deriving a reduced set of atomic charges, dipoles, and quadrupoles capable of reproducing the reference electrostatic potential with a low error. A full combinatorial search of selected parameter subspaces for N-methylacetamide and a cysteine peptide model indicates that there are many different parameter sets capable of providing errors close to that of the global minimum. Among the different reduced multipole parameter sets that have low errors, there is consensus that atoms involved in π-bonding require higher order multipole moments. The possible correlation between multipole parameters is investigated by exhaustive searches of combinations of up to four parameters distributed in all possible ways on all possible atomic sites. These analyses show that there is no advantage in considering combinations of multipoles compared to a simple approach where the importance of each multipole moment is evaluated sequentially. When combined with possible weighting factors related to the computational efficiency of each type of multipole moment, this may provide a systematic strategy for determining a computational efficient representation of the electrostatic component in force field calculations.

Manual hierarchical clustering of regional geochemical data using a Bayesian finite mixture model

USGS Publications Warehouse

Ellefsen, Karl J.; Smith, David

2016-01-01

Interpretation of regional scale, multivariate geochemical data is aided by a statistical technique called “clustering.” We investigate a particular clustering procedure by applying it to geochemical data collected in the State of Colorado, United States of America. The clustering procedure partitions the field samples for the entire survey area into two clusters. The field samples in each cluster are partitioned again to create two subclusters, and so on. This manual procedure generates a hierarchy of clusters, and the different levels of the hierarchy show geochemical and geological processes occurring at different spatial scales. Although there are many different clustering methods, we use Bayesian finite mixture modeling with two probability distributions, which yields two clusters. The model parameters are estimated with Hamiltonian Monte Carlo sampling of the posterior probability density function, which usually has multiple modes. Each mode has its own set of model parameters; each set is checked to ensure that it is consistent both with the data and with independent geologic knowledge. The set of model parameters that is most consistent with the independent geologic knowledge is selected for detailed interpretation and partitioning of the field samples.

Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach.

PubMed

Stroet, Martin; Koziara, Katarzyna B; Malde, Alpeshkumar K; Mark, Alan E

2017-12-12

A general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (parameter space mapping). The consideration of surfaces in parameter space as opposed to local values or gradients leads to a better understanding of the relationships between the parameters being optimized and a given set of target data. This in turn enables for a range of target data from multiple molecules to be combined in a robust manner and for the optimal region of parameter space to be trivially identified. The effectiveness of the approach is illustrated by using the method to refine the chlorine 6-12 Lennard-Jones parameters against experimental solvation free enthalpies in water and hexane as well as the density and heat of vaporization of the liquid at atmospheric pressure for a set of 10 aromatic-chloro compounds simultaneously. Single-step perturbation is used to efficiently calculate solvation free enthalpies for a wide range of parameter combinations. The capacity of this approach to parametrize accurate and transferrable force fields is discussed.

Validation of Interannual Differences of AIRS Monthly Mean Parameters

NASA Technical Reports Server (NTRS)

Susskind, Joel; Iredell, Lena; Keita, Fricky; Molnar, Gyula

2005-01-01

Monthly mean fields of select geophysical parameters derived from analysis of AIRS/AMSU data, and their interannual differences, are shown and compared with analogous fields derived from other sources. All AIRS fields are derived using the AIRS Science Team Version 4 algorithm. Monthly mean results are shown for January 2004, as are interannual differences between January 2004 and January 2003. AIRS temperature and water vapor profile fields are compared with monthly mean collocated ECMWF 3 hour forecast and monthly mean TOVS Pathfinder Path A data. AIRS Tropospheric and Stratospheric coarse climate indicators are compared with analogous MSU products derived by Spencer and christy and found in the TOVS Pathfinder Path A data set. Total ozone is compared with results produced by TOMS. OLR is compared with OLR derived using CERES data and found in the TOVS Pathfinder Path A data set. AIRS results agree well in all cases, especially in the interannual difference sense.

A Generalized 2D-Dynamical Mean-Field Ising Model with a Rich Set of Bifurcations (Inspired and Applied to Financial Crises)

NASA Astrophysics Data System (ADS)

Smug, Damian; Sornette, Didier; Ashwin, Peter

We analyze an extended version of the dynamical mean-field Ising model. Instead of classical physical representation of spins and external magnetic field, the model describes traders' opinion dynamics. The external field is endogenized to represent a smoothed moving average of the past state variable. This model captures in a simple set-up the interplay between instantaneous social imitation and past trends in social coordinations. We show the existence of a rich set of bifurcations as a function of the two parameters quantifying the relative importance of instantaneous versus past social opinions on the formation of the next value of the state variable. Moreover, we present a thorough analysis of chaotic behavior, which is exhibited in certain parameter regimes. Finally, we examine several transitions through bifurcation curves and study how they could be understood as specific market scenarios. We find that the amplitude of the corrections needed to recover from a crisis and to push the system back to “normal” is often significantly larger than the strength of the causes that led to the crisis itself.

Nimbus 7 earth radiation budget wide field of view climate data set improvement. II - Deconvolution of earth radiation budget products and consideration of 1982-1983 El Nino event

NASA Technical Reports Server (NTRS)

Ardanuy, Phillip E.; Hucek, Richard R.; Groveman, Brian S.; Kyle, H. Lee

1987-01-01

A deconvolution technique is employed that permits recovery of daily averaged earth radiation budget (ERB) parameters at the top of the atmosphere from a set of the Nimbus 7 ERB wide field of view (WFOV) measurements. Improvements in both the spatial resolution of the resultant fields and in the fidelity of the time averages is obtained. The algorithm is evaluated on a set of months during the period 1980-1983. The albedo, outgoing long-wave radiation, and net radiation parameters are analyzed. The amplitude and phase of the quasi-stationary patterns that appear in the spatially deconvolved fields describe the radiation budget components for 'normal' as well as the El Nino/Southern Oscillation (ENSO) episode years. They delineate the seasonal development of large-scale features inherent in the earth's radiation budget as well as the natural variability of interannual differences. These features are underscored by the powerful emergence of the 1982-1983 ENSO event in the fields displayed. The conclusion is that with this type of resolution enhancement, WFOV radiometers provide a useful tool for the observation of the contemporary climate and its variability.

Neuro-genetic system for optimization of GMI samples sensitivity.

PubMed

Pitta Botelho, A C O; Vellasco, M M B R; Hall Barbosa, C R; Costa Silva, E

2016-03-01

Magnetic sensors are largely used in several engineering areas. Among them, magnetic sensors based on the Giant Magnetoimpedance (GMI) effect are a new family of magnetic sensing devices that have a huge potential for applications involving measurements of ultra-weak magnetic fields. The sensitivity of magnetometers is directly associated with the sensitivity of their sensing elements. The GMI effect is characterized by a large variation of the impedance (magnitude and phase) of a ferromagnetic sample, when subjected to a magnetic field. Recent studies have shown that phase-based GMI magnetometers have the potential to increase the sensitivity by about 100 times. The sensitivity of GMI samples depends on several parameters, such as sample length, external magnetic field, DC level and frequency of the excitation current. However, this dependency is yet to be sufficiently well-modeled in quantitative terms. So, the search for the set of parameters that optimizes the samples sensitivity is usually empirical and very time consuming. This paper deals with this problem by proposing a new neuro-genetic system aimed at maximizing the impedance phase sensitivity of GMI samples. A Multi-Layer Perceptron (MLP) Neural Network is used to model the impedance phase and a Genetic Algorithm uses the information provided by the neural network to determine which set of parameters maximizes the impedance phase sensitivity. The results obtained with a data set composed of four different GMI sample lengths demonstrate that the neuro-genetic system is able to correctly and automatically determine the set of conditioning parameters responsible for maximizing their phase sensitivities. Copyright © 2015 Elsevier Ltd. All rights reserved.

An improved model for the Earth's gravity field

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Shum, C. K.; Yuan, D. N.; Ries, J. C.; Schutz, B. E.

1989-01-01

An improved model for the Earth's gravity field, TEG-1, was determined using data sets from fourteen satellites, spanning the inclination ranges from 15 to 115 deg, and global surface gravity anomaly data. The satellite measurements include laser ranging data, Doppler range-rate data, and satellite-to-ocean radar altimeter data measurements, which include the direct height measurement and the differenced measurements at ground track crossings (crossover measurements). Also determined was another gravity field model, TEG-1S, which included all the data sets in TEG-1 with the exception of direct altimeter data. The effort has included an intense scrutiny of the gravity field solution methodology. The estimated parameters included geopotential coefficients complete to degree and order 50 with selected higher order coefficients, ocean and solid Earth tide parameters, Doppler tracking station coordinates and the quasi-stationary sea surface topography. Extensive error analysis and calibration of the formal covariance matrix indicate that the gravity field model is a significant improvement over previous models and can be used for general applications in geodesy.

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

PubMed

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

2014-12-26

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

Bottled SAFT: A Web App Providing SAFT-γ Mie Force Field Parameters for Thousands of Molecular Fluids.

PubMed

Ervik, Åsmund; Mejía, Andrés; Müller, Erich A

2016-09-26

Coarse-grained molecular simulation has become a popular tool for modeling simple and complex fluids alike. The defining aspects of a coarse grained model are the force field parameters, which must be determined for each particular fluid. Because the number of molecular fluids of interest in nature and in engineering processes is immense, constructing force field parameter tables by individually fitting to experimental data is a futile task. A step toward solving this challenge was taken recently by Mejía et al., who proposed a correlation that provides SAFT-γ Mie force field parameters for a fluid provided one knows the critical temperature, the acentric factor and a liquid density, all relatively accessible properties. Building on this, we have applied the correlation to more than 6000 fluids, and constructed a web application, called "Bottled SAFT", which makes this data set easily searchable by CAS number, name or chemical formula. Alternatively, the application allows the user to calculate parameters for components not present in the database. Once the intermolecular potential has been found through Bottled SAFT, code snippets are provided for simulating the desired substance using the "raaSAFT" framework, which leverages established molecular dynamics codes to run the simulations. The code underlying the web application is written in Python using the Flask microframework; this allows us to provide a modern high-performance web app while also making use of the scientific libraries available in Python. Bottled SAFT aims at taking the complexity out of obtaining force field parameters for a wide range of molecular fluids, and facilitates setting up and running coarse-grained molecular simulations. The web application is freely available at http://www.bottledsaft.org . The underlying source code is available on Bitbucket under a permissive license.

A variational approach to parameter estimation in ordinary differential equations.

PubMed

Kaschek, Daniel; Timmer, Jens

2012-08-14

Ordinary differential equations are widely-used in the field of systems biology and chemical engineering to model chemical reaction networks. Numerous techniques have been developed to estimate parameters like rate constants, initial conditions or steady state concentrations from time-resolved data. In contrast to this countable set of parameters, the estimation of entire courses of network components corresponds to an innumerable set of parameters. The approach presented in this work is able to deal with course estimation for extrinsic system inputs or intrinsic reactants, both not being constrained by the reaction network itself. Our method is based on variational calculus which is carried out analytically to derive an augmented system of differential equations including the unconstrained components as ordinary state variables. Finally, conventional parameter estimation is applied to the augmented system resulting in a combined estimation of courses and parameters. The combined estimation approach takes the uncertainty in input courses correctly into account. This leads to precise parameter estimates and correct confidence intervals. In particular this implies that small motifs of large reaction networks can be analysed independently of the rest. By the use of variational methods, elements from control theory and statistics are combined allowing for future transfer of methods between the two fields.

The four fixed points of scale invariant single field cosmological models

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

Xue, BingKan, E-mail: bxue@princeton.edu

2012-10-01

We introduce a new set of flow parameters to describe the time dependence of the equation of state and the speed of sound in single field cosmological models. A scale invariant power spectrum is produced if these flow parameters satisfy specific dynamical equations. We analyze the flow of these parameters and find four types of fixed points that encompass all known single field models. Moreover, near each fixed point we uncover new models where the scale invariance of the power spectrum relies on having simultaneously time varying speed of sound and equation of state. We describe several distinctive new modelsmore » and discuss constraints from strong coupling and superluminality.« less

Vector network analyzer ferromagnetic resonance spectrometer with field differential detection

NASA Astrophysics Data System (ADS)

Tamaru, S.; Tsunegi, S.; Kubota, H.; Yuasa, S.

2018-05-01

This work presents a vector network analyzer ferromagnetic resonance (VNA-FMR) spectrometer with field differential detection. This technique differentiates the S-parameter by applying a small binary modulation field in addition to the DC bias field to the sample. By setting the modulation frequency sufficiently high, slow sensitivity fluctuations of the VNA, i.e., low-frequency components of the trace noise, which limit the signal-to-noise ratio of the conventional VNA-FMR spectrometer, can be effectively removed, resulting in a very clean FMR signal. This paper presents the details of the hardware implementation and measurement sequence as well as the data processing and analysis algorithms tailored for the FMR spectrum obtained with this technique. Because the VNA measures a complex S-parameter, it is possible to estimate the Gilbert damping parameter from the slope of the phase variation of the S-parameter with respect to the bias field. We show that this algorithm is more robust against noise than the conventional algorithm based on the linewidth.

The application of time series models to cloud field morphology analysis

NASA Technical Reports Server (NTRS)

Chin, Roland T.; Jau, Jack Y. C.; Weinman, James A.

1987-01-01

A modeling method for the quantitative description of remotely sensed cloud field images is presented. A two-dimensional texture modeling scheme based on one-dimensional time series procedures is adopted for this purpose. The time series procedure used is the seasonal autoregressive, moving average (ARMA) process in Box and Jenkins. Cloud field properties such as directionality, clustering and cloud coverage can be retrieved by this method. It has been demonstrated that a cloud field image can be quantitatively defined by a small set of parameters and synthesized surrogates can be reconstructed from these model parameters. This method enables cloud climatology to be studied quantitatively.

Selection of optimum median-filter-based ambiguity removal algorithm parameters for NSCAT. [NASA scatterometer

NASA Technical Reports Server (NTRS)

Shaffer, Scott; Dunbar, R. Scott; Hsiao, S. Vincent; Long, David G.

1989-01-01

The NASA Scatterometer, NSCAT, is an active spaceborne radar designed to measure the normalized radar backscatter coefficient (sigma0) of the ocean surface. These measurements can, in turn, be used to infer the surface vector wind over the ocean using a geophysical model function. Several ambiguous wind vectors result because of the nature of the model function. A median-filter-based ambiguity removal algorithm will be used by the NSCAT ground data processor to select the best wind vector from the set of ambiguous wind vectors. This process is commonly known as dealiasing or ambiguity removal. The baseline NSCAT ambiguity removal algorithm and the method used to select the set of optimum parameter values are described. An extensive simulation of the NSCAT instrument and ground data processor provides a means of testing the resulting tuned algorithm. This simulation generates the ambiguous wind-field vectors expected from the instrument as it orbits over a set of realistic meoscale wind fields. The ambiguous wind field is then dealiased using the median-based ambiguity removal algorithm. Performance is measured by comparison of the unambiguous wind fields with the true wind fields. Results have shown that the median-filter-based ambiguity removal algorithm satisfies NSCAT mission requirements.

Delineation and Prediction Uncertainty of Areas Contributing Recharge to Selected Well Fields in Wetland and Coastal Settings, Southern Rhode Island

USGS Publications Warehouse

Friesz, Paul J.

2010-01-01

Areas contributing recharge to four well fields in two study sites in southern Rhode Island were delineated on the basis of steady-state groundwater-flow models representing average hydrologic conditions. The wells are screened in sand and gravel deposits in wetland and coastal settings. The groundwater-flow models were calibrated by inverse modeling using nonlinear regression. Summary statistics from nonlinear regression were used to evaluate the uncertainty associated with the predicted areas contributing recharge to the well fields. In South Kingstown, two United Water Rhode Island well fields are in Mink Brook watershed and near Worden Pond and extensive wetlands. Wetland deposits of peat near the well fields generally range in thickness from 5 to 8 feet. Analysis of water-level drawdowns in a piezometer screened beneath the peat during a 20-day pumping period indicated vertical leakage and a vertical hydraulic conductivity for the peat of roughly 0.01 ft/d. The simulated area contributing recharge for average withdrawals of 2,138 gallons per minute during 2003-07 extended to groundwater divides in mostly till and morainal deposits, and it encompassed 2.30 square miles. Most of a sand and gravel mining operation between the well fields was in the simulated contributing area. For the maximum pumping capacity (5,100 gallons per minute), the simulated area contributing recharge expanded to 5.54 square miles. The well fields intercepted most of the precipitation recharge in Mink Brook watershed and in an adjacent small watershed, and simulated streams ceased to flow. The simulated contributing area to the well fields included an area beneath Worden Pond and a remote, isolated area in upland till on the opposite side of Worden Pond from the well fields. About 12 percent of the pumped water was derived from Worden Pond. In Charlestown, the Central Beach Fire District and the East Beach Water Association well fields are on a small (0.85 square mile) peninsula in a coastal setting. The wells are screened in a coarse-grained, ice-proximal part of a morphosequence with saturated thicknesses generally less than 30 feet on the peninsula. The simulated area contributing recharge for the average withdrawal (16 gallons per minute) during 2003-07 was 0.018 square mile. The contributing area extended southwestward from the well fields to a simulated groundwater mound; it underlay part of a small nearby wetland, and it included isolated areas on the side of the wetland opposite the well fields. For the maximum pumping rate (230 gallons per minute), the simulated area contributing recharge (0.26 square mile) expanded in all directions; it included a till area on the peninsula, and it underlay part of a nearby pond. Because the well fields are screened in a thin aquifer, simulated groundwater traveltimes from recharge locations to the discharging wells were short: 94 percent of the traveltimes were 10 years or less, and the median traveltime was 1.3 years. Model-prediction uncertainty was evaluated using a Monte Carlo analysis; the parameter variance-covariance matrix from nonlinear regression was used to create parameter sets for the analysis. Important parameters for model prediction that could not be estimated by nonlinear regression were incorporated into the variance-covariance matrix. For the South Kingstown study site, observations provided enough information to constrain the uncertainty of these parameters within realistic ranges, but for the Charlestown study site, prior information on parameters was required. Thus, the uncertainty analysis for the South Kingstown study site was an outcome of calibrating the model to available observations, but the Charlestown study site was also dependent on information provided by the modeler. A water budget and model-fit statistical criteria were used to assess parameter sets so that prediction uncertainty was not overestimated. For the scenarios using maximum pumping rates at both study

Wearable, multimodal, vitals acquisition unit for intelligent field triage.

PubMed

Beck, Christoph; Georgiou, Julius

2016-09-01

In this Letter, the authors describe the characterisation design and development of the authors' wearable, multimodal vitals acquisition unit for intelligent field triage. The unit is able to record the standard electrocardiogram, blood oxygen and body temperature parameters and also has the unique capability to record up to eight custom designed acoustic streams for heart and lung sound auscultation. These acquisition channels are highly synchronised to fully maintain the time correlation of the signals. The unit is a key component enabling systematic and intelligent field triage to continuously acquire vital patient information. With the realised unit a novel data-set with highly synchronised vital signs was recorded. The new data-set may be used for algorithm design in vital sign analysis or decision making. The monitoring unit is the only known body worn system that records standard emergency parameters plus eight multi-channel auscultatory streams and stores the recordings and wirelessly transmits them to mobile response teams.

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

How well do mean field theories of spiking quadratic-integrate-and-fire networks work in realistic parameter regimes?

PubMed

Grabska-Barwińska, Agnieszka; Latham, Peter E

2014-06-01

We use mean field techniques to compute the distribution of excitatory and inhibitory firing rates in large networks of randomly connected spiking quadratic integrate and fire neurons. These techniques are based on the assumption that activity is asynchronous and Poisson. For most parameter settings these assumptions are strongly violated; nevertheless, so long as the networks are not too synchronous, we find good agreement between mean field prediction and network simulations. Thus, much of the intuition developed for randomly connected networks in the asynchronous regime applies to mildly synchronous networks.

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

PubMed Central

Yin, Jian; Fenley, Andrew T.; Henriksen, Niel M.; Gilson, Michael K.

2015-01-01

Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by non-optimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery. PMID:26181208

Electrostatics of cysteine residues in proteins: Parameterization and validation of a simple model

PubMed Central

Salsbury, Freddie R.; Poole, Leslie B.; Fetrow, Jacquelyn S.

2013-01-01

One of the most popular and simple models for the calculation of pKas from a protein structure is the semi-macroscopic electrostatic model MEAD. This model requires empirical parameters for each residue to calculate pKas. Analysis of current, widely used empirical parameters for cysteine residues showed that they did not reproduce expected cysteine pKas; thus, we set out to identify parameters consistent with the CHARMM27 force field that capture both the behavior of typical cysteines in proteins and the behavior of cysteines which have perturbed pKas. The new parameters were validated in three ways: (1) calculation across a large set of typical cysteines in proteins (where the calculations are expected to reproduce expected ensemble behavior); (2) calculation across a set of perturbed cysteines in proteins (where the calculations are expected to reproduce the shifted ensemble behavior); and (3) comparison to experimentally determined pKa values (where the calculation should reproduce the pKa within experimental error). Both the general behavior of cysteines in proteins and the perturbed pKa in some proteins can be predicted reasonably well using the newly determined empirical parameters within the MEAD model for protein electrostatics. This study provides the first general analysis of the electrostatics of cysteines in proteins, with specific attention paid to capturing both the behavior of typical cysteines in a protein and the behavior of cysteines whose pKa should be shifted, and validation of force field parameters for cysteine residues. PMID:22777874

IMAGINE: Interstellar MAGnetic field INference Engine

NASA Astrophysics Data System (ADS)

Steininger, Theo

2018-03-01

IMAGINE (Interstellar MAGnetic field INference Engine) performs inference on generic parametric models of the Galaxy. The modular open source framework uses highly optimized tools and technology such as the MultiNest sampler (ascl:1109.006) and the information field theory framework NIFTy (ascl:1302.013) to create an instance of the Milky Way based on a set of parameters for physical observables, using Bayesian statistics to judge the mismatch between measured data and model prediction. The flexibility of the IMAGINE framework allows for simple refitting for newly available data sets and makes state-of-the-art Bayesian methods easily accessible particularly for random components of the Galactic magnetic field.

Invariant polarimetric contrast parameters of light with Gaussian fluctuations in three dimensions.

PubMed

Réfrégier, Philippe; Roche, Muriel; Goudail, François

2006-01-01

We propose a rigorous definition of the minimal set of parameters that characterize the difference between two partially polarized states of light whose electric fields vary in three dimensions with Gaussian fluctuations. Although two such states are a priori defined by eighteen parameters, we demonstrate that the performance of processing tasks such as detection, localization, or segmentation of spatial or temporal polarization variations is uniquely determined by three scalar functions of these parameters. These functions define a "polarimetric contrast" that simplifies the analysis and the specification of processing techniques on polarimetric signals and images. This result can also be used to analyze the definition of the degree of polarization of a three-dimensional state of light with Gaussian fluctuations in comparison, with respect to its polarimetric contrast parameters, with a totally depolarized light. We show that these contrast parameters are a simple function of the degrees of polarization previously proposed by Barakat [Opt. Acta 30, 1171 (1983)] and Setälä et al. [Phys. Rev. Lett. 88, 123902 (2002)]. Finally, we analyze the dimension of the set of contrast parameters in different particular situations.

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

PubMed Central

Noid, W. G.; Liu, Pu; Wang, Yanting; Chu, Jhih-Wei; Ayton, Gary S.; Izvekov, Sergei; Andersen, Hans C.; Voth, Gregory A.

2008-01-01

The multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005);J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same system. The companion paper proved that, if no restrictions regarding the form of the CG interaction potential are introduced and if the equilibrium distribution of the atomistic model has been adequately sampled, then the MS-CG variational principle determines the exact many-body potential of mean force (PMF) governing the equilibrium distribution of CG sites generated by the atomistic model. In practice, though, CG force fields are not completely flexible, but only include particular types of interactions between CG sites, e.g., nonbonded forces between pairs of sites. If the CG force field depends linearly on the force field parameters, then the vector valued functions that relate the CG forces to these parameters determine a set of basis vectors that span a vector subspace of CG force fields. The companion paper introduced a distance metric for the vector space of CG force fields and proved that the MS-CG variational principle determines the CG force force field that is within that vector subspace and that is closest to the force field determined by the many-body PMF. The present paper applies the MS-CG variational principle for parametrizing molecular CG force fields and derives a linear least squares problem for the parameter set determining the optimal approximation to this many-body PMF. Linear systems of equations for these CG force field parameters are derived and analyzed in terms of equilibrium structural correlation functions. Numerical calculations for a one-site CG model of methanol and a molecular CG model of the EMIM+∕NO3− ionic liquid are provided to illustrate the method. PMID:18601325

Parameter estimation uncertainty: Comparing apples and apples?

NASA Astrophysics Data System (ADS)

Hart, D.; Yoon, H.; McKenna, S. A.

2012-12-01

Given a highly parameterized ground water model in which the conceptual model of the heterogeneity is stochastic, an ensemble of inverse calibrations from multiple starting points (MSP) provides an ensemble of calibrated parameters and follow-on transport predictions. However, the multiple calibrations are computationally expensive. Parameter estimation uncertainty can also be modeled by decomposing the parameterization into a solution space and a null space. From a single calibration (single starting point) a single set of parameters defining the solution space can be extracted. The solution space is held constant while Monte Carlo sampling of the parameter set covering the null space creates an ensemble of the null space parameter set. A recently developed null-space Monte Carlo (NSMC) method combines the calibration solution space parameters with the ensemble of null space parameters, creating sets of calibration-constrained parameters for input to the follow-on transport predictions. Here, we examine the consistency between probabilistic ensembles of parameter estimates and predictions using the MSP calibration and the NSMC approaches. A highly parameterized model of the Culebra dolomite previously developed for the WIPP project in New Mexico is used as the test case. A total of 100 estimated fields are retained from the MSP approach and the ensemble of results defining the model fit to the data, the reproduction of the variogram model and prediction of an advective travel time are compared to the same results obtained using NSMC. We demonstrate that the NSMC fields based on a single calibration model can be significantly constrained by the calibrated solution space and the resulting distribution of advective travel times is biased toward the travel time from the single calibrated field. To overcome this, newly proposed strategies to employ a multiple calibration-constrained NSMC approach (M-NSMC) are evaluated. Comparison of the M-NSMC and MSP methods suggests that M-NSMC can provide a computationally efficient and practical solution for predictive uncertainty analysis in highly nonlinear and complex subsurface flow and transport models. This material is based upon work supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Continued development of a detailed model of arc discharge dynamics

NASA Technical Reports Server (NTRS)

Beers, B. L.; Pine, V. W.; Ives, S. T.

1982-01-01

Using a previously developed set of codes (SEMC, CASCAD, ACORN), a parametric study was performed to quantify the parameters which describe the development of a single electron indicated avalanche into a negative tip streamer. The electron distribution function in Teflon is presented for values of the electric field in the range of four-hundred million volts/meter to four billon volts/meter. A formulation of the scattering parameters is developed which shows that the transport can be represented by three independent variables. The distribution of ionization sites is used to indicate an avalanche. The self consistent evolution of the avalanche is computed over the parameter range of scattering set.

Concerning the Development of the Wide-Field Optics for WFXT Including Methods of Optimizing X-Ray Optical Prescriptions for Wide-Field Applications

NASA Technical Reports Server (NTRS)

Weisskopf, M. C.; Elsner, R. F.; O'Dell, S. L.; Ramsey, B. D.

2010-01-01

We present a progress report on the various endeavors we are undertaking at MSFC in support of the Wide Field X-Ray Telescope development. In particular we discuss assembly and alignment techniques, in-situ polishing corrections, and the results of our efforts to optimize mirror prescriptions including polynomial coefficients, relative shell displacements, detector placements and tilts. This optimization does not require a blind search through the multi-dimensional parameter space. Under the assumption that the parameters are small enough so that second order expansions are valid, we show that the performance at the detector can be expressed as a quadratic function with numerical coefficients derived from a ray trace through the underlying Wolter I optic. The optimal values for the parameters are found by solving the linear system of equations creating by setting derivatives of this function with respect to each parameter to zero.

Support vector machines-based modelling of seismic liquefaction potential

NASA Astrophysics Data System (ADS)

Pal, Mahesh

2006-08-01

This paper investigates the potential of support vector machines (SVM)-based classification approach to assess the liquefaction potential from actual standard penetration test (SPT) and cone penetration test (CPT) field data. SVMs are based on statistical learning theory and found to work well in comparison to neural networks in several other applications. Both CPT and SPT field data sets is used with SVMs for predicting the occurrence and non-occurrence of liquefaction based on different input parameter combination. With SPT and CPT test data sets, highest accuracy of 96 and 97%, respectively, was achieved with SVMs. This suggests that SVMs can effectively be used to model the complex relationship between different soil parameter and the liquefaction potential. Several other combinations of input variable were used to assess the influence of different input parameters on liquefaction potential. Proposed approach suggest that neither normalized cone resistance value with CPT data nor the calculation of standardized SPT value is required with SPT data. Further, SVMs required few user-defined parameters and provide better performance in comparison to neural network approach.

Intrinsically incompatible crystal (ligand) field parameter sets for transition ions at orthorhombic and lower symmetry sites in crystals and their implications

NASA Astrophysics Data System (ADS)

Rudowicz, C.; Gnutek, P.

2010-01-01

Central quantities in spectroscopy and magnetism of transition ions in crystals are crystal (ligand) field parameters (CFPs). For orthorhombic, monoclinic, and triclinic site symmetry CF analysis is prone to misinterpretations due to large number of CFPs and existence of correlated sets of alternative CFPs. In this review, we elucidate the intrinsic features of orthorhombic and lower symmetry CFPs and their implications. The alternative CFP sets, which yield identical energy levels, belong to different regions of CF parameter space and hence are intrinsically incompatible. Only their ‘images’ representing CFP sets expressed in the same region of CF parameter space may be directly compared. Implications of these features for fitting procedures and meaning of fitted CFPs are categorized into negative: pitfalls and positive: blessings. As a case study, the CFP sets for Tm 3+ ions in KLu(WO 4) 2 are analysed and shown to be intrinsically incompatible. Inadvertent, so meaningless, comparisons of incompatible CFP sets result in various pitfalls, e.g., controversial claims about the values of CFPs obtained by other researchers as well as incorrect structural conclusions or faulty systematics of CF parameters across rare-earth ion series based on relative magnitudes of incompatible CFPs. Such pitfalls bear on interpretation of, e.g., optical spectroscopy, inelastic neutron scattering, and magnetic susceptibility data. An extensive survey of pertinent literature was carried out to assess recognition of compatibility problems. Great portion of available orthorhombic and lower symmetry CFP sets are found intrinsically incompatible, yet these problems and their implications appear barely recognized. The considerable extent and consequences of pitfalls revealed by our survey call for concerted remedial actions of researchers. A general approach based on the rhombicity ratio standardization may solve compatibility problems. Wider utilization of alternative CFP sets in the multiple correlated fitting techniques may improve reliability ( blessing) of fitted CFPs. This review may be of interest to a broad range of researchers from condensed matter physicists to physical chemists working on, e.g., high temperature superconductors, luminescent, optoelectronic, laser, and magnetic materials.

Feature Extraction for Pose Estimation. A Comparison Between Synthetic and Real IR Imagery

DTIC Science & Technology

1991-12-01

determine the orientation of the sensor relative to the target ....... ........................ 33 4. Effects of changing sensor and target parameters...Reference object is a T-62 tank facing the viewer (sensor/target parameters set equal to zero). NOTE: Changing the target parameters produces...anomalous results. For these images, the field of view (FOV) was not changed .......................... 35 5. Image anomalies from changing the target

Study of hot thermally fissile nuclei using relativistic mean field theory

NASA Astrophysics Data System (ADS)

Quddus, Abdul; Naik, K. C.; Patra, S. K.

2018-07-01

We have studied the properties of hot 234,236U and 240Pu nuclei in the framework of relativistic mean field formalism. The recently developed FSUGarnet and IOPB-I parameter sets are implemented for the first time to deform nuclei at finite temperature. The results are compared with the well known NL3 set. The said isotopes are structurally important because of the thermally fissile nature of 233,235U and 239Pu as these nuclei (234,236U and 240Pu) are formed after the absorption of a thermal neutron, which undergoes fission. Here, we have evaluated the nuclear properties, such as shell correction energy, neutron-skin thickness, quadrupole and hexadecapole deformation parameters and asymmetry energy coefficient for these nuclei as a function of temperature.

Parameter estimation applied to Nimbus 6 wide-angle longwave radiation measurements

NASA Technical Reports Server (NTRS)

Green, R. N.; Smith, G. L.

1978-01-01

A parameter estimation technique was used to analyze the August 1975 Nimbus 6 Earth radiation budget data to demonstrate the concept of deconvolution. The longwave radiation field at the top of the atmosphere is defined from satellite data by a fifth degree and fifth order spherical harmonic representation. The variations of the major features of the radiation field are defined by analyzing the data separately for each two-day duty cycle. A table of coefficient values for each spherical harmonic representation is given along with global mean, gradients, degree variances, and contour plots. In addition, the entire data set is analyzed to define the monthly average radiation field.

MICROSCOPE Mission: First Constraints on the Violation of the Weak Equivalence Principle by a Light Scalar Dilaton

NASA Astrophysics Data System (ADS)

Bergé, Joel; Brax, Philippe; Métris, Gilles; Pernot-Borràs, Martin; Touboul, Pierre; Uzan, Jean-Philippe

2018-04-01

The existence of a light or massive scalar field with a coupling to matter weaker than gravitational strength is a possible source of violation of the weak equivalence principle. We use the first results on the Eötvös parameter by the MICROSCOPE experiment to set new constraints on such scalar fields. For a massive scalar field of mass smaller than 10-12 eV (i.e., range larger than a few 1 05 m ), we improve existing constraints by one order of magnitude to |α |<10-11 if the scalar field couples to the baryon number and to |α |<10-12 if the scalar field couples to the difference between the baryon and the lepton numbers. We also consider a model describing the coupling of a generic dilaton to the standard matter fields with five parameters, for a light field: We find that, for masses smaller than 10-12 eV , the constraints on the dilaton coupling parameters are improved by one order of magnitude compared to previous equivalence principle tests.

MICROSCOPE Mission: First Constraints on the Violation of the Weak Equivalence Principle by a Light Scalar Dilaton.

PubMed

Bergé, Joel; Brax, Philippe; Métris, Gilles; Pernot-Borràs, Martin; Touboul, Pierre; Uzan, Jean-Philippe

2018-04-06

The existence of a light or massive scalar field with a coupling to matter weaker than gravitational strength is a possible source of violation of the weak equivalence principle. We use the first results on the Eötvös parameter by the MICROSCOPE experiment to set new constraints on such scalar fields. For a massive scalar field of mass smaller than 10^{-12}  eV (i.e., range larger than a few 10^{5}  m), we improve existing constraints by one order of magnitude to |α|<10^{-11} if the scalar field couples to the baryon number and to |α|<10^{-12} if the scalar field couples to the difference between the baryon and the lepton numbers. We also consider a model describing the coupling of a generic dilaton to the standard matter fields with five parameters, for a light field: We find that, for masses smaller than 10^{-12}  eV, the constraints on the dilaton coupling parameters are improved by one order of magnitude compared to previous equivalence principle tests.

Electrostatics of cysteine residues in proteins: parameterization and validation of a simple model.

PubMed

Salsbury, Freddie R; Poole, Leslie B; Fetrow, Jacquelyn S

2012-11-01

One of the most popular and simple models for the calculation of pK(a) s from a protein structure is the semi-macroscopic electrostatic model MEAD. This model requires empirical parameters for each residue to calculate pK(a) s. Analysis of current, widely used empirical parameters for cysteine residues showed that they did not reproduce expected cysteine pK(a) s; thus, we set out to identify parameters consistent with the CHARMM27 force field that capture both the behavior of typical cysteines in proteins and the behavior of cysteines which have perturbed pK(a) s. The new parameters were validated in three ways: (1) calculation across a large set of typical cysteines in proteins (where the calculations are expected to reproduce expected ensemble behavior); (2) calculation across a set of perturbed cysteines in proteins (where the calculations are expected to reproduce the shifted ensemble behavior); and (3) comparison to experimentally determined pK(a) values (where the calculation should reproduce the pK(a) within experimental error). Both the general behavior of cysteines in proteins and the perturbed pK(a) in some proteins can be predicted reasonably well using the newly determined empirical parameters within the MEAD model for protein electrostatics. This study provides the first general analysis of the electrostatics of cysteines in proteins, with specific attention paid to capturing both the behavior of typical cysteines in a protein and the behavior of cysteines whose pK(a) should be shifted, and validation of force field parameters for cysteine residues. Copyright © 2012 Wiley Periodicals, Inc.

Analyzing Electric Field Morphology Through Data-Model Comparisons of the GEM IM/S Assessment Challenge Events

NASA Technical Reports Server (NTRS)

Liemohn, Michael W.; Ridley, Aaron J.; Kozyra, Janet U.; Gallagher, Dennis L.; Thomsen, Michelle F.; Henderson, Michael G.; Denton, Michael H.; Brandt, Pontus C.; Goldstein, Jerry

2006-01-01

The storm-time inner magnetospheric electric field morphology and dynamics are assessed by comparing numerical modeling results of the plasmasphere and ring current with many in situ and remote sensing data sets. Two magnetic storms are analyzed, April 22,2001 and October 21-23,2001, which are the events selected for the Geospace Environment Modeling (GEM) Inner Magnetosphere/Storms (IM/S) Assessment Challenge (IMSAC). The IMSAC seeks to quantify the accuracy of inner magnetospheric models as well as synthesize our understanding of this region. For each storm, the ring current-atmosphere interaction model (RAM) and the dynamic global core plasma model (DGCPM) were run together with various settings for the large-scale convection electric field and the nightside ionospheric conductance. DGCPM plasmaspheric parameters were compared with IMAGE-EUV plasmapause extractions and LANL-MPA plume locations and velocities. RAM parameters were compared with Dst*, LANL-MPA fluxes and moments, IMAGE-MENA images, and IMAGE-HENA images. Both qualitative and quantitative comparisons were made to determine the electric field morphology that allows the model results to best fit the plasma data at various times during these events. The simulations with self-consistent electric fields were, in general, better than those with prescribed field choices. This indicates that the time-dependent modulation of the inner magnetospheric electric fields by the nightside ionosphere is quite significant for accurate determination of these fields (and their effects). It was determined that a shielded Volland-Stern field description driven by the 3-hour Kp index yields accurate results much of the time, but can be quite inconsistent. The modified Mcllwain field description clearly lagged in overall accuracy compared to the other fields, but matched some data sets (like Dst*) quite well. The rankings between the simulations varied depending on the storm and the individual data sets, indicating that each field description did well for some place, time, and energy range during the events, as well as doing less well in other places, times, and energies. Several unresolved issues regarding the storm-time inner magnetospheric electric field are discussed.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Methods of Optimizing X-Ray Optical Prescriptions for Wide-Field Applications

NASA Technical Reports Server (NTRS)

Elsner, R. F.; O'Dell, S. L.; Ramsey, B. D.; Weisskopf, M. C.

2010-01-01

We are working on the development of a method for optimizing wide-field x-ray telescope mirror prescriptions, including polynomial coefficients, mirror shell relative displacements, and (assuming 4 focal plane detectors) detector placement and tilt that does not require a search through the multi-dimensional parameter space. Under the assumption that the parameters are small enough that second order expansions are valid, we show that the performance at the detector surface can be expressed as a quadratic function of the parameters with numerical coefficients derived from a ray trace through the underlying Wolter I optic. The best values for the parameters are found by solving the linear system of equations creating by setting derivatives of this function with respect to each parameter to zero. We describe the present status of this development effort.

Optimizing Protein-Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field.

PubMed

Chapman, Dail E; Steck, Jonathan K; Nerenberg, Paul S

2014-01-14

The quality of molecular dynamics (MD) simulations relies heavily on the accuracy of the underlying force field. In recent years, considerable effort has been put into developing more accurate dihedral angle potentials for MD force fields, but relatively little work has focused on the nonbonded parameters, many of which are two decades old. In this work, we assess the accuracy of protein-protein van der Waals interactions in the AMBER ff9x/ff12 force field. Across a test set of 44 neat organic liquids containing the moieties present in proteins, we find root-mean-square (RMS) errors of 1.26 kcal/mol in enthalpy of vaporization and 0.36 g/cm(3) in liquid densities. We then optimize the van der Waals radii and well depths for all of the relevant atom types using these observables, which lowers the RMS errors in enthalpy of vaporization and liquid density of our validation set to 0.59 kcal/mol (53% reduction) and 0.019 g/cm(3) (46% reduction), respectively. Limitations in our parameter optimization were evident for certain atom types, however, and we discuss the implications of these observations for future force field development.

Digital implementation of a neural network for imaging

NASA Astrophysics Data System (ADS)

Wood, Richard; McGlashan, Alex; Yatulis, Jay; Mascher, Peter; Bruce, Ian

2012-10-01

This paper outlines the design and testing of a digital imaging system that utilizes an artificial neural network with unsupervised and supervised learning to convert streaming input (real time) image space into parameter space. The primary objective of this work is to investigate the effectiveness of using a neural network to significantly reduce the information density of streaming images so that objects can be readily identified by a limited set of primary parameters and act as an enhanced human machine interface (HMI). Many applications are envisioned including use in biomedical imaging, anomaly detection and as an assistive device for the visually impaired. A digital circuit was designed and tested using a Field Programmable Gate Array (FPGA) and an off the shelf digital camera. Our results indicate that the networks can be readily trained when subject to limited sets of objects such as the alphabet. We can also separate limited object sets with rotational and positional invariance. The results also show that limited visual fields form with only local connectivity.

Optimizing Nanoscale Quantitative Optical Imaging of Subfield Scattering Targets

PubMed Central

Henn, Mark-Alexander; Barnes, Bryan M.; Zhou, Hui; Sohn, Martin; Silver, Richard M.

2016-01-01

The full 3-D scattered field above finite sets of features has been shown to contain a continuum of spatial frequency information, and with novel optical microscopy techniques and electromagnetic modeling, deep-subwavelength geometrical parameters can be determined. Similarly, by using simulations, scattering geometries and experimental conditions can be established to tailor scattered fields that yield lower parametric uncertainties while decreasing the number of measurements and the area of such finite sets of features. Such optimized conditions are reported through quantitative optical imaging in 193 nm scatterfield microscopy using feature sets up to four times smaller in area than state-of-the-art critical dimension targets. PMID:27805660

A systematic study of superheavy nuclei for Z = 114 and beyond using the relativistic mean field approach

NASA Astrophysics Data System (ADS)

Patra, S. K.; Wu, Cheng-Li; Praharaj, C. R.; Gupta, Raj K.

1999-05-01

We have studied the structural properties of even-even, neutron deficient, Z = 114-126, superheavy nuclei in the mass region A ˜ 270-320, using an axially deformed relativistic mean field model. The calculations are performed with three parameter sets (NL1, TM1 and NL-SH), in order to see the dependence of the structural properties on the force used. The calculated ground state shapes are found to be parameter dependent. For some parameter sets, many of the nuclei are degenerate in their ground state configuration. Special attention is given to the investigation of the magic structures (spherical shell closures) in the superheavy region. We find that some known magic numbers are absent and new closed shells are predicted. Large shell gaps appear at Z = 80, 92, (114), 120 and 138, N = 138, (164), (172), 184, (198), (228) and 258, irrespective of the parameter sets used. The numbers in parenthesis are those which correspond to relatively smaller gaps. The existence of new magic numbers in the valley of superheavy elements is discussed. It is suggested that nuclei around Z = 114 and N = 164 ˜ 172 could be considered as candidates for the next search of superheavy nuclei. The existence of superheavy islands around Z = 120 and N = 172 or N = 184 double shell closure is also discussed.

Wearable, multimodal, vitals acquisition unit for intelligent field triage

PubMed Central

Georgiou, Julius

2016-01-01

In this Letter, the authors describe the characterisation design and development of the authors’ wearable, multimodal vitals acquisition unit for intelligent field triage. The unit is able to record the standard electrocardiogram, blood oxygen and body temperature parameters and also has the unique capability to record up to eight custom designed acoustic streams for heart and lung sound auscultation. These acquisition channels are highly synchronised to fully maintain the time correlation of the signals. The unit is a key component enabling systematic and intelligent field triage to continuously acquire vital patient information. With the realised unit a novel data-set with highly synchronised vital signs was recorded. The new data-set may be used for algorithm design in vital sign analysis or decision making. The monitoring unit is the only known body worn system that records standard emergency parameters plus eight multi-channel auscultatory streams and stores the recordings and wirelessly transmits them to mobile response teams. PMID:27733926

Energy levels of a hydrogenic impurity in a parabolic quantum well with a magnetic field

NASA Astrophysics Data System (ADS)

Zang, J. X.; Rustgi, M. L.

1993-07-01

In this paper, we present a calculation of the energy levels of a hydrogenic impurity (or a hydrogenic atom) at the bottom of a one-dimensional parabolic quantum well with a magnetic field normal to the plane of the well. The finite-basis-set variational method is used to calculate the ground state and the excited states with major quantum number less than or equal to 3. The limit of small radial distance and the limit of great radial distance are considered to choose a set of proper basis functions. The results in the limit that the parabolic parameter α=0 are compared with the data of Rösner et al. [J. Phys. B 17, 29 (1984)]. The comparison shows that the present calculation is quite accurate. It is found that the energy levels increase with increasing parabolic parameter α and increase with increasing normalized magnetic-field strength γ except those levels with magnetic quantum number m<0 at small γ.

Gaugeon formalism for the second-rank antisymmetric tensor gauge fields

NASA Astrophysics Data System (ADS)

Aochi, Masataka; Endo, Ryusuke; Miura, Hikaru

2018-02-01

We present a BRST symmetric gaugeon formalism for the second-rank antisymmetric tensor gauge fields. A set of vector gaugeon fields is introduced as a quantum gauge freedom. One of the gaugeon fields satisfies a higher-derivative field equation; this property is necessary to change the gauge-fixing parameter of the antisymmetric tensor gauge field. A naive Lagrangian for the vector gaugeon fields is itself invariant under a gauge transformation for the vector gaugeon field. The Lagrangian of our theory includes the gauge-fixing terms for the gaugeon fields and corresponding Faddeev-Popov ghost terms.

Gravity Field of Venus and Comparison with Earth

NASA Technical Reports Server (NTRS)

Bowin, C.

1985-01-01

The acceleration (gravity) anomaly estimates by spacecraft tracking, determined from Doppler residuals, are components of the gravity field directed along the spacecraft Earth line of sight (LOS). These data constitute a set of vector components of a planet's gravity field, the specific component depending upon where the Earth happened to be at the time of each measurement, and they are at varying altitudes above the planet surface. From this data set the gravity field vector components were derived using the method of harmonic splines which imposes a smoothness criterion to select a gravity model compatible with the LOS data. Given the piecewise model it is now possible to upward and downward continue the field quantities desired with a few parameters unlike some other methods which must return to the full dataset for each desired calculation.

Vacuum Magnetic Field Mapping of the Compact Toroidal Hybrid (CTH)

NASA Astrophysics Data System (ADS)

Peterson, J. T.; Hanson, J.; Hartwell, G. J.; Knowlton, S. F.; Montgomery, C.; Munoz, J.

2007-11-01

Vacuum magnetic field mapping experiments are performed on the CTH torsatron with a movable electron gun and phosphor-coated screen or movable wand at two different toroidal locations. These experiments compare the experimentally measured magnetic configuration produced by the as-built coil set, to the magnetic configuration simulated with the IFT Biot-Savart code using the measured coil set parameters. Efforts to minimize differences between the experimentally measured location of the magnetic axis and its predicted value utilizing a Singular Value Decomposition (SVD) process result in small modifications of the helical coil winding law used to model the vacuum magnetic field geometry of CTH. Because these studies are performed at relatively low fields B = 0.01 - 0.05 T, a uniform ambient magnetic field is included in the minimization procedure.

Efficient geostatistical inversion of transient groundwater flow using preconditioned nonlinear conjugate gradients

NASA Astrophysics Data System (ADS)

Klein, Ole; Cirpka, Olaf A.; Bastian, Peter; Ippisch, Olaf

2017-04-01

In the geostatistical inverse problem of subsurface hydrology, continuous hydraulic parameter fields, in most cases hydraulic conductivity, are estimated from measurements of dependent variables, such as hydraulic heads, under the assumption that the parameter fields are autocorrelated random space functions. Upon discretization, the continuous fields become large parameter vectors with O (104 -107) elements. While cokriging-like inversion methods have been shown to be efficient for highly resolved parameter fields when the number of measurements is small, they require the calculation of the sensitivity of each measurement with respect to all parameters, which may become prohibitive with large sets of measured data such as those arising from transient groundwater flow. We present a Preconditioned Conjugate Gradient method for the geostatistical inverse problem, in which a single adjoint equation needs to be solved to obtain the gradient of the objective function. Using the autocovariance matrix of the parameters as preconditioning matrix, expensive multiplications with its inverse can be avoided, and the number of iterations is significantly reduced. We use a randomized spectral decomposition of the posterior covariance matrix of the parameters to perform a linearized uncertainty quantification of the parameter estimate. The feasibility of the method is tested by virtual examples of head observations in steady-state and transient groundwater flow. These synthetic tests demonstrate that transient data can reduce both parameter uncertainty and time spent conducting experiments, while the presented methods are able to handle the resulting large number of measurements.

Complete set of essential parameters of an effective theory

NASA Astrophysics Data System (ADS)

Ioffe, M. V.; Vereshagin, V. V.

2018-04-01

The present paper continues the series [V. V. Vereshagin, True self-energy function and reducibility in effective scalar theories, Phys. Rev. D 89, 125022 (2014); , 10.1103/PhysRevD.89.125022A. Vereshagin and V. Vereshagin, Resultant parameters of effective theory, Phys. Rev. D 69, 025002 (2004); , 10.1103/PhysRevD.69.025002K. Semenov-Tian-Shansky, A. Vereshagin, and V. Vereshagin, S-matrix renormalization in effective theories, Phys. Rev. D 73, 025020 (2006), 10.1103/PhysRevD.73.025020] devoted to the systematic study of effective scattering theories. We consider matrix elements of the effective Lagrangian monomials (in the interaction picture) of arbitrary high dimension D and show that the full set of corresponding coupling constants contains parameters of both kinds: essential and redundant. Since it would be pointless to formulate renormalization prescriptions for redundant parameters, it is necessary to select the full set of the essential ones. This is done in the present paper for the case of the single scalar field.

1D Cole-Cole inversion of TEM transients influenced by induced polarization

NASA Astrophysics Data System (ADS)

Seidel, Marc; Tezkan, Bülent

2017-03-01

Effects of induced polarization (IP) can have an impact on time-domain electromagnetic measurements (TEM) and may lead to sign reversals in the recorded transients. To study these IP effects on TEM data, a new 1D inversion algorithm was developed for both, the central-loop and the separate-loop TEM configurations using the Cole-Cole relaxation model. 1D forward calculations for a homogeneous half-space were conducted with the aim of analyzing the impacts of the Cole-Cole parameters on TEM transients with respect to possible sign reversals. The forward modelings showed that the variation of different parameters have comparable effects on the TEM transients. This leads to an increasing number of equivalent models as a result of inversion calculations. Subsequently, 1D inversions of synthetic data were performed to study the potentials and limitations of the algorithm regarding the resolution of the Cole-Cole parameters. In order to achieve optimal inversion results, it was essential to error-weight the data points in the direct vicinity of sign reversals. The obtained findings were eventually adopted on the inversion of real field data which contained considerable IP signatures such as sign reversals. One field data set was recorded at the Nakyn kimberlite field in Western Yakutiya, Russia, in the central-loop configuration. Another field data set originates from a waste site in Cologne, Germany, and was measured utilizing the separate-loop configuration.

Analysis of soil moisture extraction algorithm using data from aircraft experiments

NASA Technical Reports Server (NTRS)

Burke, H. H. K.; Ho, J. H.

1981-01-01

A soil moisture extraction algorithm is developed using a statistical parameter inversion method. Data sets from two aircraft experiments are utilized for the test. Multifrequency microwave radiometric data surface temperature, and soil moisture information are contained in the data sets. The surface and near surface ( or = 5 cm) soil moisture content can be extracted with accuracy of approximately 5% to 6% for bare fields and fields with grass cover by using L, C, and X band radiometer data. This technique is used for handling large amounts of remote sensing data from space.

Mixed convection flow of a nanofluid containing gyrotactic microorganisms over a stretching/shrinking sheet in the presence of magnetic field

NASA Astrophysics Data System (ADS)

Aman, Fazlina; Mohamad Khazim, Wan Nor Hafizah Wan; Mansur, Syahira

2017-09-01

Interaction of motile microorganisms and nanoparticles along with buoyancy forces will produce nanofluid bioconvection. Bioconvection happened because of the microorganisms are imposed into the nanofluid to stabilize the nanoparticles to suspend. In this paper, we investigated the problem of mixed convection flow of a nanofluid combined with gyrotactic microorganisms over a stretching/shrinking sheet under the influence of magnetic field. The nonlinear partial differential equations are transformed into a set of five similarities nonlinear ordinary differential equations by using similarity transformation, before being solved numerically. Some of the governing parameters involve in this problem are magnetic parameter, stretching/shrinking parameter, Brownian motion parameter, thermophoresis parameter and Prandtl number. Using tables and graphs, the consequences of numerous parameters on the flow and heat transfer features are examined and discussed. The results indicate that the skin friction coefficient, local Nusselt number, local Sherwood number and local density of the motile microorganisms are strongly affected by the governing parameters.

Limit on the photon mass deduced from Pioneer-10 observations of Jupiter's magnetic field

NASA Technical Reports Server (NTRS)

Davis, L., Jr.; Goldhaber, A. S.; Nieto, M. M.

1975-01-01

Analysis of the Pioneer-10 data on Jupiter's magnetic field, in which the mass of the photon was treated as a free parameter. An upper limit of 8 to the negative 49th grams was set for the photon mass. This is the smallest limit so far obtained from direct measurements.

Simple taper: Taper equations for the field forester

Treesearch

David R. Larsen

2017-01-01

"Simple taper" is set of linear equations that are based on stem taper rates; the intent is to provide taper equation functionality to field foresters. The equation parameters are two taper rates based on differences in diameter outside bark at two points on a tree. The simple taper equations are statistically equivalent to more complex equations. The linear...

Restoration of the covariant gauge α in the initial field of gravity in de Sitter spacetime

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

Cheong, Lee Yen; Yan, Chew Xiao

2014-03-05

The gravitational field generated by a mass term and the initial surface through covariant retarded Green's function for linearized gravity in de Sitter spacetime was studied recently [4, 5] with the covariant gauges set to β = 2/3 and α = 5/3. In this paper we extend the work to restore the gauge parameter α in the field coming from the initial data using the method of shifting the parameter. The α terms in the initial field cancels exactly with the one coming from the source term. Consequently, the correct field configuration, with two equal mass points moving in itsmore » geodesic, one located at the North pole and another one located at the South pole, is reproduced in the whole manifold of de Sitter spacetime.« less

Self-Contained Avionics Sensing and Flight Control System for Small Unmanned Aerial Vehicle

NASA Technical Reports Server (NTRS)

Ingham, John C. (Inventor); Shams, Qamar A. (Inventor); Logan, Michael J. (Inventor); Fox, Robert L. (Inventor); Fox, legal representative, Melanie L. (Inventor); Kuhn, III, Theodore R. (Inventor); Babel, III, Walter C. (Inventor); Fox, legal representative, Christopher L. (Inventor); Adams, James K. (Inventor); Laughter, Sean A. (Inventor)

2011-01-01

A self-contained avionics sensing and flight control system is provided for an unmanned aerial vehicle (UAV). The system includes sensors for sensing flight control parameters and surveillance parameters, and a Global Positioning System (GPS) receiver. Flight control parameters and location signals are processed to generate flight control signals. A Field Programmable Gate Array (FPGA) is configured to provide a look-up table storing sets of values with each set being associated with a servo mechanism mounted on the UAV and with each value in each set indicating a unique duty cycle for the servo mechanism associated therewith. Each value in each set is further indexed to a bit position indicative of a unique percentage of a maximum duty cycle for the servo mechanism associated therewith. The FPGA is further configured to provide a plurality of pulse width modulation (PWM) generators coupled to the look-up table. Each PWM generator is associated with and adapted to be coupled to one of the servo mechanisms.

Polarization ellipse and Stokes parameters in geometric algebra.

PubMed

Santos, Adler G; Sugon, Quirino M; McNamara, Daniel J

2012-01-01

In this paper, we use geometric algebra to describe the polarization ellipse and Stokes parameters. We show that a solution to Maxwell's equation is a product of a complex basis vector in Jackson and a linear combination of plane wave functions. We convert both the amplitudes and the wave function arguments from complex scalars to complex vectors. This conversion allows us to separate the electric field vector and the imaginary magnetic field vector, because exponentials of imaginary scalars convert vectors to imaginary vectors and vice versa, while exponentials of imaginary vectors only rotate the vector or imaginary vector they are multiplied to. We convert this expression for polarized light into two other representations: the Cartesian representation and the rotated ellipse representation. We compute the conversion relations among the representation parameters and their corresponding Stokes parameters. And finally, we propose a set of geometric relations between the electric and magnetic fields that satisfy an equation similar to the Poincaré sphere equation.

Effect of Surface Tension Anisotropy and Welding Parameters on Initial Instability Dynamics During Solidification: A Phase-Field Study

NASA Astrophysics Data System (ADS)

Yu, Fengyi; Wei, Yanhong

2018-05-01

The effects of surface tension anisotropy and welding parameters on initial instability dynamics during gas tungsten arc welding of an Al-alloy are investigated by a quantitative phase-field model. The results show that the surface tension anisotropy and welding parameters affect the initial instability dynamics in different ways during welding. The surface tension anisotropy does not influence the solute diffusion process but does affect the stability of the solid/liquid interface during solidification. The welding parameters affect the initial instability dynamics by varying the growth rate and thermal gradient. The incubation time decreases, and the initial wavelength remains stable as the welding speed increases. When welding power increases, the incubation time increases and the initial wavelength slightly increases. Experiments were performed for the same set of welding parameters used in modeling, and the results of the experiments and simulations were in good agreement.

Beam energy tracking system on Optima XEx high energy ion implanter

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

David, Jonathan; Satoh, Shu; Wu Xiangyang

2012-11-06

The Axcelis Optima XEx high energy implanter is an RF linac-based implanter with 12 RF resonators for beam acceleration. Even though each acceleration field is an alternating, sinusoidal RF field, the well known phase-focusing principle produces a beam with a sharp quasi-monoenergetic energy spectrum. A magnetic energy filter after the linac further attenuates the low energy continuum in the energy spectrum often associated with RF acceleration. The final beam energy is a function of the phase and amplitude of the 12 resonators in the linac. When tuning a beam, the magnetic energy filter is set to the desired energy, andmore » each linac parameter is tuned to maximize the transmission through the filter. Once a beam is set up, all the parameters are stored in a recipe, which can be easily tuned and has proven to be quite repeatable. The magnetic field setting of the energy filter selects the beam energy from the RF Linac accelerator, and in-situ verification of beam energy in addition to the magnetic energy filter setting has long been desired. An independent energy tracking system was developed for this purpose, using the existing electrostatic beam scanner as a deflector to construct an in-situ electrostatic energy analyzer. This paper will describe the system and performance of the beam energy tracking system.« less

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

Gilchrist, Kristin H., E-mail: kgilchrist@rti.org; Lewis, Gregory F.; Gay, Elaine A.

Microelectrode arrays (MEAs) recording extracellular field potentials of human-induced pluripotent stem cell-derived cardiomyocytes (hiPS-CM) provide a rich data set for functional assessment of drug response. The aim of this work is the development of a method for a systematic analysis of arrhythmia using MEAs, with emphasis on the development of six parameters accounting for different types of cardiomyocyte signal irregularities. We describe a software approach to carry out such analysis automatically including generation of a heat map that enables quick visualization of arrhythmic liability of compounds. We also implemented signal processing techniques for reliable extraction of the repolarization peak formore » field potential duration (FPD) measurement even from recordings with low signal to noise ratios. We measured hiPS-CM's on a 48 well MEA system with 5 minute recordings at multiple time points (0.5, 1, 2 and 4 h) after drug exposure. We evaluated concentration responses for seven compounds with a combination of hERG, QT and clinical proarrhythmia properties: Verapamil, Ranolazine, Flecainide, Amiodarone, Ouabain, Cisapride, and Terfenadine. The predictive utility of MEA parameters as surrogates of these clinical effects were examined. The beat rate and FPD results exhibited good correlations with previous MEA studies in stem cell derived cardiomyocytes and clinical data. The six-parameter arrhythmia assessment exhibited excellent predictive agreement with the known arrhythmogenic potential of the tested compounds, and holds promise as a new method to predict arrhythmic liability. - Highlights: • Six parameters describing arrhythmia were defined and measured for known compounds. • Software for efficient parameter extraction from large MEA data sets was developed. • The proposed cellular parameter set is predictive of clinical drug proarrhythmia.« less

Assessing the performance of community-available global MHD models using key system parameters and empirical relationships

NASA Astrophysics Data System (ADS)

Gordeev, E.; Sergeev, V.; Honkonen, I.; Kuznetsova, M.; Rastätter, L.; Palmroth, M.; Janhunen, P.; Tóth, G.; Lyon, J.; Wiltberger, M.

2015-12-01

Global magnetohydrodynamic (MHD) modeling is a powerful tool in space weather research and predictions. There are several advanced and still developing global MHD (GMHD) models that are publicly available via Community Coordinated Modeling Center's (CCMC) Run on Request system, which allows the users to simulate the magnetospheric response to different solar wind conditions including extraordinary events, like geomagnetic storms. Systematic validation of GMHD models against observations still continues to be a challenge, as well as comparative benchmarking of different models against each other. In this paper we describe and test a new approach in which (i) a set of critical large-scale system parameters is explored/tested, which are produced by (ii) specially designed set of computer runs to simulate realistic statistical distributions of critical solar wind parameters and are compared to (iii) observation-based empirical relationships for these parameters. Being tested in approximately similar conditions (similar inputs, comparable grid resolution, etc.), the four models publicly available at the CCMC predict rather well the absolute values and variations of those key parameters (magnetospheric size, magnetic field, and pressure) which are directly related to the large-scale magnetospheric equilibrium in the outer magnetosphere, for which the MHD is supposed to be a valid approach. At the same time, the models have systematic differences in other parameters, being especially different in predicting the global convection rate, total field-aligned current, and magnetic flux loading into the magnetotail after the north-south interplanetary magnetic field turning. According to validation results, none of the models emerges as an absolute leader. The new approach suggested for the evaluation of the models performance against reality may be used by model users while planning their investigations, as well as by model developers and those interesting to quantitatively evaluate progress in magnetospheric modeling.

Hierarchical atom type definitions and extensible all-atom force fields.

PubMed

Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai

2016-03-15

The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

NASA Astrophysics Data System (ADS)

Koller, Thomas; Ramos, Javier; Garrido, Nuno M.; Fröba, Andreas P.; Economou, Ioannis G.

2012-06-01

Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM]+[B(CN)4]-. The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard-Jones parameters for the [B(CN)4]- anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.

Magsat vector magnetometer calibration using Magsat geomagnetic field measurements

NASA Technical Reports Server (NTRS)

Lancaster, E. R.; Jennings, T.; Morrissey, M.; Langel, R. A.

1980-01-01

From the time of its launch on Oct. 30, 1979 into a nearly polar, Sun synchronous orbit, until it reentered the Earth's atmosphere on June 11, 1980, Magsat measured and transmitted more than three complete sets of global magnetic field data. The data obtained from the mission will be used primarily to compute a currently accurate model of the Earth's main magnetic field, to update and refine world and regional magnetic charts, and to develop a global scalar and vector crustal magnetic anomaly map. The in-flight calibration procecure used for 39 vector magnetometer system parameters is described as well as results obtained from some data sets and the numerical studies designed to evaluate the results.

The viability of phantom dark energy: A review

NASA Astrophysics Data System (ADS)

Ludwick, Kevin J.

2017-09-01

In this brief review, we examine the theoretical consistency and viability of phantom dark energy. Almost all data sets from cosmological probes are compatible with the dark energy of the phantom variety (i.e. equation-of-state parameter w < -1) and may even favor evolving dark energy, and since we expect every physical entity to have some kind of field description, we set out to examine the case for phantom dark energy as a field theory. We discuss the many attempts at frameworks that may mitigate and eliminate theoretical pathologies associated with phantom dark energy. We also examine frameworks that provide an apparent measurement w < -1 while avoiding the need for a phantom field theory.

Comment to: "Martini straight: Boosting performance using a shorter cutoff and GPUs" by D.H. de Jong, S. Baoukina, H.I. Ingólfsson, and S.J. Marrink

NASA Astrophysics Data System (ADS)

Benedetti, Florian; Loison, Claire

2018-07-01

In a recent study published in this journal, de Jong et al. investigated the efficiency improvement reached thanks to new parameter sets for molecular dynamics simulations using the coarse-grained Martini force-field and its implementation in the Gromacs simulation package (de Jong et al., 2016). The advantages of the new sets are the computational efficiency and the conservation of the equilibrium properties of the Martini model. This article reports additional tests on the total energy conservation for zwitterionic lipid bilayer membranes. The results show that the conclusion by de Jong et al. on the total energy conservation of the new parameter sets, based on short simulations and homogeneous systems, is not generalizable to long lipid bilayer simulations. The energy conservation of the three parameter sets compared in their article (common, new and new-RF) differ if one analyzes sufficiently long trajectories or if one measures the total energy drifts. In practice, when total energy conservation is important for a Martini lipid bilayer simulation, we would consider either keeping the common set, or carefully testing the new-RF set for energy leaks or sources before production use.

Nonlinear effects associated with fast magnetosonic waves and turbulent magnetic amplification in laboratory and astrophysical plasmas

NASA Astrophysics Data System (ADS)

Tiwary, PremPyari; Sharma, Swati; Sharma, Prachi; Singh, Ram Kishor; Uma, R.; Sharma, R. P.

2016-12-01

This paper presents the spatio-temporal evolution of magnetic field due to the nonlinear coupling between fast magnetosonic wave (FMSW) and low frequency slow Alfvén wave (SAW). The dynamical equations of finite frequency FMSW and SAW in the presence of ponderomotive force of FMSW (pump wave) has been presented. Numerical simulation has been carried out for the nonlinear coupled equations of finite frequency FMSW and SAW. A systematic scan of the nonlinear behavior/evolution of the pump FMSW has been done for one of the set of parameters chosen in this paper, using the coupled dynamical equations. Filamentation of fast magnetosonic wave has been considered to be responsible for the magnetic turbulence during the laser plasma interaction. The results show that the formation and growth of localized structures depend on the background magnetic field but the order of amplification does not get affected by the magnitude of the background magnetic field. In this paper, we have shown the relevance of our model for two different parameters used in laboratory and astrophysical phenomenon. We have used one set of parameters pertaining to experimental observations in the study of fast ignition of laser fusion and hence studied the turbulent structures in stellar environment. The other set corresponds to the study of magnetic field amplification in the clumpy medium surrounding the supernova remnant Cassiopeia A. The results indicate considerable randomness in the spatial structure of the magnetic field profile in both the cases and gives a sufficient indication of turbulence. The turbulent spectra have been studied and the break point has been found around k which is consistent with the observations in both the cases. The nonlinear wave-wave interaction presented in this paper may be important in understanding the turbulence in the laboratory as well as the astrophysical phenomenon.

MISR Toolkit

Atmospheric Science Data Center

2018-03-14

... which makes it very easy to extract and use MISR data sets. Reading a parameter requires the user to simply specify a file, grid, field, ... Automatically stitch, unpack and unscale MISR data while reading Performing coordinate conversions between lat/lon, SOM x/y, ...

Ray Tracing through the Edge Focusing of Rectangular Benders and an Improved Model for the Los Alamos Proton Storage Ring

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

Kolski, Jeffrey S.; Barlow, David B.; Macek, Robert J.

2011-01-01

Particle ray tracing through simulated 3D magnetic fields was executed to investigate the effective quadrupole strength of the edge focusing of the rectangular bending magnets in the Los Alamos Proton Storage Ring (PSR). The particle rays receive a kick in the edge field of the rectangular dipole. A focal length may be calculated from the particle tracking and related to the fringe field integral (FINT) model parameter. This tech note introduces the baseline lattice model of the PSR and motivates the need for an improvement in the baseline model's vertical tune prediction, which differs from measurement by .05. An improvedmore » model of the PSR is created by modifying the fringe field integral parameter to those suggested by the ray tracing investigation. This improved model is then verified against measurement at the nominal PSR operating set point and at set points far away from the nominal operating conditions. Lastly, Linear Optics from Closed Orbits (LOCO) is employed in an orbit response matrix method for model improvement to verify the quadrupole strengths of the improved model.« less

A Simple, Analytical Model of Collisionless Magnetic Reconnection in a Pair Plasma

NASA Technical Reports Server (NTRS)

Hesse, Michael; Zenitani, Seiji; Kuznetova, Masha; Klimas, Alex

2011-01-01

A set of conservation equations is utilized to derive balance equations in the reconnection diffusion region of a symmetric pair plasma. The reconnection electric field is assumed to have the function to maintain the current density in the diffusion region, and to impart thermal energy to the plasma by means of quasi-viscous dissipation. Using these assumptions it is possible to derive a simple set of equations for diffusion region parameters in dependence on inflow conditions and on plasma compressibility. These equations are solved by means of a simple, iterative, procedure. The solutions show expected features such as dominance of enthalpy flux in the reconnection outflow, as well as combination of adiabatic and quasi-viscous heating. Furthermore, the model predicts a maximum reconnection electric field of E(sup *)=0.4, normalized to the parameters at the inflow edge of the diffusion region.

A simple, analytical model of collisionless magnetic reconnection in a pair plasma

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

Hesse, Michael; Zenitani, Seiji; Kuznetsova, Masha

2009-10-15

A set of conservation equations is utilized to derive balance equations in the reconnection diffusion region of a symmetric pair plasma. The reconnection electric field is assumed to have the function to maintain the current density in the diffusion region and to impart thermal energy to the plasma by means of quasiviscous dissipation. Using these assumptions it is possible to derive a simple set of equations for diffusion region parameters in dependence on inflow conditions and on plasma compressibility. These equations are solved by means of a simple, iterative procedure. The solutions show expected features such as dominance of enthalpymore » flux in the reconnection outflow, as well as combination of adiabatic and quasiviscous heating. Furthermore, the model predicts a maximum reconnection electric field of E{sup *}=0.4, normalized to the parameters at the inflow edge of the diffusion region.« less

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.

PubMed

Chan, Eric J; Neumann, Marcus A

2018-04-10

We have performed a comparison of the experimental thermal diffuse scattering (TDS) from crystalline Aspirin (form I) to that calculated from molecular dynamics (MD) simulations based on a variety of general force fields and a tailor-made force field (TMFF). A comparison is also made with Monte Carlo (MC) simulations which use a "harmonic network" approach to describe the intermolecular interactions. These comparisons were based on the hypothesis that TDS could be a useful experimental data in validation of such simulation parameter sets, especially when calculations of dynamical properties (e.g., thermodynamic free energies) from molecular crystals are concerned. Currently such a validation of force field parameters against experimental data is often limited to calculation of specific physical properties, e.g., absolute lattice energies usually at 0 K or heat capacity measurements. TDS harvested from in-house or synchrotron experiments comprises highly detailed structural information representative of the dynamical motions of the crystal lattice. Thus, TDS is a well-suited experimental data-driven means of cross validating theoretical approaches targeted at understanding dynamical properties of crystals. We found from the results of our investigation that the TMFF and COMPASS (from the commercial software "Materials Studio") parameter sets gave the best agreement with experiment. From our homologous MC simulation analysis we are able to show that force constants associated with the molecular torsion angles are likely to be a strong contributing factor for the apparent reason why these aforementioned force fields performed better.

Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions.

PubMed

Kashefolgheta, Sadra; Vila Verde, Ana

2017-08-09

We present a set of Lennard-Jones parameters for classical, all-atom models of acetate and various alkylated and non-alkylated forms of sulfate, sulfonate and phosphate ions, optimized to reproduce their interactions with water and with the physiologically relevant sodium, ammonium and methylammonium cations. The parameters are internally consistent and are fully compatible with the Generalized Amber Force Field (GAFF), the AMBER force field for proteins, the accompanying TIP3P water model and the sodium model of Joung and Cheatham. The parameters were developed primarily relying on experimental information - hydration free energies and solution activity derivatives at 0.5 m concentration - with ab initio, gas phase calculations being used for the cases where experimental information is missing. The ab initio parameterization scheme presented here is distinct from other approaches because it explicitly connects gas phase binding energies to intermolecular interactions in solution. We demonstrate that the original GAFF/AMBER parameters often overestimate anion-cation interactions, leading to an excessive number of contact ion pairs in solutions of carboxylate ions, and to aggregation in solutions of divalent ions. GAFF/AMBER parameters lead to excessive numbers of salt bridges in proteins and of contact ion pairs between sodium and acidic protein groups, issues that are resolved by using the optimized parameters presented here.

Remote sensing of soil moisture content over bare fields at 1.4 GHz frequency

NASA Technical Reports Server (NTRS)

Wang, J. R.; Choudhury, B. J.

1980-01-01

A simple method of estimating moisture content (W) of a bare soil from the observed brightness temperature (T sub B) at 1.4 GHz is discussed. The method is based on a radiative transfer model calculation, which has been successfully used in the past to account for many observational results, with some modifications to take into account the effect of surface roughness. Besides the measured T sub B's, the three additional inputs required by the method are the effective soil thermodynamic temperature, the precise relation between W and the smooth field brightness temperature T sub B and a parameter specifying the surface roughness characteristics. The soil effective temperature can be readily measured and the procedures of estimating surface roughness parameter and obtaining the relation between W and smooth field brightness temperature are discussed in detail. Dual polarized radiometric measurements at an off-nadir incident angle are sufficient to estimate both surface roughness parameter and W, provided that the relation between W and smooth field brightness temperature at the same angle is known. The method of W estimate is demonstrated with two sets of experimental data, one from a controlled field experiment by a mobile tower and the other, from aircraft overflight. The results from both data sets are encouraging when the estimated W's are compared with the acquired ground truth of W's in the top 2 cm layer. An offset between the estimated and the measured W's exists in the results of the analyses, but that can be accounted for by the presently poor knowledge of the relationship between W and smooth field brightness temperature for various types of soils. An approach to quantify this relationship for different soils and thus improve the method of W estimate is suggested.

Mean field treatment of heterogeneous steady state kinetics

NASA Astrophysics Data System (ADS)

Geva, Nadav; Vaissier, Valerie; Shepherd, James; Van Voorhis, Troy

2017-10-01

We propose a method to quickly compute steady state populations of species undergoing a set of chemical reactions whose rate constants are heterogeneous. Using an average environment in place of an explicit nearest neighbor configuration, we obtain a set of equations describing a single fluctuating active site in the presence of an averaged bath. We apply this Mean Field Steady State (MFSS) method to a model of H2 production on a disordered surface for which the activation energy for the reaction varies from site to site. The MFSS populations quantitatively reproduce the KMC results across the range of rate parameters considered.

Immirzi parameter without Immirzi ambiguity: Conformal loop quantization of scalar-tensor gravity

NASA Astrophysics Data System (ADS)

Veraguth, Olivier J.; Wang, Charles H.-T.

2017-10-01

Conformal loop quantum gravity provides an approach to loop quantization through an underlying conformal structure i.e. conformally equivalent class of metrics. The property that general relativity itself has no conformal invariance is reinstated with a constrained scalar field setting the physical scale. Conformally equivalent metrics have recently been shown to be amenable to loop quantization including matter coupling. It has been suggested that conformal geometry may provide an extended symmetry to allow a reformulated Immirzi parameter necessary for loop quantization to behave like an arbitrary group parameter that requires no further fixing as its present standard form does. Here, we find that this can be naturally realized via conformal frame transformations in scalar-tensor gravity. Such a theory generally incorporates a dynamical scalar gravitational field and reduces to general relativity when the scalar field becomes a pure gauge. In particular, we introduce a conformal Einstein frame in which loop quantization is implemented. We then discuss how different Immirzi parameters under this description may be related by conformal frame transformations and yet share the same quantization having, for example, the same area gaps, modulated by the scalar gravitational field.

List-Based Simulated Annealing Algorithm for Traveling Salesman Problem.

PubMed

Zhan, Shi-hua; Lin, Juan; Zhang, Ze-jun; Zhong, Yi-wen

2016-01-01

Simulated annealing (SA) algorithm is a popular intelligent optimization algorithm which has been successfully applied in many fields. Parameters' setting is a key factor for its performance, but it is also a tedious work. To simplify parameters setting, we present a list-based simulated annealing (LBSA) algorithm to solve traveling salesman problem (TSP). LBSA algorithm uses a novel list-based cooling schedule to control the decrease of temperature. Specifically, a list of temperatures is created first, and then the maximum temperature in list is used by Metropolis acceptance criterion to decide whether to accept a candidate solution. The temperature list is adapted iteratively according to the topology of the solution space of the problem. The effectiveness and the parameter sensitivity of the list-based cooling schedule are illustrated through benchmark TSP problems. The LBSA algorithm, whose performance is robust on a wide range of parameter values, shows competitive performance compared with some other state-of-the-art algorithms.

Standing shocks in magnetized dissipative accretion flow around black holes

NASA Astrophysics Data System (ADS)

Sarkar, Biplob; Das, Santabrata

2018-02-01

We explore the global structure of the accretion flow around a Schwarzschild black hole where the accretion disc is threaded by toroidal magnetic fields. The accretion flow is optically thin and advection dominated. The synchrotron radiation is considered to be the active cooling mechanism in the flow. With this, we obtain the global transonic accretion solutions and show that centrifugal barrier in the rotating magnetized accretion flow causes a discontinuous transition of the flow variables in the form of shock waves. The shock properties and the dynamics of the post-shock corona are affected by the flow parameters such as viscosity, cooling rate and strength of the magnetic fields. The shock properties are investigated against these flow parameters. We further show that for a given set of boundary parameters at the outer edge of the disc, accretion flow around a black hole admits shock when the flow parameters are tuned for a considerable range.

Scaling methane oxidation: From laboratory incubation experiments to landfill cover field conditions

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

Abichou, Tarek, E-mail: abichou@eng.fsu.edu; Mahieu, Koenraad; Chanton, Jeff

2011-05-15

Evaluating field-scale methane oxidation in landfill cover soils using numerical models is gaining interest in the solid waste industry as research has made it clear that methane oxidation in the field is a complex function of climatic conditions, soil type, cover design, and incoming flux of landfill gas from the waste mass. Numerical models can account for these parameters as they change with time and space under field conditions. In this study, we developed temperature, and water content correction factors for methane oxidation parameters. We also introduced a possible correction to account for the different soil structure under field conditions.more » These parameters were defined in laboratory incubation experiments performed on homogenized soil specimens and were used to predict the actual methane oxidation rates to be expected under field conditions. Water content and temperature corrections factors were obtained for the methane oxidation rate parameter to be used when modeling methane oxidation in the field. To predict in situ measured rates of methane with the model it was necessary to set the half saturation constant of methane and oxygen, K{sub m}, to 5%, approximately five times larger than laboratory measured values. We hypothesize that this discrepancy reflects differences in soil structure between homogenized soil conditions in the lab and actual aggregated soil structure in the field. When all of these correction factors were re-introduced into the oxidation module of our model, it was able to reproduce surface emissions (as measured by static flux chambers) and percent oxidation (as measured by stable isotope techniques) within the range measured in the field.« less

Spatial and temporal study of nitrate concentration in groundwater by means of coregionalization

USGS Publications Warehouse

D'Agostino, V.; Greene, E.A.; Passarella, G.; Vurro, M.

1998-01-01

Spatial and temporal behavior of hydrochemical parameters in groundwater can be studied using tools provided by geostatistics. The cross-variogram can be used to measure the spatial increments between observations at two given times as a function of distance (spatial structure). Taking into account the existence of such a spatial structure, two different data sets (sampled at two different times), representing concentrations of the same hydrochemical parameter, can be analyzed by cokriging in order to reduce the uncertainty of the estimation. In particular, if one of the two data sets is a subset of the other (that is, an undersampled set), cokriging allows us to study the spatial distribution of the hydrochemical parameter at that time, while also considering the statistical characteristics of the full data set established at a different time. This paper presents an application of cokriging by using temporal subsets to study the spatial distribution of nitrate concentration in the aquifer of the Lucca Plain, central Italy. Three data sets of nitrate concentration in groundwater were collected during three different periods in 1991. The first set was from 47 wells, but the second and the third are undersampled and represent 28 and 27 wells, respectively. Comparing the result of cokriging with ordinary kriging showed an improvement of the uncertainty in terms of reducing the estimation variance. The application of cokriging to the undersampled data sets reduced the uncertainty in estimating nitrate concentration and at the same time decreased the cost of the field sampling and laboratory analysis.Spatial and temporal behavior of hydrochemical parameters in groundwater can be studied using tools provided by geostatistics. The cross-variogram can be used to measure the spatial increments between observations at two given times as a function of distance (spatial structure). Taking into account the existence of such a spatial structure, two different data sets (sampled at two different times), representing concentrations of the same hydrochemical parameter, can be analyzed by cokriging in order to reduce the uncertainty of the estimation. In particular, if one of the two data sets is a subset of the other (that is, an undersampled set), cokriging allows us to study the spatial distribution of the hydrochemical parameter at that time, while also considering the statistical characteristics of the full data set established at a different time. This paper presents an application of cokriging by using temporal subsets to study the spatial distribution of nitrate concentration in the aquifer of the Lucca Plain, central Italy. Three data sets of nitrate concentration in groundwater were collected during three different periods in 1991. The first set was from 47 wells, but the second and the third are undersampled and represent 28 and 27 wells, respectively. Comparing the result of cokriging with ordinary kriging showed an improvement of the uncertainty in terms of reducing the estimation variance. The application of cokriging to the undersampled data sets reduced the uncertainty in estimating nitrate concentration and at the same time decreased the cost of the field sampling and laboratory analysis.

Revised Planning Methodology For Signalized Intersections And Operational Analysis Of Exclusive Left-Turn Lanes, Part-II: Models And Procedures (Final Report)

DOT National Transportation Integrated Search

1996-04-01

THIS REPORT ALSO DESCRIBES THE PROCEDURES FOR DIRECT ESTIMATION OF INTERSECTION CAPACITY WITH SIMULATION, INCLUDING A SET OF RIGOROUS STATISTICAL TESTS FOR SIMULATION PARAMETER CALIBRATION FROM FIELD DATA.

Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment

NASA Technical Reports Server (NTRS)

Globus, Al; Menon, Madhu; Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.

Sequential Feedback Scheme Outperforms the Parallel Scheme for Hamiltonian Parameter Estimation.

PubMed

Yuan, Haidong

2016-10-14

Measurement and estimation of parameters are essential for science and engineering, where the main quest is to find the highest achievable precision with the given resources and design schemes to attain it. Two schemes, the sequential feedback scheme and the parallel scheme, are usually studied in the quantum parameter estimation. While the sequential feedback scheme represents the most general scheme, it remains unknown whether it can outperform the parallel scheme for any quantum estimation tasks. In this Letter, we show that the sequential feedback scheme has a threefold improvement over the parallel scheme for Hamiltonian parameter estimations on two-dimensional systems, and an order of O(d+1) improvement for Hamiltonian parameter estimation on d-dimensional systems. We also show that, contrary to the conventional belief, it is possible to simultaneously achieve the highest precision for estimating all three components of a magnetic field, which sets a benchmark on the local precision limit for the estimation of a magnetic field.

Development of a statistical model for cervical cancer cell death with irreversible electroporation in vitro.

PubMed

Yang, Yongji; Moser, Michael A J; Zhang, Edwin; Zhang, Wenjun; Zhang, Bing

2018-01-01

The aim of this study was to develop a statistical model for cell death by irreversible electroporation (IRE) and to show that the statistic model is more accurate than the electric field threshold model in the literature using cervical cancer cells in vitro. HeLa cell line was cultured and treated with different IRE protocols in order to obtain data for modeling the statistical relationship between the cell death and pulse-setting parameters. In total, 340 in vitro experiments were performed with a commercial IRE pulse system, including a pulse generator and an electric cuvette. Trypan blue staining technique was used to evaluate cell death after 4 hours of incubation following IRE treatment. Peleg-Fermi model was used in the study to build the statistical relationship using the cell viability data obtained from the in vitro experiments. A finite element model of IRE for the electric field distribution was also built. Comparison of ablation zones between the statistical model and electric threshold model (drawn from the finite element model) was used to show the accuracy of the proposed statistical model in the description of the ablation zone and its applicability in different pulse-setting parameters. The statistical models describing the relationships between HeLa cell death and pulse length and the number of pulses, respectively, were built. The values of the curve fitting parameters were obtained using the Peleg-Fermi model for the treatment of cervical cancer with IRE. The difference in the ablation zone between the statistical model and the electric threshold model was also illustrated to show the accuracy of the proposed statistical model in the representation of ablation zone in IRE. This study concluded that: (1) the proposed statistical model accurately described the ablation zone of IRE with cervical cancer cells, and was more accurate compared with the electric field model; (2) the proposed statistical model was able to estimate the value of electric field threshold for the computer simulation of IRE in the treatment of cervical cancer; and (3) the proposed statistical model was able to express the change in ablation zone with the change in pulse-setting parameters.

The effect of air flow, panel curvature, and internal pressurization on field-incidence transmission loss. [acoustic propagation through aircraft fuselage

NASA Technical Reports Server (NTRS)

Koval, L. R.

1975-01-01

In the context of sound transmission through aircraft fuselage panels, equations for the field-incidence transmission loss (TL) of a single-walled panel are derived that include the effects of external air flow, panel curvature, and internal fuselage pressurization. These effects are incorporated into the classical equations for the TL of single panels, and the resulting double integral for field-incidence TL is numerically evaluated for a specific set of parameters.

Applying "domino" model to study dipolar geomagnetic field reversals and secular variation

NASA Astrophysics Data System (ADS)

Peqini, Klaudio; Duka, Bejo

2014-05-01

Aiming to understand the physical processes underneath the reversals events of geomagnetic field, different numerical models have been conceived. We considered the so named "domino" model, an Ising-Heisenberg model of interacting magnetic spins aligned along a ring [Mazaud and Laj, EPSL, 1989; Mori et al., arXiv:1110.5062v2, 2012]. We will present here some results which are slightly different from the already published results, and will give our interpretation on the differences. Following the empirical studies of the long series of the axial magnetic moment (dipolar moment or "magnetization") generated by the model varying all model parameters, we defined the set of parameters that supply the longest mean time between reversals. Using this set of parameters, a short time series (about 10,000 years) of axial magnetic moment was generated. After de-noising the fluctuation of this time series, we compared it with the series of dipolar magnetic moment values supplied by CALS10K.1b model for the last 10000 years. We found similar behavior of the both series, even if the "domino" model could not supply a full explanation of the geomagnetic field SV. In a similar way we will compare a 14000 years long series with the dipolar magnetic moment obtained by the model SHA.DIF.14k [Pavón-Carrasco et al., EPSL, 2014].

Quality and Control of Water Vapor Winds

NASA Technical Reports Server (NTRS)

Jedlovec, Gary J.; Atkinson, Robert J.

1996-01-01

Water vapor imagery from the geostationary satellites such as GOES, Meteosat, and GMS provides synoptic views of dynamical events on a continual basis. Because the imagery represents a non-linear combination of mid- and upper-tropospheric thermodynamic parameters (three-dimensional variations in temperature and humidity), video loops of these image products provide enlightening views of regional flow fields, the movement of tropical and extratropical storm systems, the transfer of moisture between hemispheres and from the tropics to the mid- latitudes, and the dominance of high pressure systems over particular regions of the Earth. Despite the obvious larger scale features, the water vapor imagery contains significant image variability down to the single 8 km GOES pixel. These features can be quantitatively identified and tracked from one time to the next using various image processing techniques. Merrill et al. (1991), Hayden and Schmidt (1992), and Laurent (1993) have documented the operational procedures and capabilities of NOAA and ESOC to produce cloud and water vapor winds. These techniques employ standard correlation and template matching approaches to wind tracking and use qualitative and quantitative procedures to eliminate bad wind vectors from the wind data set. Techniques have also been developed to improve the quality of the operational winds though robust editing procedures (Hayden and Veldon 1991). These quality and control approaches have limitations, are often subjective, and constrain wind variability to be consistent with model derived wind fields. This paper describes research focused on the refinement of objective quality and control parameters for water vapor wind vector data sets. New quality and control measures are developed and employed to provide a more robust wind data set for climate analysis, data assimilation studies, as well as operational weather forecasting. The parameters are applicable to cloud-tracked winds as well with minor modifications. The improvement in winds through use of these new quality and control parameters is measured without the use of rawinsonde or modeled wind field data and compared with other approaches.

Creative use of pilot points to address site and regional scale heterogeneity in a variable-density model

USGS Publications Warehouse

Dausman, Alyssa M.; Doherty, John; Langevin, Christian D.

2010-01-01

Pilot points for parameter estimation were creatively used to address heterogeneity at both the well field and regional scales in a variable-density groundwater flow and solute transport model designed to test multiple hypotheses for upward migration of fresh effluent injected into a highly transmissive saline carbonate aquifer. Two sets of pilot points were used within in multiple model layers, with one set of inner pilot points (totaling 158) having high spatial density to represent hydraulic conductivity at the site, while a second set of outer points (totaling 36) of lower spatial density was used to represent hydraulic conductivity further from the site. Use of a lower spatial density outside the site allowed (1) the total number of pilot points to be reduced while maintaining flexibility to accommodate heterogeneity at different scales, and (2) development of a model with greater areal extent in order to simulate proper boundary conditions that have a limited effect on the area of interest. The parameters associated with the inner pilot points were log transformed hydraulic conductivity multipliers of the conductivity field obtained by interpolation from outer pilot points. The use of this dual inner-outer scale parameterization (with inner parameters constituting multipliers for outer parameters) allowed smooth transition of hydraulic conductivity from the site scale, where greater spatial variability of hydraulic properties exists, to the regional scale where less spatial variability was necessary for model calibration. While the model is highly parameterized to accommodate potential aquifer heterogeneity, the total number of pilot points is kept at a minimum to enable reasonable calibration run times.

Validation and Parameter Sensitivity Tests for Reconstructing Swell Field Based on an Ensemble Kalman Filter

PubMed Central

Wang, Xuan; Tandeo, Pierre; Fablet, Ronan; Husson, Romain; Guan, Lei; Chen, Ge

2016-01-01

The swell propagation model built on geometric optics is known to work well when simulating radiated swells from a far located storm. Based on this simple approximation, satellites have acquired plenty of large samples on basin-traversing swells induced by fierce storms situated in mid-latitudes. How to routinely reconstruct swell fields with these irregularly sampled observations from space via known swell propagation principle requires more examination. In this study, we apply 3-h interval pseudo SAR observations in the ensemble Kalman filter (EnKF) to reconstruct a swell field in ocean basin, and compare it with buoy swell partitions and polynomial regression results. As validated against in situ measurements, EnKF works well in terms of spatial–temporal consistency in far-field swell propagation scenarios. Using this framework, we further address the influence of EnKF parameters, and perform a sensitivity analysis to evaluate estimations made under different sets of parameters. Such analysis is of key interest with respect to future multiple-source routinely recorded swell field data. Satellite-derived swell data can serve as a valuable complementary dataset to in situ or wave re-analysis datasets. PMID:27898005

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

PubMed

Vanduyfhuys, Louis; Vandenbrande, Steven; Verstraelen, Toon; Schmid, Rochus; Waroquier, Michel; Van Speybroeck, Veronique

2015-05-15

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal-organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three-step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal-organic frameworks (MOFs), QuickFF is used to determine force fields for MIL-53(Al) and MOF-5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Computer Simulations of Polytetrafluoroethylene in the Solid State

NASA Astrophysics Data System (ADS)

Holt, D. B.; Farmer, B. L.; Eby, R. K.; Macturk, K. S.

1996-03-01

Force field parameters (Set I) for fluoropolymers were previously derived from MOPAC AM1 semiempirical data on model molecules. A second set (Set II) was derived from the AM1 results augmented by ab initio calculations. Both sets yield reasonable helical and phase II packing structures for polytetrafluoroethylene (PTFE) chains. However, Set I and Set II differ in the strength of van der Waals interactions, with Set II having deeper potential wells (order of magnitude). To differentiate which parameter set provides a better description of PTFE behavior, molecular dynamics simulations have been performed with Biosym Discover on clusters of PTFE chains which begin in a phase II packing environment. Added to the model are artificial constraints which allow the simulation of thermal expansion without having to define periodic boundary conditions for each specific temperature of interest. The preliminary dynamics simulations indicate that the intra- and intermolecular interactions provided by Set I are too weak. The degree of helical disorder and chain motion are high even at temperatures well below the phase II-phase IV transition temperature (19 C). Set II appears to yield a better description of PTFE in the solid state.

Experimental Bell violations with classical, non-entangled optical fields

NASA Astrophysics Data System (ADS)

Gonzales, J.; Sánchez, P.; Barberena, D.; Yugra, Y.; Caballero, R.; De Zela, F.

2018-02-01

We report experiments in which the Bell parameter S that enters the Clauser-Horne-Shimony-Holt inequality: | S| ≤slant 2, attains values | S| > 2. In our experiments, we used two spatially separated optical beams, the electric fields of which were correlated to one another. The amount of correlation was quantified by the spectral degree of coherence η (α ,β ). This quantity measures the correlation between fields that exist at two distant locations and whose respective polarizations are given in terms of angles α and β, which can be set independently from one another. Such a correlation qualifies for the construction of the Bell parameter S. By changing the amount of field correlation, we could cover a range that goes from | S| < 2 to | S| > 2. Our experimental findings should provide useful material for the ongoing, theoretical discussions about the quantum-classical border.

Two-electrons quantum dot in plasmas under the external fields

NASA Astrophysics Data System (ADS)

Bahar, M. K.; Soylu, A.

2018-02-01

In this study, for the first time, the combined effects of the external electric field, magnetic field, and confinement frequency on energies of two-electron parabolic quantum dots in Debye and quantum plasmas modeled by more general exponential cosine screened Coulomb (MGECSC) potential are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. The MGECSC potential includes four different potential forms when considering different sets of the parameters in potential. Since the plasma is an important experimental argument for quantum dots, the influence of plasmas modeled by the MGECSC potential on quantum dots is probed. The confinement frequency of quantum dots and the external fields created significant quantum restrictions on quantum dot. In this study, as well as discussion of the functionalities of the quantum restrictions for experimental applications, the parameters are also compared with each other in terms of influence and behaviour. In this manner, the motivation points of this study are summarized as follows: Which parameter can be alternative to which parameter, in terms of experimental applications? Which parameters exhibit similar behaviour? What is the role of plasmas on the corresponding behaviours? In the light of these research studies, it can be said that obtained results and performed discussions would be important in experimental and theoretical research related to plasma physics and/or quantum dots.

Order parameter re-mapping algorithm for 3D phase field model of grain growth using FEM

DOE PAGES

Permann, Cody J.; Tonks, Michael R.; Fromm, Bradley; ...

2016-01-14

Phase field modeling (PFM) is a well-known technique for simulating microstructural evolution. To model grain growth using PFM, typically each grain is assigned a unique non-conserved order parameter and each order parameter field is evolved in time. Traditional approaches using a one-to-one mapping of grains to order parameters present a challenge when modeling large numbers of grains due to the computational expense of using many order parameters. This problem is exacerbated when using an implicit finite element method (FEM), as the global matrix size is proportional to the number of order parameters. While previous work has developed methods to reducemore » the number of required variables and thus computational complexity and run time, none of the existing approaches can be applied for an implicit FEM implementation of PFM. Here, we present a modular, dynamic, scalable reassignment algorithm suitable for use in such a system. Polycrystal modeling with grain growth and stress require careful tracking of each grain’s position and orientation which is lost when using a reduced order parameter set. In conclusion, the method presented in this paper maintains a unique ID for each grain even after reassignment, to allow the PFM to be tightly coupled to calculations of the stress throughout the polycrystal. Implementation details and comparative results of our approach are presented.« less

Space Particle Hazard Specification, Forecasting, and Mitigation

DTIC Science & Technology

2007-11-30

Automated FTP scripts permitted users to automatically update their global input parameter data set directly from the National Oceanic and...of CEASE capabilities. The angular field-of-view for CEASE is relatively large and will not allow for pitch angle resolved measurements. However... angular zones spanning 120° in the plane containing the magnetic field with an approximate 4° width in the direction perpendicular to the look-plane

A statistical-based approach for acoustic tomography of the atmosphere.

PubMed

Kolouri, Soheil; Azimi-Sadjadi, Mahmood R; Ziemann, Astrid

2014-01-01

Acoustic travel-time tomography of the atmosphere is a nonlinear inverse problem which attempts to reconstruct temperature and wind velocity fields in the atmospheric surface layer using the dependence of sound speed on temperature and wind velocity fields along the propagation path. This paper presents a statistical-based acoustic travel-time tomography algorithm based on dual state-parameter unscented Kalman filter (UKF) which is capable of reconstructing and tracking, in time, temperature, and wind velocity fields (state variables) as well as the dynamic model parameters within a specified investigation area. An adaptive 3-D spatial-temporal autoregressive model is used to capture the state evolution in the UKF. The observations used in the dual state-parameter UKF process consist of the acoustic time of arrivals measured for every pair of transmitter/receiver nodes deployed in the investigation area. The proposed method is then applied to the data set collected at the Meteorological Observatory Lindenberg, Germany, as part of the STINHO experiment, and the reconstruction results are presented.

Gravitational effects from a series of IVS R&D VLBI-sessions with observations close to the Sun

NASA Astrophysics Data System (ADS)

Heinkelmann, R.; Soja, B.; Schuh, H.

2015-08-01

In 2011 and 2012 the IVS observed twelve VLBI research and development (R&D) sessions that include successful observations as angularly close as 3.9° from the heliocenter. Among others, one purpose of these IVS-R&D sessions was to achieve an improvement in the determination of the PPN parameter γ . Besides, by analyzing this specific set of IVS sessions, it was for the first time possible to measure the dispersive effect of the Solar corona with VLBI (Soja et al., 2014). In this work we assess the formal error of the γ-parameter and the contributions of the various terms to the partial derivative of the γ-parameter. Furthermore, we investigate the size of the gravitational delays caused by: (i) Solar monopole field at rest and with approximately linear translation, (ii) rotation of the Solar monopole field, (iii) Solar gravitational field quadrupole expansion, and (iv) Solar higher order term.

The feature-weighted receptive field: an interpretable encoding model for complex feature spaces.

PubMed

St-Yves, Ghislain; Naselaris, Thomas

2017-06-20

We introduce the feature-weighted receptive field (fwRF), an encoding model designed to balance expressiveness, interpretability and scalability. The fwRF is organized around the notion of a feature map-a transformation of visual stimuli into visual features that preserves the topology of visual space (but not necessarily the native resolution of the stimulus). The key assumption of the fwRF model is that activity in each voxel encodes variation in a spatially localized region across multiple feature maps. This region is fixed for all feature maps; however, the contribution of each feature map to voxel activity is weighted. Thus, the model has two separable sets of parameters: "where" parameters that characterize the location and extent of pooling over visual features, and "what" parameters that characterize tuning to visual features. The "where" parameters are analogous to classical receptive fields, while "what" parameters are analogous to classical tuning functions. By treating these as separable parameters, the fwRF model complexity is independent of the resolution of the underlying feature maps. This makes it possible to estimate models with thousands of high-resolution feature maps from relatively small amounts of data. Once a fwRF model has been estimated from data, spatial pooling and feature tuning can be read-off directly with no (or very little) additional post-processing or in-silico experimentation. We describe an optimization algorithm for estimating fwRF models from data acquired during standard visual neuroimaging experiments. We then demonstrate the model's application to two distinct sets of features: Gabor wavelets and features supplied by a deep convolutional neural network. We show that when Gabor feature maps are used, the fwRF model recovers receptive fields and spatial frequency tuning functions consistent with known organizational principles of the visual cortex. We also show that a fwRF model can be used to regress entire deep convolutional networks against brain activity. The ability to use whole networks in a single encoding model yields state-of-the-art prediction accuracy. Our results suggest a wide variety of uses for the feature-weighted receptive field model, from retinotopic mapping with natural scenes, to regressing the activities of whole deep neural networks onto measured brain activity. Copyright © 2017. Published by Elsevier Inc.

Static Magnetic Field Therapy: A Critical Review of Treatment Parameters

PubMed Central

Wahbeh, Helané; Harling, Noelle; Connelly, Erin; Schiffke, Heather C.; Forsten, Cora; Gregory, William L.; Markov, Marko S.; Souder, James J.; Elmer, Patricia; King, Valerie

2009-01-01

Static magnetic field (SMF) therapy, applied via a permanent magnet attached to the skin, is used by people worldwide for self-care. Despite a lack of established SMF dosage and treatment regimens, multiple studies are conducted to evaluate SMF therapy effectiveness. Our objectives in conducting this review are to:(i) summarize SMF research conducted in humans; (ii) critically evaluate reporting quality of SMF dosages and treatment parameters and (iii) propose a set of criteria for reporting SMF treatment parameters in future clinical trials. We searched 27 electronic databases and reference lists. Only English language human studies were included. Excluded were studies of electromagnetic fields, transcranial magnetic stimulation, magnets placed on acupuncture points, animal studies, abstracts, posters and editorials. Data were extracted on clinical indication, study design and 10 essential SMF parameters. Three reviewers assessed quality of reporting and calculated a quality assessment score for each of the 10 treatment parameters. Fifty-six studies were reviewed, 42 conducted in patient populations and 14 in healthy volunteers. The SMF treatment parameters most often and most completely described were site of application, magnet support device and frequency and duration of application. Least often and least completely described were characteristics of the SMF: magnet dimensions, measured field strength and estimated distance of the magnet from the target tissue. Thirty-four (61%) of studies failed to provide enough detail about SMF dosage to permit protocol replication by other investigators. Our findings highlight the need to optimize SMF dosing parameters for individual clinical conditions before proceeding to a full-scale clinical trial. PMID:18955243

Toward laboratory torsional spine magnetic reconnection

NASA Astrophysics Data System (ADS)

Chesny, David L.; Orange, N. Brice; Oluseyi, Hakeem M.; Valletta, David R.

2017-12-01

Magnetic reconnection is a fundamental energy conversion mechanism in nature. Major attempts to study this process in controlled settings on Earth have largely been limited to reproducing approximately two-dimensional (2-D) reconnection dynamics. Other experiments describing reconnection near three-dimensional null points are non-driven, and do not induce any of the 3-D modes of spine fan, torsional fan or torsional spine reconnection. In order to study these important 3-D modes observed in astrophysical plasmas (e.g. the solar atmosphere), laboratory set-ups must be designed to induce driven reconnection about an isolated magnetic null point. As such, we consider the limited range of fundamental resistive magnetohydrodynamic (MHD) and kinetic parameters of dynamic laboratory plasmas that are necessary to induce the torsional spine reconnection (TSR) mode characterized by a driven rotational slippage of field lines - a feature that has yet to be achieved in operational laboratory magnetic reconnection experiments. Leveraging existing reconnection models, we show that within a 3$ apparatus, TSR can be achieved in dense plasma regimes ( 24~\\text{m}-3$ ) in magnetic fields of -1~\\text{T}$ . We find that MHD and kinetic parameters predict reconnection in thin current sheets on time scales of . While these plasma regimes may not explicitly replicate the plasma parameters of observed astrophysical phenomena, studying the dynamics of the TSR mode within achievable set-ups signifies an important step in understanding the fundamentals of driven 3-D magnetic reconnection and the self-organization of current sheets. Explicit control of this reconnection mode may have implications for understanding particle acceleration in astrophysical environments, and may even have practical applications to fields such as spacecraft propulsion.

Guiding automated left ventricular chamber segmentation in cardiac imaging using the concept of conserved myocardial volume.

PubMed

Garson, Christopher D; Li, Bing; Acton, Scott T; Hossack, John A

2008-06-01

The active surface technique using gradient vector flow allows semi-automated segmentation of ventricular borders. The accuracy of the algorithm depends on the optimal selection of several key parameters. We investigated the use of conservation of myocardial volume for quantitative assessment of each of these parameters using synthetic and in vivo data. We predicted that for a given set of model parameters, strong conservation of volume would correlate with accurate segmentation. The metric was most useful when applied to the gradient vector field weighting and temporal step-size parameters, but less effective in guiding an optimal choice of the active surface tension and rigidity parameters.

Automated Optimization of Potential Parameters

PubMed Central

Michele, Di Pierro; Ron, Elber

2013-01-01

An algorithm and software to refine parameters of empirical energy functions according to condensed phase experimental measurements are discussed. The algorithm is based on sensitivity analysis and local minimization of the differences between experiment and simulation as a function of potential parameters. It is illustrated for a toy problem of alanine dipeptide and is applied to folding of the peptide WAAAH. The helix fraction is highly sensitive to the potential parameters while the slope of the melting curve is not. The sensitivity variations make it difficult to satisfy both observations simultaneously. We conjecture that there is no set of parameters that reproduces experimental melting curves of short peptides that are modeled with the usual functional form of a force field. PMID:24015115

Perceiving while producing: Modeling the dynamics of phonological planning

PubMed Central

Roon, Kevin D.; Gafos, Adamantios I.

2016-01-01

We offer a dynamical model of phonological planning that provides a formal instantiation of how the speech production and perception systems interact during online processing. The model is developed on the basis of evidence from an experimental task that requires concurrent use of both systems, the so-called response-distractor task in which speakers hear distractor syllables while they are preparing to produce required responses. The model formalizes how ongoing response planning is affected by perception and accounts for a range of results reported across previous studies. It does so by explicitly addressing the setting of parameter values in representations. The key unit of the model is that of the dynamic field, a distribution of activation over the range of values associated with each representational parameter. The setting of parameter values takes place by the attainment of a stable distribution of activation over the entire field, stable in the sense that it persists even after the response cue in the above experiments has been removed. This and other properties of representations that have been taken as axiomatic in previous work are derived by the dynamics of the proposed model. PMID:27440947

Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

PubMed Central

2015-01-01

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide–water and peptide–membrane interactions allow prediction of free energy minima at the bilayer–water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are −2.51, −4.28, and −5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are −0.83, −3.33, and −3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations. PMID:25290376

Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2014-10-16

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.

Motional timescale predictions by molecular dynamics simulations: case study using proline and hydroxyproline sidechain dynamics.

PubMed

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-02-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use (13) C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Copyright © 2013 Wiley Periodicals, Inc.

Characterization of commercial magnetorheological fluids at high shear rate: influence of the gap

NASA Astrophysics Data System (ADS)

Golinelli, Nicola; Spaggiari, Andrea

2018-07-01

This paper reports the experimental tests on the behaviour of a commercial MR fluid at high shear rates and the effect of the gap. Three gaps were considered at multiple magnetic fields and shear rates. From an extended set of almost two hundred experimental flow curves, a set of parameters for the apparent viscosity are retrieved by using the Ostwald de Waele model for non-Newtonian fluids. It is possible to simplify the parameter correlation by making the following considerations: the consistency of the model depends only on the magnetic field, the flow index depends on the fluid type and the gap shows an important effect only at null or very low magnetic fields. This lead to a simple and useful model, especially in the design phase of a MR based product. During the off state, with no applied field, it is possible to use a standard viscous model. During the active state, with high magnetic field, a strong non-Newtonian nature becomes prevalent over the viscous one even at very high shear rate; the magnetic field dominates the apparent viscosity change, while the gap does not play any relevant role on the system behaviour. This simple assumption allows the designer to dimension the gap only considering the non-active state, as in standard viscous systems, and taking into account only the magnetic effect in the active state, where the gap does not change the proposed fluid model.

Calculation of the Initial Magnetic Field for Mercury's Magnetosphere Hybrid Model

NASA Astrophysics Data System (ADS)

Alexeev, Igor; Parunakian, David; Dyadechkin, Sergey; Belenkaya, Elena; Khodachenko, Maxim; Kallio, Esa; Alho, Markku

2018-03-01

Several types of numerical models are used to analyze the interactions of the solar wind flow with Mercury's magnetosphere, including kinetic models that determine magnetic and electric fields based on the spatial distribution of charges and currents, magnetohydrodynamic models that describe plasma as a conductive liquid, and hybrid models that describe ions kinetically in collisionless mode and represent electrons as a massless neutralizing liquid. The structure of resulting solutions is determined not only by the chosen set of equations that govern the behavior of plasma, but also by the initial and boundary conditions; i.e., their effects are not limited to the amount of computational work required to achieve a quasi-stationary solution. In this work, we have proposed using the magnetic field computed by the paraboloid model of Mercury's magnetosphere as the initial condition for subsequent hybrid modeling. The results of the model have been compared to measurements performed by the Messenger spacecraft during a single crossing of the magnetosheath and the magnetosphere. The selected orbit lies in the terminator plane, which allows us to observe two crossings of the bow shock and the magnetopause. In our calculations, we have defined the initial parameters of the global magnetospheric current systems in a way that allows us to minimize paraboloid magnetic field deviation along the trajectory of the Messenger from the experimental data. We have shown that the optimal initial field parameters include setting the penetration of a partial interplanetary magnetic field into the magnetosphere with a penetration coefficient of 0.2.

On the orientation of the backbone dipoles in native folds

PubMed Central

Ripoll, Daniel R.; Vila, Jorge A.; Scheraga, Harold A.

2005-01-01

The role of electrostatic interactions in determining the native fold of proteins has been investigated by analyzing the alignment of peptide bond dipole moments with the local electrostatic field generated by the rest of the molecule with and without solvent effects. This alignment was calculated for a set of 112 native proteins by using charges from a gas phase potential. Most of the peptide dipoles in this set of proteins are on average aligned with the electrostatic field. The dipole moments associated with α-helical conformations show the best alignment with the electrostatic field, followed by residues in β-strand conformations. The dipole moments associated with other secondary structure elements are on average better aligned than in randomly generated conformations. The alignment of a dipole with the local electrostatic field depends on both the topology of the native fold and the charge distribution assumed for all of the residues. The influences of (i) solvent effects, (ii) different sets of charges, and (iii) the charge distribution assumed for the whole molecule were examined with a subset of 22 proteins each of which contains <30 ionizable groups. The results show that alternative charge distribution models lead to significant differences among the associated electrostatic fields, whereas the electrostatic field is less sensitive to the particular set of the adopted charges themselves (empirical conformational energy program for peptides or parameters for solvation energy). PMID:15894608

Drilled shaft bridge foundation design parameters and procedures for bearing in SGC soils.

DOT National Transportation Integrated Search

2006-04-01

This report provides a simplified method to be used for evaluating the skin friction and tip resistance of : axially loaded drilled shafts. A summary of literature and current practice was completed and then a : comprehensive set of field and laborat...

Spectropolarimetry with PEPSI at the LBT: accuracy vs. precision in magnetic field measurements

NASA Astrophysics Data System (ADS)

Ilyin, Ilya; Strassmeier, Klaus G.; Woche, Manfred; Hofmann, Axel

2009-04-01

We present the design of the new PEPSI spectropolarimeter to be installed at the Large Binocular Telescope (LBT) in Arizona to measure the full set of Stokes parameters in spectral lines and outline its precision and the accuracy limiting factors.

Use of psi(alpha)-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals.

PubMed

Guseinov, Israfil

2004-02-01

In this study, using complete orthonormal sets of Psi(alpha)-ETOs (where alpha=1, 0, -1, -2, ...) introduced by the author, a large number of series expansion formulae for the multicenter electronic attraction (EA), electric field (EF) and electric field gradient (EFG) integrals of the Yukawa-like screened Coulomb potentials (SCPs) is presented through the new central and noncentral potentials and the overlap integrals with the same screening constants. The final results obtained are valid for arbitrary locations of STOs and their parameters.

Macroscopically constrained Wang-Landau method for systems with multiple order parameters and its application to drawing complex phase diagrams

NASA Astrophysics Data System (ADS)

Chan, C. H.; Brown, G.; Rikvold, P. A.

2017-05-01

A generalized approach to Wang-Landau simulations, macroscopically constrained Wang-Landau, is proposed to simulate the density of states of a system with multiple macroscopic order parameters. The method breaks a multidimensional random-walk process in phase space into many separate, one-dimensional random-walk processes in well-defined subspaces. Each of these random walks is constrained to a different set of values of the macroscopic order parameters. When the multivariable density of states is obtained for one set of values of fieldlike model parameters, the density of states for any other values of these parameters can be obtained by a simple transformation of the total system energy. All thermodynamic quantities of the system can then be rapidly calculated at any point in the phase diagram. We demonstrate how to use the multivariable density of states to draw the phase diagram, as well as order-parameter probability distributions at specific phase points, for a model spin-crossover material: an antiferromagnetic Ising model with ferromagnetic long-range interactions. The fieldlike parameters in this model are an effective magnetic field and the strength of the long-range interaction.

Real-time parameter optimization based on neural network for smart injection molding

NASA Astrophysics Data System (ADS)

Lee, H.; Liau, Y.; Ryu, K.

2018-03-01

The manufacturing industry has been facing several challenges, including sustainability, performance and quality of production. Manufacturers attempt to enhance the competitiveness of companies by implementing CPS (Cyber-Physical Systems) through the convergence of IoT(Internet of Things) and ICT(Information & Communication Technology) in the manufacturing process level. Injection molding process has a short cycle time and high productivity. This features have been making it suitable for mass production. In addition, this process is used to produce precise parts in various industry fields such as automobiles, optics and medical devices. Injection molding process has a mixture of discrete and continuous variables. In order to optimized the quality, variables that is generated in the injection molding process must be considered. Furthermore, Optimal parameter setting is time-consuming work to predict the optimum quality of the product. Since the process parameter cannot be easily corrected during the process execution. In this research, we propose a neural network based real-time process parameter optimization methodology that sets optimal process parameters by using mold data, molding machine data, and response data. This paper is expected to have academic contribution as a novel study of parameter optimization during production compare with pre - production parameter optimization in typical studies.

A statistical evaluation and comparison of VISSR Atmospheric Sounder (VAS) data and corresponding rawinsonde measurements

NASA Technical Reports Server (NTRS)

1984-01-01

Three mesoscale sounding data sets from the VISSR Atmospheric Sounder (VAS) produced using different retrieval techniques were evaluated of corresponding ground truth rawinsonde data for 6-7 March 1982. Mean, standard deviations, and RMS differences between the satellite and rawinsonde parameters were calculated over gridded fields in central Texas and Oklahoma. Large differences exist between each satellite data set and the ground truth data. Biases in the satellite temperature and moisture profiles seem extremely dependent upon the three dimensional structure of the atmosphere and range from 1 deg to 3 deg C for temperature and 3 deg to 6 deg C for dewpoint temperature. Atmospheric gradients of basic and derived parameters determined from the VAS data sets produced an adequate representation of the mesoscale environment but their magnitudes were often reduced by 30 to 50%.

Mixed variational formulations of finite element analysis of elastoacoustic/slosh fluid-structure interaction

NASA Technical Reports Server (NTRS)

Felippa, Carlos A.; Ohayon, Roger

1991-01-01

A general three-field variational principle is obtained for the motion of an acoustic fluid enclosed in a rigid or flexible container by the method of canonical decomposition applied to a modified form of the wave equation in the displacement potential. The general principle is specialized to a mixed two-field principle that contains the fluid displacement potential and pressure as independent fields. This principle contains a free parameter alpha. Semidiscrete finite-element equations of motion based on this principle are displayed and applied to the transient response and free-vibrations of the coupled fluid-structure problem. It is shown that a particular setting of alpha yields a rich set of formulations that can be customized to fit physical and computational requirements. The variational principle is then extended to handle slosh motions in a uniform gravity field, and used to derive semidiscrete equations of motion that account for such effects.

Impact of magnetic field parameters and iron oxide nanoparticle properties on heat generation for use in magnetic hyperthermia

PubMed Central

Shah, Rhythm R.; Davis, Todd P.; Glover, Amanda L.; Nikles, David E.; Brazel, Christopher S.

2015-01-01

Heating of nanoparticles (NPs) using an AC magnetic field depends on several factors, and optimization of these parameters can improve the efficiency of heat generation for effective cancer therapy while administering a low NP treatment dose. This study investigated magnetic field strength and frequency, NP size, NP concentration, and solution viscosity as important parameters that impact the heating efficiency of iron oxide NPs with magnetite (Fe3O4) and maghemite (γ-Fe2O3) crystal structures. Heating efficiencies were determined for each experimental setting, with specific absorption rates (SARs) ranging from 3.7 to 325.9 W/g Fe. Magnetic heating was conducted on iron oxide NPs synthesized in our laboratories (with average core sizes of 8, 11, 13, and 18 nm), as well as commercially-available iron oxides (with average core sizes of 8, 9, and 16 nm). The experimental magnetic coil system made it possible to isolate the effect of magnetic field parameters and independently study the effect on heat generation. The highest SAR values were found for the 18 nm synthesized particles and the maghemite nanopowder. Magnetic field strengths were applied in the range of 15.1 to 47.7 kA/m, with field frequencies ranging from 123 to 430 kHz. The best heating was observed for the highest field strengths and frequencies tested, with results following trends predicted by the Rosensweig equation. An increase in solution viscosity led to lower heating rates in nanoparticle solutions, which can have significant implications for the application of magnetic fluid hyperthermia in vivo. PMID:25960599

Impact of magnetic field parameters and iron oxide nanoparticle properties on heat generation for use in magnetic hyperthermia

NASA Astrophysics Data System (ADS)

Shah, Rhythm R.; Davis, Todd P.; Glover, Amanda L.; Nikles, David E.; Brazel, Christopher S.

2015-08-01

Heating of nanoparticles (NPs) using an AC magnetic field depends on several factors, and optimization of these parameters can improve the efficiency of heat generation for effective cancer therapy while administering a low NP treatment dose. This study investigated magnetic field strength and frequency, NP size, NP concentration, and solution viscosity as important parameters that impact the heating efficiency of iron oxide NPs with magnetite (Fe3O4) and maghemite (γ-Fe2O3) crystal structures. Heating efficiencies were determined for each experimental setting, with specific absorption rates (SARs) ranging from 3.7 to 325.9 W/g Fe. Magnetic heating was conducted on iron oxide NPs synthesized in our laboratories (with average core sizes of 8, 11, 13, and 18 nm), as well as commercially-available iron oxides (with average core sizes of 8, 9, and 16 nm). The experimental magnetic coil system made it possible to isolate the effect of magnetic field parameters and independently study the effect on heat generation. The highest SAR values were found for the 18 nm synthesized particles and the maghemite nanopowder. Magnetic field strengths were applied in the range of 15.1-47.7 kA/m, with field frequencies ranging from 123 to 430 kHz. The best heating was observed for the highest field strengths and frequencies tested, with results following trends predicted by the Rosensweig equation. An increase in solution viscosity led to lower heating rates in nanoparticle solutions, which can have significant implications for the application of magnetic fluid hyperthermia in vivo.

Towards high efficiency heliostat fields

NASA Astrophysics Data System (ADS)

Arbes, Florian; Wöhrbach, Markus; Gebreiter, Daniel; Weinrebe, Gerhard

2017-06-01

CSP power plants have great potential to substantially contribute to world energy supply. To set this free, cost reductions are required for future projects. Heliostat field layout optimization offers a great opportunity to improve field efficiency. Field efficiency primarily depends on the positions of the heliostats around the tower, commonly known as the heliostat field layout. Heliostat shape also influences efficiency. Improvements to optical efficiency results in electricity cost reduction without adding any extra technical complexity. Due to computational challenges heliostat fields are often arranged in patterns. The mathematical models of the radial staggered or spiral patterns are based on two parameters and thus lead to uniform patterns. Optical efficiencies of a heliostat field do not change uniformly with the distance to the tower, they even differ in the northern and southern field. A fixed pattern is not optimal in many parts of the heliostat field, especially when used as large scaled heliostat field. In this paper, two methods are described which allow to modify field density suitable to inconsistent field efficiencies. A new software for large scale heliostat field evaluation is presented, it allows for fast optimizations of several parameters for pattern modification routines. It was used to design a heliostat field with 23,000 heliostats, which is currently planned for a site in South Africa.

qPIPSA: Relating enzymatic kinetic parameters and interaction fields

PubMed Central

Gabdoulline, Razif R; Stein, Matthias; Wade, Rebecca C

2007-01-01

Background The simulation of metabolic networks in quantitative systems biology requires the assignment of enzymatic kinetic parameters. Experimentally determined values are often not available and therefore computational methods to estimate these parameters are needed. It is possible to use the three-dimensional structure of an enzyme to perform simulations of a reaction and derive kinetic parameters. However, this is computationally demanding and requires detailed knowledge of the enzyme mechanism. We have therefore sought to develop a general, simple and computationally efficient procedure to relate protein structural information to enzymatic kinetic parameters that allows consistency between the kinetic and structural information to be checked and estimation of kinetic constants for structurally and mechanistically similar enzymes. Results We describe qPIPSA: quantitative Protein Interaction Property Similarity Analysis. In this analysis, molecular interaction fields, for example, electrostatic potentials, are computed from the enzyme structures. Differences in molecular interaction fields between enzymes are then related to the ratios of their kinetic parameters. This procedure can be used to estimate unknown kinetic parameters when enzyme structural information is available and kinetic parameters have been measured for related enzymes or were obtained under different conditions. The detailed interaction of the enzyme with substrate or cofactors is not modeled and is assumed to be similar for all the proteins compared. The protein structure modeling protocol employed ensures that differences between models reflect genuine differences between the protein sequences, rather than random fluctuations in protein structure. Conclusion Provided that the experimental conditions and the protein structural models refer to the same protein state or conformation, correlations between interaction fields and kinetic parameters can be established for sets of related enzymes. Outliers may arise due to variation in the importance of different contributions to the kinetic parameters, such as protein stability and conformational changes. The qPIPSA approach can assist in the validation as well as estimation of kinetic parameters, and provide insights into enzyme mechanism. PMID:17919319

Crustal Fracturing Field and Presence of Fluid as Revealed by Seismic Anisotropy

NASA Astrophysics Data System (ADS)

Pastori, M.; Piccinini, D.; de Gori, P.; Margheriti, L.; Barchi, M. R.; di Bucci, D.

2010-12-01

In the last three years, we developed, tested and improved an automatic analysis code (Anisomat+) to calculate the shear wave splitting parameters, fast polarization direction (φ) and delay time (∂t). The code is a set of MatLab scripts able to retrieve crustal anisotropy parameters from three-component seismic recording of local earthquakes using horizontal component cross-correlation method. The analysis procedure consists in choosing an appropriate frequency range, that better highlights the signal containing the shear waves, and a length of time window on the seismogram centered on the S arrival (the temporal window contains at least one cycle of S wave). The code was compared to other two automatic analysis code (SPY and SHEBA) and tested on three Italian areas (Val d’Agri, Tiber Valley and L’Aquila surrounding) along the Apennine mountains. For each region we used the anisotropic parameters resulting from the automatic computation as a tool to determine the fracture field geometries connected with the active stress field. We compare the temporal variations of anisotropic parameters to the evolution of vp/vs ratio for the same seismicity. The anisotropic fast directions are used to define the active stress field (EDA model), finding a general consistence between fast direction and main stress indicators (focal mechanism and borehole break-out). The magnitude of delay time is used to define the fracture field intensity finding higher value in the volume where micro-seismicity occurs. Furthermore we studied temporal variations of anisotropic parameters and vp/vs ratio in order to explain if fluids play an important role in the earthquake generation process. The close association of anisotropic and vp/vs parameters variations and seismicity rate changes supports the hypothesis that the background seismicity is influenced by the fluctuation of pore fluid pressure in the rocks.

Decay properties and reaction dynamics of zirconium isotopes in the relativistic mean-field model

NASA Astrophysics Data System (ADS)

Panigrahi, M.; Panda, R. N.; Kumar, Bharat; Patra, S. K.

In the framework of relativistic mean-field theory, the ground state properties like binding energy, charge radius and quadrupole deformation parameter for various isotopes of zirconium from the valley of stability to drip-line region have been studied. The results are compared with the experimental data and we found reasonable agreement. The calculations are carried out for β-decay energy and β-decay half-life up to the drip-line. Total reaction and elastic differential cross-sections are also studied for few zirconium isotopes as projectiles with 12C as target, using different parameter sets namely NL3*, DD-ME2 and DD-PC1 in conjunction with Glauber model.

Visualizing the deep end of sound: plotting multi-parameter results from infrasound data analysis

NASA Astrophysics Data System (ADS)

Perttu, A. B.; Taisne, B.

2016-12-01

Infrasound is sound below the threshold of human hearing: approximately 20 Hz. The field of infrasound research, like other waveform based fields relies on several standard processing methods and data visualizations, including waveform plots and spectrograms. The installation of the International Monitoring System (IMS) global network of infrasound arrays, contributed to the resurgence of infrasound research. Array processing is an important method used in infrasound research, however, this method produces data sets with a large number of parameters, and requires innovative plotting techniques. The goal in designing new figures is to be able to present easily comprehendible, and information-rich plots by careful selection of data density and plotting methods.

Continued fractions with limit periodic coefficients

NASA Astrophysics Data System (ADS)

Buslaev, V. I.

2018-02-01

The boundary properties of functions represented by limit periodic continued fractions of a fairly general form are investigated. Such functions are shown to have no single-valued meromorphic extension to any neighbourhood of any non-isolated boundary point of the set of convergence of the continued fraction. The boundary of the set of meromorphy has the property of symmetry in an external field determined by the parameters of the continued fraction. Bibliography: 26 titles.

Statistical electric field and switching time distributions in PZT 1Nb2Sr ceramics: Crystal- and microstructure effects

NASA Astrophysics Data System (ADS)

Zhukov, Sergey; Kungl, Hans; Genenko, Yuri A.; von Seggern, Heinz

2014-01-01

Dispersive polarization response of ferroelectric PZT ceramics is analyzed assuming the inhomogeneous field mechanism of polarization switching. In terms of this model, the local polarization switching proceeds according to the Kolmogorov-Avrami-Ishibashi scenario with the switching time determined by the local electric field. As a result, the total polarization reversal is dominated by the statistical distribution of the local field magnitudes. Microscopic parameters of this model (the high-field switching time and the activation field) as well as the statistical field and consequent switching time distributions due to disorder at a mesoscopic scale can be directly determined from a set of experiments measuring the time dependence of the total polarization switching, when applying electric fields of different magnitudes. PZT 1Nb2Sr ceramics with Zr/Ti ratios 51.5/48.5, 52.25/47.75, and 60/40 with four different grain sizes each were analyzed following this approach. Pronounced differences of field and switching time distributions were found depending on the Zr/Ti ratios. Varying grain size also affects polarization reversal parameters, but in another way. The field distributions remain almost constant with grain size whereas switching times and activation field tend to decrease with increasing grain size. The quantitative changes of the latter parameters with grain size are very different depending on composition. The origin of the effects on the field and switching time distributions are related to differences in structural and microstructural characteristics of the materials and are discussed with respect to the hysteresis loops observed under bipolar electrical cycling.

Instabilities of Current Carrying Torus

NASA Astrophysics Data System (ADS)

Liu, Wenjuan; Qiu, J.

2010-05-01

We investigate the initial equilibrium and stability conditions for an uniform current-carrying plasma ring with a non-trivial toroidal magnetic field Bt. Realistic parameters comparable to observations are used to describe the magnetic field inside and outside the torus. The external poloidal magnetic field is assumed to fall off as a power function with decay index n (n = - d log (Bex) /d log(h)). The parameter space is explored to find all initial equilibrium solutions, at which perturbation is introduced. It is shown that with non-trivial toroidal field, the current ring attains equilibrium with a weaker external field. It is also shown that the torus attains equilibrium at higher altitude when the external field decays more rapidly (greater n) or the ratio of the toroidal flux in the torus to the external field increases. We further study stabilities of the torus at equilibrium by defining a critical decay index ncr (Kliem and Török 2006). A sufficiently strong toroidal field can completely suppress the torus instability due to the current hoop force. With a weak toroidal field, similar to the case of Bt=0, the instability occurs when the external magnetic field declines rapidly with height when the field decay index n>ncr. For realistic sets of parameters, the equilibrium height is within 10 solar radii, and the effective ncr is in the range of 1.0-1.6. The critical decay index increases when the ratio of the toroidal flux to the external field decreases. This work is supported by NSF CAREER grant ATM-0748428.

Optimum data weighting and error calibration for estimation of gravitational parameters

NASA Technical Reports Server (NTRS)

Lerch, F. J.

1989-01-01

A new technique was developed for the weighting of data from satellite tracking systems in order to obtain an optimum least squares solution and an error calibration for the solution parameters. Data sets from optical, electronic, and laser systems on 17 satellites in GEM-T1 (Goddard Earth Model, 36x36 spherical harmonic field) were employed toward application of this technique for gravity field parameters. Also, GEM-T2 (31 satellites) was recently computed as a direct application of the method and is summarized here. The method employs subset solutions of the data associated with the complete solution and uses an algorithm to adjust the data weights by requiring the differences of parameters between solutions to agree with their error estimates. With the adjusted weights the process provides for an automatic calibration of the error estimates for the solution parameters. The data weights derived are generally much smaller than corresponding weights obtained from nominal values of observation accuracy or residuals. Independent tests show significant improvement for solutions with optimal weighting as compared to the nominal weighting. The technique is general and may be applied to orbit parameters, station coordinates, or other parameters than the gravity model.

Stability analysis in tachyonic potential chameleon cosmology

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

Farajollahi, H.; Salehi, A.; Tayebi, F.

2011-05-01

We study general properties of attractors for tachyonic potential chameleon scalar-field model which possess cosmological scaling solutions. An analytic formulation is given to obtain fixed points with a discussion on their stability. The model predicts a dynamical equation of state parameter with phantom crossing behavior for an accelerating universe. We constrain the parameters of the model by best fitting with the recent data-sets from supernovae and simulated data points for redshift drift experiment generated by Monte Carlo simulations.

Comparing UV/EUV line parameters and magnetic field in a quiescent prominence with tornadoes

NASA Astrophysics Data System (ADS)

Levens, P. J.; Labrosse, N.; Schmieder, B.; López Ariste, A.; Fletcher, L.

2017-10-01

Context. Understanding the relationship between plasma and the magnetic field is important for describing and explaining the observed dynamics of solar prominences. Aims: We determine if a close relationship can be found between plasma and magnetic field parameters, measured at high resolution in a well-observed prominence. Methods: A prominence observed on 15 July 2014 by the Interface Region Imaging Spectrograph (IRIS), Hinode, the Solar Dynamics Observatory (SDO), and the Télescope Héliographique pour l'Étude du Magnétisme et des Instabilités Solaires (THEMIS) is selected. We perform a robust co-alignment of data sets using a 2D cross-correlation technique. Magnetic field parameters are derived from spectropolarimetric measurements of the He I D3 line from THEMIS. Line ratios and line-of-sight velocities from the Mg II h and k lines observed by IRIS are compared with magnetic field strength, inclination, and azimuth. Electron densities are calculated using Fe xii line ratios from the Hinode Extreme-ultraviolet Imaging Spectrometer, which are compared to THEMIS and IRIS data. Results: We find Mg II k/h ratios of around 1.4 everywhere, similar to values found previously in prominences. Also, the magnetic field is strongest ( 30 G) and predominantly horizontal in the tornado-like legs of the prominence. The k3 Doppler shift is found to be between ±10 km s-1 everywhere. Electron densities at a temperature of 1.5 × 106 K are found to be around 109 cm-3. No significant correlations are found between the magnetic field parameters and any of the other plasma parameters inferred from spectroscopy, which may be explained by the large differences in the temperatures of the lines used in this study. Conclusions: This is the first time that a detailed statistical study of plasma and magnetic field parameters has been performed at high spatial resolution in a prominence. Our results provide important constraints on future models of the plasma and magnetic field in these structures.

List-Based Simulated Annealing Algorithm for Traveling Salesman Problem

PubMed Central

Zhan, Shi-hua; Lin, Juan; Zhang, Ze-jun

2016-01-01

Simulated annealing (SA) algorithm is a popular intelligent optimization algorithm which has been successfully applied in many fields. Parameters' setting is a key factor for its performance, but it is also a tedious work. To simplify parameters setting, we present a list-based simulated annealing (LBSA) algorithm to solve traveling salesman problem (TSP). LBSA algorithm uses a novel list-based cooling schedule to control the decrease of temperature. Specifically, a list of temperatures is created first, and then the maximum temperature in list is used by Metropolis acceptance criterion to decide whether to accept a candidate solution. The temperature list is adapted iteratively according to the topology of the solution space of the problem. The effectiveness and the parameter sensitivity of the list-based cooling schedule are illustrated through benchmark TSP problems. The LBSA algorithm, whose performance is robust on a wide range of parameter values, shows competitive performance compared with some other state-of-the-art algorithms. PMID:27034650

Effect of electric potential and current on mandibular linear measurements in cone beam CT.

PubMed

Panmekiate, S; Apinhasmit, W; Petersson, A

2012-10-01

The purpose of this study was to compare mandibular linear distances measured from cone beam CT (CBCT) images produced by different radiographic parameter settings (peak kilovoltage and milliampere value). 20 cadaver hemimandibles with edentulous ridges posterior to the mental foramen were embedded in clear resin blocks and scanned by a CBCT machine (CB MercuRay(TM); Hitachi Medico Technology Corp., Chiba-ken, Japan). The radiographic parameters comprised four peak kilovoltage settings (60 kVp, 80 kVp, 100 kVp and 120 kVp) and two milliampere settings (10 mA and 15 mA). A 102.4 mm field of view was chosen. Each hemimandible was scanned 8 times with 8 different parameter combinations resulting in 160 CBCT data sets. On the cross-sectional images, six linear distances were measured. To assess the intraobserver variation, the 160 data sets were remeasured after 2 weeks. The measurement precision was calculated using Dahlberg's formula. With the same peak kilovoltage, the measurements yielded by different milliampere values were compared using the paired t-test. With the same milliampere value, the measurements yielded by different peak kilovoltage were compared using analysis of variance. A significant difference was considered when p < 0.05. Measurement precision varied from 0.03 mm to 0.28 mm. No significant differences in the distances were found among the different radiographic parameter combinations. Based upon the specific machine in the present study, low peak kilovoltage and milliampere value might be used for linear measurements in the posterior mandible.

Universal relations for range corrections to Efimov features

DOE PAGES

Ji, Chen; Braaten, Eric; Phillips, Daniel R.; ...

2015-09-09

In a three-body system of identical bosons interacting through a large S-wave scattering length a, there are several sets of features related to the Efimov effect that are characterized by discrete scale invariance. Effective field theory was recently used to derive universal relations between these Efimov features that include the first-order correction due to a nonzero effective range r s. We reveal a simple pattern in these range corrections that had not been previously identified. The pattern is explained by the renormalization group for the effective field theory, which implies that the Efimov three-body parameter runs logarithmically with the momentummore » scale at a rate proportional to r s/a. The running Efimov parameter also explains the empirical observation that range corrections can be largely taken into account by shifting the Efimov parameter by an adjustable parameter divided by a. Furthermore, the accuracy of universal relations that include first-order range corrections is verified by comparing them with various theoretical calculations using models with nonzero range.« less

Ultimate Limit to the Spatial Resolution in Magnetic Imaging

NASA Astrophysics Data System (ADS)

Matthews, John; Wellstood, Frederick C.; Chatraphorn, Sojiphong

2003-03-01

Motivated by the continual improvement in the spatial resolution of source currents detected by magnetic field imaging, in particular scanning SQUID microscopy, we have determined a theoretical limit to the spatial resolution for a given set of parameters. The guiding principle here is that by adding known information (e.g. CAD diagram) about the source currents into the inversion algorithm, we reduce the number of unknown parameters and hence lower the uncertainty in the remaining parameters. We consider the ultimate limit to be the case where all the information about the system is known, except for a single parameter, e.g. the separation w of two long, straight wires each carrying a current I/2. For this particular example we find that for a current I=100;μA, with magnetic field noise Δ B=10 pT, at a standoff z=100;μm, the minimum resolvable separation is 2;μm, about an order of magnitude less than the present limit.

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.

PubMed

Garrido, Nuno M; Jorge, Miguel; Queimada, António J; Gomes, José R B; Economou, Ioannis G; Macedo, Eugénia A

2011-10-14

The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies of hydration of several alkyl-aromatic compounds--benzene, mono-, di- and tri-substituted alkylbenzenes--using molecular simulation techniques. In the second part of the paper, we report a new model that is able to improve such hydration energy predictions, based on Lennard Jones parameters from the recent TraPPE-EH force field and atomic partial charges obtained from natural population analysis of density functional theory calculations. We apply a scaling factor determined by fitting the experimental hydration energy of only two solutes, and then present a simple rule to generate atomic partial charges for different substituted alkyl-aromatics. This rule has the added advantages of eliminating the unnecessary assumption of fixed charge on every substituted carbon atom and providing a simple guideline for extrapolating the charge assignment to any multi-substituted alkyl-aromatic molecule. The point charges derived here yield excellent predictions of experimental Gibbs energies of hydration, with an overall absolute average deviation of less than 0.6 kJ mol(-1). This new parameter set can also give good predictive performance for other thermodynamic properties and liquid structural information.

Nanofluid flow and heat transfer due to a stretching cylinder in the presence of magnetic field

NASA Astrophysics Data System (ADS)

Ashorynejad, H. R.; Sheikholeslami, M.; Pop, I.; Ganji, D. D.

2013-03-01

In this paper, flow and heat transfer of a nanofluid over a stretching cylinder in the presence of magnetic field has been investigated. The governing partial differential equations with the corresponding boundary conditions are reduced to a set of ordinary differential equations with the appropriate boundary conditions using similarity transformation, which is then solved numerically by the fourth order Runge-Kutta integration scheme featuring a shooting technique. Different types of nanoparticles as copper (Cu), silver (Ag), alumina (Al2O3) and titanium oxide (TiO2) with water as their base fluid has been considered. The influence of significant parameters such as nanoparticle volume fraction, nanofluids type, magnetic parameter and Reynolds number on the flow and heat transfer characteristics is discussed. It was found that the Nusselt number increases as each of Reynolds number or nanoparticles volume fraction increase, but it decreases as magnetic parameter increase. Also it can be found that choosing copper (for small of magnetic parameter) and alumina (for large values of magnetic parameter) leads to the highest cooling performance for this problem.

Confinement control mechanism for two-electron Hulthen quantum dots in plasmas

NASA Astrophysics Data System (ADS)

Bahar, M. K.; Soylu, A.

2018-05-01

In this study, for the first time, the energies of two-electron Hulthen quantum dots (TEHQdots) embedded in Debye and quantum plasmas modeled by the more general exponential cosine screened Coulomb (MGECSC) potential under the combined influence of electric and magnetic fields are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. To do this, the four different forms of the MGECSC potential, which set through the different cases of the potential parameters, are taken into consideration. We propose that plasma environments form considerable quantum mechanical effects for quantum dots and other atomic systems and that plasmas are important experimental arguments. In this study, by considering the quantum dot parameters, the external field parameters, and the plasma screening parameters, a control mechanism of the confinement on energies of TEHQdots and the frequency of the radiation emitted by TEHQdots as a result of any excitation is discussed. In this mechanism, the behaviors, similarities, the functionalities of the control parameters, and the influences of plasmas on these quantities are explored.

Fisher information of a single qubit interacts with a spin-qubit in the presence of a magnetic field

NASA Astrophysics Data System (ADS)

Metwally, N.

2018-06-01

In this contribution, quantum Fisher information is utilized to estimate the parameters of a central qubit interacting with a single-spin qubit. The effect of the longitudinal, transverse and the rotating strengths of the magnetic field on the estimation degree is discussed. It is shown that, in the resonance case, the number of peaks and consequently the size of the estimation regions increase as the rotating magnetic field strength increases. The precision estimation of the central qubit parameters depends on the initial state settings of the central and the spin-qubit, either encode classical or quantum information. It is displayed that, the upper bounds of the estimation degree are large if the two qubits encode classical information. In the non-resonance case, the estimation degree depends on which of the longitudinal/transverse strength is larger. The coupling constant between the central qubit and the spin-qubit has a different effect on the estimation degree of the weight and the phase parameters, where the possibility of estimating the weight parameter decreases as the coupling constant increases, while it increases for the phase parameter. For large number of spin-particles, namely, we have a spin-bath particles, the upper bounds of the Fisher information with respect to the weight parameter of the central qubit decreases as the number of the spin particle increases. As the interaction time increases, the upper bounds appear at different initial values of the weight parameter.

A statistical evaluation and comparison of VISSR Atmospheric Sounder (VAS) data

NASA Technical Reports Server (NTRS)

Jedlovec, G. J.

1984-01-01

In order to account for the temporal and spatial discrepancies between the VAS and rawinsonde soundings, the rawinsonde data were adjusted to a common hour of release where the new observation time corresponded to the satellite scan time. Both the satellite and rawinsonde observations of the basic atmospheric parameters (T Td, and Z) were objectively analyzed to a uniform grid maintaining the same mesoscale structure in each data set. The performance of each retrieval algorithm in producing accurate and representative soundings was evaluated using statistical parameters such as the mean, standard deviation, and root mean square of the difference fields for each parameter and grid level. Horizontal structure was also qualitatively evaluated by examining atmospheric features on constant pressure surfaces. An analysis of the vertical structure of the atmosphere were also performed by looking at colocated and grid mean vertical profiles of both the satellite and rawinsonde data sets. Highlights of these results are presented.

Splitting of the Low Landau Levels into a Set of Positive Lebesgue Measure under Small Periodic Perturbations

NASA Astrophysics Data System (ADS)

Dinaburg, E. I.; Sinai, Ya. G.; Soshnikov, A. B.

We study the spectral properties of a two-dimensional Schrödinger operator with a uniform magnetic field and a small external periodic field: where and , are small parameters. Representing as the direct integral of one-dimensional quasi-periodic difference operators with long-range potential and employing recent results of E.I.Dinaburg about Anderson localization for such operators (we assume to be typical irrational) we construct the full set of generalised eigenfunctions for the low Landau bands. We also show that the Lebesgue measure of the low bands is positive and proportional in the main order to .

Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields.

PubMed

Furman, David; Carmeli, Benny; Zeiri, Yehuda; Kosloff, Ronnie

2018-06-12

Particle swarm optimization (PSO) is a powerful metaheuristic population-based global optimization algorithm. However, when it is applied to nonseparable objective functions, its performance on multimodal landscapes is significantly degraded. Here we show that a significant improvement in the search quality and efficiency on multimodal functions can be achieved by enhancing the basic rotation-invariant PSO algorithm with isotropic Gaussian mutation operators. The new algorithm demonstrates superior performance across several nonlinear, multimodal benchmark functions compared with the rotation-invariant PSO algorithm and the well-established simulated annealing and sequential one-parameter parabolic interpolation methods. A search for the optimal set of parameters for the dispersion interaction model in the ReaxFF- lg reactive force field was carried out with respect to accurate DFT-TS calculations. The resulting optimized force field accurately describes the equations of state of several high-energy molecular crystals where such interactions are of crucial importance. The improved algorithm also presents better performance compared to a genetic algorithm optimization method in the optimization of the parameters of a ReaxFF- lg correction model. The computational framework is implemented in a stand-alone C++ code that allows the straightforward development of ReaxFF reactive force fields.

Modeling of microstructure evolution in direct metal laser sintering: A phase field approach

NASA Astrophysics Data System (ADS)

Nandy, Jyotirmoy; Sarangi, Hrushikesh; Sahoo, Seshadev

2017-02-01

Direct Metal Laser Sintering (DMLS) is a new technology in the field of additive manufacturing, which builds metal parts in a layer by layer fashion directly from the powder bed. The process occurs within a very short time period with rapid solidification rate. Slight variations in the process parameters may cause enormous change in the final build parts. The physical and mechanical properties of the final build parts are dependent on the solidification rate which directly affects the microstructure of the material. Thus, the evolving of microstructure plays a vital role in the process parameters optimization. Nowadays, the increase in computational power allows for direct simulations of microstructures during materials processing for specific manufacturing conditions. In this study, modeling of microstructure evolution of Al-Si-10Mg powder in DMLS process was carried out by using a phase field approach. A MATLAB code was developed to solve the set of phase field equations, where simulation parameters include temperature gradient, laser scan speed and laser power. The effects of temperature gradient on microstructure evolution were studied and found that with increase in temperature gradient, the dendritic tip grows at a faster rate.

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

PubMed Central

2015-01-01

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard–Jones combining rules. The force field gives strong performance on α-helical and β-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. PMID:25328495

Saturn systems holddown acoustic efficiency and normalized acoustic power spectrum.

NASA Technical Reports Server (NTRS)

Gilbert, D. W.

1972-01-01

Saturn systems field acoustic data are used to derive mid- and far-field prediction parameters for rocket engine noise. The data were obtained during Saturn vehicle launches at the Kennedy Space Center. The data base is a sorted set of acoustic data measured during the period 1961 through 1971 for Saturn system launches SA-1 through AS-509. The model assumes hemispherical radiation from a simple source located at the intersection of the longitudinal axis of each booster and the engine exit plane. The model parameters are evaluated only during vehicle holddown. The acoustic normalized power spectrum and efficiency for each system are isolated as a composite from the data using linear numerical methods. The specific definitions of each allows separation. The resulting power spectra are nondimensionalized as a function of rocket engine parameters. The nondimensional Saturn system acoustic spectrum and efficiencies are compared as a function of Strouhal number with power spectra from other systems.

Homogeneous quantum electrodynamic turbulence

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1992-01-01

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

Obtaining parsimonious hydraulic conductivity fields using head and transport observations: A Bayesian geostatistical parameter estimation approach

NASA Astrophysics Data System (ADS)

Fienen, M.; Hunt, R.; Krabbenhoft, D.; Clemo, T.

2009-08-01

Flow path delineation is a valuable tool for interpreting the subsurface hydrogeochemical environment. Different types of data, such as groundwater flow and transport, inform different aspects of hydrogeologic parameter values (hydraulic conductivity in this case) which, in turn, determine flow paths. This work combines flow and transport information to estimate a unified set of hydrogeologic parameters using the Bayesian geostatistical inverse approach. Parameter flexibility is allowed by using a highly parameterized approach with the level of complexity informed by the data. Despite the effort to adhere to the ideal of minimal a priori structure imposed on the problem, extreme contrasts in parameters can result in the need to censor correlation across hydrostratigraphic bounding surfaces. These partitions segregate parameters into facies associations. With an iterative approach in which partitions are based on inspection of initial estimates, flow path interpretation is progressively refined through the inclusion of more types of data. Head observations, stable oxygen isotopes (18O/16O ratios), and tritium are all used to progressively refine flow path delineation on an isthmus between two lakes in the Trout Lake watershed, northern Wisconsin, United States. Despite allowing significant parameter freedom by estimating many distributed parameter values, a smooth field is obtained.

Obtaining parsimonious hydraulic conductivity fields using head and transport observations: A Bayesian geostatistical parameter estimation approach

USGS Publications Warehouse

Fienen, M.; Hunt, R.; Krabbenhoft, D.; Clemo, T.

2009-01-01

Flow path delineation is a valuable tool for interpreting the subsurface hydrogeochemical environment. Different types of data, such as groundwater flow and transport, inform different aspects of hydrogeologic parameter values (hydraulic conductivity in this case) which, in turn, determine flow paths. This work combines flow and transport information to estimate a unified set of hydrogeologic parameters using the Bayesian geostatistical inverse approach. Parameter flexibility is allowed by using a highly parameterized approach with the level of complexity informed by the data. Despite the effort to adhere to the ideal of minimal a priori structure imposed on the problem, extreme contrasts in parameters can result in the need to censor correlation across hydrostratigraphic bounding surfaces. These partitions segregate parameters into facies associations. With an iterative approach in which partitions are based on inspection of initial estimates, flow path interpretation is progressively refined through the inclusion of more types of data. Head observations, stable oxygen isotopes (18O/16O ratios), and tritium are all used to progressively refine flow path delineation on an isthmus between two lakes in the Trout Lake watershed, northern Wisconsin, United States. Despite allowing significant parameter freedom by estimating many distributed parameter values, a smooth field is obtained.

Simple Model for the Benzene Hexafluorobenzene Interaction

DOE PAGES

Tillack, Andreas F.; Robinson, Bruce H.

2017-06-05

While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions,more » and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.« less

Adiabatically modeling quantum gates with two-site Heisenberg spins chain: Noise vs interferometry

NASA Astrophysics Data System (ADS)

Jipdi, M. N.; Tchoffo, M.; Fai, L. C.

2018-02-01

We study the Landau Zener (LZ) dynamics of a two-site Heisenberg spin chain assisted with noise and focus on the implementation of logic gates via the resulting quantum interference. We present the evidence of the quantum interference phenomenon in triplet spin states and confirm that, three-level systems mimic Landau-Zener-Stückelberg (LZS) interferometers with occupancies dependent on the effective phase. It emerges that, the critical parameters tailoring the system are obtained for constructive interferences where the two sets of the chain are found to be maximally entangled. Our findings demonstrate that the enhancement of the magnetic field strength suppresses noise effects; consequently, the noise severely impacts the occurrence of quantum interference for weak magnetic fields while for strong fields, quantum interference subsists and allows the modeling of universal sets of quantum gates.

Simple Model for the Benzene Hexafluorobenzene Interaction

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

Tillack, Andreas F.; Robinson, Bruce H.

While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions,more » and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.« less

K-ε Turbulence Model Parameter Estimates Using an Approximate Self-similar Jet-in-Crossflow Solution

DOE PAGES

DeChant, Lawrence; Ray, Jaideep; Lefantzi, Sophia; ...

2017-06-09

The k-ε turbulence model has been described as perhaps “the most widely used complete turbulence model.” This family of heuristic Reynolds Averaged Navier-Stokes (RANS) turbulence closures is supported by a suite of model parameters that have been estimated by demanding the satisfaction of well-established canonical flows such as homogeneous shear flow, log-law behavior, etc. While this procedure does yield a set of so-called nominal parameters, it is abundantly clear that they do not provide a universally satisfactory turbulence model that is capable of simulating complex flows. Recent work on the Bayesian calibration of the k-ε model using jet-in-crossflow wind tunnelmore » data has yielded parameter estimates that are far more predictive than nominal parameter values. In this paper, we develop a self-similar asymptotic solution for axisymmetric jet-in-crossflow interactions and derive analytical estimates of the parameters that were inferred using Bayesian calibration. The self-similar method utilizes a near field approach to estimate the turbulence model parameters while retaining the classical far-field scaling to model flow field quantities. Our parameter values are seen to be far more predictive than the nominal values, as checked using RANS simulations and experimental measurements. They are also closer to the Bayesian estimates than the nominal parameters. A traditional simplified jet trajectory model is explicitly related to the turbulence model parameters and is shown to yield good agreement with measurement when utilizing the analytical derived turbulence model coefficients. Finally, the close agreement between the turbulence model coefficients obtained via Bayesian calibration and the analytically estimated coefficients derived in this paper is consistent with the contention that the Bayesian calibration approach is firmly rooted in the underlying physical description.« less

Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

PubMed Central

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-01-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use 13C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Proteins 2014; 82:195–215. © 2013 Wiley Periodicals, Inc. PMID:23818175

Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction

DTIC Science & Technology

2008-07-29

studied are set to zero and a constrained MM minimization is performed. It is critical that all other force field parameters (for bonds, angles, charges...identifying the symmetry of the problem and tailoring the parameterization accordingly may be critical . For Phase I, the above described procedure was...tasks and the evaluation of their properties. The tremendous number of possible ionic liquids that are within reach makes it critical that a reliable

Fuzzy logic controllers for electrotechnical devices - On-site tuning approach

NASA Astrophysics Data System (ADS)

Hissel, D.; Maussion, P.; Faucher, J.

2001-12-01

Fuzzy logic offers nowadays an interesting alternative to the designers of non linear control laws for electrical or electromechanical systems. However, due to the huge number of tuning parameters, this kind of control is only used in a few industrial applications. This paper proposes a new, very simple, on-site tuning strategy for a PID-like fuzzy logic controller. Thanks to the experimental designs methodology, we will propose sets of optimized pre-established settings for this kind of fuzzy controllers. The proposed parameters are only depending on one on-site open-loop identification test. In this way, this on-site tuning methodology has to be compared to the Ziegler-Nichols one's for conventional controllers. Experimental results (on a permanent magnets synchronous motor and on a DC/DC converter) will underline all the efficiency of this tuning methodology. Finally, the field of validity of the proposed pre-established settings will be given.

CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.

PubMed

Kim, Seonghoon; Lee, Jumin; Jo, Sunhwan; Brooks, Charles L; Lee, Hui Sun; Im, Wonpil

2017-06-05

Reading ligand structures into any simulation program is often nontrivial and time consuming, especially when the force field parameters and/or structure files of the corresponding molecules are not available. To address this problem, we have developed Ligand Reader & Modeler in CHARMM-GUI. Users can upload ligand structure information in various forms (using PDB ID, ligand ID, SMILES, MOL/MOL2/SDF file, or PDB/mmCIF file), and the uploaded structure is displayed on a sketchpad for verification and further modification. Based on the displayed structure, Ligand Reader & Modeler generates the ligand force field parameters and necessary structure files by searching for the ligand in the CHARMM force field library or using the CHARMM general force field (CGenFF). In addition, users can define chemical substitution sites and draw substituents in each site on the sketchpad to generate a set of combinatorial structure files and corresponding force field parameters for throughput or alchemical free energy simulations. Finally, the output from Ligand Reader & Modeler can be used in other CHARMM-GUI modules to build a protein-ligand simulation system for all supported simulation programs, such as CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. Ligand Reader & Modeler is available as a functional module of CHARMM-GUI at http://www.charmm-gui.org/input/ligandrm. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

A Fast and Scalable Method for A-Optimal Design of Experiments for Infinite-dimensional Bayesian Nonlinear Inverse Problems with Application to Porous Medium Flow

NASA Astrophysics Data System (ADS)

Petra, N.; Alexanderian, A.; Stadler, G.; Ghattas, O.

2015-12-01

We address the problem of optimal experimental design (OED) for Bayesian nonlinear inverse problems governed by partial differential equations (PDEs). The inverse problem seeks to infer a parameter field (e.g., the log permeability field in a porous medium flow model problem) from synthetic observations at a set of sensor locations and from the governing PDEs. The goal of the OED problem is to find an optimal placement of sensors so as to minimize the uncertainty in the inferred parameter field. We formulate the OED objective function by generalizing the classical A-optimal experimental design criterion using the expected value of the trace of the posterior covariance. This expected value is computed through sample averaging over the set of likely experimental data. Due to the infinite-dimensional character of the parameter field, we seek an optimization method that solves the OED problem at a cost (measured in the number of forward PDE solves) that is independent of both the parameter and the sensor dimension. To facilitate this goal, we construct a Gaussian approximation to the posterior at the maximum a posteriori probability (MAP) point, and use the resulting covariance operator to define the OED objective function. We use randomized trace estimation to compute the trace of this covariance operator. The resulting OED problem includes as constraints the system of PDEs characterizing the MAP point, and the PDEs describing the action of the covariance (of the Gaussian approximation to the posterior) to vectors. We control the sparsity of the sensor configurations using sparsifying penalty functions, and solve the resulting penalized bilevel optimization problem via an interior-point quasi-Newton method, where gradient information is computed via adjoints. We elaborate our OED method for the problem of determining the optimal sensor configuration to best infer the log permeability field in a porous medium flow problem. Numerical results show that the number of PDE solves required for the evaluation of the OED objective function and its gradient is essentially independent of both the parameter dimension and the sensor dimension (i.e., the number of candidate sensor locations). The number of quasi-Newton iterations for computing an OED also exhibits the same dimension invariance properties.

Low-field NMR logging sensor for measuring hydraulic parameters of model soils

NASA Astrophysics Data System (ADS)

Sucre, Oscar; Pohlmeier, Andreas; Minière, Adrien; Blümich, Bernhard

2011-08-01

SummaryKnowing the exact hydraulic parameters of soils is very important for improving water management in agriculture and for the refinement of climate models. Up to now, however, the investigation of such parameters has required applying two techniques simultaneously which is time-consuming and invasive. Thus, the objective of this current study is to present only one technique, i.e., a new non-invasive method to measure hydraulic parameters of model soils by using low-field nuclear magnetic resonance (NMR). Hereby, two model clay or sandy soils were respectively filled in a 2 m-long acetate column having an integrated PVC tube. After the soils were completely saturated with water, a low-field NMR sensor was moved up and down in the PVC tube to quantitatively measure along the whole column the initial water content of each soil sample. Thereafter, both columns were allowed to drain. Meanwhile, the NMR sensor was set at a certain depth to measure the water content of that soil slice. Once the hydraulic equilibrium was reached in each of the two columns, a final moisture profile was taken along the whole column. Three curves were subsequently generated accordingly: (1) the initial moisture profile, (2) the evolution curve of the moisture depletion at that particular depth, and (3) the final moisture profile. All three curves were then inverse analyzed using a MATLAB code over numerical data produced with the van Genuchten-Mualem model. Hereby, a set of values ( α, n, θr and θs) was found for the hydraulic parameters for the soils under research. Additionally, the complete decaying NMR signal could be analyzed through Inverse Laplace Transformation and averaged on the 1/ T2 space. Through measurement of the decay in pure water, the effect on the relaxation caused by the sample could be estimated from the obtained spectra. The migration of the sample-related average <1/ T2, Sample> with decreasing saturation speaks for a enhancement of the surface relaxation as the soil dries, in concordance with results found by other authors. In conclusion, this low-field mobile NMR technique has proven itself to be a fast and a non-invasive mean to investigate the hydraulic behavior of soils and to explore microscopical aspect of the water retained in them. In the future, the sensor should allow easy soil moisture measurements on-field.

Connecting the large- and the small-scale magnetic fields of solar-like stars

NASA Astrophysics Data System (ADS)

Lehmann, L. T.; Jardine, M. M.; Mackay, D. H.; Vidotto, A. A.

2018-05-01

A key question in understanding the observed magnetic field topologies of cool stars is the link between the small- and the large-scale magnetic field and the influence of the stellar parameters on the magnetic field topology. We examine various simulated stars to connect the small-scale with the observable large-scale field. The highly resolved 3D simulations we used couple a flux transport model with a non-potential coronal model using a magnetofrictional technique. The surface magnetic field of these simulations is decomposed into spherical harmonics which enables us to analyse the magnetic field topologies on a wide range of length scales and to filter the large-scale magnetic field for a direct comparison with the observations. We show that the large-scale field of the self-consistent simulations fits the observed solar-like stars and is mainly set up by the global dipolar field and the large-scale properties of the flux pattern, e.g. the averaged latitudinal position of the emerging small-scale field and its global polarity pattern. The stellar parameters flux emergence rate, differential rotation and meridional flow affect the large-scale magnetic field topology. An increased flux emergence rate increases the magnetic flux in all field components and an increased differential rotation increases the toroidal field fraction by decreasing the poloidal field. The meridional flow affects the distribution of the magnetic energy across the spherical harmonic modes.

Static magnetic susceptibility, crystal field and exchange interactions in rare earth titanate pyrochlores.

PubMed

Malkin, B Z; Lummen, T T A; van Loosdrecht, P H M; Dhalenne, G; Zakirov, A R

2010-07-14

The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R(2)Ti(2)O(7) (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the site and bulk susceptibilities of the pyrochlore lattice are derived taking into account long range dipole-dipole interactions and anisotropic exchange interactions between the nearest neighbor rare earth ions. The sets of crystal field parameters and anisotropic exchange coupling constants have been determined and their variations along the lanthanide series are discussed.

Empirical scoring functions for advanced protein-ligand docking with PLANTS.

PubMed

Korb, Oliver; Stützle, Thomas; Exner, Thomas E

2009-01-01

In this paper we present two empirical scoring functions, PLANTS(CHEMPLP) and PLANTS(PLP), designed for our docking algorithm PLANTS (Protein-Ligand ANT System), which is based on ant colony optimization (ACO). They are related, regarding their functional form, to parts of already published scoring functions and force fields. The parametrization procedure described here was able to identify several parameter settings showing an excellent performance for the task of pose prediction on two test sets comprising 298 complexes in total. Up to 87% of the complexes of the Astex diverse set and 77% of the CCDC/Astex clean listnc (noncovalently bound complexes of the clean list) could be reproduced with root-mean-square deviations of less than 2 A with respect to the experimentally determined structures. A comparison with the state-of-the-art docking tool GOLD clearly shows that this is, especially for the druglike Astex diverse set, an improvement in pose prediction performance. Additionally, optimized parameter settings for the search algorithm were identified, which can be used to balance pose prediction reliability and search speed.

Spatio-temporal modelling of wind speed variations and extremes in the Caribbean and the Gulf of Mexico

NASA Astrophysics Data System (ADS)

Rychlik, Igor; Mao, Wengang

2018-02-01

The wind speed variability in the North Atlantic has been successfully modelled using a spatio-temporal transformed Gaussian field. However, this type of model does not correctly describe the extreme wind speeds attributed to tropical storms and hurricanes. In this study, the transformed Gaussian model is further developed to include the occurrence of severe storms. In this new model, random components are added to the transformed Gaussian field to model rare events with extreme wind speeds. The resulting random field is locally stationary and homogeneous. The localized dependence structure is described by time- and space-dependent parameters. The parameters have a natural physical interpretation. To exemplify its application, the model is fitted to the ECMWF ERA-Interim reanalysis data set. The model is applied to compute long-term wind speed distributions and return values, e.g., 100- or 1000-year extreme wind speeds, and to simulate random wind speed time series at a fixed location or spatio-temporal wind fields around that location.

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

NASA Astrophysics Data System (ADS)

Autieri, E.; Sega, M.; Pederiva, F.; Guella, G.

2010-09-01

We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the GROMOS 45a4 force field. The free energy landscape of Cremer-Pople puckering coordinates has been calculated for the whole series of α and β aldohexoses, showing that the current force field parameters fail in reproducing proper puckering free energy differences between chair conformers. We suggest a modification to the GROMOS 45a4 parameter set which improves considerably the agreement of simulation results with theoretical and experimental estimates of puckering free energies. We also report on the experimental measurement of altrose conformer populations by means of NMR spectroscopy, which show good agreement with the predictions of current theoretical models.

Electron transfer from a carbon nanotube into vacuum under high electric fields

NASA Astrophysics Data System (ADS)

Filip, L. D.; Smith, R. C.; Carey, J. D.; Silva, S. R. P.

2009-05-01

The transfer of an electron from a carbon nanotube (CNT) tip into vacuum under a high electric field is considered beyond the usual one-dimensional semi-classical approach. A model of the potential energy outside the CNT cap is proposed in order to show the importance of the intrinsic CNT parameters such as radius, length and vacuum barrier height. This model also takes into account set-up parameters such as the shape of the anode and the anode-to-cathode distance, which are generically portable to any modelling study of electron emission from a tip emitter. Results obtained within our model compare well to experimental data. Moreover, in contrast to the usual one-dimensional Wentzel-Kramers-Brillouin description, our model retains the ability to explain non-standard features of the process of electron field emission from CNTs that arise as a result of the quantum behaviour of electrons on the surface of the CNT.

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

PubMed Central

Dodda, Leela S.

2017-01-01

Abstract The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force fields, small molecule parameterization remains an open problem due to the magnitude of the chemical space; the most critical issue is the estimation of a balanced set of atomic charges with the ability to reproduce experimental properties. The LigParGen web server provides an intuitive interface for generating OPLS-AA/1.14*CM1A(-LBCC) force field parameters for organic ligands, in the formats of commonly used molecular dynamics and Monte Carlo simulation packages. This server has high value for researchers interested in studying any phenomena based on intermolecular interactions with ligands via molecular mechanics simulations. It is free and open to all at jorgensenresearch.com/ligpargen, and has no login requirements. PMID:28444340

Multivariate analysis of ATR-FTIR spectra for assessment of oil shale organic geochemical properties

USGS Publications Warehouse

Washburn, Kathryn E.; Birdwell, Justin E.

2013-01-01

In this study, attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FTIR) was coupled with partial least squares regression (PLSR) analysis to relate spectral data to parameters from total organic carbon (TOC) analysis and programmed pyrolysis to assess the feasibility of developing predictive models to estimate important organic geochemical parameters. The advantage of ATR-FTIR over traditional analytical methods is that source rocks can be analyzed in the laboratory or field in seconds, facilitating more rapid and thorough screening than would be possible using other tools. ATR-FTIR spectra, TOC concentrations and Rock–Eval parameters were measured for a set of oil shales from deposits around the world and several pyrolyzed oil shale samples. PLSR models were developed to predict the measured geochemical parameters from infrared spectra. Application of the resulting models to a set of test spectra excluded from the training set generated accurate predictions of TOC and most Rock–Eval parameters. The critical region of the infrared spectrum for assessing S1, S2, Hydrogen Index and TOC consisted of aliphatic organic moieties (2800–3000 cm−1) and the models generated a better correlation with measured values of TOC and S2 than did integrated aliphatic peak areas. The results suggest that combining ATR-FTIR with PLSR is a reliable approach for estimating useful geochemical parameters of oil shales that is faster and requires less sample preparation than current screening methods.

Parallelization and visual analysis of multidimensional fields: Application to ozone production, destruction, and transport in three dimensions

NASA Technical Reports Server (NTRS)

Schwan, Karsten

1994-01-01

Atmospheric modeling is a grand challenge problem for several reasons, including its inordinate computational requirements and its generation of large amounts of data concurrent with its use of very large data sets derived from measurement instruments like satellites. In addition, atmospheric models are typically run several times, on new data sets or to reprocess existing data sets, to investigate or reinvestigate specific chemical or physical processes occurring in the earth's atmosphere, to understand model fidelity with respect to observational data, or simply to experiment with specific model parameters or components.

Kinematics of our Galaxy from the PMA and TGAS catalogues

NASA Astrophysics Data System (ADS)

Velichko, Anna B.; Akhmetov, Volodymyr S.; Fedorov, Peter N.

2018-04-01

We derive and compare kinematic parameters of the Galaxy using the PMA and Gaia TGAS data. Two methods are used in calculations: evaluation of the Ogorodnikov-Milne model (OMM) parameters by the least square method (LSM) and a decomposition on a set of vector spherical harmonics (VSH). We trace dependencies on the distance of the derived parameters including the Oort constants A and B and the rotational velocity of the Galaxy V rot at the Solar distance for the common sample of stars of mixed spectral composition of the PMA and TGAS catalogues. The distances were obtained from the TGAS parallaxes or from reduced proper motions for fainter stars. The A, B and V rot parameters derived from proper motions of both catalogues used show identical behaviour but the values are systematically shifted by about 0.5 mas/yr. The Oort B parameter derived from the PMA sample of red giants shows gradual decrease with increasing the distance while the Oort A has a minimum at about 2 kpc and then gradually increases. As for models chosen for calculations, first, we confirm conclusions of other authors about the existence of extra-model harmonics in the stellar velocity field. Secondly, not all parameters of the OMM are statistically significant, and the set of parameters depends on the stellar sample used.

Observatory geoelectric fields induced in a two-layer lithosphere during magnetic storms

USGS Publications Warehouse

Love, Jeffrey J.; Swidinsky, Andrei

2015-01-01

We report on the development and validation of an algorithm for estimating geoelectric fields induced in the lithosphere beneath an observatory during a magnetic storm. To accommodate induction in three-dimensional lithospheric electrical conductivity, we analyze a simple nine-parameter model: two horizontal layers, each with uniform electrical conductivity properties given by independent distortion tensors. With Laplace transformation of the induction equations into the complex frequency domain, we obtain a transfer function describing induction of observatory geoelectric fields having frequency-dependent polarization. Upon inverse transformation back to the time domain, the convolution of the corresponding impulse-response function with a geomagnetic time series yields an estimated geoelectric time series. We obtain an optimized set of conductivity parameters using 1-s resolution geomagnetic and geoelectric field data collected at the Kakioka, Japan, observatory for five different intense magnetic storms, including the October 2003 Halloween storm; our estimated geoelectric field accounts for 93% of that measured during the Halloween storm. This work demonstrates the need for detailed modeling of the Earth’s lithospheric conductivity structure and the utility of co-located geomagnetic and geoelectric monitoring.

BOREAS ECMWF 6-Hour Analysis and Forecast Data

NASA Technical Reports Server (NTRS)

Viterbo, Pedro; Hall, Forrest G. (Editor); Newcommer, Jeffrey A. (Editor); Betts, Alan; Strub, Richard

2000-01-01

In cooperation with BOREAS atmospheric research efforts, the ECMWF agreed to provide BOREAS with a customized subset of its 6-hourly forecast data. This data set contains parameters from three ECMWF data products in GRIB format: Surface and Diagnostic Fields, Supplemental Fields, and Extension Data. Sample software and information are provided to assist in reading the data files. Temporally, the atmospheric parameters are available for the four main synoptic hours of 00, 06, 12, and 18 UTC from 1994 to 1996. Spatially, the data are stored in a 0.5- by 0.5-degree latitude/longitude grid. To cover the entire BOREAS study area, the grid extends from 48 to 62 degrees latitude and -92 to -114 degrees longitude. The data are stored in binary data representation known as FM 92 GRIB. Due to the complexity of the content and format of this data set, users are advised to read Sections 6, 7, 8, and 14 before using data. Based on agreements between BOREAS and ECMWF, users may legally obtain and use these data only by having a set of the BOREAS CD-ROMs that contain the data. Possession or use of these data under any other circumstance is prohibited. See Sections 11.3 and 20.4 for details.

Two methods for parameter estimation using multiple-trait models and beef cattle field data.

PubMed

Bertrand, J K; Kriese, L A

1990-08-01

Two methods are presented for estimating variances and covariances from beef cattle field data using multiple-trait sire models. Both methods require that the first trait have no missing records and that the contemporary groups for the second trait be subsets of the contemporary groups for the first trait; however, the second trait may have missing records. One method uses pseudo expectations involving quadratics composed of the solutions and the right-hand sides of the mixed model equations. The other method is an extension of Henderson's Simple Method to the multiple trait case. Neither of these methods requires any inversions of large matrices in the computation of the parameters; therefore, both methods can handle very large sets of data. Four simulated data sets were generated to evaluate the methods. In general, both methods estimated genetic correlations and heritabilities that were close to the Restricted Maximum Likelihood estimates and the true data set values, even when selection within contemporary groups was practiced. The estimates of residual correlations by both methods, however, were biased by selection. These two methods can be useful in estimating variances and covariances from multiple-trait models in large populations that have undergone a minimal amount of selection within contemporary groups.

Use of optimization to predict the effect of selected parameters on commuter aircraft performance

NASA Technical Reports Server (NTRS)

Wells, V. L.; Shevell, R. S.

1982-01-01

An optimizing computer program determined the turboprop aircraft with lowest direct operating cost for various sets of cruise speed and field length constraints. External variables included wing area, wing aspect ratio and engine sea level static horsepower; tail sizes, climb speed and cruise altitude were varied within the function evaluation program. Direct operating cost was minimized for a 150 n.mi typical mission. Generally, DOC increased with increasing speed and decreasing field length but not by a large amount. Ride roughness, however, increased considerably as speed became higher and field length became shorter.

Regional climate simulations with COSMO-CLM over MENA-CORDEX domain

NASA Astrophysics Data System (ADS)

Galluccio, Salvatore; Bucchignani, Edoardo; Mercogliano, Paola; Montesarchio, Myriam

2014-05-01

In the frame of WCRP Coordinated Regional Downscaling Experiment (CORDEX), a set of common Regional Climate Downscaling (RCD) domains has been defined, as a prerequisite for the development of model evaluation and climate projection frameworks. CORDEX domains encompass the majority of land areas of the world. In this work, climate simulations have been performed over MENA-CORDEX domain, which includes North-Africa, southern Europe and the whole Arabian peninsula. The non-hydrostatic regional climate model COSMO-CLM has been used. At CMCC, regional climate modelling is a part of an integrated simulation system and it has been used in different European and African projects to provide qualitative and quantitative evaluation of the hydrogeological and public health risks. A series of simulations has been conducted over the MENA-CORDEX area at spatial resolution of 0.44°. A sensitivity analysis was conducted to adjust the model configuration to better reproduce the observed climate data. The numerical simulations were driven by ERA-Interim reanalysis (horizontal resolution of 0.703°) for the period 1979-1984; the first year, was considered as a spin up period. The validation was performed by using several data sets: CRU data set was used to validate temperature, precipitation and cloud cover; MERRA data set was used to validate temperature and precipitation and GPCP for precipitation. The model sensitivity to the external parameters was tested considering two different configurations for the surface albedo. In the first one, albedo is only function of soil-type whereas in the second configuration it is prescribed by two external fields for dry and saturated soil based on MODIS data. Moreover, we tested two aerosol distributions as well, namely the default Tanre aerosol distribution and aerosol maps according to Tegen (NASA/GISS). We found, as expected, a significant sensitivity, in particular on the African region. We also varied tuning and physical parameters, such as the scaling factor for the thickness of the laminar boundary layer for heat, which defines the layer with non-turbulent characteristics, mean entrainment rate for shallow convection, cloud ice threshold for autoconversion, radiation and clouds. We choose such parameters following several literature works, which showed that these parameters mostly affect the fields simulated by the model. However, it is known that the sensitivity of a RCM with respect to parameter variations depends, in general, on the model domain, the temporal and spatial scales and the model variables considered. We made a first set of simulations varying one parameter at a time, using Taylor's diagrams, as well as seasonal cycles and bias maps to take tracking changes in the model performance. Successively, we run a second set of simulations in which we varied two or three parameters at a time to get an optimal configuration. The selected configuration is being used to carry out simulations on a 30-years past period, starting from 1979, for three horizontal resolutions, namely 0.44°, 0.22° and 0.11°.

Dipolarization Fronts from Reconnection Onset

NASA Astrophysics Data System (ADS)

Sitnov, M. I.; Swisdak, M. M.; Merkin, V. G.; Buzulukova, N.; Moore, T. E.

2012-12-01

Dipolarization fronts observed in the magnetotail are often viewed as signatures of bursty magnetic reconnection. However, until recently spontaneous reconnection was considered to be fully prohibited in the magnetotail geometry because of the linear stability of the ion tearing mode. Recent theoretical studies showed that spontaneous reconnection could be possible in the magnetotail geometries with the accumulation of magnetic flux at the tailward end of the thin current sheet, a distinctive feature of the magnetotail prior to substorm onset. That result was confirmed by open-boundary full-particle simulations of 2D current sheet equilibria, where two magnetotails were separated by an equilibrium X-line and weak external electric field was imposed to nudge the system toward the instability threshold. To investigate the roles of the equilibrium X-line, driving electric field and other parameters in the reconnection onset process we performed a set of 2D PIC runs with different initial settings. The investigated parameter space includes the critical current sheet thickness, flux tube volume per unit magnetic flux and the north-south component of the magnetic field. Such an investigation is critically important for the implementation of kinetic reconnection onset criteria into global MHD codes. The results are compared with Geotail visualization of the magnetotail during substorms, as well as Cluster and THEMIS observations of dipolarization fronts.

On the Generation of Intermediate Number Squeezed State of the Quantized Radiation Field

NASA Astrophysics Data System (ADS)

Baseia, B.; de Lima, A. F.; Bagnato, V. S.

Recently, a new state of the quantized radiation field — the intermediate number squeezed state (INSS) — has been introduced in the literature: it interpolates between the number state |n> and the squeezed state |z, α>=Ŝ(z)|α>, and exhibits interesting nonclassical properties as antibunching, sub-Poissonian statistics and squeezing. Here we introduce a slight modification in the previous definition allowing us a proposal to generate the INSS. Nonclassical properties using a new set of parameters are also studied.

HUBBLE FRONTIER FIELDS FIRST COMPLETE CLUSTER DATA: FAINT GALAXIES AT z ∼ 5-10 FOR UV LUMINOSITY FUNCTIONS AND COSMIC REIONIZATION

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

Ishigaki, Masafumi; Ouchi, Masami; Ono, Yoshiaki

2015-01-20

We present comprehensive analyses of faint dropout galaxies up to z ∼ 10 with the first full-depth data set of the A2744 lensing cluster and parallel fields observed by the Hubble Frontier Fields (HFF) program. We identify 54 dropouts at z ∼ 5-10 in the HFF fields and enlarge the size of the z ∼ 9 galaxy sample obtained to date. Although the number of highly magnified (μ ∼ 10) galaxies is small because of the tiny survey volume of strong lensing, our study reaches the galaxies' intrinsic luminosities comparable to the deepest-field HUDF studies. We derive UV luminosity functionsmore » with these faint dropouts, carefully evaluating by intensive simulations the combination of observational incompleteness and lensing effects in the image plane, including magnification, distortion, and multiplication of images, with the evaluation of mass model dependencies. Our results confirm that the faint-end slope, α, is as steep as –2 at z ∼ 6-8 and strengthen the evidence for the rapid decrease of UV luminosity densities, ρ{sub UV}, at z > 8 from the large z ∼ 9 sample. We examine whether the rapid ρ{sub UV} decrease trend can be reconciled with the large Thomson scattering optical depth, τ{sub e}, measured by cosmic microwave background experiments, allowing a large space of free parameters, such as an average ionizing photon escape fraction and a stellar-population-dependent conversion factor. No parameter set can reproduce both the rapid ρ{sub UV} decrease and the large τ {sub e}. It is possible that the ρ{sub UV} decrease moderates at z ≳ 11, that the free parameters significantly evolve toward high z, or that there exist additional sources of reionization such as X-ray binaries and faint active galactic nuclei.« less

Effects of a wavy neutral sheet on cosmic ray anisotropies

NASA Technical Reports Server (NTRS)

Kota, J.; Jokipii, J. R.

1985-01-01

The first results of a three-dimensional numerical code calculating cosmic ray anisotropies is presented. The code includes diffusion, convection, adiabatic cooling, and drift in an interplanetary magnetic field model containing a wavy neutral sheet. The 3-D model can reproduce all the principal observations for a reasonable set of parameters.

Effective field theory of cosmic acceleration: Constraining dark energy with CMB data

NASA Astrophysics Data System (ADS)

Raveri, Marco; Hu, Bin; Frusciante, Noemi; Silvestri, Alessandra

2014-08-01

We introduce EFTCAMB/EFTCosmoMC as publicly available patches to the commonly used camb/CosmoMC codes. We briefly describe the structure of the codes, their applicability and main features. To illustrate the use of these patches, we obtain constraints on parametrized pure effective field theory and designer f(R) models, both on ΛCDM and wCDM background expansion histories, using data from Planck temperature and lensing potential spectra, WMAP low-ℓ polarization spectra (WP), and baryon acoustic oscillations (BAO). Upon inspecting the theoretical stability of the models on the given background, we find nontrivial parameter spaces that we translate into viability priors. We use different combinations of data sets to show their individual effects on cosmological and model parameters. Our data analysis results show that, depending on the adopted data sets, in the wCDM background case these viability priors could dominate the marginalized posterior distributions. Interestingly, with Planck +WP+BAO+lensing data, in f(R) gravity models, we get very strong constraints on the constant dark energy equation of state, w0∈(-1,-0.9997) (95% C.L.).

Quantitative prediction of radio frequency induced local heating derived from measured magnetic field maps in magnetic resonance imaging: A phantom validation at 7 T

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

Zhang, Xiaotong; Liu, Jiaen; Van de Moortele, Pierre-Francois

2014-12-15

Electrical Properties Tomography (EPT) technique utilizes measurable radio frequency (RF) coil induced magnetic fields (B1 fields) in a Magnetic Resonance Imaging (MRI) system to quantitatively reconstruct the local electrical properties (EP) of biological tissues. Information derived from the same data set, e.g., complex numbers of B1 distribution towards electric field calculation, can be used to estimate, on a subject-specific basis, local Specific Absorption Rate (SAR). SAR plays a significant role in RF pulse design for high-field MRI applications, where maximum local tissue heating remains one of the most constraining limits. The purpose of the present work is to investigate themore » feasibility of such B1-based local SAR estimation, expanding on previously proposed EPT approaches. To this end, B1 calibration was obtained in a gelatin phantom at 7 T with a multi-channel transmit coil, under a particular multi-channel B1-shim setting (B1-shim I). Using this unique set of B1 calibration, local SAR distribution was subsequently predicted for B1-shim I, as well as for another B1-shim setting (B1-shim II), considering a specific set of parameter for a heating MRI protocol consisting of RF pulses plaid at 1% duty cycle. Local SAR results, which could not be directly measured with MRI, were subsequently converted into temperature change which in turn were validated against temperature changes measured by MRI Thermometry based on the proton chemical shift.« less

Survey of Magnetosheath Plasma Properties at Saturn and Inference of Upstream Flow Conditions

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

Thomsen, M. F.; Coates, A. J.; Jackman, C. M.

A new Cassini magnetosheath data set is introduced that is based on a comprehensive survey of intervals in which the observed magnetosheath flow was encompassed within the plasma analyzer field of view and for which the computed numerical moments are therefore expected to be accurate. The data extend from 2004 day 299 to 2012 day 151 and comprise 19,155 416-s measurements. In addition to the plasma ion moments (density, temperature, and flow velocity), merged values of the plasma electron density and temperature, the energetic particle pressure, and the magnetic field vector are included in the data set. Statistical properties ofmore » various magnetosheath parameters, including dependence on local time, are presented. The magnetosheath field and flow are found to be only weakly aligned, primarily because of a relatively large z-component of the magnetic field, attributable to the field being pulled out of the equatorial orientation by flows at higher latitudes. A new procedure for using magnetosheath properties to estimate the upstream solar wind speed is proposed and used to determine that the amount of electron heating at Saturn's high Mach-number bow shock is ~4% of the dissipated flow energy. The data set is available as an electronic supplement to this paper.« less

Survey of Magnetosheath Plasma Properties at Saturn and Inference of Upstream Flow Conditions

DOE PAGES

Thomsen, M. F.; Coates, A. J.; Jackman, C. M.; ...

2018-03-01

A new Cassini magnetosheath data set is introduced that is based on a comprehensive survey of intervals in which the observed magnetosheath flow was encompassed within the plasma analyzer field of view and for which the computed numerical moments are therefore expected to be accurate. The data extend from 2004 day 299 to 2012 day 151 and comprise 19,155 416-s measurements. In addition to the plasma ion moments (density, temperature, and flow velocity), merged values of the plasma electron density and temperature, the energetic particle pressure, and the magnetic field vector are included in the data set. Statistical properties ofmore » various magnetosheath parameters, including dependence on local time, are presented. The magnetosheath field and flow are found to be only weakly aligned, primarily because of a relatively large z-component of the magnetic field, attributable to the field being pulled out of the equatorial orientation by flows at higher latitudes. A new procedure for using magnetosheath properties to estimate the upstream solar wind speed is proposed and used to determine that the amount of electron heating at Saturn's high Mach-number bow shock is ~4% of the dissipated flow energy. The data set is available as an electronic supplement to this paper.« less

Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanics.

PubMed

Darkhovskii, M B; Pletnev, I V; Tchougréeff, A L

2003-11-15

A computational method targeted to Werner-type complexes is developed on the basis of quantum mechanical effective Hamiltonian crystal field (EHCF) methodology (previously proposed for describing electronic structure of transition metal complexes) combined with the Gillespie-Kepert version of molecular mechanics (MM). It is a special version of the hybrid quantum/MM approach. The MM part is responsible for representing the whole molecule, including ligand atoms and metal ion coordination sphere, but leaving out the effects of the d-shell. The quantum mechanical EHCF part is limited to the metal ion d-shell. The method reproduces with reasonable accuracy geometry and spin states of the Fe(II) complexes with monodentate and polydentate aromatic ligands with nitrogen donor atoms. In this setting a single set of MM parameters set is shown to be sufficient for handling all spin states of the complexes under consideration. Copyright 2003 Wiley Periodicals, Inc.

Empirical Assessment of the Mean Block Volume of Rock Masses Intersected by Four Joint Sets

NASA Astrophysics Data System (ADS)

Morelli, Gian Luca

2016-05-01

The estimation of a representative value for the rock block volume ( V b) is of huge interest in rock engineering in regards to rock mass characterization purposes. However, while mathematical relationships to precisely estimate this parameter from the spacing of joints can be found in literature for rock masses intersected by three dominant joint sets, corresponding relationships do not actually exist when more than three sets occur. In these cases, a consistent assessment of V b can only be achieved by directly measuring the dimensions of several representative natural rock blocks in the field or by means of more sophisticated 3D numerical modeling approaches. However, Palmström's empirical relationship based on the volumetric joint count J v and on a block shape factor β is commonly used in the practice, although strictly valid only for rock masses intersected by three joint sets. Starting from these considerations, the present paper is primarily intended to investigate the reliability of a set of empirical relationships linking the block volume with the indexes most commonly used to characterize the degree of jointing in a rock mass (i.e. the J v and the mean value of the joint set spacings) specifically applicable to rock masses intersected by four sets of persistent discontinuities. Based on the analysis of artificial 3D block assemblies generated using the software AutoCAD, the most accurate best-fit regression has been found between the mean block volume (V_{{{{b}}_{{m}} }}) of tested rock mass samples and the geometric mean value of the spacings of the joint sets delimiting blocks; thus, indicating this mean value as a promising parameter for the preliminary characterization of the block size. Tests on field outcrops have demonstrated that the proposed empirical methodology has the potential of predicting the mean block volume of multiple-set jointed rock masses with an acceptable accuracy for common uses in most practical rock engineering applications.

Elastic-plastic Crack Growth Along Ductile/Ductile Interfaces

NASA Astrophysics Data System (ADS)

Drugan, W. J.

An analytical study is performed of the stress and deformation fields near the tip of a crack that grows quasi-statically along an interface between two generally dissimilar ductile materials. The materials are modeled as homogeneous, isotropic, incompressible, elastic-ideally plastic Prandtl-Reuss-Mises, and the analysis is carried out within a small-displacement-gradient formulation. The case of anti-plane shear deformations is considered first. We derive near-tip solutions for the full range of the ratio of the two materials' yield stresses, and show that a near-tip family of solutions exists for each set of material properties; the implication is that far-field loading and geometrical conditions determine which specific near-tip solution governs in a particular problem. As a by-product of this analysis, we derive a new solution family for anti-plane shear crack growth in homogeneous material, one limiting member of which is the familiar Chitaley and McClintock (1971) solution. We also analyze the case of plane strain crack growth under applied tensile loading. Here, we account for curvature of inter-sector boundaries, in an attempt to obtain a complete set of solutions. When the material properties are identical, the solution family of Drugan and Chen (1989) for homogeneous material crack growth, which has an undetermined parameter in the near-tip field, is recovered. As the ratio of the two materials' yield strengths, ĸ, deviates from unity, the near-tip solution structure is found to change, but the near-tip fields are shown to continue to possess a free parameter for a substantial range of ĸ. Below this range, a second solution structure develops for which the near-tip free parameter has a restricted range of freedom. Finally, a third near-tip solution structure develops for sufficiently low ĸ, for which there are no free parameters. The implications of these results appear to be that as the plastic yield strength mismatch of the two materials becomes larger, far-field loading and geometry have increasingly weaker effects on the leading-order near-tip fields, until finally a mismatch level is reached beyond which far-field conditions no longer affect the leading-order fields. However, conclusions are complicated by the fact that the analysis also implies the radius of validity of the leading-order fields to decrease continuously with increasing yield strength mismatch (beyond a certain level), so that below some ¯k value, it will become necessary to retain more than one term to describe the physical near-tip fields. Although not specifically explored here, our analysis also allows comparison of the effects of changing elastic and plastic properties of the two materials on crack growth propensity, so that perhaps this analysis could assist in the optimization of interfacial fracture properties.

An implementation of differential evolution algorithm for inversion of geoelectrical data

NASA Astrophysics Data System (ADS)

Balkaya, Çağlayan

2013-11-01

Differential evolution (DE), a population-based evolutionary algorithm (EA) has been implemented to invert self-potential (SP) and vertical electrical sounding (VES) data sets. The algorithm uses three operators including mutation, crossover and selection similar to genetic algorithm (GA). Mutation is the most important operator for the success of DE. Three commonly used mutation strategies including DE/best/1 (strategy 1), DE/rand/1 (strategy 2) and DE/rand-to-best/1 (strategy 3) were applied together with a binomial type crossover. Evolution cycle of DE was realized without boundary constraints. For the test studies performed with SP data, in addition to both noise-free and noisy synthetic data sets two field data sets observed over the sulfide ore body in the Malachite mine (Colorado) and over the ore bodies in the Neem-Ka Thana cooper belt (India) were considered. VES test studies were carried out using synthetically produced resistivity data representing a three-layered earth model and a field data set example from Gökçeada (Turkey), which displays a seawater infiltration problem. Mutation strategies mentioned above were also extensively tested on both synthetic and field data sets in consideration. Of these, strategy 1 was found to be the most effective strategy for the parameter estimation by providing less computational cost together with a good accuracy. The solutions obtained by DE for the synthetic cases of SP were quite consistent with particle swarm optimization (PSO) which is a more widely used population-based optimization algorithm than DE in geophysics. Estimated parameters of SP and VES data were also compared with those obtained from Metropolis-Hastings (M-H) sampling algorithm based on simulated annealing (SA) without cooling to clarify uncertainties in the solutions. Comparison to the M-H algorithm shows that DE performs a fast approximate posterior sampling for the case of low-dimensional inverse geophysical problems.

Uncertainty quantification of overpressure buildup through inverse modeling of compaction processes in sedimentary basins

NASA Astrophysics Data System (ADS)

Colombo, Ivo; Porta, Giovanni M.; Ruffo, Paolo; Guadagnini, Alberto

2017-03-01

This study illustrates a procedure conducive to a preliminary risk analysis of overpressure development in sedimentary basins characterized by alternating depositional events of sandstone and shale layers. The approach rests on two key elements: (1) forward modeling of fluid flow and compaction, and (2) application of a model-complexity reduction technique based on a generalized polynomial chaos expansion (gPCE). The forward model considers a one-dimensional vertical compaction processes. The gPCE model is then used in an inverse modeling context to obtain efficient model parameter estimation and uncertainty quantification. The methodology is applied to two field settings considered in previous literature works, i.e. the Venture Field (Scotian Shelf, Canada) and the Navarin Basin (Bering Sea, Alaska, USA), relying on available porosity and pressure information for model calibration. It is found that the best result is obtained when porosity and pressure data are considered jointly in the model calibration procedure. Uncertainty propagation from unknown input parameters to model outputs, such as pore pressure vertical distribution, is investigated and quantified. This modeling strategy enables one to quantify the relative importance of key phenomena governing the feedback between sediment compaction and fluid flow processes and driving the buildup of fluid overpressure in stratified sedimentary basins characterized by the presence of low-permeability layers. The results here illustrated (1) allow for diagnosis of the critical role played by the parameters of quantitative formulations linking porosity and permeability in compacted shales and (2) provide an explicit and detailed quantification of the effects of their uncertainty in field settings.

Successful adaptation of three-dimensional inversion methodologies for archaeological-scale, total-field magnetic data sets

NASA Astrophysics Data System (ADS)

Cheyney, S.; Fishwick, S.; Hill, I. A.; Linford, N. T.

2015-08-01

Despite the development of advanced processing and interpretation tools for magnetic data sets in the fields of mineral and hydrocarbon industries, these methods have not achieved similar levels of adoption for archaeological or very near surface surveys. Using a synthetic data set we demonstrate that certain methodologies and assumptions used to successfully invert more regional-scale data can lead to large discrepancies between the true and recovered depths when applied to archaeological-type anomalies. We propose variations to the current approach, analysing the choice of the depth-weighting function, mesh design and parameter constraints, to develop an appropriate technique for the 3-D inversion of archaeological-scale data sets. The results show a successful recovery of a synthetic scenario, as well as a case study of a Romano-Celtic temple in the UK. For the case study, the final susceptibility model is compared with two coincident ground penetrating radar surveys, showing a high correlation with the comparative depth slices. The new approach takes interpretation of archaeological data sets beyond a simple 2-D visual interpretation based on pattern recognition.

Sensitivity of fields generated within magnetically shielded volumes to changes in magnetic permeability

NASA Astrophysics Data System (ADS)

Andalib, T.; Martin, J. W.; Bidinosti, C. P.; Mammei, R. R.; Jamieson, B.; Lang, M.; Kikawa, T.

2017-09-01

Future experiments seeking to measure the neutron electric dipole moment (nEDM) require stable and homogeneous magnetic fields. Normally these experiments use a coil internal to a passively magnetically shielded volume to generate the magnetic field. The stability of the magnetic field generated by the coil within the magnetically shielded volume may be influenced by a number of factors. The factor studied here is the dependence of the internally generated field on the magnetic permeability μ of the shield material. We provide measurements of the temperature-dependence of the permeability of the material used in a set of prototype magnetic shields, using experimental parameters nearer to those of nEDM experiments than previously reported in the literature. Our measurements imply a range of 1/μ dμ/dT from 0-2.7%/K. Assuming typical nEDM experiment coil and shield parameters gives μ/B0 dB0/dμ = 0.01, resulting in a temperature dependence of the magnetic field in a typical nEDM experiment of dB0/dT = 0 - 270 pT/K for B0 = 1 μT. The results are useful for estimating the necessary level of temperature control in nEDM experiments.

Nonminimal coupling for the gravitational and electromagnetic fields: Black hole solutions and solitons

NASA Astrophysics Data System (ADS)

Balakin, Alexander B.; Bochkarev, Vladimir V.; Lemos, José P. S.

2008-04-01

Using a Lagrangian formalism, a three-parameter nonminimal Einstein-Maxwell theory is established. The three parameters q1, q2, and q3 characterize the cross-terms in the Lagrangian, between the Maxwell field and terms linear in the Ricci scalar, Ricci tensor, and Riemann tensor, respectively. Static spherically symmetric equations are set up, and the three parameters are interrelated and chosen so that effectively the system reduces to a one parameter only, q. Specific black hole and other type of one-parameter solutions are studied. First, as a preparation, the Reissner-Nordström solution, with q1=q2=q3=0, is displayed. Then, we search for solutions in which the electric field is regular everywhere as well as asymptotically Coulombian, and the metric potentials are regular at the center as well as asymptotically flat. In this context, the one-parameter model with q1≡-q, q2=2q, q3=-q, called the Gauss-Bonnet model, is analyzed in detail. The study is done through the solution of the Abel equation (the key equation), and the dynamical system associated with the model. There is extra focus on an exact solution of the model and its critical properties. Finally, an exactly integrable one-parameter model, with q1≡-q, q2=q, q3=0, is considered also in detail. A special submodel, in which the Fibonacci number appears naturally, of this one-parameter model is shown, and the corresponding exact solution is presented. Interestingly enough, it is a soliton of the theory, the Fibonacci soliton, without horizons and with a mild conical singularity at the center.

An objective analysis of the dynamic nature of field capacity

NASA Astrophysics Data System (ADS)

Twarakavi, Navin K. C.; Sakai, Masaru; Å Imå¯Nek, Jirka

2009-10-01

Field capacity is one of the most commonly used, and yet poorly defined, soil hydraulic properties. Traditionally, field capacity has been defined as the amount of soil moisture after excess water has drained away and the rate of downward movement has materially decreased. Unfortunately, this qualitative definition does not lend itself to an unambiguous quantitative approach for estimation. Because of the vagueness in defining what constitutes "drainage of excess water" from a soil, the estimation of field capacity has often been based upon empirical guidelines. These empirical guidelines are either time, pressure, or flux based. In this paper, we developed a numerical approach to estimate field capacity using a flux-based definition. The resulting approach was implemented on the soil parameter data set used by Schaap et al. (2001), and the estimated field capacity was compared to traditional definitions of field capacity. The developed modeling approach was implemented using the HYDRUS-1D software with the capability of simultaneously estimating field capacity for multiple soils with soil hydraulic parameter data. The Richards equation was used in conjunction with the van Genuchten-Mualem model to simulate variably saturated flow in a soil. Using the modeling approach to estimate field capacity also resulted in additional information such as (1) the pressure head, at which field capacity is attained, and (2) the drainage time needed to reach field capacity from saturated conditions under nonevaporative conditions. We analyzed the applicability of the modeling-based approach to estimate field capacity on real-world soils data. We also used the developed method to create contour diagrams showing the variation of field capacity with texture. It was found that using benchmark pressure heads to estimate field capacity from the retention curve leads to inaccurate results. Finally, a simple analytical equation was developed to predict field capacity from soil hydraulic parameter information. The analytical equation was found to be effective in its ability to predict field capacities.

The application of the pilot points in groundwater numerical inversion model

NASA Astrophysics Data System (ADS)

Hu, Bin; Teng, Yanguo; Cheng, Lirong

2015-04-01

Numerical inversion simulation of groundwater has been widely applied in groundwater. Compared to traditional forward modeling, inversion model has more space to study. Zones and inversing modeling cell by cell are conventional methods. Pilot points is a method between them. The traditional inverse modeling method often uses software dividing the model into several zones with a few parameters needed to be inversed. However, distribution is usually too simple for modeler and result of simulation deviation. Inverse cell by cell will get the most actual parameter distribution in theory, but it need computational complexity greatly and quantity of survey data for geological statistical simulation areas. Compared to those methods, pilot points distribute a set of points throughout the different model domains for parameter estimation. Property values are assigned to model cells by Kriging to ensure geological units within the parameters of heterogeneity. It will reduce requirements of simulation area geological statistics and offset the gap between above methods. Pilot points can not only save calculation time, increase fitting degree, but also reduce instability of numerical model caused by numbers of parameters and other advantages. In this paper, we use pilot point in a field which structure formation heterogeneity and hydraulics parameter was unknown. We compare inversion modeling results of zones and pilot point methods. With the method of comparative analysis, we explore the characteristic of pilot point in groundwater inversion model. First, modeler generates an initial spatially correlated field given a geostatistical model by the description of the case site with the software named Groundwater Vistas 6. Defining Kriging to obtain the value of the field functions over the model domain on the basis of their values at measurement and pilot point locations (hydraulic conductivity), then we assign pilot points to the interpolated field which have been divided into 4 zones. And add range of disturbance values to inversion targets to calculate the value of hydraulic conductivity. Third, after inversion calculation (PEST), the interpolated field will minimize an objective function measuring the misfit between calculated and measured data. It's an optimization problem to find the optimum value of parameters. After the inversion modeling, the following major conclusion can be found out: (1) In a field structure formation is heterogeneity, the results of pilot point method is more real: better fitting result of parameters, more stable calculation of numerical simulation (stable residual distribution). Compared to zones, it is better of reflecting the heterogeneity of study field. (2) Pilot point method ensures that each parameter is sensitive and not entirely dependent on other parameters. Thus it guarantees the relative independence and authenticity of parameters evaluation results. However, it costs more time to calculate than zones. Key words: groundwater; pilot point; inverse model; heterogeneity; hydraulic conductivity

Key parameters controlling the performance of catalytic motors.

PubMed

Esplandiu, Maria J; Afshar Farniya, Ali; Reguera, David

2016-03-28

The development of autonomous micro/nanomotors driven by self-generated chemical gradients is a topic of high interest given their potential impact in medicine and environmental remediation. Although impressive functionalities of these devices have been demonstrated, a detailed understanding of the propulsion mechanism is still lacking. In this work, we perform a comprehensive numerical analysis of the key parameters governing the actuation of bimetallic catalytic micropumps. We show that the fluid motion is driven by self-generated electro-osmosis where the electric field originates by a proton current rather than by a lateral charge asymmetry inside the double layer. Hence, the surface potential and the electric field are the key parameters for setting the pumping strength and directionality. The proton flux that generates the electric field stems from the proton gradient induced by the electrochemical reactions taken place at the pump. Surprisingly the electric field and consequently the fluid flow are mainly controlled by the ionic strength and not by the conductivity of the solution, as one could have expected. We have also analyzed the influence of the chemical fuel concentration, electrochemical reaction rates, and size of the metallic structures for an optimized pump performance. Our findings cast light on the complex chemomechanical actuation of catalytic motors and provide important clues for the search, design, and optimization of novel catalytic actuators.

Detecting vortices in superconductors: Extracting one-dimensional topological singularities from a discretized complex scalar field

DOE PAGES

Phillips, Carolyn L.; Peterka, Tom; Karpeyev, Dmitry; ...

2015-02-20

In type II superconductors, the dynamics of superconducting vortices determine their transport properties. In the Ginzburg-Landau theory, vortices correspond to topological defects in the complex order parameter. Extracting their precise positions and motion from discretized numerical simulation data is an important, but challenging, task. In the past, vortices have mostly been detected by analyzing the magnitude of the complex scalar field representing the order parameter and visualized by corresponding contour plots and isosurfaces. However, these methods, primarily used for small-scale simulations, blur the fine details of the vortices, scale poorly to large-scale simulations, and do not easily enable isolating andmore » tracking individual vortices. In this paper, we present a method for exactly finding the vortex core lines from a complex order parameter field. With this method, vortices can be easily described at a resolution even finer than the mesh itself. The precise determination of the vortex cores allows the interplay of the vortices inside a model superconductor to be visualized in higher resolution than has previously been possible. Finally, by representing the field as the set of vortices, this method also massively reduces the data footprint of the simulations and provides the data structures for further analysis and feature tracking.« less

In-field experiment of electro-hydraulic tillage depth draft-position mixed control on tractor

NASA Astrophysics Data System (ADS)

Han, Jiangyi; Xia, Changgao; Shang, Gaogao; Gao, Xiang

2017-12-01

The soil condition and condition of the plow affect the tillage resistance and the maximum traction of tractor. In order to improve the adaptability of tractor tillage depth control, a multi-parameter control strategy is proposed that included tillage depth target, draft force aim and draft-position mixed ratio. In the strategy, the resistance coefficient was used to adjust the draft force target. Then, based on a JINMA1204 tractor, the electro-hydraulic hitch prototype is constructed that could set control parameters.. The fuzzy controller of draft-position mixed control is designed. After that, in-field experiments of position control was carried on, and the result of experiment shows the error of tillage depth was less than ±20mm. The experiment of draft-position control shown that the draft force and the tillage depth could be adjust by multi-parameter such as tillage depth, resistance coefficient and draft-position mixed coefficient. So that, the multi-parameter control strategy could improve the adaptability of tillage depth control in various soils and plow condition.

Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures

DOE PAGES

Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.

2016-10-04

Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study.more » Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO 2/H 2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.« less

Estimation of Gravity Parameters Related to Simple Geometrical Structures by Developing an Approach Based on Deconvolution and Linear Optimization Techniques

NASA Astrophysics Data System (ADS)

Asfahani, J.; Tlas, M.

2015-10-01

An easy and practical method for interpreting residual gravity anomalies due to simple geometrically shaped models such as cylinders and spheres has been proposed in this paper. This proposed method is based on both the deconvolution technique and the simplex algorithm for linear optimization to most effectively estimate the model parameters, e.g., the depth from the surface to the center of a buried structure (sphere or horizontal cylinder) or the depth from the surface to the top of a buried object (vertical cylinder), and the amplitude coefficient from the residual gravity anomaly profile. The method was tested on synthetic data sets corrupted by different white Gaussian random noise levels to demonstrate the capability and reliability of the method. The results acquired show that the estimated parameter values derived by this proposed method are close to the assumed true parameter values. The validity of this method is also demonstrated using real field residual gravity anomalies from Cuba and Sweden. Comparable and acceptable agreement is shown between the results derived by this method and those derived from real field data.

Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures

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

Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.

Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study.more » Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO 2/H 2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.« less

Calculations of key magnetospheric parameters using the isotropic and anisotropic SPSU global MHD code

NASA Astrophysics Data System (ADS)

Samsonov, Andrey; Gordeev, Evgeny; Sergeev, Victor

2017-04-01

As it was recently suggested (e.g., Gordeev et al., 2015), the global magnetospheric configuration can be characterized by a set of key parameters, such as the magnetopause distance at the subsolar point and on the terminator plane, the magnetic field in the magnetotail lobe and the plasma sheet thermal pressure, the cross polar cap electric potential drop and the total field-aligned current. For given solar wind conditions, the values of these parameters can be obtained from both empirical models and global MHD simulations. We validate the recently developed global MHD code SPSU-16 using the key magnetospheric parameters mentioned above. The code SPSU-16 can calculate both the isotropic and anisotropic MHD equations. In the anisotropic version, we use the modified double-adiabatic equations in which the T⊥/T∥ (the ratio of perpendicular to parallel thermal pressures) has been bounded from above by the mirror and ion-cyclotron thresholds and from below by the firehose threshold. The results of validation for the SPSU-16 code well agree with the previously published results of other global codes. Some key parameters coincide in the isotropic and anisotropic MHD simulations, but some are different.

Safety of implantable pacemakers and cardioverter defibrillators in the magnetic field of a novel remote magnetic navigation system.

PubMed

Jilek, Clemens; Tzeis, Stylianos; Reents, Tilko; Estner, Heidi-Luise; Fichtner, Stephanie; Ammar, Sonia; Wu, Jinjin; Hessling, Gabriele; Deisenhofer, Isabel; Kolb, Christof

2010-10-01

Electromagnetic interference with pacemaker and implantable cardioverter defibrillator (ICD) systems may cause temporary or permanent system malfunction of implanted devices. The aim of this study was to evaluate potential interference of a novel magnetic navigation system with implantable rhythm devices. A total of 121 devices (77 pacemakers, 44 ICDs) were exposed to an activated NIOBE II® Magnetic Navigation System (Stereotaxis, St. Louis, MO, USA) at the maximal magnetic field strength of 0.1 Tesla and evaluated in vitro with respect to changes in parameter settings of the device, changes of the battery status/detection of elective replacement indication, or alterations of data stored in the device. A total of 115 out of 121 (95%) devices were free of changes in parameter settings, battery status, and internally stored data after repeated exposition to the electromagnetic field of the remote magnetic navigation system. Interference with the magnetic navigation field was observed in 6 pacemakers, resulting in reprogramming to a power-on-reset mode with or without detection of the elective replacement indication in 5 devices and abnormal variance of battery status in one device. All pacemakers could be reprogrammed to the initial modes and the battery status proved to be normal some minutes after the pacemakers had been removed from the magnetic field. Interference of a remote magnetic navigation system (at maximal field strength) with pacemakers and ICDs not connected to leads with antitachycardic detection and therapies turned off is rare. Occurring functional abnormalities could be reprogrammed in our sample. An in vitro study will give information about interference of devices connected to leads. © 2010 Wiley Periodicals, Inc.

Bernese advances towards a global analysis of Lunar geodesy

NASA Astrophysics Data System (ADS)

Bertone, S.; Girardin, V.; Bourgoin, A.; Arnold, D.; Jaeggi, A.

2017-12-01

In this presentation we discuss our latest GRAIL-based lunar gravity fields generated with the Celestial Mechanics Approach using the planetary extension of the Bernese GNSS Software (BSW) developed at the Astronomical Institute of the University of Bern (AIUB).Based on one-way X band and two-way S-band Doppler data, we perform orbit determination by solving six initial orbital elements, dynamical parameters, and stochastic parameters in daily arcs using a least-squares adjustment. Significative improvements to our solutions come from the recent implementation of an accurate modeling of non-gravitational forces, including accelerations due to solar and planetary (albedo and IR) radiation pressure, based on the 28-plate macromodel to represent the GRAIL satellites. Also, as suggested in previous works, we deal with imperfections in the modeling of solar eclipses by both an accurate data screening at mid-latitudes and by taking into account solar panel voltage data in our processing. Empirical and pseudo-stochastic parameters are estimated on top of our dynamical modeling to absorb its deficiencies. We analyze the impact of different parametrizations using either pulses (i.e., instantaneous velocity changes) and piecewise constant accelerations (PCA) on our orbits.Based on these improved orbits, one- and two-way Doppler and KBRR data are then used together with an appropriate weighting for a combined orbit and gravity field determination process.We present our latest solutions of the lunar gravity field, based on the recent GRAIL GRGM900C gravity field (as validation of our modeling and parametrization) and on iterations from the SELENE SGM150J gravity field (to check the independence of our solution). We detail our procedure to gradually enlarge the parameter space while adding new data to our gravity field solution. In addition, we present our latest solution for the Moon tidal Love number k_2.Moreover, some important lunar geophysical parameters are best obtained by processing data from Lunar Laser Ranging (LLR) stations. We analyze the impact of a combined processing on the recovery of a set of parameters and we provide some preliminary results.Finally, we compare all of our results with the most recent solutions of the lunar gravity field and of other geodetic parameters released by other groups.

Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems.

PubMed

Guseinov, Israfil I; Görgün, Nurşen Seçkin

2011-06-01

The electric field induced within a molecule by its electrons determines a whole series of important physical properties of the molecule. In particular, the values of the gradient of this field at the nuclei determine the interaction of their quadrupole moments with the electrons. Using unsymmetrical one-range addition theorems introduced by one of the authors, the sets of series expansion relations for multicenter electric field gradient integrals over Slater-type orbitals in terms of multicenter charge density expansion coefficients and two-center basic integrals are presented. The convergence of the series is tested by calculating concrete cases for different values of quantum numbers, parameters and locations of orbitals.

Test of Parameterized Post-Newtonian Gravity with Galaxy-scale Strong Lensing Systems

NASA Astrophysics Data System (ADS)

Cao, Shuo; Li, Xiaolei; Biesiada, Marek; Xu, Tengpeng; Cai, Yongzhi; Zhu, Zong-Hong

2017-01-01

Based on a mass-selected sample of galaxy-scale strong gravitational lenses from the SLACS, BELLS, LSD, and SL2S surveys and using a well-motivated fiducial set of lens-galaxy parameters, we tested the weak-field metric on kiloparsec scales and found a constraint on the post-Newtonian parameter γ ={0.995}-0.047+0.037 under the assumption of a flat ΛCDM universe with parameters taken from Planck observations. General relativity (GR) predicts exactly γ = 1. Uncertainties concerning the total mass density profile, anisotropy of the velocity dispersion, and the shape of the light profile combine to systematic uncertainties of ˜25%. By applying a cosmological model-independent method to the simulated future LSST data, we found a significant degeneracy between the PPN γ parameter and the spatial curvature of the universe. Setting a prior on the cosmic curvature parameter -0.007 < Ωk < 0.006, we obtained the constraint on the PPN parameter that γ ={1.000}-0.0025+0.0023. We conclude that strong lensing systems with measured stellar velocity dispersions may serve as another important probe to investigate validity of the GR, if the mass-dynamical structure of the lensing galaxies is accurately constrained in future lens surveys.

Development of a golden beam data set for the commissioning of a proton double-scattering system in a pencil-beam dose calculation algorithm

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

Slopsema, R. L., E-mail: rslopsema@floridaproton.org; Flampouri, S.; Yeung, D.

2014-09-15

Purpose: The purpose of this investigation is to determine if a single set of beam data, described by a minimal set of equations and fitting variables, can be used to commission different installations of a proton double-scattering system in a commercial pencil-beam dose calculation algorithm. Methods: The beam model parameters required to commission the pencil-beam dose calculation algorithm (virtual and effective SAD, effective source size, and pristine-peak energy spread) are determined for a commercial double-scattering system. These parameters are measured in a first room and parameterized as function of proton energy and nozzle settings by fitting four analytical equations tomore » the measured data. The combination of these equations and fitting values constitutes the golden beam data (GBD). To determine the variation in dose delivery between installations, the same dosimetric properties are measured in two additional rooms at the same facility, as well as in a single room at another facility. The difference between the room-specific measurements and the GBD is evaluated against tolerances that guarantee the 3D dose distribution in each of the rooms matches the GBD-based dose distribution within clinically reasonable limits. The pencil-beam treatment-planning algorithm is commissioned with the GBD. The three-dimensional dose distribution in water is evaluated in the four treatment rooms and compared to the treatment-planning calculated dose distribution. Results: The virtual and effective SAD measurements fall between 226 and 257 cm. The effective source size varies between 2.4 and 6.2 cm for the large-field options, and 1.0 and 2.0 cm for the small-field options. The pristine-peak energy spread decreases from 1.05% at the lowest range to 0.6% at the highest. The virtual SAD as well as the effective source size can be accurately described by a linear relationship as function of the inverse of the residual energy. An additional linear correction term as function of RM-step thickness is required for accurate parameterization of the effective SAD. The GBD energy spread is given by a linear function of the exponential of the beam energy. Except for a few outliers, the measured parameters match the GBD within the specified tolerances in all of the four rooms investigated. For a SOBP field with a range of 15 g/cm{sup 2} and an air gap of 25 cm, the maximum difference in the 80%–20% lateral penumbra between the GBD-commissioned treatment-planning system and measurements in any of the four rooms is 0.5 mm. Conclusions: The beam model parameters of the double-scattering system can be parameterized with a limited set of equations and parameters. This GBD closely matches the measured dosimetric properties in four different rooms.« less

Management of groundwater in-situ bioremediation system using reactive transport modelling under parametric uncertainty: field scale application

NASA Astrophysics Data System (ADS)

Verardo, E.; Atteia, O.; Rouvreau, L.

2015-12-01

In-situ bioremediation is a commonly used remediation technology to clean up the subsurface of petroleum-contaminated sites. Forecasting remedial performance (in terms of flux and mass reduction) is a challenge due to uncertainties associated with source properties and the uncertainties associated with contribution and efficiency of concentration reducing mechanisms. In this study, predictive uncertainty analysis of bio-remediation system efficiency is carried out with the null-space Monte Carlo (NSMC) method which combines the calibration solution-space parameters with the ensemble of null-space parameters, creating sets of calibration-constrained parameters for input to follow-on remedial efficiency. The first step in the NSMC methodology for uncertainty analysis is model calibration. The model calibration was conducted by matching simulated BTEX concentration to a total of 48 observations from historical data before implementation of treatment. Two different bio-remediation designs were then implemented in the calibrated model. The first consists in pumping/injection wells and the second in permeable barrier coupled with infiltration across slotted piping. The NSMC method was used to calculate 1000 calibration-constrained parameter sets for the two different models. Several variants of the method were implemented to investigate their effect on the efficiency of the NSMC method. The first variant implementation of the NSMC is based on a single calibrated model. In the second variant, models were calibrated from different initial parameter sets. NSMC calibration-constrained parameter sets were sampled from these different calibrated models. We demonstrate that in context of nonlinear model, second variant avoids to underestimate parameter uncertainty which may lead to a poor quantification of predictive uncertainty. Application of the proposed approach to manage bioremediation of groundwater in a real site shows that it is effective to provide support in management of the in-situ bioremediation systems. Moreover, this study demonstrates that the NSMC method provides a computationally efficient and practical methodology of utilizing model predictive uncertainty methods in environmental management.

Effects of resistivity and rotation on the linear plasma response to non-axisymmetric magnetic perturbations on DIII-D

DOE PAGES

Haskey, Shaun R.; Lanctot, Matthew J.; Liu, Y. Q.; ...

2015-01-05

Parameter scans show the strong dependence of the plasma response on the poloidal structure of the applied field highlighting the importance of being able to control this parameter using non-axisymmetric coil sets. An extensive examination of the linear single fluid plasma response to n = 3 magnetic perturbations in L-mode DIII-D lower single null plasmas is presented. The effects of plasma resistivity, toroidal rotation and applied field structure are calculated using the linear single fluid MHD code, MARS-F. Measures which separate the response into a pitch-resonant and resonant field amplification (RFA) component are used to demonstrate the extent to whichmore » resonant screening and RFA occurs. The ability to control the ratio of pitch-resonant fields to RFA by varying the phasing between upper and lower resonant magnetic perturbations coils sets is shown. The predicted magnetic probe outputs and displacement at the x-point are also calculated for comparison with experiments. Additionally, modelling of the linear plasma response using experimental toroidal rotation profiles and Spitzer like resistivity profiles are compared with results which provide experimental evidence of a direct link between the decay of the resonant screening response and the formation of a 3D boundary. As a result, good agreement is found during the initial application of the MP, however, later in the shot a sudden drop in the poloidal magnetic probe output occurs which is not captured in the linear single fluid modelling.« less

Supergravity, complex parameters and the Janis-Newman algorithm

NASA Astrophysics Data System (ADS)

Erbin, Harold; Heurtier, Lucien

2015-08-01

The Demiański-Janis-Newman (DJN) algorithm is an original solution generating technique. For a long time it has been limited to producing rotating solutions, restricted to the case of a metric and real scalar fields, despite the fact that Demiański extended it to include more parameters such as a NUT charge. Recently two independent prescriptions have been given for extending the algorithm to gauge fields and thus electrically charged configurations. In this paper we aim to end setting up the algorithm by providing a missing but important piece, which is how the transformation is applied to complex scalar fields. We illustrate our proposal through several examples taken from N = 2 supergravity, including the stationary BPS solutions from Behrndt et al and Sen's axion-dilaton rotating black hole. Moreover we discuss solutions that include pairs of complex parameters, such as the mass and the NUT charge, or the electric and magnetic charges, and we explain how to perform the algorithm in this context (with the example of Kerr-Newman-Taub-NUT and dyonic Kerr-Newman black holes). The final formulation of the DJN algorithm can possibly handle solutions with five of the six Plebański-Demiański parameters along with any type of bosonic fields with spin less than two (exemplified with the stationary Israel-Wilson-Perjes solutions). This provides all the necessary tools for applications to general matter-coupled gravity and to (gauged) supergravity.

Estimating turbidity current conditions from channel morphology: A Froude number approach

NASA Astrophysics Data System (ADS)

Sequeiros, Octavio E.

2012-04-01

There is a growing need across different disciplines to develop better predictive tools for flow conditions of density and turbidity currents. Apart from resorting to complex numerical modeling or expensive field measurements, little is known about how to estimate gravity flow parameters from scarce available data and how they relate to each other. This study presents a new method to estimate normal flow conditions of gravity flows from channel morphology based on an extensive data set of laboratory and field measurements. The compilation consists of 78 published works containing 1092 combined measurements of velocity and concentration of gravity flows dating as far back as the early 1950s. Because the available data do not span all ranges of the critical parameters, such as bottom slope, a validated Reynolds-averaged Navier-Stokes (RANS)κ-ɛnumerical model is used to cover the gaps. It is shown that gravity flows fall within a range of Froude numbers spanning 1 order of magnitude centered on unity, as opposed to rivers and open-channel flows which extend to a much wider range. It is also observed that the transition from subcritical to supercritical flow regime occurs around a slope of 1%, with a spread caused by parameters other than the bed slope, like friction and suspended sediment settling velocity. The method is based on a set of equations relating Froude number to bed slope, combined friction, suspended material, and other flow parameters. The applications range from quick estimations of gravity flow conditions to improved numerical modeling and back calculation of missing parameters. A real case scenario of turbidity current estimation from a submarine canyon off the Nigerian coast is provided as an example.

Determining fundamental properties of matter created in ultrarelativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Novak, J.; Novak, K.; Pratt, S.; Vredevoogd, J.; Coleman-Smith, C. E.; Wolpert, R. L.

2014-03-01

Posterior distributions for physical parameters describing relativistic heavy-ion collisions, such as the viscosity of the quark-gluon plasma, are extracted through a comparison of hydrodynamic-based transport models to experimental results from 100AGeV+100AGeV Au +Au collisions at the Relativistic Heavy Ion Collider. By simultaneously varying six parameters and by evaluating several classes of observables, we are able to explore the complex intertwined dependencies of observables on model parameters. The methods provide a full multidimensional posterior distribution for the model output, including a range of acceptable values for each parameter, and reveal correlations between them. The breadth of observables and the number of parameters considered here go beyond previous studies in this field. The statistical tools, which are based upon Gaussian process emulators, are tested in detail and should be extendable to larger data sets and a higher number of parameters.

Characterization and modeling of SET/RESET cycling induced read-disturb failure time degradation in a resistive switching memory

NASA Astrophysics Data System (ADS)

Su, Po-Cheng; Hsu, Chun-Chi; Du, Sin-I.; Wang, Tahui

2017-12-01

Read operation induced disturbance in SET-state in a tungsten oxide resistive switching memory is investigated. We observe that the reduction of oxygen vacancy density during read-disturb follows power-law dependence on cumulative read-disturb time. Our study shows that the SET-state read-disturb immunity progressively degrades by orders of magnitude as SET/RESET cycle number increases. To explore the cause of the read-disturb degradation, we perform a constant voltage stress to emulate high-field stress effects in SET/RESET cycling. We find that the read-disturb failure time degradation is attributed to high-field stress-generated oxide traps. Since the stress-generated traps may substitute for some of oxygen vacancies in forming conductive percolation paths in a switching dielectric, a stressed cell has a reduced oxygen vacancy density in SET-state, which in turn results in a shorter read-disturb failure time. We develop an analytical read-disturb degradation model including both cycling induced oxide trap creation and read-disturb induced oxygen vacancy reduction. Our model can well reproduce the measured read-disturb failure time degradation in a cycled cell without using fitting parameters.

Adjustment of Part Properties for an Elastomeric Laser Sintering Material

NASA Astrophysics Data System (ADS)

Wegner, A.; Ünlü, T.

2018-03-01

Laser sintering of polymers is gaining more and more importance within the field of small series productions. Polyamide 12 is predominantly used, although a variety of other materials are also available for the laser sintering process. For example, elastomeric, rubberlike materials offer very different part property profiles. Those make the production of flexible parts like, e.g., sealings, flexible tubes or shoe soles possible because they offer high part ductility and low hardness. At the chair for manufacturing technology, a new elastomeric laser sintering material has been developed and then commercialized by a spin-off from university. The aim of the presented study was the analysis of the new material's properties. Proof was found that Shore hardness can be modified by varying the parameter settings. Therefore, the correlation between process parameters, energy input, Shore hardness and other part properties like mechanical properties were analyzed. Based on these results, suitable parameter settings were established which lead to the possibility of producing parts with different Shore hardnesses.

Satellite-derived ice data sets no. 2: Arctic monthly average microwave brightness temperatures and sea ice concentrations, 1973-1976

NASA Technical Reports Server (NTRS)

Parkinson, C. L.; Comiso, J. C.; Zwally, H. J.

1987-01-01

A summary data set for four years (mid 70's) of Arctic sea ice conditions is available on magnetic tape. The data include monthly and yearly averaged Nimbus 5 electrically scanning microwave radiometer (ESMR) brightness temperatures, an ice concentration parameter derived from the brightness temperatures, monthly climatological surface air temperatures, and monthly climatological sea level pressures. All data matrices are applied to 293 by 293 grids that cover a polar stereographic map enclosing the 50 deg N latitude circle. The grid size varies from about 32 X 32 km at the poles to about 28 X 28 km at 50 deg N. The ice concentration parameter is calculated assuming that the field of view contains only open water and first-year ice with an ice emissivity of 0.92. To account for the presence of multiyear ice, a nomogram is provided relating the ice concentration parameter, the total ice concentration, and the fraction of the ice cover which is multiyear ice.

Cooperative inversion of magnetotelluric and seismic data sets

NASA Astrophysics Data System (ADS)

Markovic, M.; Santos, F.

2012-04-01

Cooperative inversion of magnetotelluric and seismic data sets Milenko Markovic,Fernando Monteiro Santos IDL, Faculdade de Ciências da Universidade de Lisboa 1749-016 Lisboa Inversion of single geophysical data has well-known limitations due to the non-linearity of the fields and non-uniqueness of the model. There is growing need, both in academy and industry to use two or more different data sets and thus obtain subsurface property distribution. In our case ,we are dealing with magnetotelluric and seismic data sets. In our approach,we are developing algorithm based on fuzzy-c means clustering technique, for pattern recognition of geophysical data. Separate inversion is performed on every step, information exchanged for model integration. Interrelationships between parameters from different models is not required in analytical form. We are investigating how different number of clusters, affects zonation and spatial distribution of parameters. In our study optimization in fuzzy c-means clustering (for magnetotelluric and seismic data) is compared for two cases, firstly alternating optimization and then hybrid method (alternating optimization+ Quasi-Newton method). Acknowledgment: This work is supported by FCT Portugal

Geodetic Strain Analysis Tool

NASA Technical Reports Server (NTRS)

Kedar, Sharon; Baxter, Sean C.; Parker, Jay W.; Webb, Frank H.; Owen, Susan E.; Sibthorpe, Anthony J.; Dong, Danan

2011-01-01

A geodetic software analysis tool enables the user to analyze 2D crustal strain from geodetic ground motion, and create models of crustal deformation using a graphical interface. Users can use any geodetic measurements of ground motion and derive the 2D crustal strain interactively. This software also provides a forward-modeling tool that calculates a geodetic velocity and strain field for a given fault model, and lets the user compare the modeled strain field with the strain field obtained from the user s data. Users may change parameters on-the-fly and obtain a real-time recalculation of the resulting strain field. Four data products are computed: maximum shear, dilatation, shear angle, and principal components. The current view and data dependencies are processed first. The remaining data products and views are then computed in a round-robin fashion to anticipate view changes. When an analysis or display parameter is changed, the affected data products and views are invalidated and progressively re-displayed as available. This software is designed to facilitate the derivation of the strain fields from the GPS and strain meter data that sample it to facilitate the understanding of the strengths and weaknesses of the strain field derivation from continuous GPS (CGPS) and other geodetic data from a variety of tectonic settings, to converge on the "best practices" strain derivation strategy for the Solid Earth Science ESDR System (SESES) project given the CGPS station distribution in the western U.S., and to provide SESES users with a scientific and educational tool to explore the strain field on their own with user-defined parameters.

Machine Learning Force Field Parameters from Ab Initio Data

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

Li, Ying; Li, Hui; Pickard, Frank C.

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. The results were further improved by introducing an offset factor duringmore » the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.« less

Tailor-made force fields for crystal-structure prediction.

PubMed

Neumann, Marcus A

2008-08-14

A general procedure is presented to derive a complete set of force-field parameters for flexible molecules in the crystalline state on a case-by-case basis. The force-field parameters are fitted to the electrostatic potential as well as to accurate energies and forces generated by means of a hybrid method that combines solid-state density functional theory (DFT) calculations with an empirical van der Waals correction. All DFT calculations are carried out with the VASP program. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm, and the parameter-refinement strategy are discussed in detail. The approach is applied to cyclohexane-1,4-dione, a small flexible ring. The tailor-made force field obtained for cyclohexane-1,4-dione is used to search for low-energy crystal packings in all 230 space groups with one molecule per asymmetric unit, and the most stable crystal structures are reoptimized in a second step with the hybrid method. The experimental crystal structure is found as the most stable predicted crystal structure both with the tailor-made force field and the hybrid method. The same methodology has also been applied successfully to the four compounds of the fourth CCDC blind test on crystal-structure prediction. For the five aforementioned compounds, the root-mean-square deviations between lattice energies calculated with the tailor-made force fields and the hybrid method range from 0.024 to 0.053 kcal/mol per atom around an average value of 0.034 kcal/mol per atom.

Relevance Vector Machine and Support Vector Machine Classifier Analysis of Scanning Laser Polarimetry Retinal Nerve Fiber Layer Measurements

PubMed Central

Bowd, Christopher; Medeiros, Felipe A.; Zhang, Zuohua; Zangwill, Linda M.; Hao, Jiucang; Lee, Te-Won; Sejnowski, Terrence J.; Weinreb, Robert N.; Goldbaum, Michael H.

2010-01-01

Purpose To classify healthy and glaucomatous eyes using relevance vector machine (RVM) and support vector machine (SVM) learning classifiers trained on retinal nerve fiber layer (RNFL) thickness measurements obtained by scanning laser polarimetry (SLP). Methods Seventy-two eyes of 72 healthy control subjects (average age = 64.3 ± 8.8 years, visual field mean deviation =−0.71 ± 1.2 dB) and 92 eyes of 92 patients with glaucoma (average age = 66.9 ± 8.9 years, visual field mean deviation =−5.32 ± 4.0 dB) were imaged with SLP with variable corneal compensation (GDx VCC; Laser Diagnostic Technologies, San Diego, CA). RVM and SVM learning classifiers were trained and tested on SLP-determined RNFL thickness measurements from 14 standard parameters and 64 sectors (approximately 5.6° each) obtained in the circumpapillary area under the instrument-defined measurement ellipse (total 78 parameters). Tenfold cross-validation was used to train and test RVM and SVM classifiers on unique subsets of the full 164-eye data set and areas under the receiver operating characteristic (AUROC) curve for the classification of eyes in the test set were generated. AUROC curve results from RVM and SVM were compared to those for 14 SLP software-generated global and regional RNFL thickness parameters. Also reported was the AUROC curve for the GDx VCC software-generated nerve fiber indicator (NFI). Results The AUROC curves for RVM and SVM were 0.90 and 0.91, respectively, and increased to 0.93 and 0.94 when the training sets were optimized with sequential forward and backward selection (resulting in reduced dimensional data sets). AUROC curves for optimized RVM and SVM were significantly larger than those for all individual SLP parameters. The AUROC curve for the NFI was 0.87. Conclusions Results from RVM and SVM trained on SLP RNFL thickness measurements are similar and provide accurate classification of glaucomatous and healthy eyes. RVM may be preferable to SVM, because it provides a Bayesian-derived probability of glaucoma as an output. These results suggest that these machine learning classifiers show good potential for glaucoma diagnosis. PMID:15790898

Automated parameterization of intermolecular pair potentials using global optimization techniques

NASA Astrophysics Data System (ADS)

Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk

2014-12-01

In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters' influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.

BIOTEX--biosensing textiles for personalised healthcare management.

PubMed

Coyle, Shirley; Lau, King-Tong; Moyna, Niall; O'Gorman, Donal; Diamond, Dermot; Di Francesco, Fabio; Costanzo, Daniele; Salvo, Pietro; Trivella, Maria Giovanna; De Rossi, Danilo Emilio; Taccini, Nicola; Paradiso, Rita; Porchet, Jacque-André; Ridolfi, Andrea; Luprano, Jean; Chuzel, Cyril; Lanier, Thierry; Revol-Cavalier, Frdéric; Schoumacker, Sébastien; Mourier, Véronique; Chartier, Isabelle; Convert, Reynald; De-Moncuit, Henri; Bini, Christina

2010-03-01

Textile-based sensors offer an unobtrusive method of continually monitoring physiological parameters during daily activities. Chemical analysis of body fluids, noninvasively, is a novel and exciting area of personalized wearable healthcare systems. BIOTEX was an EU-funded project that aimed to develop textile sensors to measure physiological parameters and the chemical composition of body fluids, with a particular interest in sweat. A wearable sensing system has been developed that integrates a textile-based fluid handling system for sample collection and transport with a number of sensors including sodium, conductivity, and pH sensors. Sensors for sweat rate, ECG, respiration, and blood oxygenation were also developed. For the first time, it has been possible to monitor a number of physiological parameters together with sweat composition in real time. This has been carried out via a network of wearable sensors distributed around the body of a subject user. This has huge implications for the field of sports and human performance and opens a whole new field of research in the clinical setting.

The UCSD Time-dependent Tomography and IPS use for Exploring Space Weather Events

NASA Astrophysics Data System (ADS)

Yu, H. S.; Jackson, B. V.; Buffington, A.; Hick, P. P.; Tokumaru, M.; Odstrcil, D.; Kim, J.; Yun, J.

2016-12-01

The University of California, San Diego (UCSD) time-dependent, iterative, kinematic reconstruction technique has been used and expanded upon for over two decades. It provides some of the most-accurate predictions and three-dimensional (3D) analyses of heliospheric solar-wind parameters now available using interplanetary scintillation (IPS) data. The parameters provided include reconstructions of velocity, density, and three-component magnetic fields. Precise time-dependent results are now obtained at any solar distance in the inner heliosphere using ISEE (formerly STELab), Japan, IPS data sets, and can be used to drive 3D-MHD models including ENLIL. Using IPS data, these reconstructions provide a real-time prediction of the global solar wind parameters across the whole heliosphere with a time cadence of about one day (see http://ips.ucsd.edu). Here we compare the results (such as density, velocity, and magnetic fields) from the IPS tomography with different in-situ measurements and discuss several specific space weather events that demonstrate the issues resulting from these analyses.

Analysis of Fiber Clustering in Composite Materials Using High-Fidelity Multiscale Micromechanics

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Aboudi, Jacob; Arnold, Steven M.

2015-01-01

A new multiscale micromechanical approach is developed for the prediction of the behavior of fiber reinforced composites in presence of fiber clustering. The developed method is based on a coupled two-scale implementation of the High-Fidelity Generalized Method of Cells theory, wherein both the local and global scales are represented using this micromechanical method. Concentration tensors and effective constitutive equations are established on both scales and linked to establish the required coupling, thus providing the local fields throughout the composite as well as the global properties and effective nonlinear response. Two nondimensional parameters, in conjunction with actual composite micrographs, are used to characterize the clustering of fibers in the composite. Based on the predicted local fields, initial yield and damage envelopes are generated for various clustering parameters for a polymer matrix composite with both carbon and glass fibers. Nonlinear epoxy matrix behavior is also considered, with results in the form of effective nonlinear response curves, with varying fiber clustering and for two sets of nonlinear matrix parameters.

Evaluation of the dose calculation accuracy for small fields defined by jaw or MLC for AAA and Acuros XB algorithms.

PubMed

Fogliata, Antonella; Lobefalo, Francesca; Reggiori, Giacomo; Stravato, Antonella; Tomatis, Stefano; Scorsetti, Marta; Cozzi, Luca

2016-10-01

Small field measurements are challenging, due to the physical characteristics coming from the lack of charged particle equilibrium, the partial occlusion of the finite radiation source, and to the detector response. These characteristics can be modeled in the dose calculations in the treatment planning systems. Aim of the present work is to evaluate the MU calculation accuracy for small fields, defined by jaw or MLC, for anisotropic analytical algorithm (AAA) and Acuros XB algorithms, relative to output measurements on the beam central axis. Single point output factor measurement was acquired with a PTW microDiamond detector for 6 MV, 6 and 10 MV unflattened beams generated by a Varian TrueBeam STx equipped with high definition-MLC. Fields defined by jaw or MLC apertures were set; jaw-defined: 0.6 × 0.6, 0.8 × 0.8, 1 × 1, 2 × 2, 3 × 3, 4 × 4, 5 × 5, and 10 × 10 cm 2 ; MLC-defined: 0.5 × 0.5 cm 2 to the maximum field defined by the jaw, with 0.5 cm stepping, and jaws set to: 2 × 2, 3 × 3, 4 × 4, 5 × 5, and 10 × 10 cm 2 . MU calculation was obtained with 1 mm grid in a virtual water phantom for the same fields, for AAA and Acuros algorithms implemented in the Varian eclipse treatment planning system (version 13.6). Configuration parameters as the effective spot size (ESS) and the dosimetric leaf gap (DLG) were varied to find the best parameter setting. Differences between calculated and measured doses were analyzed. Agreement better than 0.5% was found for field sizes equal to or larger than 2 × 2 cm 2 for both algorithms. A dose overestimation was present for smaller jaw-defined fields, with the best agreement, averaged over all the energies, of 1.6% and 4.6% for a 1 × 1 cm 2 field calculated by AAA and Acuros, respectively, for a configuration with ESS = 1 mm for both X and Y directions for AAA, and ESS = 1.5 and 0 mm for X and Y directions for Acuros. Conversely, a calculated dose underestimation was found for small MLC-defined fields, with the best agreement averaged over all the energies, of -3.9% and 0.2% for a 1 × 1 cm 2 field calculated by AAA and Acuros, respectively, for a configuration with ESS = 0 mm for both directions and both algorithms. For optimal setting applied in the algorithm configuration phase, the agreement of Acuros calculations with measurements could achieve the 3% for MLC-defined fields as small as 0.5 × 0.5 cm 2 . Similar agreement was found for AAA for fields as small as 1 × 1 cm 2 .

Phase coexistence and electric-field control of toroidal order in oxide superlattices.

PubMed

Damodaran, A R; Clarkson, J D; Hong, Z; Liu, H; Yadav, A K; Nelson, C T; Hsu, S-L; McCarter, M R; Park, K-D; Kravtsov, V; Farhan, A; Dong, Y; Cai, Z; Zhou, H; Aguado-Puente, P; García-Fernández, P; Íñiguez, J; Junquera, J; Scholl, A; Raschke, M B; Chen, L-Q; Fong, D D; Ramesh, R; Martin, L W

2017-10-01

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO 3 /SrTiO 3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a 1 /a 2 phase. At room temperature, the coexisting vortex and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Our findings suggest new cross-coupled functionalities.

Phase coexistence and electric-field control of toroidal order in oxide superlattices

NASA Astrophysics Data System (ADS)

Damodaran, A. R.; Clarkson, J. D.; Hong, Z.; Liu, H.; Yadav, A. K.; Nelson, C. T.; Hsu, S.-L.; McCarter, M. R.; Park, K.-D.; Kravtsov, V.; Farhan, A.; Dong, Y.; Cai, Z.; Zhou, H.; Aguado-Puente, P.; García-Fernández, P.; Íñiguez, J.; Junquera, J.; Scholl, A.; Raschke, M. B.; Chen, L.-Q.; Fong, D. D.; Ramesh, R.; Martin, L. W.

2017-10-01

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO3/SrTiO3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a1/a2 phase. At room temperature, the coexisting vortex and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Our findings suggest new cross-coupled functionalities.

Phase coexistence and electric-field control of toroidal order in oxide superlattices

DOE PAGES

Damodaran, A. R.; Clarkson, J. D.; Hong, Z.; ...

2017-08-07

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO 3/SrTiO 3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a 1/a 2 phase. At room temperature, the coexisting vortexmore » and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Here, our findings suggest new cross-coupled functionalities.« less

Collisional considerations in axial-collection plasma mass filters

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

Ochs, I. E.; Gueroult, R.; Fisch, N. J.

The chemical inhomogeneity of nuclear waste makes chemical separations difficult, while the correlation between radioactivity and nuclear mass makes mass-based separation, and in particular plasma-based separation, an attractive alternative. Here, we examine a particular class of plasma mass filters, namely filters in which (a) species of different masses are collected along magnetic field lines at opposite ends of an open-field-line plasma device and (b) gyro-drift effects are important for the separation process. Using an idealized cylindrical model, we derive a set of dimensionless parameters which provide minimum necessary conditions for an effective mass filter function in the presence of ion-ionmore » and ion-neutral collisions. Through simulations of the constant-density profile, turbulence-free devices, we find that these parameters accurately describe the mass filter performance in more general magnetic geometries. We then use these parameters to study the design and upgrade of current experiments, as well as to derive general scalings for the throughput of production mass filters. Most importantly, we find that ion temperatures above 3 eV and magnetic fields above 104 G are critical to ensure a feasible mass filter function when operating at an ion density of 10 13 cm –3.« less

Collisional considerations in axial-collection plasma mass filters

DOE PAGES

Ochs, I. E.; Gueroult, R.; Fisch, N. J.; ...

2017-04-01

The chemical inhomogeneity of nuclear waste makes chemical separations difficult, while the correlation between radioactivity and nuclear mass makes mass-based separation, and in particular plasma-based separation, an attractive alternative. Here, we examine a particular class of plasma mass filters, namely filters in which (a) species of different masses are collected along magnetic field lines at opposite ends of an open-field-line plasma device and (b) gyro-drift effects are important for the separation process. Using an idealized cylindrical model, we derive a set of dimensionless parameters which provide minimum necessary conditions for an effective mass filter function in the presence of ion-ionmore » and ion-neutral collisions. Through simulations of the constant-density profile, turbulence-free devices, we find that these parameters accurately describe the mass filter performance in more general magnetic geometries. We then use these parameters to study the design and upgrade of current experiments, as well as to derive general scalings for the throughput of production mass filters. Most importantly, we find that ion temperatures above 3 eV and magnetic fields above 104 G are critical to ensure a feasible mass filter function when operating at an ion density of 10 13 cm –3.« less

Drifting oscillations in axion monodromy

DOE PAGES

Flauger, Raphael; McAllister, Liam; Silverstein, Eva; ...

2017-10-31

In this paper, we study the pattern of oscillations in the primordial power spectrum in axion monodromy inflation, accounting for drifts in the oscillation period that can be important for comparing to cosmological data. In these models the potential energy has a monomial form over a super-Planckian field range, with superimposed modulations whose size is model-dependent. The amplitude and frequency of the modulations are set by the expectation values of moduli fields. We show that during the course of inflation, the diminishing energy density can induce slow adjustments of the moduli, changing the modulations. We provide templates capturing the effectsmore » of drifting moduli, as well as drifts arising in effective field theory models based on softly broken discrete shift symmetries, and we estimate the precision required to detect a drifting period. A non-drifting template suffices over a wide range of parameters, but for the highest frequencies of interest, or for sufficiently strong drift, it is necessary to include parameters characterizing the change in frequency over the e-folds visible in the CMB. Finally, we use these templates to perform a preliminary search for drifting oscillations in a part of the parameter space in the Planck nominal mission data.« less

Least-Squares Self-Calibration of Imaging Array Data

NASA Technical Reports Server (NTRS)

Arendt, R. G.; Moseley, S. H.; Fixsen, D. J.

2004-01-01

When arrays are used to collect multiple appropriately-dithered images of the same region of sky, the resulting data set can be calibrated using a least-squares minimization procedure that determines the optimal fit between the data and a model of that data. The model parameters include the desired sky intensities as well as instrument parameters such as pixel-to-pixel gains and offsets. The least-squares solution simultaneously provides the formal error estimates for the model parameters. With a suitable observing strategy, the need for separate calibration observations is reduced or eliminated. We show examples of this calibration technique applied to HST NICMOS observations of the Hubble Deep Fields and simulated SIRTF IRAC observations.

Ambulatory instrumentation suitable for long-term monitoring of cattle health.

PubMed

Schoenig, S A; Hildreth, T S; Nagl, L; Erickson, H; Spire, M; Andresen, D; Warren, S

2004-01-01

The benefits of real-time health diagnoses of cattle are potentially tremendous. Early detection of transmissible disease, whether from natural or terrorist events, could help to avoid huge financial losses in the agriculture industry while also improving meat quality. This work discusses physiological and behavioral parameters relevant to cattle state-of-health assessment. These parameters, along with a potentially harsh monitoring environment, drive a set of design considerations that must be addressed when building systems to acquire long-term, real-time measurements in the field. A prototype system is presented that supports the measurement of suitable physiologic parameters and begins to address the design constraints for continuous state-of-health determination in free-roaming cattle.

One-loop β-function for an infinite-parameter family of gauge theories

NASA Astrophysics Data System (ADS)

Krasnov, Kirill

2015-03-01

We continue to study an infinite-parametric family of gauge theories with an arbitrary function of the self-dual part of the field strength as the Lagrangian. The arising one-loop divergences are computed using the background field method. We show that they can all be absorbed by a local redefinition of the gauge field, as well as multiplicative renormalisations of the couplings. Thus, this family of theories is one-loop renormalisable. The infinite set of β-functions for the couplings is compactly stored in a renormalisation group flow for a single function of the curvature. The flow is obtained explicitly.

Inflationary universe in deformed phase space scenario

NASA Astrophysics Data System (ADS)

Rasouli, S. M. M.; Saba, Nasim; Farhoudi, Mehrdad; Marto, João; Moniz, P. V.

2018-06-01

We consider a noncommutative (NC) inflationary model with a homogeneous scalar field minimally coupled to gravity. The particular NC inflationary setting herein proposed, produces entirely new consequences as summarized in what follows. We first analyze the free field case and subsequently examine the situation where the scalar field is subjected to a polynomial and exponential potentials. We propose to use a canonical deformation between momenta, in a spatially flat Friedmann-Lemaî tre-Robertson-Walker (FLRW) universe, and while the Friedmann equation (Hamiltonian constraint) remains unaffected the Friedmann acceleration equation (and thus the Klein-Gordon equation) is modified by an extra term linear in the NC parameter. This concrete noncommutativity on the momenta allows interesting dynamics that other NC models seem not to allow. Let us be more precise. This extra term behaves as the sole explicit pressure that under the right circumstances implies a period of accelerated expansion of the universe. We find that in the absence of the scalar field potential, and in contrast with the commutative case, in which the scale factor always decelerates, we obtain an inflationary phase for small negative values of the NC parameter. Subsequently, the period of accelerated expansion is smoothly replaced by an appropriate deceleration phase providing an interesting model regarding the graceful exit problem in inflationary models. This last property is present either in the free field case or under the influence of the scalar field potentials considered here. Moreover, in the case of the free scalar field, we show that not only the horizon problem is solved but also there is some resemblance between the evolution equation of the scale factor associated to our model and that for the R2 (Starobinsky) inflationary model. Therefore, our herein NC model not only can be taken as an appropriate scenario to get a successful kinetic inflation, but also is a convenient setting to obtain inflationary universe possessing the graceful exit when scalar field potentials are present.

Quantitative Morphologic Analysis of Boulder Shape and Surface Texture to Infer Environmental History: A Case Study of Rock Breakdown at the Ephrata Fan, Channeled Scabland, Washington

NASA Technical Reports Server (NTRS)

Ehlmann, Bethany L.; Viles, Heather A.; Bourke, Mary C.

2008-01-01

Boulder morphology reflects both lithology and climate and is dictated by the combined effects of erosion, transport, and weathering. At present, morphologic information at the boulder scale is underutilized as a recorder of environmental processes, partly because of the lack of a systematic quantitative parameter set for reporting and comparing data sets. We develop such a parameter set, incorporating a range of measures of boulder form and surface texture. We use standard shape metrics measured in the field and fractal and morphometric classification methods borrowed from landscape analysis and applied to laser-scanned molds. The parameter set was pilot tested on three populations of basalt boulders with distinct breakdown histories in the Channeled Scabland, Washington: (1) basalt outcrop talus; (2) flood-transported boulders recently excavated from a quarry; and (3) flood-transported boulders, extensively weathered in situ on the Ephrata Fan surface. Size and shape data were found to distinguish between flood-transported and untransported boulders. Size and edge angles (approximately 120 degrees) of flood-transported boulders suggest removal by preferential fracturing along preexisting columnar joints, and curvature data indicate rounding relative to outcrop boulders. Surface textural data show that boulders which have been exposed at the surface are significantly rougher than those buried by fan sediments. Past signatures diagnostic of flood transport still persist on surface boulders, despite ongoing overprinting by processes in the present breakdown environment through roughening and fracturing in situ. Further use of this quantitative boulder parameter set at other terrestrial and planetary sites will aid in cataloging and understanding morphologic signatures of environmental processes.

Instabilities of thin layers of conducting fluids produced by time dependent magnetic fields

NASA Astrophysics Data System (ADS)

Burguete, Javier

2011-11-01

We present the recent results of an experiment where thin layers of conducting fluids are forced by time-dependent magnetic fields perpendicular to their surface. We use as conducting fluid an In-Ga-Sn alloy, immersed in a 5% hydrocloric acid solution to prevent oxidation. The conducting layers have a circular shape, and are placed inside a set-up that produces the vertical magnetic field. Due to MHD effects, the competition between the Lorentz force and gravity triggers an instability of the free surface. The shape of this surface can adopt many different configurations, with a very rich dynamics, presenting azimuthal wave numbers between 3 and 8 for the explored parameters. The magnetic field evolves harmonically with a frequency up to 10Hz, small enough to not to observe skin depth effects and with a magnitude up to 0.1 T. Different resonant regions have been observed, for narrow windows of the forcing frequency. We have analysed the existence of thresholds for these instabilities, depending on the wave number and experimental parameters. These results are compared with others present in the literature.

Analysis of an Optimized MLOS Tomographic Reconstruction Algorithm and Comparison to the MART Reconstruction Algorithm

NASA Astrophysics Data System (ADS)

La Foy, Roderick; Vlachos, Pavlos

2011-11-01

An optimally designed MLOS tomographic reconstruction algorithm for use in 3D PIV and PTV applications is analyzed. Using a set of optimized reconstruction parameters, the reconstructions produced by the MLOS algorithm are shown to be comparable to reconstructions produced by the MART algorithm for a range of camera geometries, camera numbers, and particle seeding densities. The resultant velocity field error calculated using PIV and PTV algorithms is further minimized by applying both pre and post processing to the reconstructed data sets.

Temporal gravity field modeling based on least square collocation with short-arc approach

NASA Astrophysics Data System (ADS)

ran, jiangjun; Zhong, Min; Xu, Houze; Liu, Chengshu; Tangdamrongsub, Natthachet

2014-05-01

After the launch of the Gravity Recovery And Climate Experiment (GRACE) in 2002, several research centers have attempted to produce the finest gravity model based on different approaches. In this study, we present an alternative approach to derive the Earth's gravity field, and two main objectives are discussed. Firstly, we seek the optimal method to estimate the accelerometer parameters, and secondly, we intend to recover the monthly gravity model based on least square collocation method. The method has been paid less attention compared to the least square adjustment method because of the massive computational resource's requirement. The positions of twin satellites are treated as pseudo-observations and unknown parameters at the same time. The variance covariance matrices of the pseudo-observations and the unknown parameters are valuable information to improve the accuracy of the estimated gravity solutions. Our analyses showed that introducing a drift parameter as an additional accelerometer parameter, compared to using only a bias parameter, leads to a significant improvement of our estimated monthly gravity field. The gravity errors outside the continents are significantly reduced based on the selected set of the accelerometer parameters. We introduced the improved gravity model namely the second version of Institute of Geodesy and Geophysics, Chinese Academy of Sciences (IGG-CAS 02). The accuracy of IGG-CAS 02 model is comparable to the gravity solutions computed from the Geoforschungszentrum (GFZ), the Center for Space Research (CSR) and the NASA Jet Propulsion Laboratory (JPL). In term of the equivalent water height, the correlation coefficients over the study regions (the Yangtze River valley, the Sahara desert, and the Amazon) among four gravity models are greater than 0.80.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

PubMed

Caleman, Carl; van Maaren, Paul J; Hong, Minyan; Hub, Jochen S; Costa, Luciano T; van der Spoel, David

2012-01-10

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

PubMed Central

2011-01-01

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields. PMID:22241968

The dynamics of copper intercalated molybdenum ditelluride

NASA Astrophysics Data System (ADS)

Onofrio, Nicolas; Guzman, David; Strachan, Alejandro

2016-11-01

Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties, and interaction with metals are needed in order to accelerate their incorporation into commercial products. Interatomic potentials enable large-scale atomistic simulations connecting first principle methods and devices. We present a ReaxFF reactive force field to describe molybdenum ditelluride and its interactions with copper. We optimized the force field parameters to describe the energetics, atomic charges, and mechanical properties of (i) layered MoTe2, Mo, and Cu in various phases, (ii) the intercalation of Cu atoms and small clusters within the van der Waals gap of MoTe2, and (iii) bond dissociation curves. The training set consists of an extensive set of first principles calculations computed using density functional theory (DFT). We validate the force field via the prediction of the adhesion of a single layer MoTe2 on a Cu(111) surface and find good agreement with DFT results not used in the training set. We characterized the mobility of the Cu ions intercalated into MoTe2 under the presence of an external electric field via finite temperature molecular dynamics simulations. The results show a significant increase in drift velocity for electric fields of approximately 0.4 V/Å and that mobility increases with Cu ion concentration.

Using optimal control methods with constraints to generate singlet states in NMR

NASA Astrophysics Data System (ADS)

Rodin, Bogdan A.; Kiryutin, Alexey S.; Yurkovskaya, Alexandra V.; Ivanov, Konstantin L.; Yamamoto, Satoru; Sato, Kazunobu; Takui, Takeji

2018-06-01

A method is proposed for optimizing the performance of the APSOC (Adiabatic-Passage Spin Order Conversion) technique, which can be exploited in NMR experiments with singlet spin states. In this technique magnetization-to-singlet conversion (and singlet-to-magnetization conversion) is performed by using adiabatically ramped RF-fields. Optimization utilizes the GRAPE (Gradient Ascent Pulse Engineering) approach, in which for a fixed search area we assume monotonicity to the envelope of the RF-field. Such an approach allows one to achieve much better performance for APSOC; consequently, the efficiency of magnetization-to-singlet conversion is greatly improved as compared to simple model RF-ramps, e.g., linear ramps. We also demonstrate that the optimization method is reasonably robust to possible inaccuracies in determining NMR parameters of the spin system under study and also in setting the RF-field parameters. The present approach can be exploited in other NMR and EPR applications using adiabatic switching of spin Hamiltonians.

Regular and Chaotic Quantum Dynamics of Two-Level Atoms in a Selfconsistent Radiation Field

NASA Technical Reports Server (NTRS)

Konkov, L. E.; Prants, S. V.

1996-01-01

Dynamics of two-level atoms interacting with their own radiation field in a single-mode high-quality resonator is considered. The dynamical system consists of two second-order differential equations, one for the atomic SU(2) dynamical-group parameter and another for the field strength. With the help of the maximal Lyapunov exponent for this set, we numerically investigate transitions from regularity to deterministic quantum chaos in such a simple model. Increasing the collective coupling constant b is identical with 8(pi)N(sub 0)(d(exp 2))/hw, we observed for initially unexcited atoms a usual sharp transition to chaos at b(sub c) approx. equal to 1. If we take the dimensionless individual Rabi frequency a = Omega/2w as a control parameter, then a sequence of order-to-chaos transitions has been observed starting with the critical value a(sub c) approx. equal to 0.25 at the same initial conditions.

On HMI's Mod-L Sequence: Test and Evaluation

NASA Astrophysics Data System (ADS)

Liu, Yang; Baldner, Charles; Bogart, R. S.; Bush, R.; Couvidat, S.; Duvall, Thomas L.; Hoeksema, Jon Todd; Norton, Aimee Ann; Scherrer, Philip H.; Schou, Jesper

2016-05-01

HMI Mod-L sequence can produce full Stokes parameters at a cadence of 90 seconds by combining filtergrams from both cameras, the front camera and the side camera. Within the 90-second, the front camera takes two sets of Left and Right Circular Polarizations (LCP and RCP) at 6 wavelengths; the side camera takes one set of Linear Polarizations (I+/-Q and I+/-U) at 6 wavelengths. By combining two cameras, one can obtain full Stokes parameters of [I,Q,U,V] at 6 wavelengths in 90 seconds. In norminal Mod-C sequence that HMI currently uses, the front camera takes LCP and RCP at a cadence of 45 seconds, while the side camera takes observation of the full Stokes at a cadence of 135 seconds. Mod-L should be better than Mod-C for providing vector magnetic field data because (1) Mod-L increases cadence of full Stokes observation, which leads to higher temporal resolution of vector magnetic field measurement; (2) decreases noise in vector magnetic field data because it uses more filtergrams to produce [I,Q,U,V]. There are two potential issues in Mod-L that need to be addressed: (1) scaling intensity of the two cameras’ filtergrams; and (2) if current polarization calibration model, which is built for each camera separately, works for the combined data from both cameras. This presentation will address these questions, and further place a discussion here.

Revisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf2] anion studied by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Neumann, Jan; Golub, Benjamin; Odebrecht, Lisa-Marie; Ludwig, Ralf; Paschek, Dietmar

2018-05-01

We study ionic liquids composed of 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([CnMIm][NTf2]) with varying chain-length n = 2, 4, 6, 8 by using molecular dynamics simulations. We show that a reparametrization of the dihedral potentials as well as charges of the [NTf2] anion leads to an improvement of the force field model introduced by Köddermann, Paschek, and Ludwig [ChemPhysChem 8, 2464 (2007)] (KPL-force field). A crucial advantage of the new parameter set is that the minimum energy conformations of the anion (trans and gauche), as deduced from ab initio calculations and Raman experiments, are now both well represented by our model. In addition, the results for [CnMIm][NTf2] show that this modification leads to an even better agreement between experiment and molecular dynamics simulation as demonstrated for densities, diffusion coefficients, vaporization enthalpies, reorientational correlation times, and viscosities. Even though we focused on a better representation of the anion conformation, also the alkyl chain-length dependence of the cation behaves closer to the experiment. We strongly encourage to use the new NGOLP (Neumann, Golub, Odebrecht, Ludwig, Paschek) force field for the [NTf2] anion instead of the earlier KPL parameter set for computer simulations aiming to describe the thermodynamics, dynamics, and also structure of imidazolium-based ionic liquids.

Flight motor set 360L008 (STS-32R). Volume 1: System overview

NASA Technical Reports Server (NTRS)

Garecht, D. M.

1990-01-01

Flight motor set 360L008 was launched as part of NASA space shuttle mission STS-32R. As with all previous redesigned solid rocket motor launches, overall motor performance was excellent. All ballistic contract end item specification parameters were verified with the exception of ignition interval and rise rates, which could not be verified due to elimination of developmental flight instrumentation. But the available low sample rate data showed nominal propulsion performance. All ballistic and mass property parameters closely matched the predicted values and were well within the required contract end item specification levels that could be assessed. All field joint heaters and igniter joint heaters performed without anomalies. Redesigned field joint heaters and the redesigned left-hand igniter heater were used on this flight. The changes to the heaters were primarily to improve durability and reducing handling damage. Evaluation of the ground environment instrumentation measurements again verified thermal mode analysis data and showed agreement with predicted environmental effects. No launch commit criteria violation occurred. Postflight inspection again verified superior performance of the insulation, phenolics, metal parts, and seals. Postflight evaluation indicated both nozzles performed as expected during flight. All combustion gas was contained by insulation in the field and case-to-nozzle joints. Recommendations were made concerning improved thermal modeling and measurements. The rationale for these recommendations and complete result details are presented.

Temperature histories of commercial flights at severe conditions from GASP data

NASA Technical Reports Server (NTRS)

Jasperson, W. H.; Nastrom, G. D.

1983-01-01

The thermal environment of commercial aircraft from a data set gathered during the Global Atmospheric Sampling Program (GASP) is studied. The data set covers a four-year period of measurements. The report presents plots of airplane location and speed and atmospheric temperature as functions of elapsed time for 35 extreme-condition flights, selected by minimum values of several temperature parameters. One of these parameters, the severity factor, is an approximation of the in-flight wing-tank temperature. Representative low-severity-factor flight histories may be useful for actual temperature-profile inputs to design and research studies. Comparison of the GASP atmospheric temperatures to interpolated temperatures from National Meteorological Center and Global Weather Central analysis fields shows that the analysis temperatures are slightly biased toward warmer than actual temperatures, particularly over oceans and at extreme conditions.

Maximum permissible exposure of the retina in the human eye in optical coherence tomography systems using a confocal scanning laser ophthalmoscopy platform

NASA Astrophysics Data System (ADS)

Rees, Sian; Dobre, George

2014-01-01

When using scanning laser ophthalmoscopy to produce images of the eye fundus, maximum permissible exposure (MPE) limits must be considered. These limits are set out in international standards such as the National Standards Institute ANSI Z136.1 Safe Use of Lasers (USA) and BS EN 60825-1: 1994 (UK) and corresponding Euro norms but these documents do not explicitly consider the case of scanned beams. Our study aims to show how MPE values can be calculated for the specific case of retinal scanning by taking into account an array of parameters, such as wavelength, exposure duration, type of scanning, line rate and field size, and how each set of initial parameters results in MPE values that correspond to thermal or photochemical damage to the retina.

The Impact of Gate Width Setting and Gate Utilization Factors on Plutonium Assay in Passive Correlated Neutron Counting

DOE PAGES

Henzlova, Daniela; Menlove, Howard Olsen; Croft, Stephen; ...

2015-06-15

In the field of nuclear safeguards, passive neutron multiplicity counting (PNMC) is a method typically employed in non-destructive assay (NDA) of special nuclear material (SNM) for nonproliferation, verification and accountability purposes. PNMC is generally performed using a well-type thermal neutron counter and relies on the detection of correlated pairs or higher order multiplets of neutrons emitted by an assayed item. To assay SNM, a set of parameters for a given well-counter is required to link the measured multiplicity rates to the assayed item properties. Detection efficiency, die-away time, gate utilization factors (tightly connected to die-away time) as well as optimummore » gate width setting are among the key parameters. These parameters along with the underlying model assumptions directly affect the accuracy of the SNM assay. In this paper we examine the role of gate utilization factors and the single exponential die-away time assumption and their impact on the measurements for a range of plutonium materials. In addition, we examine the importance of item-optimized coincidence gate width setting as opposed to using a universal gate width value. Finally, the traditional PNMC based on multiplicity shift register electronics is extended to Feynman-type analysis and application of this approach to Pu mass assay is demonstrated.« less

Multifractal Turbulence in the Heliosphere

NASA Astrophysics Data System (ADS)

Macek, Wieslaw M.; Wawrzaszek, Anna

2010-05-01

We consider a solar wind plasma with frozen-in interplanetary magnetic fields, which is a complex nonlinear system that may exhibit chaos and intermittency, resulting in a multifractal scaling of plasma characteristics. We analyze time series of plasma velocity and interplanetary magnetic field strengths measured during space missions onboard various spacecraft, such as Helios, Advanced Composition Explorer, Ulysses, and Voyager, exploring different regions of the heliosphere during solar minimum and maximum. To quantify the multifractality of solar wind turbulence, we use a generalized two-scale weighted Cantor set with two different rescaling parameters [1]. We investigate the resulting spectrum of generalized dimensions and the corresponding multifractal singularity spectrum depending on the parameters of this new cascade model [2]. We show that using the model with two different scaling parameters one can explain the multifractal singularity spectrum, which is often asymmetric. In particular, the multifractal scaling of magnetic fields is asymmetric in the outer heliosphere, in contrast to the symmetric spectrum observed in the heliosheath as described by the standard one-scale model [3]. We hope that the generalized multifractal model will be a useful tool for analysis of intermittent turbulence in the heliospheric plasma. We thus believe that multifractal analysis of various complex environments can shed light on the nature of turbulence. [1] W. M. Macek and A. Szczepaniak, Generalized two-scale weighted Cantor set model for solar wind turbulence, Geophys. Res. Lett., 35, L02108 (2008), doi:10.1029/2007GL032263. [2] W. M. Macek and A. Wawrzaszek, Evolution of asymmetric multifractal scaling of solar wind turbulence in the outer heliosphere, J. Geophys. Res., A013795 (2009), doi:10.1029/2008JA013795. [3] W. M. Macek and A. Wawrzaszek, Multifractal turbulence at the termination shock, in Solar Wind Twelve, edited by M. Maximovic et al., American Institute of Physics, 2010.

Magnetic black holes and monopoles in a nonminimal Einstein-Yang-Mills theory with a cosmological constant: Exact solutions

NASA Astrophysics Data System (ADS)

Balakin, Alexander B.; Lemos, José P. S.; Zayats, Alexei E.

2016-04-01

Alternative theories of gravity and their solutions are of considerable importance since, at some fundamental level, the world can reveal new features. Indeed, it is suspected that the gravitational field might be nonminimally coupled to the other fields at scales not yet probed, bringing into the forefront nonminimally coupled theories. In this mode, we consider a nonminimal Einstein-Yang-Mills theory with a cosmological constant. Imposing spherical symmetry and staticity for the spacetime and a magnetic Wu-Yang ansatz for the Yang-Mills field, we find expressions for the solutions of the theory. Further imposing constraints on the nonminimal parameters, we find a family of exact solutions of the theory depending on five parameters—two nonminimal parameters, the cosmological constant, the magnetic charge, and the mass. These solutions represent magnetic monopoles and black holes in magnetic monopoles with de Sitter, Minkowskian, and anti-de Sitter asymptotics, depending on the sign and value of the cosmological constant Λ . We classify completely the family of solutions with respect to the number and the type of horizons and show that the spacetime solutions can have, at most, four horizons. For particular sets of the parameters, these horizons can become double, triple, and quadruple. For instance, for a positive cosmological constant Λ , there is a critical Λc for which the solution admits a quadruple horizon, evocative of the Λc that appears for a given energy density in both the Einstein static and Eddington-Lemaître dynamical universes. As an example of our classification, we analyze solutions in the Drummond-Hathrell nonminimal theory that describe nonminimal black holes. Another application is with a set of regular black holes previously treated.

Automated Design of Complex Dynamic Systems

PubMed Central

Hermans, Michiel; Schrauwen, Benjamin; Bienstman, Peter; Dambre, Joni

2014-01-01

Several fields of study are concerned with uniting the concept of computation with that of the design of physical systems. For example, a recent trend in robotics is to design robots in such a way that they require a minimal control effort. Another example is found in the domain of photonics, where recent efforts try to benefit directly from the complex nonlinear dynamics to achieve more efficient signal processing. The underlying goal of these and similar research efforts is to internalize a large part of the necessary computations within the physical system itself by exploiting its inherent non-linear dynamics. This, however, often requires the optimization of large numbers of system parameters, related to both the system's structure as well as its material properties. In addition, many of these parameters are subject to fabrication variability or to variations through time. In this paper we apply a machine learning algorithm to optimize physical dynamic systems. We show that such algorithms, which are normally applied on abstract computational entities, can be extended to the field of differential equations and used to optimize an associated set of parameters which determine their behavior. We show that machine learning training methodologies are highly useful in designing robust systems, and we provide a set of both simple and complex examples using models of physical dynamical systems. Interestingly, the derived optimization method is intimately related to direct collocation a method known in the field of optimal control. Our work suggests that the application domains of both machine learning and optimal control have a largely unexplored overlapping area which envelopes a novel design methodology of smart and highly complex physical systems. PMID:24497969

Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes.

PubMed

Deeth, Robert J; Halcrow, Malcolm A; Kershaw Cook, Laurence J; Raithby, Paul R

2018-04-06

A ligand field molecular mechanics (LFMM) force field has been constructed for the spin states of [Fe(bpp) 2 ] 2+ (bpp=2,6-di(pyrazol-1-yl)pyridine) and related complexes. A new charge scheme is employed which interpolates between partial charges for neutral bpp and protonated [H 3 bpp] 3+ to achieve a target metal charge. The LFMM angular overlap model (AOM) parameters are fitted to fully ab initio d orbital energies. However, several AOM parameter sets are possible. The ambiguity is resolved by calculating the Jahn-Teller distortion mode for high spin, which indicates that in [Fe(bpp) 2 ] 2+ pyridine is a π-acceptor and pyrazole a weak π-donor. The alternative fit, assumed previously, where both ligands act as π-donors leads to an inconsistent distortion. LFMM optimisations in the presence of [BF 4 ] - or [PF 6 ] - anions are in good agreement with experiment and the model also correctly predicts the spin state energetics for 3-pyrazolyl substituents where the interactions are mainly steric. However, for 4-pyridyl or 4-pyrazolyl substituents, LFMM only treats the electrostatic contribution which, for the pyridyl substituents, generates a fair correlation with the spin crossover transition temperatures, T 1/2 , but in the reverse sense to the dominant electronic effect. Thus, LFMM generates its smallest spin state energy difference for the substituent with the highest T 1/2 . One parameter set for all substituted bpp ligands is insufficient and further LFMM development will be required. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Weakly dynamic dark energy via metric-scalar couplings with torsion

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

Sur, Sourav; Bhatia, Arshdeep Singh, E-mail: sourav.sur@gmail.com, E-mail: arshdeepsb@gmail.com

We study the dynamical aspects of dark energy in the context of a non-minimally coupled scalar field with curvature and torsion. Whereas the scalar field acts as the source of the trace mode of torsion, a suitable constraint on the torsion pseudo-trace provides a mass term for the scalar field in the effective action. In the equivalent scalar-tensor framework, we find explicit cosmological solutions representing dark energy in both Einstein and Jordan frames. We demand the dynamical evolution of the dark energy to be weak enough, so that the present-day values of the cosmological parameters could be estimated keeping themmore » within the confidence limits set for the standard LCDM model from recent observations. For such estimates, we examine the variations of the effective matter density and the dark energy equation of state parameters over different redshift ranges. In spite of being weakly dynamic, the dark energy component differs significantly from the cosmological constant, both in characteristics and features, for e.g. it interacts with the cosmological (dust) fluid in the Einstein frame, and crosses the phantom barrier in the Jordan frame. We also obtain the upper bounds on the torsion mode parameters and the lower bound on the effective Brans-Dicke parameter. The latter turns out to be fairly large, and in agreement with the local gravity constraints, which therefore come in support of our analysis.« less

Weakly dynamic dark energy via metric-scalar couplings with torsion

NASA Astrophysics Data System (ADS)

Sur, Sourav; Singh Bhatia, Arshdeep

2017-07-01

We study the dynamical aspects of dark energy in the context of a non-minimally coupled scalar field with curvature and torsion. Whereas the scalar field acts as the source of the trace mode of torsion, a suitable constraint on the torsion pseudo-trace provides a mass term for the scalar field in the effective action. In the equivalent scalar-tensor framework, we find explicit cosmological solutions representing dark energy in both Einstein and Jordan frames. We demand the dynamical evolution of the dark energy to be weak enough, so that the present-day values of the cosmological parameters could be estimated keeping them within the confidence limits set for the standard LCDM model from recent observations. For such estimates, we examine the variations of the effective matter density and the dark energy equation of state parameters over different redshift ranges. In spite of being weakly dynamic, the dark energy component differs significantly from the cosmological constant, both in characteristics and features, for e.g. it interacts with the cosmological (dust) fluid in the Einstein frame, and crosses the phantom barrier in the Jordan frame. We also obtain the upper bounds on the torsion mode parameters and the lower bound on the effective Brans-Dicke parameter. The latter turns out to be fairly large, and in agreement with the local gravity constraints, which therefore come in support of our analysis.

The STAR Data Reporting Guidelines for Clinical High Altitude Research.

PubMed

Brodmann Maeder, Monika; Brugger, Hermann; Pun, Matiram; Strapazzon, Giacomo; Dal Cappello, Tomas; Maggiorini, Marco; Hackett, Peter; Bärtsch, Peter; Swenson, Erik R; Zafren, Ken

2018-03-01

Brodmann Maeder, Monika, Hermann Brugger, Matiram Pun, Giacomo Strapazzon, Tomas Dal Cappello, Marco Maggiorini, Peter Hackett, Peter Baärtsch, Erik R. Swenson, Ken Zafren (STAR Core Group), and the STAR Delphi Expert Group. The STARdata reporting guidelines for clinical high altitude research. High AltMedBiol. 19:7-14, 2018. The goal of the STAR (STrengthening Altitude Research) initiative was to produce a uniform set of key elements for research and reporting in clinical high-altitude (HA) medicine. The STAR initiative was inspired by research on treatment of cardiac arrest, in which the establishment of the Utstein Style, a uniform data reporting protocol, substantially contributed to improving data reporting and subsequently the quality of scientific evidence. The STAR core group used the Delphi method, in which a group of experts reaches a consensus over multiple rounds using a formal method. We selected experts in the field of clinical HA medicine based on their scientific credentials and identified an initial set of parameters for evaluation by the experts. Of 51 experts in HA research who were identified initially, 21 experts completed both rounds. The experts identified 42 key parameters in 5 categories (setting, individual factors, acute mountain sickness and HA cerebral edema, HA pulmonary edema, and treatment) that were considered essential for research and reporting in clinical HA research. An additional 47 supplemental parameters were identified that should be reported depending on the nature of the research. The STAR initiative, using the Delphi method, identified a set of key parameters essential for research and reporting in clinical HA medicine.

Identifying differentially expressed genes in cancer patients using a non-parameter Ising model.

PubMed

Li, Xumeng; Feltus, Frank A; Sun, Xiaoqian; Wang, James Z; Luo, Feng

2011-10-01

Identification of genes and pathways involved in diseases and physiological conditions is a major task in systems biology. In this study, we developed a novel non-parameter Ising model to integrate protein-protein interaction network and microarray data for identifying differentially expressed (DE) genes. We also proposed a simulated annealing algorithm to find the optimal configuration of the Ising model. The Ising model was applied to two breast cancer microarray data sets. The results showed that more cancer-related DE sub-networks and genes were identified by the Ising model than those by the Markov random field model. Furthermore, cross-validation experiments showed that DE genes identified by Ising model can improve classification performance compared with DE genes identified by Markov random field model. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Study of magnetic perturbations on SEC vidicon tubes. [large space telescope

NASA Technical Reports Server (NTRS)

Long, D. C.; Zucchino, P.; Lowrance, J.

1973-01-01

A laboratory measurements program was conducted to determine the tolerances that must be imposed to achieve optimum performance from SEC-vidicon data sensors in the LST mission. These measurements along with other data were used to formulate recommendations regarding the necessary telemetry and remote control for the television data sensors when in orbit. The study encompassed the following tasks: (1) Conducted laboratory measurements of the perturbations which an external magnetic field produces on a magnetically focused, SEC-vidicon. Evaluated shielding approaches. (2) Experimentally evaluated the effects produced on overall performance by variations of the tube electrode potentials, and the focus, deflection and alignment fields. (3) Recommended the extent of ground control of camera parameters and camera parameter telemetry required for optimizing the performance of the television system in orbit. The experimental data are summarized in a set of graphs.

Field of first magnetic flux entry and pinning strength of superconductors for rf application measured with muon spin rotation

NASA Astrophysics Data System (ADS)

Junginger, T.; Abidi, S. H.; Maffett, R. D.; Buck, T.; Dehn, M. H.; Gheidi, S.; Kiefl, R.; Kolb, P.; Storey, D.; Thoeng, E.; Wasserman, W.; Laxdal, R. E.

2018-03-01

The performance of superconducting radiofrequency (SRF) cavities used for particle accelerators depends on two characteristic material parameters: field of first flux entry Hentry and pinning strength. The former sets the limit for the maximum achievable accelerating gradient, while the latter determines how efficiently flux can be expelled related to the maximum achievable quality factor. In this paper, a method based on muon spin rotation (μ SR ) is developed to probe these parameters on samples. It combines measurements from two different spectrometers, one being specifically built for these studies and samples of different geometries. It is found that annealing at 1400 °C virtually eliminates all pinning. Such an annealed substrate is ideally suited to measure Hentry of layered superconductors, which might enable accelerating gradients beyond bulk niobium technology.

An Optimization-based Framework to Learn Conditional Random Fields for Multi-label Classification

PubMed Central

Naeini, Mahdi Pakdaman; Batal, Iyad; Liu, Zitao; Hong, CharmGil; Hauskrecht, Milos

2015-01-01

This paper studies multi-label classification problem in which data instances are associated with multiple, possibly high-dimensional, label vectors. This problem is especially challenging when labels are dependent and one cannot decompose the problem into a set of independent classification problems. To address the problem and properly represent label dependencies we propose and study a pairwise conditional random Field (CRF) model. We develop a new approach for learning the structure and parameters of the CRF from data. The approach maximizes the pseudo likelihood of observed labels and relies on the fast proximal gradient descend for learning the structure and limited memory BFGS for learning the parameters of the model. Empirical results on several datasets show that our approach outperforms several multi-label classification baselines, including recently published state-of-the-art methods. PMID:25927015

A qualitative study of the complete set of solutions of the differential equation of motion of a test particle in the equatorial plane of the Kerr gravitational field

NASA Technical Reports Server (NTRS)

Montgomery, H. E.; Chan, F. K.

1973-01-01

A study is made of the mathematical solution of the differential equation of motion of a test particle in the equatorial plane of the Kerr gravitational field, using S (Schwarzschild-like) coordinates. A qualitative solution of this equation leads to the conclusion that there can only be 25 different types of orbits. For each value of a, the results are presented in a master diagram for which h and e are the parameters. A master diagram divides the h, e parameter space into regions such that at each point within one of these regions the types of admissible orbits are qualitatively the same. A pictorial representation of the physical orbits in the r, phi plane is also given.

Tight-Binding Study of Polarons in Two-Dimensional Systems: Implications for Organic Field-Effect Transistor Materials

NASA Astrophysics Data System (ADS)

Lei, Jie

2011-03-01

In order to understand the electronic and transport properties of organic field-effect transistor (FET) materials, we theoretically studied the polarons in two-dimensional systems using a tight-binding model with the Holstein type and Su--Schrieffer--Heeger type electron--lattice couplings. By numerical calculations, it was found that a carrier accepts four kinds of localization, which are named the point polaron, two-dimensional polaron, one-dimensional polaron, and the extended state. The degree of localization is sensitive to the following parameters in the model: the strength and type of electron--lattice couplings, and the signs and relative magnitudes of transfer integrals. When a parameter set for a single-crystal phase of pentacene is applied within the Holstein model, a considerably delocalized hole polaron is found, consistent with the bandlike transport mechanism.

Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface

PubMed Central

Abramyan, Tigran M.; Hyde-Volpe, David L.; Stuart, Steven J.; Latour, Robert A.

2017-01-01

The use of standard molecular dynamics simulation methods to predict the interactions of a protein with a material surface have the inherent limitations of lacking the ability to determine the most likely conformations and orientations of the adsorbed protein on the surface and to determine the level of convergence attained by the simulation. In addition, standard mixing rules are typically applied to combine the nonbonded force field parameters of the solution and solid phases the system to represent interfacial behavior without validation. As a means to circumvent these problems, the authors demonstrate the application of an efficient advanced sampling method (TIGER2A) for the simulation of the adsorption of hen egg-white lysozyme on a crystalline (110) high-density polyethylene surface plane. Simulations are conducted to generate a Boltzmann-weighted ensemble of sampled states using force field parameters that were validated to represent interfacial behavior for this system. The resulting ensembles of sampled states were then analyzed using an in-house-developed cluster analysis method to predict the most probable orientations and conformations of the protein on the surface based on the amount of sampling performed, from which free energy differences between the adsorbed states were able to be calculated. In addition, by conducting two independent sets of TIGER2A simulations combined with cluster analyses, the authors demonstrate a method to estimate the degree of convergence achieved for a given amount of sampling. The results from these simulations demonstrate that these methods enable the most probable orientations and conformations of an adsorbed protein to be predicted and that the use of our validated interfacial force field parameter set provides closer agreement to available experimental results compared to using standard CHARMM force field parameterization to represent molecular behavior at the interface. PMID:28514864

Global enhancement and structure formation of the magnetic field in spiral galaxies

NASA Astrophysics Data System (ADS)

Khoperskov, Sergey A.; Khrapov, Sergey S.

2018-01-01

In this paper we study numerically large-scale magnetic field evolution and its enhancement in gaseous disks of spiral galaxies. We consider a set of models with the various spiral pattern parameters and the initial magnetic field strength with taking into account gas self-gravity and cooling and heating processes. In agreement with previous studies we find out that galactic magnetic field is mostly aligned with gaseous structures, however small-scale gaseous structures (spurs and clumps) are more chaotic than the magnetic field structure. In spiral arms magnetic field often coexists with the gas distribution, in the inter-arm region we see filamentary magnetic field structure. These filaments connect several isolated gaseous clumps. Simulations reveal the presence of the small-scale irregularities of the magnetic field as well as the reversal of magnetic field at the outer edge of the large-scale spurs. We provide evidences that the magnetic field in the spiral arms has a stronger mean-field component, and there is a clear inverse correlation between gas density and plasma-beta parameter, compared to the rest of the disk with a more turbulent component of the field and an absence of correlation between gas density and plasma-beta. We show the mean field growth up to >3-10 μG in the cold gas during several rotation periods (>500-800 Myr), whereas ratio between azimuthal and radial field is equal to >4/1. We find an enhancement of random and ordered components of the magnetic field. Mean field strength increases by a factor of >1.5-2.5 for models with various spiral pattern parameters. Random magnetic field component can reach up to 25% from the total strength. By making an analysis of the time-dependent evolution of the radial Poynting flux, we point out that the magnetic field strength is enhanced more strongly at the galactic outskirts which is due to the radial transfer of magnetic energy by the spiral arms pushing the magnetic field outward. Our results also support the presence of sufficient conditions for the development of magnetorotational instability at distances >11 kpc after >300 Myr of evolution.

Combination Rules for Morse-Based van der Waals Force Fields.

PubMed

Yang, Li; Sun, Lei; Deng, Wei-Qiao

2018-02-15

In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

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.

Designing an optimum pulsed magnetic field by a resistance/self-inductance/capacitance discharge system and alignment of carbon nanotubes embedded in polypyrrole matrix

NASA Astrophysics Data System (ADS)

Kazemikia, Kaveh; Bonabi, Fahimeh; Asadpoorchallo, Ali; Shokrzadeh, Majid

2015-02-01

In this work, an optimized pulsed magnetic field production apparatus is designed based on a RLC (Resistance/Self-inductance/Capacitance) discharge circuit. An algorithm for designing an optimum magnetic coil is presented. The coil is designed to work at room temperature. With a minor physical reinforcement, the magnetic flux density can be set up to 12 Tesla with 2 ms duration time. In our design process, the magnitude and the length of the magnetic pulse are the desired parameters. The magnetic field magnitude in the RLC circuit is maximized on the basis of the optimal design of the coil. The variables which are used in the optimization process are wire diameter and the number of coil layers. The coil design ensures the critically damped response of the RLC circuit. The electrical, mechanical, and thermal constraints are applied to the design process. A locus of probable magnetic flux density values versus wire diameter and coil layer is provided to locate the optimum coil parameters. Another locus of magnetic flux density values versus capacitance and initial voltage of the RLC circuit is extracted to locate the optimum circuit parameters. Finally, the application of high magnetic fields on carbon nanotube-PolyPyrrole (CNT-PPy) nano-composite is presented. Scanning probe microscopy technique is used to observe the orientation of CNTs after exposure to a magnetic field. The result shows alignment of CNTs in a 10.3 Tesla, 1.5 ms magnetic pulse.

Theoretical branching ratios for the 5I7 to 5I7 levels of Ho(3+) in the garnets A3B2C3O12 (A = Y,La,Lu,Gd; B = Al,Lu,Sc,Ga; C = Al,Ga)

NASA Technical Reports Server (NTRS)

Filer, Elizabeth D.; Morrison, Clyde A.; Turner, Gregory A.; Barnes, Norman P.

1991-01-01

Results are reported from an experimental study investigating triply ionized holmium in 10 garnets using the point-change model to predict theoretical energy levels and temperature-dependent branching ratios for the 5I7 to 5I8 manifolds for temperatures between 50 and 400 K. Plots were made for the largest lines at 300 K. YScAG was plotted twice, once for each set of X-ray data available. Energy levels are predicted based on theoretical crystal-field parameters, and good agreement to experiment is found. It is suggested that the present set of theoretical crystal-field parameters provides good estimates of the energy levels for the other hosts on which there are no experimental optical data. X-ray and index-of-refraction data are used to evaluate the performance of 10 lasers via a quantum mechanical model to predict the position of the energy levels and the temperature-dependent branching rations of the 5I7 to 5I8 levels of holmium. The fractional population inversion required for threshold is also evaluated.

Experimental study and simulation of space charge stimulated discharge

NASA Astrophysics Data System (ADS)

Noskov, M. D.; Malinovski, A. S.; Cooke, C. M.; Wright, K. A.; Schwab, A. J.

2002-11-01

The electrical discharge of volume distributed space charge in poly(methylmethacrylate) (PMMA) has been investigated both experimentally and by computer simulation. The experimental space charge was implanted in dielectric samples by exposure to a monoenergetic electron beam of 3 MeV. Electrical breakdown through the implanted space charge region within the sample was initiated by a local electric field enhancement applied to the sample surface. A stochastic-deterministic dynamic model for electrical discharge was developed and used in a computer simulation of these breakdowns. The model employs stochastic rules to describe the physical growth of the discharge channels, and deterministic laws to describe the electric field, the charge, and energy dynamics within the discharge channels and the dielectric. Simulated spatial-temporal and current characteristics of the expanding discharge structure during physical growth are quantitatively compared with the experimental data to confirm the discharge model. It was found that a single fixed set of physically based dielectric parameter values was adequate to simulate the complete family of experimental space charge discharges in PMMA. It is proposed that such a set of parameters also provides a useful means to quantify the breakdown properties of other dielectrics.

Quantitative assessment of developmental levels in overarm throwing using wearable inertial sensing technology.

PubMed

Grimpampi, Eleni; Masci, Ilaria; Pesce, Caterina; Vannozzi, Giuseppe

2016-09-01

Motor proficiency in childhood has been recently recognised as a public health determinant, having a potential impact on the physical activity level and possible sedentary behaviour of the child later in life. Among fundamental motor skills, ballistic skills assessment based on in-field quantitative observations is progressively needed in the motor development community. The aim of this study was to propose an in-field quantitative approach to identify different developmental levels in overarm throwing. Fifty-eight children aged 5-10 years performed an overarm throwing task while wearing three inertial sensors located at the wrist, trunk and pelvis level and were then categorised using a developmental sequence of overarm throwing. A set of biomechanical parameters were defined and analysed using multivariate statistics to evaluate whether they can be used as developmental indicators. Trunk and pelvis angular velocities and time durations before the ball release showed increasing/decreasing trends with increasing developmental level. Significant differences between developmental level pairs were observed for selected biomechanical parameters. The results support the suitability and feasibility of objective developmental measures in ecological learning contexts, suggesting their potential supportiveness to motor learning experiences in educational and youth sports training settings.

Coherent Waves in Seismic Researches

NASA Astrophysics Data System (ADS)

Emanov, A.; Seleznev, V. S.

2013-05-01

Development of digital processing algorithms of seismic wave fields for the purpose of useful event picking to study environment and other objects is the basis for the establishment of new seismic techniques. In the submitted paper a fundamental property of seismic wave field coherence is used. The authors extended conception of coherence types of observed wave fields and devised a technique of coherent component selection from observed wave field. Time coherence and space coherence are widely known. In this paper conception "parameter coherence" has been added. The parameter by which wave field is coherent can be the most manifold. The reason is that the wave field is a multivariate process described by a set of parameters. Coherence in the first place means independence of linear connection in wave field of parameter. In seismic wave fields, recorded in confined space, in building-blocks and stratified mediums time coherent standing waves are formed. In prospecting seismology at observation systems with multiple overlapping head waves are coherent by parallel correlation course or, in other words, by one measurement on generalized plane of observation system. For detail prospecting seismology at observation systems with multiple overlapping on basis of coherence property by one measurement of area algorithms have been developed, permitting seismic records to be converted to head wave time sections which have neither reflected nor other types of waves. Conversion in time section is executed on any specified observation base. Energy storage of head waves relative to noise on basis of multiplicity of observation system is realized within area of head wave recording. Conversion on base below the area of wave tracking is performed with lack of signal/noise ratio relative to maximum of this ratio, fit to observation system. Construction of head wave time section and dynamic plots a basis of automatic processing have been developed, similar to CDP procedure in method of reflected waves. With use of developed algorithms of head wave conversion in time sections a work of studying of refracting boundaries in Siberia have been executed. Except for the research by method of refracting waves, the conversion of head waves in time sections, applied to seismograms of reflected wave method, allows to obtain information about refracting horizons in upper part of section in addition to reflecting horizons data. Recovery method of wave field coherent components is the basis of the engineering seismology on the level of accuracy and detail. In seismic microzoning resonance frequency of the upper part of section are determined on the basis of this method. Maps of oscillation amplification and result accuracy are constructed for each of the frequencies. The same method makes it possible to study standing wave field in buildings and constructions with high accuracy and detail, realizing diagnostics of their physical state on set of natural frequencies and form of self-oscillations, examined with high detail. The method of standing waves permits to estimate a seismic stability of structure on new accuracy level.

Maximally localized Wannier functions in LaMnO3 within PBE + U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites.

PubMed

Franchini, C; Kováčik, R; Marsman, M; Murthy, S Sathyanarayana; He, J; Ederer, C; Kresse, G

2012-06-13

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e(g) states of the prototypical Jahn-Teller magnetic perovskite LaMnO(3) at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e(g) tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise 'noninteracting' TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.

Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions.

PubMed

Trnka, Tomáš; Tvaroška, Igor; Koča, Jaroslav

2018-01-09

Computational studies of the reaction mechanisms of various enzymes are nowadays based almost exclusively on hybrid QM/MM models. Unfortunately, the success of this approach strongly depends on the selection of the QM region, and computational cost is a crucial limiting factor. An interesting alternative is offered by empirical reactive molecular force fields, especially the ReaxFF potential developed by van Duin and co-workers. However, even though an initial parametrization of ReaxFF for biomolecules already exists, it does not provide the desired level of accuracy. We have conducted a thorough refitting of the ReaxFF force field to improve the description of reaction energetics. To minimize the human effort required, we propose a fully automated approach to generate an extensive training set comprised of thousands of different geometries and molecular fragments starting from a few model molecules. Electrostatic parameters were optimized with QM electrostatic potentials as the main target quantity, avoiding excessive dependence on the choice of reference atomic charges and improving robustness and transferability. The remaining force field parameters were optimized using the VD-CMA-ES variant of the CMA-ES optimization algorithm. This method is able to optimize hundreds of parameters simultaneously with unprecedented speed and reliability. The resulting force field was validated on a real enzymatic system, ppGalNAcT2 glycosyltransferase. The new force field offers excellent qualitative agreement with the reference QM/MM reaction energy profile, matches the relative energies of intermediate and product minima almost exactly, and reduces the overestimation of transition state energies by 27-48% compared with the previous parametrization.

Superheavy dark matter through Higgs portal operators

NASA Astrophysics Data System (ADS)

Kolb, Edward W.; Long, Andrew J.

2017-11-01

The WIMPzilla hypothesis is that the dark matter is a super-weakly-interacting and superheavy particle. Conventionally, the WIMPzilla abundance is set by gravitational particle production during or at the end of inflation. In this study we allow the WIMPzilla to interact directly with Standard Model fields through the Higgs portal, and we calculate the thermal production (freeze-in) of WIMPzilla dark matter from the annihilation of Higgs boson pairs in the plasma. The two particle-physics model parameters are the WIMPzilla mass and the Higgs-WIMPzilla coupling. The two cosmological parameters are the reheating temperature and the expansion rate of the universe at the end of inflation. We delineate the regions of parameter space where either gravitational or thermal production is dominant, and within those regions we identify the parameters that predict the observed dark matter relic abundance. Allowing for thermal production opens up the parameter space, even for Planck-suppressed Higgs-WIMPzilla interactions.

Spatial buckling analysis of current-carrying nanowires in the presence of a longitudinal magnetic field accounting for both surface and nonlocal effects

NASA Astrophysics Data System (ADS)

Foroutan, Shahin; Haghshenas, Amin; Hashemian, Mohammad; Eftekhari, S. Ali; Toghraie, Davood

2018-03-01

In this paper, three-dimensional buckling behavior of nanowires was investigated based on Eringen's Nonlocal Elasticity Theory. The electric current-carrying nanowires were affected by a longitudinal magnetic field based upon the Lorentz force. The nanowires (NWs) were modeled based on Timoshenko beam theory and the Gurtin-Murdoch's surface elasticity theory. Generalized Differential Quadrature (GDQ) method was used to solve the governing equations of the NWs. Two sets of boundary conditions namely simple-simple and clamped-clamped were applied and the obtained results were discussed. Results demonstrated the effect of electric current, magnetic field, small-scale parameter, slenderness ratio, and nanowires diameter on the critical compressive buckling load of nanowires. As a key result, increasing the small-scale parameter decreased the critical load. By the same token, increasing the electric current, magnetic field, and slenderness ratio resulted in a decrease in the critical load. As the slenderness ratio increased, the effect of nonlocal theory decreased. In contrast, by expanding the NWs diameter, the nonlocal effect increased. Moreover, in the present article, the critical values of the magnetic field of strength and slenderness ratio were revealed, and the roles of the magnetic field, slenderness ratio, and NWs diameter on higher buckling loads were discussed.

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

PubMed

Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien

2018-05-08

We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.

Key parameters controlling the performance of catalytic motors

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

Esplandiu, Maria J.; Afshar Farniya, Ali; Reguera, David, E-mail: dreguera@ub.edu

2016-03-28

The development of autonomous micro/nanomotors driven by self-generated chemical gradients is a topic of high interest given their potential impact in medicine and environmental remediation. Although impressive functionalities of these devices have been demonstrated, a detailed understanding of the propulsion mechanism is still lacking. In this work, we perform a comprehensive numerical analysis of the key parameters governing the actuation of bimetallic catalytic micropumps. We show that the fluid motion is driven by self-generated electro-osmosis where the electric field originates by a proton current rather than by a lateral charge asymmetry inside the double layer. Hence, the surface potential andmore » the electric field are the key parameters for setting the pumping strength and directionality. The proton flux that generates the electric field stems from the proton gradient induced by the electrochemical reactions taken place at the pump. Surprisingly the electric field and consequently the fluid flow are mainly controlled by the ionic strength and not by the conductivity of the solution, as one could have expected. We have also analyzed the influence of the chemical fuel concentration, electrochemical reaction rates, and size of the metallic structures for an optimized pump performance. Our findings cast light on the complex chemomechanical actuation of catalytic motors and provide important clues for the search, design, and optimization of novel catalytic actuators.« less

Geometric properties-dependent neural synchrony modulated by extracellular subthreshold electric field

NASA Astrophysics Data System (ADS)

Wei, Xile; Si, Kaili; Yi, Guosheng; Wang, Jiang; Lu, Meili

2016-07-01

In this paper, we use a reduced two-compartment neuron model to investigate the interaction between extracellular subthreshold electric field and synchrony in small world networks. It is observed that network synchronization is closely related to the strength of electric field and geometric properties of the two-compartment model. Specifically, increasing the electric field induces a gradual improvement in network synchrony, while increasing the geometric factor results in an abrupt decrease in synchronization of network. In addition, increasing electric field can make the network become synchronous from asynchronous when the geometric parameter is set to a given value. Furthermore, it is demonstrated that network synchrony can also be affected by the firing frequency and dynamical bifurcation feature of single neuron. These results highlight the effect of weak field on network synchrony from the view of biophysical model, which may contribute to further understanding the effect of electric field on network activity.

Satellite radiothermovision of atmospheric mesoscale processes: case study of tropical cyclones

NASA Astrophysics Data System (ADS)

Ermakov, D. M.; Sharkov, E. A.; Chernushich, A. P.

2015-04-01

Satellite radiothermovision is a set of processing techniques applicable for multisource data of radiothermal monitoring of oceanatmosphere system, which allows creating dynamic description of mesoscale and synoptic atmospheric processes and estimating physically meaningful integral characteristics of the observed processes (like avdective flow of the latent heat through a given border). The approach is based on spatiotemporal interpolation of the satellite measurements which allows reconstructing the radiothermal fields (as well as the fields of geophysical parameters) of the ocean-atmosphere system at global scale with spatial resolution of about 0.125° and temporal resolution of 1.5 hour. The accuracy of spatiotemporal interpolation was estimated by direct comparison of interpolated data with the data of independent asynchronous measurements and was shown to correspond to the best achievable as reported in literature (for total precipitable water fields the accuracy is about 0.8 mm). The advantages of the implemented interpolation scheme are: closure under input radiothermal data, homogeneity in time scale (all data are interpolated through the same time intervals), automatic estimation of both the intermediate states of scalar field of the studied geophysical parameter and of vector field of effective velocity of advection (horizontal movements). Using this pair of fields one can calculate the flow of a given geophysical quantity though any given border. For example, in case of total precipitable water field, this flow (under proper calibration) has the meaning of latent heat advective flux. This opportunity was used to evaluate the latent heat flux though a set of circular contours, enclosing a tropical cyclone and drifting with it during its evolution. A remarkable interrelation was observed between the calculated magnitude and sign of advective latent flux and the intensity of a tropical cyclone. This interrelation is demonstrated in several examples of hurricanes and tropical cyclones of August, 2000, and typhoons of November, 2013, including super typhoon Haiyan.

Hall effects on unsteady MHD reactive flow of second grade fluid through porous medium in a rotating parallel plate channel

NASA Astrophysics Data System (ADS)

Krishna, M. Veera; Swarnalathamma, B. V.

2017-07-01

We considered the transient MHD flow of a reactive second grade fluid through porous medium between two infinitely long horizontal parallel plates when one of the plate is set into uniform accelerated motion in the presence of a uniform transverse magnetic field under Arrhenius reaction rate. The governing equations are solved by Laplace transform technique. The effects of the pertinent parameters on the velocity, temperature are discussed in detail. The shear stress and Nusselt number at the plates are also obtained analytically and computationally discussed with reference to governing parameters.

Light and compressed gluinos at the LHC via string theory.

PubMed

AbdusSalam, S S

2017-01-01

In this article, we show that making global fits of string theory model parameters to data is an interesting mechanism for probing, mapping and forecasting connections of the theory to real world physics. We considered a large volume scenario (LVS) with D3-brane matter fields and supersymmetry breaking. A global fit of the parameters to low-energy data shows that the set of LVS models are associated with light gluinos which are quasi-degenerate with the neutralinos and charginos they can promptly decay into, and thus they are possibly hidden to current LHC gluino search strategies.

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

NASA Technical Reports Server (NTRS)

Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.

1986-01-01

Spectroscopic parameters are accurately determined for the alkali and alkaline-earth monofluorides and monochlorides by means of ab initio self-consistent field and correlated wave function calculations. Numerical Hartree-Fock calculations are performed on selected systems to ensure that the extended Slater basis sets employed are near the Hartree-Fock limit. Since the bonding is predominantly electrostatic in origin, a strong correlation exists between the dissociation energy (to ions) and the spectroscopic parameter r(e). By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials.

Population Synthesis of Radio and Y-ray Millisecond Pulsars Using Markov Chain Monte Carlo

NASA Astrophysics Data System (ADS)

Gonthier, Peter L.; Billman, C.; Harding, A. K.

2013-04-01

We present preliminary results of a new population synthesis of millisecond pulsars (MSP) from the Galactic disk using Markov Chain Monte Carlo techniques to better understand the model parameter space. We include empirical radio and γ-ray luminosity models that are dependent on the pulsar period and period derivative with freely varying exponents. The magnitudes of the model luminosities are adjusted to reproduce the number of MSPs detected by a group of ten radio surveys and by Fermi, predicting the MSP birth rate in the Galaxy. We follow a similar set of assumptions that we have used in previous, more constrained Monte Carlo simulations. The parameters associated with the birth distributions such as those for the accretion rate, magnetic field and period distributions are also free to vary. With the large set of free parameters, we employ Markov Chain Monte Carlo simulations to explore the large and small worlds of the parameter space. We present preliminary comparisons of the simulated and detected distributions of radio and γ-ray pulsar characteristics. We express our gratitude for the generous support of the National Science Foundation (REU and RUI), Fermi Guest Investigator Program and the NASA Astrophysics Theory and Fundamental Program.

Model of head-neck joint fast movements in the frontal plane.

PubMed

Pedrocchi, A; Ferrigno, G

2004-06-01

The objective of this work is to develop a model representing the physiological systems driving fast head movements in frontal plane. All the contributions occurring mechanically in the head movement are considered: damping, stiffness, physiological limit of range of motion, gravitational field, and muscular torques due to voluntary activation as well as to stretch reflex depending on fusal afferences. Model parameters are partly derived from the literature, when possible, whereas undetermined block parameters are determined by optimising the model output, fitting to real kinematics data acquired by a motion capture system in specific experimental set-ups. The optimisation for parameter identification is performed by genetic algorithms. Results show that the model represents very well fast head movements in the whole range of inclination in the frontal plane. Such a model could be proposed as a tool for transforming kinematics data on head movements in 'neural equivalent data', especially for assessing head control disease and properly planning the rehabilitation process. In addition, the use of genetic algorithms seems to fit well the problem of parameter identification, allowing for the use of a very simple experimental set-up and granting model robustness.

Finite Element Solution of Unsteady Mixed Convection Flow of Micropolar Fluid over a Porous Shrinking Sheet

PubMed Central

Gupta, Diksha; Singh, Bani

2014-01-01

The objective of this investigation is to analyze the effect of unsteadiness on the mixed convection boundary layer flow of micropolar fluid over a permeable shrinking sheet in the presence of viscous dissipation. At the sheet a variable distribution of suction is assumed. The unsteadiness in the flow and temperature fields is caused by the time dependence of the shrinking velocity and surface temperature. With the aid of similarity transformations, the governing partial differential equations are transformed into a set of nonlinear ordinary differential equations, which are solved numerically, using variational finite element method. The influence of important physical parameters, namely, suction parameter, unsteadiness parameter, buoyancy parameter and Eckert number on the velocity, microrotation, and temperature functions is investigated and analyzed with the help of their graphical representations. Additionally skin friction and the rate of heat transfer have also been computed. Under special conditions, an exact solution for the flow velocity is compared with the numerical results obtained by finite element method. An excellent agreement is observed for the two sets of solutions. Furthermore, to verify the convergence of numerical results, calculations are conducted with increasing number of elements. PMID:24672310

Experiments on Adaptive Self-Tuning of Seismic Signal Detector Parameters

NASA Astrophysics Data System (ADS)

Knox, H. A.; Draelos, T.; Young, C. J.; Chael, E. P.; Peterson, M. G.; Lawry, B.; Phillips-Alonge, K. E.; Balch, R. S.; Ziegler, A.

2016-12-01

Scientific applications, including underground nuclear test monitoring and microseismic monitoring can benefit enormously from data-driven dynamic algorithms for tuning seismic and infrasound signal detection parameters since continuous streams are producing waveform archives on the order of 1TB per month. Tuning is a challenge because there are a large number of data processing parameters that interact in complex ways, and because the underlying populating of true signal detections is generally unknown. The largely manual process of identifying effective parameters, often performed only over a subset of stations over a short time period, is painstaking and does not guarantee that the resulting controls are the optimal configuration settings. We present improvements to an Adaptive Self-Tuning algorithm for continuously adjusting detection parameters based on consistency with neighboring sensors. Results are shown for 1) data from a very dense network ( 120 stations, 10 km radius) deployed during 2008 on Erebus Volcano, Antarctica, and 2) data from a continuous downhole seismic array in the Farnsworth Field, an oil field in Northern Texas that hosts an ongoing carbon capture, utilization, and storage project. Performance is assessed in terms of missed detections and false detections relative to human analyst detections, simulated waveforms where ground-truth detections exist and visual inspection.

Correlation between isotopic and meteorological parameters in Italian wines: a local-scale approach.

PubMed

Aghemo, Costanza; Albertino, Andrea; Gobetto, Roberto; Spanna, Federico

2011-08-30

Since the beginning of the 1980s deuterium nuclear magnetic resonance and carbon-13 mass spectrometry have proved to be reliable techniques for detecting adulteration and for classifying natural products by their geographic origin. Scientific literature has so far mainly focused on data acquired at regional level where isotopic parameters are correlated to climatic mean data relative to large territories. Nebbiolo and Barbera wine samples of various vintages and from different areas within the Piedmont region (northern Italy) were analysed using SNIF-NMR and GC-C-IRMS and a large set of meteorological parameters were recorded by means of weather stations placed in fields where the grapes were grown. Correlations between isotopic ((2)H and (13)C) data and several climatic parameters at a local level (mean temperature, total rainfall, mean humidity and thermal sums) were attempted and some linear correlations were found. Mean temperature and total rainfall were found to be correlated to isotopic ((2)H and (13)C) abundance in linear direct and inverse proportions respectively. Lower or no correlations between deuterium and carbon-13 abundances and other meteorological parameters such as mean humidity and thermal sums were found. Moreover, wines produced from different grape varieties in the same grape field showed significantly different isotopic values. Copyright © 2011 Society of Chemical Industry.

3D QSAR based design of novel oxindole derivative as 5HT7 inhibitors.

PubMed

Chitta, Aparna; Sivan, Sree Kanth; Manga, Vijjulatha

2014-06-01

To understand the structural requirements of 5-hydroxytryptamine (5HT7) receptor inhibitors and to design new ligands against 5HT7 receptor with enhanced inhibitory potency, a three-dimensional quantitative structure-activity relationship study with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a data set of 56 molecules consisting of oxindole, tetrahydronaphthalene, aryl ketone substituted arylpiperazinealkylamide derivatives was performed. Derived model showed good statistical reliability in terms of predicting 5HT7 inhibitory activity of the molecules, based on molecular property fields like steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor fields. This is evident from statistical parameters like conventional r2 and a cross validated (q2) values of 0.985, 0.743 for CoMFA and 0.970, 0.608 for CoMSIA, respectively. Predictive ability of the models to determine 5HT7 antagonistic activity is validated using a test set of 16 molecules that were not included in the training set. Predictive r2 obtained for the test set was 0.560 and 0.619 for CoMFA and CoMSIA, respectively. Steric, electrostatic fields majorly contributed toward activity which forms the basis for design of new molecules. Absorption, distribution, metabolism and elimination (ADME) calculation using QikProp 2.5 (Schrodinger 2010, Portland, OR) reveals that the molecules confer to Lipinski's rule of five in majority of the cases.

A Resonantly Excited Disk-Oscillation Model of High-Frequency QPOs of Microquasars

NASA Astrophysics Data System (ADS)

Kato, Shoji

2012-12-01

A possible model of twin high-frequency QPOs (HF QPOs) of microquasars is examined. The disk is assumed to have global magnetic fields and to be deformed with a two-armed pattern. In this deformed disk, a set of a two-armed (m = 2) vertical p-mode oscillation and an axisymmetric (m = 0) g-mode oscillation is considered. They resonantly interact through the disk deformation when their frequencies are the same. This resonant interaction amplifies the set of the above oscillations in the case where these two oscillations have wave energies of opposite signs. These oscillations are assumed to be excited most efficiently in the case where the radial group velocities of these two waves vanish at the same place. The above set of oscillations is not unique, depending on the node number n, of oscillations in the vertical direction. We consider that the basic two sets of oscillations correspond to the twin QPOs. The frequencies of these oscillations depend on the disk parameters, such as the strength of the magnetic fields. For observational mass ranges of GRS 1915+ 105, GRO J1655-40, XTE J1550-564, and HEAO H1743-322, the spins of these sources are estimated. High spins of these sources can be described if the disks have weak poloidal magnetic fields as well as toroidal magnetic fields of moderate strength. In this model the 3:2 frequency ratio of high-frequency QPOs is not related to their excitation, but occurs by chance.

Anisotropic power-law inflation for a conformal-violating Maxwell model

NASA Astrophysics Data System (ADS)

Do, Tuan Q.; Kao, W. F.

2018-05-01

A set of power-law solutions of a conformal-violating Maxwell model with a non-standard scalar-vector coupling will be shown in this paper. In particular, we are interested in a coupling term of the form X^{2n} F^{μ ν }F_{μ ν } with X denoting the kinetic term of the scalar field. Stability analysis indicates that the new set of anisotropic power-law solutions is unstable during the inflationary phase. The result is consistent with the cosmic no-hair conjecture. We show, however, that a set of stable slowly expanding solutions does exist for a small range of parameters λ and n. Hence a small anisotropy can survive during the slowly expanding phase.

The structure and dynamics of tornado-like vortices

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

Nolan, D.S.; Farrell, B.F.

The structure and dynamics of axisymmetric tornado-like vortices are explored with a numerical model of axisymmetric incompressible flow based on recently developed numerical methods. The model is first shown to compare favorably with previous results and is then used to study the effects of varying the major parameters controlling the vortex: the strength of the convective forcing, the strength of the rotational forcing, and the magnitude of the model eddy viscosity. Dimensional analysis of the model problem indicates that the results must depend on only two dimensionless parameters. The natural choices for these two parameters are a convective Reynolds numbermore » (based on the velocity scale associated with the convective forcing) and a parameter analogous to the swirl ratio in laboratory models. However, by examining sets of simulations with different model parameters it is found that a dimensionless parameter known as the vortex Reynolds number, which is the ratio of the far-field circulation to the eddy viscosity, is more effective than the convention swirl ratio for predicting the structure of the vortex. The parameter space defined by the choices for model parameters is further explored with large sets of numerical simulations. For much of this parameter space it is confirmed that the vortex structure and time-dependent behavior depend strongly on the vortex Reynolds number and only weakly on the convective Reynolds number. The authors also find that for higher convective Reynolds numbers, the maximum possible wind speed increases, and the rotational forcing necessary to achieve that wind speed decreases. Physical reasoning is used to explain this behavior, and implications for tornado dynamics are discussed.« less

Parameterizations for ensemble Kalman inversion

NASA Astrophysics Data System (ADS)

Chada, Neil K.; Iglesias, Marco A.; Roininen, Lassi; Stuart, Andrew M.

2018-05-01

The use of ensemble methods to solve inverse problems is attractive because it is a derivative-free methodology which is also well-adapted to parallelization. In its basic iterative form the method produces an ensemble of solutions which lie in the linear span of the initial ensemble. Choice of the parameterization of the unknown field is thus a key component of the success of the method. We demonstrate how both geometric ideas and hierarchical ideas can be used to design effective parameterizations for a number of applied inverse problems arising in electrical impedance tomography, groundwater flow and source inversion. In particular we show how geometric ideas, including the level set method, can be used to reconstruct piecewise continuous fields, and we show how hierarchical methods can be used to learn key parameters in continuous fields, such as length-scales, resulting in improved reconstructions. Geometric and hierarchical ideas are combined in the level set method to find piecewise constant reconstructions with interfaces of unknown topology.

Hydrogeology of well-field areas near Tampa, Florida; Phase I, development and documentation of a two-dimensional finite-difference model for simulation of steady-state ground-water flow

USGS Publications Warehouse

Hutchinson, C.B.; Johnson, Dale M.; Gerhart, James M.

1981-01-01

A two-dimensional finite-difference model was developed for simulation of steady-state ground-water flow in the Floridan aquifer throughout a 932-square-mile area, which contains nine municipal well fields. The overlying surficial aquifer contains a constant-head water table and is coupled to the Floridan aquifer by a leakage term that represents flow through a confining layer separating the two aquifers. Under the steady-state condition, all storage terms are set to zero. Utilization of the head-controlled flux condition allows head and flow to vary at the model-grid boundaries. Procedures are described to calibrate the model, test its sensitivity to input-parameter errors, and verify its accuracy for predictive purposes. Also included are attachments that describe setting up and running the model. An example model-interrogation run shows anticipated drawdowns that should result from pumping at the newly constructed Cross Bar Ranch and Morris Bridge well fields. (USGS)

[Parameters of cardiac muscle repolarization on the electrocardiogram when changing anatomical and electric position of the heart].

PubMed

Chaĭkovskiĭ, I A; Baum, O V; Popov, L A; Voloshin, V I; Budnik, N N; Frolov, Iu A; Kovalenko, A S

2014-01-01

While discussing the diagnostic value of the single channel electrocardiogram a set of theoretical considerations emerges inevitably, one of the most important among them is the question about dependence of the electrocardiogram parameters from the direction of electrical axis of heart. In other words, changes in what of electrocardiogram parameters are in fact liable to reflect pathological processes in myocardium, and what ones are determined by extracardiac factors, primarily by anatomic characteristics of patients. It is arguable that while analyzing electrocardiogram it is necessary to orient to such physiologically based informative indexes as ST segment displacement. Also, symmetry of the T wave shape is an important parameter which is independent of patients anatomic features. The results obtained are of interest for theoretical and applied aspects of the biophysics of the cardiac electric field.

Synthesis and operation of an FFT-decoupled fixed-order reversed-field pinch plasma control system based on identification data

NASA Astrophysics Data System (ADS)

Olofsson, K. Erik J.; Brunsell, Per R.; Witrant, Emmanuel; Drake, James R.

2010-10-01

Recent developments and applications of system identification methods for the reversed-field pinch (RFP) machine EXTRAP T2R have yielded plasma response parameters for decoupled dynamics. These data sets are fundamental for a real-time implementable fast Fourier transform (FFT) decoupled discrete-time fixed-order strongly stabilizing synthesis as described in this work. Robustness is assessed over the data set by bootstrap calculation of the sensitivity transfer function worst-case H_{\\infty} -gain distribution. Output tracking and magnetohydrodynamic mode m = 1 tracking are considered in the same framework simply as two distinct weighted traces of a performance channel output-covariance matrix as derived from the closed-loop discrete-time Lyapunov equation. The behaviour of the resulting multivariable controller is investigated with dedicated T2R experiments.

SU-E-T-361: Energy Dependent Radiation/light-Field Misalignment On Truebeam Linear Accelerator

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

Sperling, N; Tanny, S; Parsai, E

2015-06-15

Purpose: Verifying the co-incidence of the radiation and light field is recommended by TG-142 for monthly and annual checks. On a digital accelerator, it is simple to verify that beam steering settings are consistent with accepted and commissioned values. This fact should allow for physicists to verify radiation-light-field co-incidence for a single energy and accept that Result for all energies. We present a case where the radiation isocenter deviated for a single energy without any apparent modification to the beam steering parameters. Methods: The radiation isocenter was determined using multiple Methods: Gafchromic film, a BB test, and radiation profiles measuredmore » with a diode. Light-field borders were marked on Gafchromic film and then irradiated for all photon energies. Images of acceptance films were compared with films taken four months later. A phantom with a radio-opaque BB was aligned to isocenter using the light-field and imaged using the EPID for all photon energies. An unshielded diode was aligned using the crosshairs and then beam profiles of multiple field sizes were obtained. Field centers were determined using Omni-Pro v7.4 software, and compared to similar scans taken during commissioning. Beam steering parameter files were checked against backups to determine that the steering parameters were unchanged. Results: There were no differences between the configuration files from acceptance. All three tests demonstrated that a single energy had deviated from accepted values by 0.8 mm in the inline direction. The other two energies remained consistent with previous measurements. The deviated energy was re-steered to be within our clinical tolerance. Conclusions: Our study demonstrates that radiation-light-field coincidence is an energy dependent effect for modern linacs. We recommend that radiation-light-field coincidence be verified for all energies on a monthly basis, particularly for modes used to treat small fields, as these may drift without influencing results from other tests.« less

Hierarchical Order Parameters for Macromolecular Assembly Simulations I: Construction and Dynamical Properties of Order Parameters

PubMed Central

Singharoy, Abhishek; Sereda, Yuriy

2012-01-01

Macromolecular assemblies often display a hierarchical organization of macromolecules or their sub-assemblies. To model this, we have formulated a space warping method that enables capturing overall macromolecular structure and dynamics via a set of coarse-grained order parameters (OPs). This article is the first of two describing the construction and computational implementation of an additional class of OPs that has built into them the hierarchical architecture of macromolecular assemblies. To accomplish this, first, the system is divided into subsystems, each of which is described via a representative set of OPs. Then, a global set of variables is constructed from these subsystem-centered OPs to capture overall system organization. Dynamical properties of the resulting OPs are compared to those of our previous nonhierarchical ones, and implied conceptual and computational advantages are discussed for a 100ns, 2 million atom solvated Human Papillomavirus-like particle simulation. In the second article, the hierarchical OPs are shown to enable a multiscale analysis that starts with the N-atom Liouville equation and yields rigorous Langevin equations of stochastic OP dynamics. The latter is demonstrated via a force-field based simulation algorithm that probes key structural transition pathways, simultaneously accounting for all-atom details and overall structure. PMID:22661911

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.

PubMed

Verstraelen, Toon; Van Speybroeck, Veronique; Waroquier, Michel

2009-07-28

An extensive benchmark of the electronegativity equalization method (EEM) and the split charge equilibration (SQE) model on a very diverse set of organic molecules is presented. These models efficiently compute atomic partial charges and are used in the development of polarizable force fields. The predicted partial charges that depend on empirical parameters are calibrated to reproduce results from quantum mechanical calculations. Recently, SQE is presented as an extension of the EEM to obtain the correct size dependence of the molecular polarizability. In this work, 12 parametrization protocols are applied to each model and the optimal parameters are benchmarked systematically. The training data for the empirical parameters comprise of MP2/Aug-CC-pVDZ calculations on 500 organic molecules containing the elements H, C, N, O, F, S, Cl, and Br. These molecules have been selected by an ingenious and autonomous protocol from an initial set of almost 500,000 small organic molecules. It is clear that the SQE model outperforms the EEM in all benchmark assessments. When using Hirshfeld-I charges for the calibration, the SQE model optimally reproduces the molecular electrostatic potential from the ab initio calculations. Applications on chain molecules, i.e., alkanes, alkenes, and alpha alanine helices, confirm that the EEM gives rise to a divergent behavior for the polarizability, while the SQE model shows the correct trends. We conclude that the SQE model is an essential component of a polarizable force field, showing several advantages over the original EEM.

Ensemble Forecasting of Coronal Mass Ejections Using the WSA-ENLIL with CONED Model

NASA Technical Reports Server (NTRS)

Emmons, D.; Acebal, A.; Pulkkinen, A.; Taktakishvili, A.; MacNeice, P.; Odstricil, D.

2013-01-01

The combination of the Wang-Sheeley-Arge (WSA) coronal model, ENLIL heliospherical model version 2.7, and CONED Model version 1.3 (WSA-ENLIL with CONED Model) was employed to form ensemble forecasts for 15 halo coronal mass ejections (halo CMEs). The input parameter distributions were formed from 100 sets of CME cone parameters derived from the CONED Model. The CONED Model used image processing along with the bootstrap approach to automatically calculate cone parameter distributions from SOHO/LASCO imagery based on techniques described by Pulkkinen et al. (2010). The input parameter distributions were used as input to WSA-ENLIL to calculate the temporal evolution of the CMEs, which were analyzed to determine the propagation times to the L1 Lagrangian point and the maximum Kp indices due to the impact of the CMEs on the Earth's magnetosphere. The Newell et al. (2007) Kp index formula was employed to calculate the maximum Kp indices based on the predicted solar wind parameters near Earth assuming two magnetic field orientations: a completely southward magnetic field and a uniformly distributed clock-angle in the Newell et al. (2007) Kp index formula. The forecasts for 5 of the 15 events had accuracy such that the actual propagation time was within the ensemble average plus or minus one standard deviation. Using the completely southward magnetic field assumption, 10 of the 15 events contained the actual maximum Kp index within the range of the ensemble forecast, compared to 9 of the 15 events when using a uniformly distributed clock angle.

The Kormendy relation of galaxies in the Frontier Fields clusters: Abell S1063 and MACS J1149.5+2223

NASA Astrophysics Data System (ADS)

Tortorelli, Luca; Mercurio, Amata; Paolillo, Maurizio; Rosati, Piero; Gargiulo, Adriana; Gobat, Raphael; Balestra, Italo; Caminha, G. B.; Annunziatella, Marianna; Grillo, Claudio; Lombardi, Marco; Nonino, Mario; Rettura, Alessandro; Sartoris, Barbara; Strazzullo, Veronica

2018-06-01

We analyse the Kormendy relations (KRs) of the two Frontier Fields clusters, Abell S1063, at z = 0.348, and MACS J1149.5+2223, at z = 0.542, exploiting very deep Hubble Space Telescope photometry and Very Large Telescope (VLT)/Multi Unit Spectroscopic Explorer (MUSE) integral field spectroscopy. With this novel data set, we are able to investigate how the KR parameters depend on the cluster galaxy sample selection and how this affects studies of galaxy evolution based on the KR. We define and compare four different galaxy samples according to (a) Sérsic indices: early-type (`ETG'), (b) visual inspection: `ellipticals', (c) colours: `red', (d) spectral properties: `passive'. The classification is performed for a complete sample of galaxies with mF814W ≤ 22.5 ABmag (M* ≳ 1010.0 M⊙). To derive robust galaxy structural parameters, we use two methods: (1) an iterative estimate of structural parameters using images of increasing size, in order to deal with closely separated galaxies and (2) different background estimations, to deal with the intracluster light contamination. The comparison between the KRs obtained from the different samples suggests that the sample selection could affect the estimate of the best-fitting KR parameters. The KR built with ETGs is fully consistent with the one obtained for ellipticals and passive. On the other hand, the KR slope built on the red sample is only marginally consistent with those obtained with the other samples. We also release the photometric catalogue with structural parameters for the galaxies included in the present analysis.

Effects of a Guide Field on the Larmor Electric Field and Upstream Electron Temperature Anisotropy in Collisionless Asymmetric Magnetic Reconnection

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

Ek-In, Surapat; Ruffolo, David; Malakit, Kittipat

We perform the first study of the properties of the Larmor electric field (LEF) in collisionless asymmetric magnetic reconnection in the presence of an out-of-plane (guide) magnetic field for different sets of representative upstream parameters at Earth’s dayside magnetopause with an ion temperature greater than the electron temperature (the ion-to-electron temperature ratio fixed at 2) using two-dimensional particle-in-cell simulations. We show that the LEF does persist in the presence of a guide field. We study how the LEF thickness and strength change as a function of guide field and the magnetospheric temperature and reconnecting magnetic field strength. We find thatmore » the thickness of the LEF structure decreases, while its magnitude increases when a guide field is added to the reconnecting magnetic field. The added guide field makes the Larmor radius smaller, so the scaling with the magnetospheric ion Larmor radius is similar to that reported for the case without a guide field. Note, however, that the physics causing the LEF is not well understood, so future work in other parameter regimes is needed to fully predict the LEF for arbitrary conditions. We also find that a previously reported upstream electron temperature anisotropy arises in the vicinity of the LEF region both with and without a guide field. We argue that the generation of the anisotropy is linked to the existence of the LEF. The LEF can be used in combination with the electron temperature anisotropy as a signature to effectively identify dayside reconnection sites in observations.« less

Constructing a polynomial whose nodal set is the three-twist knot 52

NASA Astrophysics Data System (ADS)

Dennis, Mark R.; Bode, Benjamin

2017-06-01

We describe a procedure that creates an explicit complex-valued polynomial function of three-dimensional space, whose nodal lines are the three-twist knot 52. The construction generalizes a similar approach for lemniscate knots: a braid representation is engineered from finite Fourier series and then considered as the nodal set of a certain complex polynomial which depends on an additional parameter. For sufficiently small values of this parameter, the nodal lines form the three-twist knot. Further mathematical properties of this map are explored, including the relationship of the phase critical points with the Morse-Novikov number, which is nonzero as this knot is not fibred. We also find analogous functions for other simple knots and links. The particular function we find, and the general procedure, should be useful for designing knotted fields of particular knot types in various physical systems.

Aluminum binding by humus

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

Benedetti, M.F.; Hiemstra, T.; Riemsdijk, W. van

The need for qualitative and quantitative description of the chemical speciation of Al, in particular and other metal ions in general, is stressed by the increased mobilization of metal ions in water and soils due to acid rain deposition. In this paper we present new data of Al binding to two humic acids. These new data sets and the some previously published data will be analyzed with the NICA-Donnan model using one set of parameters to describe the Al binding to the different humic substances. Once the experimental data is described with the NICA-Donnan approach, we will show the effectmore » of Ca on Al binding and surface speciation as well as the effect of Al on the charge of the humic particles. The parameters derived from the laboratory experiments will be used to describe the variation of the field based Al partition coefficient.« less

Nonlinear vibration analysis of an eccentric rotor with unbalance magnetic pull

NASA Astrophysics Data System (ADS)

Song, Z.; Ma, Z.

2010-08-01

The unbalance magnetic pull of an eccentric water turbine generator set rotor has important influence on its vibration. The magnetic stiffness matrix is introduced to express the energy of the air gap magnetic field. Two vibration models are constructed through the Lagrange Equation. The difference of the two models is the boundary supporting conditions: one is rigid support and the other is elastic support through bearing. The influence of the magnetic stiffness and the elastic support on the critical speed of the rotor is studied using the Liapunov nonlinear vibration theory. The vibration amplitude of the rotor is calculated taking the magnetic stiffness and level eccentricity force into account. The sensitivity of the magnetic, mechanical and bearing parameters to the critical speed is analyzed. Some conclusions may be benefit to the study the dynamic characters of the generator set shaft system which concludes all the magnetic, mechanical and hydraulic parameters.

REGIONAL-SCALE WIND FIELD CLASSIFICATION EMPLOYING CLUSTER ANALYSIS

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

Glascoe, L G; Glaser, R E; Chin, H S

2004-06-17

The classification of time-varying multivariate regional-scale wind fields at a specific location can assist event planning as well as consequence and risk analysis. Further, wind field classification involves data transformation and inference techniques that effectively characterize stochastic wind field variation. Such a classification scheme is potentially useful for addressing overall atmospheric transport uncertainty and meteorological parameter sensitivity issues. Different methods to classify wind fields over a location include the principal component analysis of wind data (e.g., Hardy and Walton, 1978) and the use of cluster analysis for wind data (e.g., Green et al., 1992; Kaufmann and Weber, 1996). The goalmore » of this study is to use a clustering method to classify the winds of a gridded data set, i.e, from meteorological simulations generated by a forecast model.« less

ELF field in the proximity of complex power line configuration measurement procedures.

PubMed

Benes, M; Comelli, M; Villalta, R

2006-01-01

The issue of how to measure magnetic induction fields generated by various power line configurations, when there are several power lines that run across the same exposure area, has become a matter of interest and study within the Regional Environment Protection Agency of Friuli Venezia Giulia. In classifying the various power line typologies the definition of double circuit line was given: in this instance the magnetic field is determined by knowing the electrical and geometric parameters of the line. In the case of independent lines instead, the field is undetermined. It is therefore pointed out how, in the latter case, extracting previsional information from a set of measurements of the magnetic field alone is impossible. Making measurements throughout the territory of service has in several cases offered the opportunity to define standard operational procedures.

Interplanetary magnetic field over two solar cycles and out to 20 AU

NASA Technical Reports Server (NTRS)

Smith, J. E.

1989-01-01

Interplanetary field measurements are now available from Pioneer and Voyager at large distances and from various spacecraft in the inner solar system. These multiple observations at different locations have proven indispensable in separating temporal from spatial dependences. The data set has revealed a number of characteristic solar cycle variations including changes in field strength and the inclination of the heliospheric current sheet responsible for magnetic sectors. Spatial gradients in the field parameters out to 20 AU have been compared with the Parker Model including the spiral angle, the north-south field component and the magnitude. As a result of planetary encounters, Pioneer and the Voyagers are traveling outward at significantly different latitudes making it possible to investigate latitudinal, as well as radial, dependences. Effects associated with the pick-up of interstellar ions are being sought.

Optimum data weighting and error calibration for estimation of gravitational parameters

NASA Technical Reports Server (NTRS)

Lerch, Francis J.

1989-01-01

A new technique was developed for the weighting of data from satellite tracking systems in order to obtain an optimum least-squares solution and an error calibration for the solution parameters. Data sets from optical, electronic, and laser systems on 17 satellites in GEM-T1 Goddard Earth Model-T1 (GEM-T1) were employed toward application of this technique for gravity field parameters. Also GEM-T2 (31 satellites) was recently computed as a direct application of the method and is summarized. The method employs subset solutions of the data associated with the complete solution to agree with their error estimates. With the adjusted weights the process provides for an automatic calibration of the error estimates for the solution parameters. The data weights derived are generally much smaller than corresponding weights obtained from nominal values of observation accuracy or residuals. Independent tests show significant improvement for solutions with optimal weighting. The technique is general and may be applied to orbit parameters, station coordinates, or other parameters than the gravity model.

Analysis of Design Parameters Effects on Vibration Characteristics of Fluidlastic Isolators

NASA Astrophysics Data System (ADS)

Deng, Jing-hui; Cheng, Qi-you

2017-07-01

The control of vibration in helicopters which consists of reducing vibration levels below the acceptable limit is one of the key problems. The fluidlastic isolators become more and more widely used because the fluids are non-toxic, non-corrosive, nonflammable, and compatible with most elastomers and adhesives. In the field of the fluidlastic isolators design, the selection of design parameters is very important to obtain efficient vibration-suppressed. Aiming at getting the effect of design parameters on the property of fluidlastic isolator, a dynamic equation is set up based on the theory of dynamics. And the dynamic analysis is carried out. The influences of design parameters on the property of fluidlastic isolator are calculated. Dynamic analysis results have shown that fluidlastic isolator can reduce the vibration effectively. Analysis results also showed that the design parameters such as the fluid density, viscosity coefficient, stiffness (K1 and K2) and loss coefficient have obvious influence on the performance of isolator. The efficient vibration-suppressed can be obtained by the design optimization of parameters.

New parameters in adaptive testing of ferromagnetic materials utilizing magnetic Barkhausen noise

NASA Astrophysics Data System (ADS)

Pal'a, Jozef; Ušák, Elemír

2016-03-01

A new method of magnetic Barkhausen noise (MBN) measurement and optimization of the measured data processing with respect to non-destructive evaluation of ferromagnetic materials was tested. Using this method we tried to found, if it is possible to enhance sensitivity and stability of measurement results by replacing the traditional MBN parameter (root mean square) with some new parameter. In the tested method, a complex set of the MBN from minor hysteresis loops is measured. Afterward, the MBN data are collected into suitably designed matrices and optimal parameters of MBN with respect to maximum sensitivity to the evaluated variable are searched. The method was verified on plastically deformed steel samples. It was shown that the proposed measuring method and measured data processing bring an improvement of the sensitivity to the evaluated variable when comparing with measuring traditional MBN parameter. Moreover, we found a parameter of MBN, which is highly resistant to the changes of applied field amplitude and at the same time it is noticeably more sensitive to the evaluated variable.

Large-scale galaxy bias

NASA Astrophysics Data System (ADS)

Jeong, Donghui; Desjacques, Vincent; Schmidt, Fabian

2018-01-01

Here, we briefly introduce the key results of the recent review (arXiv:1611.09787), whose abstract is as following. This review presents a comprehensive overview of galaxy bias, that is, the statistical relation between the distribution of galaxies and matter. We focus on large scales where cosmic density fields are quasi-linear. On these scales, the clustering of galaxies can be described by a perturbative bias expansion, and the complicated physics of galaxy formation is absorbed by a finite set of coefficients of the expansion, called bias parameters. The review begins with a detailed derivation of this very important result, which forms the basis of the rigorous perturbative description of galaxy clustering, under the assumptions of General Relativity and Gaussian, adiabatic initial conditions. Key components of the bias expansion are all leading local gravitational observables, which include the matter density but also tidal fields and their time derivatives. We hence expand the definition of local bias to encompass all these contributions. This derivation is followed by a presentation of the peak-background split in its general form, which elucidates the physical meaning of the bias parameters, and a detailed description of the connection between bias parameters and galaxy (or halo) statistics. We then review the excursion set formalism and peak theory which provide predictions for the values of the bias parameters. In the remainder of the review, we consider the generalizations of galaxy bias required in the presence of various types of cosmological physics that go beyond pressureless matter with adiabatic, Gaussian initial conditions: primordial non-Gaussianity, massive neutrinos, baryon-CDM isocurvature perturbations, dark energy, and modified gravity. Finally, we discuss how the description of galaxy bias in the galaxies' rest frame is related to clustering statistics measured from the observed angular positions and redshifts in actual galaxy catalogs.

Large-scale galaxy bias

NASA Astrophysics Data System (ADS)

Desjacques, Vincent; Jeong, Donghui; Schmidt, Fabian

2018-02-01

This review presents a comprehensive overview of galaxy bias, that is, the statistical relation between the distribution of galaxies and matter. We focus on large scales where cosmic density fields are quasi-linear. On these scales, the clustering of galaxies can be described by a perturbative bias expansion, and the complicated physics of galaxy formation is absorbed by a finite set of coefficients of the expansion, called bias parameters. The review begins with a detailed derivation of this very important result, which forms the basis of the rigorous perturbative description of galaxy clustering, under the assumptions of General Relativity and Gaussian, adiabatic initial conditions. Key components of the bias expansion are all leading local gravitational observables, which include the matter density but also tidal fields and their time derivatives. We hence expand the definition of local bias to encompass all these contributions. This derivation is followed by a presentation of the peak-background split in its general form, which elucidates the physical meaning of the bias parameters, and a detailed description of the connection between bias parameters and galaxy statistics. We then review the excursion-set formalism and peak theory which provide predictions for the values of the bias parameters. In the remainder of the review, we consider the generalizations of galaxy bias required in the presence of various types of cosmological physics that go beyond pressureless matter with adiabatic, Gaussian initial conditions: primordial non-Gaussianity, massive neutrinos, baryon-CDM isocurvature perturbations, dark energy, and modified gravity. Finally, we discuss how the description of galaxy bias in the galaxies' rest frame is related to clustering statistics measured from the observed angular positions and redshifts in actual galaxy catalogs.

Empirical evaluation of cross-site reproducibility in radiomic features for characterizing prostate MRI

NASA Astrophysics Data System (ADS)

Chirra, Prathyush; Leo, Patrick; Yim, Michael; Bloch, B. Nicolas; Rastinehad, Ardeshir R.; Purysko, Andrei; Rosen, Mark; Madabhushi, Anant; Viswanath, Satish

2018-02-01

The recent advent of radiomics has enabled the development of prognostic and predictive tools which use routine imaging, but a key question that still remains is how reproducible these features may be across multiple sites and scanners. This is especially relevant in the context of MRI data, where signal intensity values lack tissue specific, quantitative meaning, as well as being dependent on acquisition parameters (magnetic field strength, image resolution, type of receiver coil). In this paper we present the first empirical study of the reproducibility of 5 different radiomic feature families in a multi-site setting; specifically, for characterizing prostate MRI appearance. Our cohort comprised 147 patient T2w MRI datasets from 4 different sites, all of which were first pre-processed to correct acquisition-related for artifacts such as bias field, differing voxel resolutions, as well as intensity drift (non-standardness). 406 3D voxel wise radiomic features were extracted and evaluated in a cross-site setting to determine how reproducible they were within a relatively homogeneous non-tumor tissue region; using 2 different measures of reproducibility: Multivariate Coefficient of Variation and Instability Score. Our results demonstrated that Haralick features were most reproducible between all 4 sites. By comparison, Laws features were among the least reproducible between sites, as well as performing highly variably across their entire parameter space. Similarly, the Gabor feature family demonstrated good cross-site reproducibility, but for certain parameter combinations alone. These trends indicate that despite extensive pre-processing, only a subset of radiomic features and associated parameters may be reproducible enough for use within radiomics-based machine learning classifier schemes.

Radial dependence of HF wave field strength in the BPD column. [Beam Plasma Discharge

NASA Technical Reports Server (NTRS)

Jost, R. J.; Anderson, H. R.; Bernstein, W.; Kellogg, P. J.

1982-01-01

The results of a recent set of RF frequency measurements of the beam plasma discharge (BPD) performed in order to determine a quantitative value for the field strength in the plasma frequency region of the spectrum are presented. The parallel and perpendicular components of the plasma wave electric fields inside the BPD column have comparable field strengths, on the order of 10 volts/m. The radial dependence of the field strength is very strong, decreasing by as much as 40 dB within one meter from the beam center, with the illumination or discharge column approximately one meter in diameter. The field strength inside the column increases as a function of distance along the beam at least for several meters from the gun aperture. The frequency and amplitude of the plasma wave increases with beam current. A particularly rapid increase in these parameters occurs as the beam current approaches the critical current.

Vegetation and substrate properties of aeolian dune fields in the Colorado River corridor, Grand Canyon, Arizona

USGS Publications Warehouse

Draut, Amy E.

2011-01-01

This report summarizes vegetation and substrate properties of aeolian landscapes in the Colorado River corridor through Grand Canyon, Arizona, in Grand Canyon National Park. Characterizing these parameters provides a basis from which to assess future changes in this ecosystem, including the spread of nonnative plant species. Differences are apparent between aeolian dune fields that are downwind of where modern controlled flooding deposits new sandbars (modern-fluvial-sourced dune fields) and those that have received little or no new windblown sand since river regulation began in the 1960s (relict-fluvial-sourced dune fields). The most substantial difference between modern- and relict-fluvial-sourced aeolian dune fields is the greater abundance of biologic soil crust in relict dune fields. These findings can be used with similar investigations in other geomorphic settings in Grand Canyon and elsewhere in the Colorado River corridor to evaluate the health of the Colorado River ecosystem over time.

New sets of eigenvalues in inverse scattering for inhomogeneous media and their determination from scattering data

NASA Astrophysics Data System (ADS)

Audibert, Lorenzo; Cakoni, Fioralba; Haddar, Houssem

2017-12-01

In this paper we develop a general mathematical framework to determine interior eigenvalues from a knowledge of the modified far field operator associated with an unknown (anisotropic) inhomogeneity. The modified far field operator is obtained by subtracting from the measured far field operator the computed far field operator corresponding to a well-posed scattering problem depending on one (possibly complex) parameter. Injectivity of this modified far field operator is related to an appropriate eigenvalue problem whose eigenvalues can be determined from the scattering data, and thus can be used to obtain information about material properties of the unknown inhomogeneity. We discuss here two examples of such modification leading to a Steklov eigenvalue problem, and a new type of the transmission eigenvalue problem. We present some numerical examples demonstrating the viability of our method for determining the interior eigenvalues form far field data.

Langmuir probe diagnostic suite in the C-2 field-reversed configuration

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

Roche, T., E-mail: troche@trialphaenergy.com; Armstrong, S.; Knapp, K.

2014-11-15

Several in situ probes have been designed and implemented into the diagnostic array of the C-2 field-reversed configuration (FRC) at Tri Alpha Energy [M. Tuszewski et al. (the TAE Team), Phys. Rev. Lett. 108, 255008 (2012)]. The probes are all variations on the traditional Langmuir probe. They include linear arrays of triple probes, linear arrays of single-tipped swept probes, a multi-faced Gundestrup probe, and an ion-sensitive probe. The probes vary from 5 to 7 mm diameter in size to minimize plasma perturbations. They also have boron nitride outer casings that prevent unwanted electrical breakdown and reduce the introduction of impurities.more » The probes are mounted on motorized linear-actuators allowing for programmatic scans of the various plasma parameters over the course of several shots. Each probe has a custom set of electronics that allows for measurement of the desired signals. High frequency ( > 5MHz) analog optical-isolators ensure that plasma parameters can be measured at sub-microsecond time scales while providing electrical isolation between machine and data acquisition systems. With these probes time-resolved plasma parameters (temperature, density, spatial potential, flow, and electric field) can be directly/locally measured in the FRC jet and edge/scrape-off layer.« less

The applicability and effectiveness of cluster analysis

NASA Technical Reports Server (NTRS)

Ingram, D. S.; Actkinson, A. L.

1973-01-01

An insight into the characteristics which determine the performance of a clustering algorithm is presented. In order for the techniques which are examined to accurately cluster data, two conditions must be simultaneously satisfied. First the data must have a particular structure, and second the parameters chosen for the clustering algorithm must be correct. By examining the structure of the data from the Cl flight line, it is clear that no single set of parameters can be used to accurately cluster all the different crops. The effectiveness of either a noniterative or iterative clustering algorithm to accurately cluster data representative of the Cl flight line is questionable. Thus extensive a prior knowledge is required in order to use cluster analysis in its present form for applications like assisting in the definition of field boundaries and evaluating the homogeneity of a field. New or modified techniques are necessary for clustering to be a reliable tool.

Influence of the particle parameters on the stability of magnetic dopants in a ferrolyotropic suspension

NASA Astrophysics Data System (ADS)

Appel, Ingo; Behrens, Silke

2017-06-01

The doping of liquid crystals with magnetic nanoparticles increases the magnetic susceptibility and the sensitivity to small magnetic fields. This offers interesting possibilities for controlling optical properties via external magnetic fields. The stabilization of magnetic nanoparticles in the liquid crystalline host, however, is challenging, since magnetic dipolar interactions and LC-mediated forces may result in their aggregation and even phase separation. So far, only few groups have investigated the long-term stability of these systems. In the present study, a set of magnetic iron oxide nanoparticles with different particle size, shape and surface properties was synthesized by thermal decomposition or co-precipitation. The magnetic nanoparticles were further integrated in a model liquid crystalline host (i.e., the lyotropic system potassium laurate/1-decanol/water) to investigate the effect of the different particle parameters on the stability of the resulting ferrolyotrope.

Field of first magnetic flux entry and pinning strength of superconductors for rf application measured with muon spin rotation

DOE PAGES

Junginger, Tobias; Abidi, S. H.; Maffett, R. D.; ...

2018-03-16

Here, the performance of superconducting radiofrequency (SRF) cavities used for particle accelerators depends on two characteristic material parameters: field of first flux entry H entry and pinning strength. The former sets the limit for the maximum achievable accelerating gradient, while the latter determines how efficiently flux can be expelled related to the maximum achievable quality factor. In this paper, a method based on muon spin rotation (μSR) is developed to probe these parameters on samples. It combines measurements from two different spectrometers, one being specifically built for these studies and samples of different geometries. It is found that annealing atmore » 1400°C virtually eliminates all pinning. Such an annealed substrate is ideally suited to measure H entry of layered superconductors, which might enable accelerating gradients beyond bulk niobium technology.« less

Clustering promotes switching dynamics in networks of noisy neurons

NASA Astrophysics Data System (ADS)

Franović, Igor; Klinshov, Vladimir

2018-02-01

Macroscopic variability is an emergent property of neural networks, typically manifested in spontaneous switching between the episodes of elevated neuronal activity and the quiescent episodes. We investigate the conditions that facilitate switching dynamics, focusing on the interplay between the different sources of noise and heterogeneity of the network topology. We consider clustered networks of rate-based neurons subjected to external and intrinsic noise and derive an effective model where the network dynamics is described by a set of coupled second-order stochastic mean-field systems representing each of the clusters. The model provides an insight into the different contributions to effective macroscopic noise and qualitatively indicates the parameter domains where switching dynamics may occur. By analyzing the mean-field model in the thermodynamic limit, we demonstrate that clustering promotes multistability, which gives rise to switching dynamics in a considerably wider parameter region compared to the case of a non-clustered network with sparse random connection topology.

Approximate Bayesian computation for forward modeling in cosmology

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

Akeret, Joël; Refregier, Alexandre; Amara, Adam

Bayesian inference is often used in cosmology and astrophysics to derive constraints on model parameters from observations. This approach relies on the ability to compute the likelihood of the data given a choice of model parameters. In many practical situations, the likelihood function may however be unavailable or intractable due to non-gaussian errors, non-linear measurements processes, or complex data formats such as catalogs and maps. In these cases, the simulation of mock data sets can often be made through forward modeling. We discuss how Approximate Bayesian Computation (ABC) can be used in these cases to derive an approximation to themore » posterior constraints using simulated data sets. This technique relies on the sampling of the parameter set, a distance metric to quantify the difference between the observation and the simulations and summary statistics to compress the information in the data. We first review the principles of ABC and discuss its implementation using a Population Monte-Carlo (PMC) algorithm and the Mahalanobis distance metric. We test the performance of the implementation using a Gaussian toy model. We then apply the ABC technique to the practical case of the calibration of image simulations for wide field cosmological surveys. We find that the ABC analysis is able to provide reliable parameter constraints for this problem and is therefore a promising technique for other applications in cosmology and astrophysics. Our implementation of the ABC PMC method is made available via a public code release.« less

Spin and orbital exchange interactions from Dynamical Mean Field Theory

NASA Astrophysics Data System (ADS)

Secchi, A.; Lichtenstein, A. I.; Katsnelson, M. I.

2016-02-01

We derive a set of equations expressing the parameters of the magnetic interactions characterizing a strongly correlated electronic system in terms of single-electron Green's functions and self-energies. This allows to establish a mapping between the initial electronic system and a spin model including up to quadratic interactions between the effective spins, with a general interaction (exchange) tensor that accounts for anisotropic exchange, Dzyaloshinskii-Moriya interaction and other symmetric terms such as dipole-dipole interaction. We present the formulas in a format that can be used for computations via Dynamical Mean Field Theory algorithms.

The Dirac equation in Schwarzschild black hole coupled to a stationary electromagnetic field

NASA Astrophysics Data System (ADS)

Al-Badawi, A.; Owaidat, M. Q.

2017-08-01

We study the Dirac equation in a spacetime that represents the nonlinear superposition of the Schwarzschild solution to an external, stationary electromagnetic field. The set of equations representing the uncharged Dirac particle in the Newman-Penrose formalism is decoupled into a radial and an angular parts. We obtain exact analytical solutions of the angular equations. We manage to obtain the radial wave equations with effective potentials. Finally, we study the potentials by plotting them as a function of radial distance and examine the effect of the twisting parameter and the frequencies on the potentials.

Development, refinement, and testing of a short term solar flare prediction algorithm

NASA Technical Reports Server (NTRS)

Smith, Jesse B., Jr.

1993-01-01

During the period included in this report, the expenditure of time and effort, and progress toward performance of the tasks and accomplishing the goals set forth in the two year research grant proposal, consisted primarily of calibration and analysis of selected data sets. The heliographic limits of 30 degrees from central meridian were continued. As previously reported, all analyses are interactive and are performed by the Principal Investigator. It should also be noted that the analysis time involved by the Principal Investigator during this reporting period was limited, partially due to illness and partially resulting from other uncontrollable factors. The calibration technique (as developed by MSFC solar scientists), incorporates sets of constants which vary according to the wave length of the observation data set. One input constant is then varied interactively to correct for observing conditions, etc., to result in a maximum magnetic field strength (in the calibrated data), based on a separate analysis. There is some insecurity in the methodology and the selection of variables to yield the most self-consistent results for variable maximum field strengths and for variable observing/atmospheric conditions. Several data sets were analyzed using differing constant sets, and separate analyses to differing maximum field strength - toward standardizing methodology and technique for the most self-consistent results for the large number of cases. It may be necessary to recalibrate some of the analyses, but the sc analyses are retained on the optical disks and can still be used with recalibration where necessary. Only the extracted parameters will be changed.

Asymptotic structure of the Einstein-Maxwell theory on AdS3

NASA Astrophysics Data System (ADS)

Pérez, Alfredo; Riquelme, Miguel; Tempo, David; Troncoso, Ricardo

2016-02-01

The asymptotic structure of AdS spacetimes in the context of General Relativity coupled to the Maxwell field in three spacetime dimensions is analyzed. Although the fall-off of the fields is relaxed with respect to that of Brown and Henneaux, the variation of the canonical generators associated to the asymptotic Killing vectors can be shown to be finite once required to span the Lie derivative of the fields. The corresponding surface integrals then acquire explicit contributions from the electromagnetic field, and become well-defined provided they fulfill suitable integrability conditions, implying that the leading terms of the asymptotic form of the electromagnetic field are functionally related. Consequently, for a generic choice of boundary conditions, the asymptotic symmetries are broken down to {R}⊗ U(1)⊗ U(1) . Nonetheless, requiring compatibility of the boundary conditions with one of the asymptotic Virasoro symmetries, singles out the set to be characterized by an arbitrary function of a single variable, whose precise form depends on the choice of the chiral copy. Remarkably, requiring the asymptotic symmetries to contain the full conformal group selects a very special set of boundary conditions that is labeled by a unique constant parameter, so that the algebra of the canonical generators is given by the direct sum of two copies of the Virasoro algebra with the standard central extension and U (1). This special set of boundary conditions makes the energy spectrum of electrically charged rotating black holes to be well-behaved.

Coupling Network Computing Applications in Air-cooled Turbine Blades Optimization

NASA Astrophysics Data System (ADS)

Shi, Liang; Yan, Peigang; Xie, Ming; Han, Wanjin

2018-05-01

Through establishing control parameters from blade outside to inside, the parametric design of air-cooled turbine blade based on airfoil has been implemented. On the basis of fast updating structure features and generating solid model, a complex cooling system has been created. Different flow units are modeled into a complex network topology with parallel and serial connection. Applying one-dimensional flow theory, programs have been composed to get pipeline network physical quantities along flow path, including flow rate, pressure, temperature and other parameters. These inner units parameters set as inner boundary conditions for external flow field calculation program HIT-3D by interpolation, thus to achieve full field thermal coupling simulation. Referring the studies in literatures to verify the effectiveness of pipeline network program and coupling algorithm. After that, on the basis of a modified design, and with the help of iSIGHT-FD, an optimization platform had been established. Through MIGA mechanism, the target of enhancing cooling efficiency has been reached, and the thermal stress has been effectively reduced. Research work in this paper has significance for rapid deploying the cooling structure design.

Model with two periods of inflation

NASA Astrophysics Data System (ADS)

Schettler, Simon; Schaffner-Bielich, Jürgen

2016-01-01

A scenario with two subsequent periods of inflationary expansion in the very early Universe is examined. The model is based on a potential motivated by symmetries being found in field theory at high energy. For various parameter sets of the potential, the spectra of scalar and tensor perturbations that are expected to originate from this scenario are calculated. Also the beginning of the reheating epoch connecting the second inflation with thermal equilibrium is studied. Perturbations with wavelengths leaving the horizon around the transition between the two inflations are special: It is demonstrated that the power spectrum at such scales deviates significantly from expectations based on measurements of the cosmic microwave background. This supports the conclusion that parameters for which this part of the spectrum leaves observable traces in the cosmic microwave background must be excluded. Parameters entailing a very efficient second inflation correspond to standard small-field inflation and can meet observational constraints. Particular attention is paid to the case where the second inflation leads solely to a shift of the observable spectrum from the first inflation. A viable scenario requires this shift to be small.

Lateral distribution of the radio signal in extensive air showers measured with LOPES

NASA Astrophysics Data System (ADS)

Apel, W. D.; Arteaga, J. C.; Asch, T.; Badea, A. F.; Bähren, L.; Bekk, K.; Bertaina, M.; Biermann, P. L.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Brüggemann, M.; Buchholz, P.; Buitink, S.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; di Pierro, F.; Doll, P.; Engel, R.; Falcke, H.; Finger, M.; Fuhrmann, D.; Gemmeke, H.; Ghia, P. L.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Horneffer, A.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Kickelbick, D.; Krömer, O.; Kuijpers, J.; Lafebre, S.; Łuczak, P.; Ludwig, M.; Mathes, H. J.; Mayer, H. J.; Melissas, M.; Mitrica, B.; Morello, C.; Navarra, G.; Nehls, S.; Nigl, A.; Oehlschläger, J.; Over, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rautenberg, J.; Rebel, H.; Roth, M.; Saftoiu, A.; Schieler, H.; Schmidt, A.; Schröder, F.; Sima, O.; Singh, K.; Toma, G.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.; Zensus, J. A.; LOPES Collaboration

2010-01-01

The antenna array LOPES is set up at the location of the KASCADE-Grande extensive air shower experiment in Karlsruhe, Germany and aims to measure and investigate radio pulses from extensive air showers. The coincident measurements allow us to reconstruct the electric field strength at observation level in dependence of general EAS parameters. In the present work, the lateral distribution of the radio signal in air showers is studied in detail. It is found that the lateral distributions of the electric field strengths in individual EAS can be described by an exponential function. For about 20% of the events a flattening towards the shower axis is observed, preferentially for showers with large inclination angle. The estimated scale parameters R0, describing the slope of the lateral profiles range between 100 and 200 m. No evidence for a direct correlation of R0 with shower parameters like azimuth angle, geomagnetic angle, or primary energy can be found. This indicates that the lateral profile is an intrinsic property of the radio emission during the shower development which makes the radio detection technique suitable for large scale applications.

Heliostat calibration using attached cameras and artificial targets

NASA Astrophysics Data System (ADS)

Burisch, Michael; Sanchez, Marcelino; Olarra, Aitor; Villasante, Cristobal

2016-05-01

The efficiency of the solar field greatly depends on the ability of the heliostats to precisely reflect solar radiation onto a central receiver. To control the heliostats with such a precision requires the accurate knowledge of the motion of each of them. The motion of each heliostat can be described by a set of parameters, most notably the position and axis configuration. These parameters have to be determined individually for each heliostat during a calibration process. With the ongoing development of small sized heliostats, the ability to automatically perform such a calibration becomes more and more crucial as possibly hundreds of thousands of heliostats are involved. Furthermore, efficiency becomes an important factor as small sized heliostats potentially have to be recalibrated far more often, due to the limited stability of the components. In the following we present an automatic calibration procedure using cameras attached to each heliostat which are observing different targets spread throughout the solar field. Based on a number of observations of these targets under different heliostat orientations, the parameters describing the heliostat motion can be estimated with high precision.

Actual and Idealized Crystal Field Parameterizations for the Uranium Ions in UF 4

NASA Astrophysics Data System (ADS)

Gajek, Z.; Mulak, J.; Krupa, J. C.

1993-12-01

The crystal field parameters for the actual coordination symmetries of the uranium ions in UF 4, C2 and C1, and for their idealizations to D2, C2 v , D4, D4 d , and the Archimedean antiprism point symmetries are given. They have been calculated by means of both the perturbative ab initio model and the angular overlap model and are referenced to the recent results fitted by Carnall's group. The equivalency of some different sets of parameters has been verified with the standardization procedure. The adequacy of several idealized approaches has been tested by comparison of the corresponding splitting patterns of the 3H 4 ground state. Our results support the parameterization given by Carnall. Furthermore, the parameterization of the crystal field potential and the splitting diagram for the symmetryless uranium ion U( C1) are given. Having at our disposal the crystal field splittings for the two kinds of uranium ions in UF 4, U( C2) and U( C1), we calculate the model plots of the paramagnetic susceptibility χ( T) and the magnetic entropy associated with the Schottky anomaly Δ S( T) for UF 4.

Study of Parameters Affecting the Level of Ultrasound Exposure with In Vitro Set-Ups

NASA Astrophysics Data System (ADS)

Leskinen, Jarkko J.; Hynynen, Kullervo

2010-03-01

Ultrasound (US) exposures are widely used with in vitro cell systems e.g. in stem cell and tissue engineering research. However, without the knowledge of factors affecting the level of US exposure, the outcome of the biological result may vary from test to test or even be misinterpreted. Thereby, some of the factors affecting in vitro US exposures were studied. The level of US exposure was characterized in standard commercial cell culturing plates. The temperature distributions were measured inside the wells using infrared camera and fine wire thermocouples, and pressure and intensity distributions using a laser vibrometer and a schlieren system. The measurements were made at operating frequency of around 1 MHz with varying temporal parameters and powers (up to 2 W of acoustic power). Heat accumulation between the wells varied up to 40-50% depending on the location of the well on the plate. This well-to-well variation was be linked to the activity of reporter plasmid on osteoblastic cells. Similar temperature variations within the wells were also measured. Small sub-wavelength change in the exposure distance or, respectively, liquid volume inside the well was found to alter the acoustic field in both magnitude and shape due the standing waves. The gathered data reveals the complexity of the acoustic field in a typical in vitro set-up and gives new information about the environment of the in vitro cells during US exposures. This data may be especially useful when US set-ups are designed or characterized.

Joining direct and indirect inverse calibration methods to characterize karst, coastal aquifers

NASA Astrophysics Data System (ADS)

De Filippis, Giovanna; Foglia, Laura; Giudici, Mauro; Mehl, Steffen; Margiotta, Stefano; Negri, Sergio

2016-04-01

Parameter estimation is extremely relevant for accurate simulation of groundwater flow. Parameter values for models of large-scale catchments are usually derived from a limited set of field observations, which can rarely be obtained in a straightforward way from field tests or laboratory measurements on samples, due to a number of factors, including measurement errors and inadequate sampling density. Indeed, a wide gap exists between the local scale, at which most of the observations are taken, and the regional or basin scale, at which the planning and management decisions are usually made. For this reason, the use of geologic information and field data is generally made by zoning the parameter fields. However, pure zoning does not perform well in the case of fairly complex aquifers and this is particularly true for karst aquifers. In fact, the support of the hydraulic conductivity measured in the field is normally much smaller than the cell size of the numerical model, so it should be upscaled to a scale consistent with that of the numerical model discretization. Automatic inverse calibration is a valuable procedure to identify model parameter values by conditioning on observed, available data, limiting the subjective evaluations introduced with the trial-and-error technique. Many approaches have been proposed to solve the inverse problem. Generally speaking, inverse methods fall into two groups: direct and indirect methods. Direct methods allow determination of hydraulic conductivities from the groundwater flow equations which relate the conductivity and head fields. Indirect methods, instead, can handle any type of parameters, independently from the mathematical equations that govern the process, and condition parameter values and model construction on measurements of model output quantities, compared with the available observation data, through the minimization of an objective function. Both approaches have pros and cons, depending also on model complexity. For this reason, a joint procedure is proposed by merging both direct and indirect approaches, thus taking advantage of their strengths, first among them the possibility to get a hydraulic head distribution all over the domain, instead of a zonation. Pros and cons of such an integrated methodology, so far unexplored to the authors' knowledge, are derived after application to a highly heterogeneous karst, coastal aquifer located in southern Italy.

Effect of tillage system and cumulative rainfall on multifractal parameters of soil surface microrelief

NASA Astrophysics Data System (ADS)

Vidal Vázquez, E.; Miranda, J. G. V.; Mirás-Avalos, J. M.; Díaz, M. C.; Paz-Ferreiro, J.

2009-04-01

Mathematical description of the spatial characteristics of soil surface microrelief still remains a challenge. Soil surface roughness parameters are required for modelling overland flow and erosion. The objective of this work was to evaluate the potential of multifractal for analyzing the decay of initial surface roughness induced by natural rainfall under different soil tillage systems. Field experiments were performed on an Oxisol at Campinas, São Paulo State (Brazil). Six tillage treatments, namely, disc harrow, disc plow, chisel plow, disc harrow + disc level, disc plow + disc level and chisel plow + disc level were tested. In each plot soil surface microrelief was measured for times, with increasing amounts of natural rainfall using a pinmeter. The sampling scheme was a square grid with 25 x 25 mm point spacing and the plot size was 1350 x 1350 mm, so that each data set consisted of 3025 individual elevation points. Duplicated measurements were taken per treatment and date, yielding a total of 48 experimental data sets. All the investigated microrelief data sets exhibited, in general, scale properties, and the degree of multifractality showed wide differences between them. Multifractal analysis distinguishes two different patterns of soil surface microrelief, the first one has features close to monofractal spectra and the second clearly indicates multifractal behavior. Both, singularity spectra and generalized dimension spectra allow differentiating between soil tillage systems. In general, changes in values of multifractal parameters under simulated rainfall showed no or little correspondence with the evolution of the vertical microrelief component described by indices such as the standard deviation of the point height measurements. Multifractal parameters provided valuable information for chararacterizing the spatial features of soil surface microrelief as they were able to discriminate data sets with similar values for the vertical component of roughness.

Can high fields save the tokamak? The challenge of steady-state operation for low cost compact reactors

NASA Astrophysics Data System (ADS)

Freidberg, Jeffrey; Dogra, Akshunna; Redman, William; Cerfon, Antoine

2016-10-01

The development of high field, high temperature superconductors is thought to be a game changer for the development of fusion power based on the tokamak concept. We test the validity of this assertion for pilot plant scale reactors (Q 10) for two different but related missions: pulsed operation and steady-state operation. Specifically, we derive a set of analytic criteria that determines the basic design parameters of a given fusion reactor mission. As expected there are far more constraints than degrees of freedom in any given design application. However, by defining the mission of the reactor under consideration, we have been able to determine the subset of constraints that drive the design, and calculate the values for the key parameters characterizing the tokamak. Our conclusions are as follows: 1) for pulsed reactors, high field leads to more compact designs and thus cheaper reactors - high B is the way to go; 2) steady-state reactors with H-mode like transport are large, even with high fields. The steady-state constraint is hard to satisfy in compact designs - high B helps but is not enough; 3) I-mode like transport, when combined with high fields, yields relatively compact steady-state reactors - why is there not more research on this favorable transport regime?

On interstellar light polarization by diamagnetic silicate and carbon dust in the infrared

NASA Astrophysics Data System (ADS)

Papoular, R.

2018-04-01

The motion of diamagnetic dust particles in interstellar magnetic fields is studied numerically with several different sets of parameters. Two types of behaviour are observed, depending on the value of the critical number R, which is a function of the grain inertia, the magnetic susceptibility of the material and of the strength of rotation braking. If R ≤ 10, the grain ends up in a static state and perfectly aligned with the magnetic field, after a few braking times. If not, it goes on precessing and nutating about the field vector for a much longer time. Usual parameters are such that the first situation can hardly be observed. Fortunately, in the second and more likely situation, there remains a persistent partial alignment that is far from negligible, although it decreases as the field decreases and as R increases. The solution of the complete equations of motion of grains in a field helps understanding the details of this behaviour. One particular case of an ellipsoidal forsterite silicate grain is studied in detail and shown to polarize light in agreement with astronomical measurements of absolute polarization in the infrared. Phonons are shown to contribute to the progressive flattening of extinction and polarization towards long wavelengths. The measured dielectric properties of forsterite qualitatively fit the Serkowski peak in the visible.

Systematic parameter inference in stochastic mesoscopic modeling

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

Lei, Huan; Yang, Xiu; Li, Zhen

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 priormore » 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.« less

Data assimilation method based on the constraints of confidence region

NASA Astrophysics Data System (ADS)

Li, Yong; Li, Siming; Sheng, Yao; Wang, Luheng

2018-03-01

The ensemble Kalman filter (EnKF) is a distinguished data assimilation method that is widely used and studied in various fields including methodology and oceanography. However, due to the limited sample size or imprecise dynamics model, it is usually easy for the forecast error variance to be underestimated, which further leads to the phenomenon of filter divergence. Additionally, the assimilation results of the initial stage are poor if the initial condition settings differ greatly from the true initial state. To address these problems, the variance inflation procedure is usually adopted. In this paper, we propose a new method based on the constraints of a confidence region constructed by the observations, called EnCR, to estimate the inflation parameter of the forecast error variance of the EnKF method. In the new method, the state estimate is more robust to both the inaccurate forecast models and initial condition settings. The new method is compared with other adaptive data assimilation methods in the Lorenz-63 and Lorenz-96 models under various model parameter settings. The simulation results show that the new method performs better than the competing methods.

Selection of the Maximum Spatial Cluster Size of the Spatial Scan Statistic by Using the Maximum Clustering Set-Proportion Statistic.

PubMed

Ma, Yue; Yin, Fei; Zhang, Tao; Zhou, Xiaohua Andrew; Li, Xiaosong

2016-01-01

Spatial scan statistics are widely used in various fields. The performance of these statistics is influenced by parameters, such as maximum spatial cluster size, and can be improved by parameter selection using performance measures. Current performance measures are based on the presence of clusters and are thus inapplicable to data sets without known clusters. In this work, we propose a novel overall performance measure called maximum clustering set-proportion (MCS-P), which is based on the likelihood of the union of detected clusters and the applied dataset. MCS-P was compared with existing performance measures in a simulation study to select the maximum spatial cluster size. Results of other performance measures, such as sensitivity and misclassification, suggest that the spatial scan statistic achieves accurate results in most scenarios with the maximum spatial cluster sizes selected using MCS-P. Given that previously known clusters are not required in the proposed strategy, selection of the optimal maximum cluster size with MCS-P can improve the performance of the scan statistic in applications without identified clusters.

Worldwide Historical Estimates of Leaf Area Index, 1932-2000

NASA Technical Reports Server (NTRS)

Scurlock, J. M. O.; Asner, G. P.; Gower, S. T.

2001-01-01

Approximately 1000 published estimates of leaf area index (LAI) from nearly 400 unique field sites, covering the period 1932-2000, have been compiled into a single data set. LA1 is a key parameter for global and regional models of biosphere/atmosphere exchange of carbon dioxide, water vapor, and other materials. It also plays an integral role in determining the energy balance of the land surface. This data set provides a benchmark of typical values and ranges of LA1 for a variety of biomes and land cover types, in support of model development and validation of satellite-derived remote sensing estimates of LA1 and other vegetation parameters. The LA1 data are linked to a bibliography of over 300 originalsource references.This report documents the development of this data set, its contents, and its availability on the Internet from the Oak Ridge National Laboratory Distributed Active Archive Center for Biogeochemical Dynamics. Caution is advised in using these data, which were collected using a wide range of methodologies and assumptions that may not allow comparisons among sites.

All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins.

PubMed

Arnautova, Yelena A; Abagyan, Ruben; Totrov, Maxim

2015-05-12

We present an extension of the all-atom internal-coordinate force field, ICMFF, that allows for simulation of heterogeneous systems including hexopyranose saccharides and glycan chains in addition to proteins. A library of standard glycan geometries containing α- and β-anomers of the most common hexapyranoses, i.e., d-galactose, d-glucose, d-mannose, d-xylose, l-fucose, N -acetylglucosamine, N -acetylgalactosamine, sialic, and glucuronic acids, is created based on the analysis of the saccharide structures reported in the Cambridge Structural Database. The new force field parameters include molecular electrostatic potential-derived partial atomic charges and the torsional parameters derived from quantum mechanical data for a collection of minimal molecular fragments and related molecules. The ϕ/ψ torsional parameters for different types of glycosidic linkages are developed using model compounds containing the key atoms in the full carbohydrates, i.e., glycosidic-linked tetrahydropyran-cyclohexane dimers. Target data for parameter optimization include two-dimensional energy surfaces corresponding to the ϕ/ψ glycosidic dihedral angles in the disaccharide analogues, as determined by quantum mechanical MP2/6-31G** single-point energies on HF/6-31G** optimized structures. To achieve better agreement with the observed geometries of glycosidic linkages, the bond angles at the O-linkage atoms are added to the internal variable set and the corresponding bond bending energy term is parametrized using quantum mechanical data. The resulting force field is validated on glycan chains of 1-12 residues from a set of high-resolution X-ray glycoprotein structures based on heavy atom root-mean-square deviations of the lowest-energy glycan conformations generated by the biased probability Monte Carlo (BPMC) molecular mechanics simulations from the native structures. The appropriate BPMC distributions for monosaccharide-monosaccharide and protein-glycan linkages are derived from the extensive analysis of conformational properties of glycoprotein structures reported in the Protein Data Bank. Use of the BPMC search leads to significant improvements in sampling efficiency for glycan simulations. Moreover, good agreement with the X-ray glycoprotein structures is achieved for all glycan chain lengths. Thus, average/median RMSDs are 0.81/0.68 Å for one-residue glycans and 1.32/1.47 Å for three-residue glycans. RMSD from the native structure for the lowest-energy conformation of the 12-residue glycan chain (PDB ID 3og2) is 1.53 Å. Additionally, results obtained for free short oligosaccharides using the new force field are in line with the available experimental data, i.e., the most populated conformations in solution are predicted to be the lowest energy ones. The newly developed parameters allow for the accurate modeling of linear and branched hexopyranose glycosides in heterogeneous systems.

Experimental validation of a new heterogeneous mechanical test design

NASA Astrophysics Data System (ADS)

Aquino, J.; Campos, A. Andrade; Souto, N.; Thuillier, S.

2018-05-01

Standard material parameters identification strategies generally use an extensive number of classical tests for collecting the required experimental data. However, a great effort has been made recently by the scientific and industrial communities to support this experimental database on heterogeneous tests. These tests can provide richer information on the material behavior allowing the identification of a more complete set of material parameters. This is a result of the recent development of full-field measurements techniques, like digital image correlation (DIC), that can capture the heterogeneous deformation fields on the specimen surface during the test. Recently, new specimen geometries were designed to enhance the richness of the strain field and capture supplementary strain states. The butterfly specimen is an example of these new geometries, designed through a numerical optimization procedure where an indicator capable of evaluating the heterogeneity and the richness of strain information. However, no experimental validation was yet performed. The aim of this work is to experimentally validate the heterogeneous butterfly mechanical test in the parameter identification framework. For this aim, DIC technique and a Finite Element Model Up-date inverse strategy are used together for the parameter identification of a DC04 steel, as well as the calculation of the indicator. The experimental tests are carried out in a universal testing machine with the ARAMIS measuring system to provide the strain states on the specimen surface. The identification strategy is accomplished with the data obtained from the experimental tests and the results are compared to a reference numerical solution.

Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA

PubMed Central

Denning, Elizabeth J.; Priyakumar, U. Deva; Nilsson, Lennart; MacKerell, Alexander D.

2011-01-01

Here, we present an update of the CHARMM27 all-atom additive force field for nucleic acids that improves the treatment of RNA molecules. The original CHARMM27 force field parameters exhibit enhanced Watson-Crick (WC) base pair opening which is not consistent with experiment while analysis of MD simulations show the 2′-hydroxyl moiety to almost exclusively sample the O3′ orientation. Quantum mechanical studies of RNA related model compounds indicate the energy minimum associated with the O3′ orientation to be too favorable, consistent with the MD results. Optimization of the dihedral parameters dictating the energy of the 2′-hydroxyl proton targeting the QM data yielded several parameter sets, which sample both the base and O3′ orientations of the 2′-hydroxyl to varying degrees. Selection of the final dihedral parameters was based on reproduction of hydration behavior as related to a survey of crystallographic data and better agreement with experimental NMR J-coupling values. Application of the model, designated CHARMM36, to a collection of canonical and non-canonical RNA molecules reveals overall improved agreement with a range of experimental observables as compared to CHARMM27. The results also indicate the sensitivity of the conformational heterogeneity of RNA to the orientation of the 2′-hydroxyl moiety and support a model whereby the 2′-hydroxyl can enhance the probability of conformational transitions in RNA. PMID:21469161

Comparative Performance of Multivariable Agro-Physiological Parameters for Detecting Salt Tolerance of Wheat Cultivars under Simulated Saline Field Growing Conditions

PubMed Central

El-Hendawy, Salah E.; Hassan, Wael M.; Al-Suhaibani, Nasser A.; Refay, Yahya; Abdella, Kamel A.

2017-01-01

Field-based trials are crucial for successfully achieving the goals of plant breeding programs aiming to screen and improve the salt tolerance of crop genotypes. In this study, simulated saline field growing conditions were designed using the subsurface water retention technique (SWRT) and three saline irrigation levels (control, 60, and 120 mM NaCl) to accurately appraise the suitability of a set of agro-physiological parameters including shoot biomass, grain yield, leaf water relations, gas exchange, chlorophyll fluorescence, and ion accumulation as screening criteria to establish the salt tolerance of the salt-tolerant (Sakha 93) and salt-sensitive (Sakha 61) wheat cultivars. Shoot dry weight and grain yield per hectare were substantially reduced by salinity, but the reduction was more pronounced in Sakha 61 than in Sakha 93. Increasing salinity stress caused a significant decrease in the net photosynthesis rate and stomatal conductance of both cultivars, although their leaf turgor pressure increased. The accumulation of toxic ions (Na+ and Cl-) was higher in Sakha 61, but the accumulation of essential cations (K+ and Ca2+) was higher in Sakha 93, which could be the reason for the observed maintenance of the higher leaf turgor of both cultivars in the salt treatments. The maximum quantum PSII photochemical efficiency (Fv/Fm) and the PSII quantum yield (ΦPSII) decreased with increasing salinity levels in Sakha 61, but they only started to decline at the moderate salinity condition in Sakha 93. The principle component analysis successfully identified the interrelationships between all parameters. The parameters of leaf water relations and toxic ion concentrations were significantly related to each other and could identify Sakha 61 at mild and moderate salinity levels, and, to a lesser extent, Sakha 93 at the moderate salinity level. Both cultivars under the control treatment and Sakha 93 at the mild salinity level were identified by most of the other parameters. The variability in the angle between the vectors of parameters explained which parameters could be used as individual, interchangeable, or supplementary screening criteria for evaluating wheat salt tolerance under simulated field conditions. PMID:28424718

Development and application of a probability distribution retrieval scheme to the remote sensing of clouds and precipitation

NASA Astrophysics Data System (ADS)

McKague, Darren Shawn

2001-12-01

The statistical properties of clouds and precipitation on a global scale are important to our understanding of climate. Inversion methods exist to retrieve the needed cloud and precipitation properties from satellite data pixel-by-pixel that can then be summarized over large data sets to obtain the desired statistics. These methods can be quite computationally expensive, and typically don't provide errors on the statistics. A new method is developed to directly retrieve probability distributions of parameters from the distribution of measured radiances. The method also provides estimates of the errors on the retrieved distributions. The method can retrieve joint distributions of parameters that allows for the study of the connection between parameters. A forward radiative transfer model creates a mapping from retrieval parameter space to radiance space. A Monte Carlo procedure uses the mapping to transform probability density from the observed radiance histogram to a two- dimensional retrieval property probability distribution function (PDF). An estimate of the uncertainty in the retrieved PDF is calculated from random realizations of the radiance to retrieval parameter PDF transformation given the uncertainty of the observed radiances, the radiance PDF, the forward radiative transfer, the finite number of prior state vectors, and the non-unique mapping to retrieval parameter space. The retrieval method is also applied to the remote sensing of precipitation from SSM/I microwave data. A method of stochastically generating hydrometeor fields based on the fields from a numerical cloud model is used to create the precipitation parameter radiance space transformation. The impact of vertical and horizontal variability within the hydrometeor fields has a significant impact on algorithm performance. Beamfilling factors are computed from the simulated hydrometeor fields. The beamfilling factors vary quite a bit depending upon the horizontal structure of the rain. The algorithm is applied to SSM/I images from the eastern tropical Pacific and is compared to PDFs of rain rate computed using pixel-by-pixel retrievals from Wilheit and from Liu and Curry. Differences exist between the three methods, but good general agreement is seen between the PDF retrieval algorithm and the algorithm of Liu and Curry. (Abstract shortened by UMI.)

A continuous tensor field approximation of discrete DT-MRI data for extracting microstructural and architectural features of tissue.

PubMed

Pajevic, Sinisa; Aldroubi, Akram; Basser, Peter J

2002-01-01

The effective diffusion tensor of water, D, measured by diffusion tensor MRI (DT-MRI), is inherently a discrete, noisy, voxel-averaged sample of an underlying macroscopic effective diffusion tensor field, D(x). Within fibrous tissues this field is presumed to be continuous and smooth at a gross anatomical length scale. Here a new, general mathematical framework is proposed that uses measured DT-MRI data to produce a continuous approximation to D(x). One essential finding is that the continuous tensor field representation can be constructed by repeatedly performing one-dimensional B-spline transforms of the DT-MRI data. The fidelity and noise-immunity of this approximation are tested using a set of synthetically generated tensor fields to which background noise is added via Monte Carlo methods. Generally, these tensor field templates are reproduced faithfully except at boundaries where diffusion properties change discontinuously or where the tensor field is not microscopically homogeneous. Away from such regions, the tensor field approximation does not introduce bias in useful DT-MRI parameters, such as Trace(D(x)). It also facilitates the calculation of several new parameters, particularly differential quantities obtained from the tensor of spatial gradients of D(x). As an example, we show that they can identify tissue boundaries across which diffusion properties change rapidly using in vivo human brain data. One important application of this methodology is to improve the reliability and robustness of DT-MRI fiber tractography.

Accounting for temporal variation in soil hydrological properties when simulating surface runoff on tilled plots

NASA Astrophysics Data System (ADS)

Chahinian, Nanée; Moussa, Roger; Andrieux, Patrick; Voltz, Marc

2006-07-01

Tillage operations are known to greatly influence local overland flow, infiltration and depressional storage by altering soil hydraulic properties and soil surface roughness. The calibration of runoff models for tilled fields is not identical to that of untilled fields, as it has to take into consideration the temporal variability of parameters due to the transient nature of surface crusts. In this paper, we seek the application of a rainfall-runoff model and the development of a calibration methodology to take into account the impact of tillage on overland flow simulation at the scale of a tilled plot (3240 m 2) located in southern France. The selected model couples the (Morel-Seytoux, H.J., 1978. Derivation of equations for variable rainfall infiltration. Water Resources Research. 14(4), 561-568). Infiltration equation to a transfer function based on the diffusive wave equation. The parameters to be calibrated are the hydraulic conductivity at natural saturation Ks, the surface detention Sd and the lag time ω. A two-step calibration procedure is presented. First, eleven rainfall-runoff events are calibrated individually and the variability of the calibrated parameters are analysed. The individually calibrated Ks values decrease monotonously according to the total amount of rainfall since tillage. No clear relationship is observed between the two parameters Sd and ω, and the date of tillage. However, the lag time ω increases inversely with the peakflow of the events. Fairly good agreement is observed between the simulated and measured hydrographs of the calibration set. Simple mathematical laws describing the evolution of Ks and ω are selected, while Sd is considered constant. The second step involves the collective calibration of the law of evolution of each parameter on the whole calibration set. This procedure is calibrated on 11 events and validated on ten runoff inducing and four non-runoff inducing rainfall events. The suggested calibration methodology seems robust and can be transposed to other gauged sites.

Seasonal evolution of soil and plant parameters on the agricultural Gebesee test site: a database for the set-up and validation of EO-LDAS and satellite-aided retrieval models

NASA Astrophysics Data System (ADS)

Truckenbrodt, Sina C.; Schmullius, Christiane C.

2018-03-01

Ground reference data are a prerequisite for the calibration, update, and validation of retrieval models facilitating the monitoring of land parameters based on Earth Observation data. Here, we describe the acquisition of a comprehensive ground reference database which was created to test and validate the recently developed Earth Observation Land Data Assimilation System (EO-LDAS) and products derived from remote sensing observations in the visible and infrared range. In situ data were collected for seven crop types (winter barley, winter wheat, spring wheat, durum, winter rape, potato, and sugar beet) cultivated on the agricultural Gebesee test site, central Germany, in 2013 and 2014. The database contains information on hyperspectral surface reflectance factors, the evolution of biophysical and biochemical plant parameters, phenology, surface conditions, atmospheric states, and a set of ground control points. Ground reference data were gathered at an approximately weekly resolution and on different spatial scales to investigate variations within and between acreages. In situ data collected less than 1 day apart from satellite acquisitions (RapidEye, SPOT 5, Landsat-7 and -8) with a cloud coverage ≤ 25 % are available for 10 and 15 days in 2013 and 2014, respectively. The measurements show that the investigated growing seasons were characterized by distinct meteorological conditions causing interannual variations in the parameter evolution. Here, the experimental design of the field campaigns, and methods employed in the determination of all parameters, are described in detail. Insights into the database are provided and potential fields of application are discussed. The data will contribute to a further development of crop monitoring methods based on remote sensing techniques. The database is freely available at PANGAEA (https://doi.org/10.1594/PANGAEA.874251).

How to deal with the high condition number of the noise covariance matrix of gravity field functionals synthesised from a satellite-only global gravity field model?

NASA Astrophysics Data System (ADS)

Klees, R.; Slobbe, D. C.; Farahani, H. H.

2018-03-01

The posed question arises for instance in regional gravity field modelling using weighted least-squares techniques if the gravity field functionals are synthesised from the spherical harmonic coefficients of a satellite-only global gravity model (GGM), and are used as one of the noisy datasets. The associated noise covariance matrix, appeared to be extremely ill-conditioned with a singular value spectrum that decayed gradually to zero without any noticeable gap. We analysed three methods to deal with the ill-conditioned noise covariance matrix: Tihonov regularisation of the noise covariance matrix in combination with the standard formula for the weighted least-squares estimator, a formula of the weighted least-squares estimator, which does not involve the inverse noise covariance matrix, and an estimator based on Rao's unified theory of least-squares. Our analysis was based on a numerical experiment involving a set of height anomalies synthesised from the GGM GOCO05s, which is provided with a full noise covariance matrix. We showed that the three estimators perform similar, provided that the two regularisation parameters each method knows were chosen properly. As standard regularisation parameter choice rules do not apply here, we suggested a new parameter choice rule, and demonstrated its performance. Using this rule, we found that the differences between the three least-squares estimates were within noise. For the standard formulation of the weighted least-squares estimator with regularised noise covariance matrix, this required an exceptionally strong regularisation, much larger than one expected from the condition number of the noise covariance matrix. The preferred method is the inversion-free formulation of the weighted least-squares estimator, because of its simplicity with respect to the choice of the two regularisation parameters.

An arena for model building in the Cohen-Glashow very special relativity

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

Sheikh-Jabbari, M. M., E-mail: jabbari@theory.ipm.ac.i; Tureanu, A., E-mail: anca.tureanu@helsinki.f

2010-02-15

The Cohen-Glashow Very Special Relativity (VSR) algebra is defined as the part of the Lorentz algebra which upon addition of CP or T invariance enhances to the full Lorentz group, plus the space-time translations. We show that noncommutative space-time, in particular noncommutative Moyal plane, with light- like noncommutativity provides a robust mathematical setting for quantum field theories which are VSR invariant and hence set the stage for building VSR invariant particle physics models. In our setting the VSR invariant theories are specified with a single deformation parameter, the noncommutativity scale {Lambda}{sub NC}. Preliminary analysis with the available data leads tomore » {Lambda}{sub NC} {>=} 1-10 TeV.« less

The generic unfolding of a codimension-two connection to a two-fold singularity of planar Filippov systems

NASA Astrophysics Data System (ADS)

Novaes, Douglas D.; Teixeira, Marco A.; Zeli, Iris O.

2018-05-01

Generic bifurcation theory was classically well developed for smooth differential systems, establishing results for k-parameter families of planar vector fields. In the present study we focus on a qualitative analysis of 2-parameter families, , of planar Filippov systems assuming that Z 0,0 presents a codimension-two minimal set. Such object, named elementary simple two-fold cycle, is characterized by a regular trajectory connecting a visible two-fold singularity to itself, for which the second derivative of the first return map is nonvanishing. We analyzed the codimension-two scenario through the exhibition of its bifurcation diagram.

Geophysical parameters from the analysis of laser ranging to starlette

NASA Technical Reports Server (NTRS)

Schutz, B. E.; Shum, C. K.

1987-01-01

Starlette Satellite Laser Ranging (SLR) data were used, along with several other satellite data sets, for the solution of a preliminary gravity field model for TOPEX, PTGF1. A further improvement in the earth gravity model was accomplished using data collected by 12 satellites to solve another preliminary gravity model for TOPEX, designated PTGF2. The solution for the Earth Rotation Parameter (ERP) was derived from the analysis of SLR data to Starlette during the MERIT Campaign. Starlette orbits in 1976 and 1983 were analyzed for the mapping of the tidal response of the earth. Publications and conference presentations pertinent to research are listed.

A Robust and Fast Method to Compute Shallow States without Adjustable Parameters: Simulations for a Silicon-Based Qubit

NASA Astrophysics Data System (ADS)

Debernardi, Alberto; Fanciulli, Marco

Within the framework of the envelope function approximation we have computed - without adjustable parameters and with a reduced computational effort due to analytical expression of relevant Hamiltonian terms - the energy levels of the shallow P impurity in silicon and the hyperfine and superhyperfine splitting of the ground state. We have studied the dependence of these quantities on the applied external electric field along the [001] direction. Our results reproduce correctly the experimental splitting of the impurity ground states detected at zero electric field and provide reliable predictions for values of the field where experimental data are lacking. Further, we have studied the effect of confinement of a shallow state of a P atom at the center of a spherical Si-nanocrystal embedded in a SiO2 matrix. In our simulations the valley-orbit interaction of a realistically screened Coulomb potential and of the core potential are included exactly, within the numerical accuracy due to the use of a finite basis set, while band-anisotropy effects are taken into account within the effective-mass approximation.

Nuclear magnetic resonance signal dynamics of liquids in the presence of distant dipolar fields, revisited

PubMed Central

Barros, Wilson; Gochberg, Daniel F.; Gore, John C.

2009-01-01

The description of the nuclear magnetic resonance magnetization dynamics in the presence of long-range dipolar interactions, which is based upon approximate solutions of Bloch–Torrey equations including the effect of a distant dipolar field, has been revisited. New experiments show that approximate analytic solutions have a broader regime of validity as well as dependencies on pulse-sequence parameters that seem to have been overlooked. In order to explain these experimental results, we developed a new method consisting of calculating the magnetization via an iterative formalism where both diffusion and distant dipolar field contributions are treated as integral operators incorporated into the Bloch–Torrey equations. The solution can be organized as a perturbative series, whereby access to higher order terms allows one to set better boundaries on validity regimes for analytic first-order approximations. Finally, the method legitimizes the use of simple analytic first-order approximations under less demanding experimental conditions, it predicts new pulse-sequence parameter dependencies for the range of validity, and clarifies weak points in previous calculations. PMID:19425789

Made-to-measure modelling of observed galaxy dynamics

NASA Astrophysics Data System (ADS)

Bovy, Jo; Kawata, Daisuke; Hunt, Jason A. S.

2018-01-01

Amongst dynamical modelling techniques, the made-to-measure (M2M) method for modelling steady-state systems is amongst the most flexible, allowing non-parametric distribution functions in complex gravitational potentials to be modelled efficiently using N-body particles. Here, we propose and test various improvements to the standard M2M method for modelling observed data, illustrated using the simple set-up of a one-dimensional harmonic oscillator. We demonstrate that nuisance parameters describing the modelled system's orientation with respect to the observer - e.g. an external galaxy's inclination or the Sun's position in the Milky Way - as well as the parameters of an external gravitational field can be optimized simultaneously with the particle weights. We develop a method for sampling from the high-dimensional uncertainty distribution of the particle weights. We combine this in a Gibbs sampler with samplers for the nuisance and potential parameters to explore the uncertainty distribution of the full set of parameters. We illustrate our M2M improvements by modelling the vertical density and kinematics of F-type stars in Gaia DR1. The novel M2M method proposed here allows full probabilistic modelling of steady-state dynamical systems, allowing uncertainties on the non-parametric distribution function and on nuisance parameters to be taken into account when constraining the dark and baryonic masses of stellar systems.

Towards quantifying uncertainty in Greenland's contribution to 21st century sea-level rise

NASA Astrophysics Data System (ADS)

Perego, M.; Tezaur, I.; Price, S. F.; Jakeman, J.; Eldred, M.; Salinger, A.; Hoffman, M. J.

2015-12-01

We present recent work towards developing a methodology for quantifying uncertainty in Greenland's 21st century contribution to sea-level rise. While we focus on uncertainties associated with the optimization and calibration of the basal sliding parameter field, the methodology is largely generic and could be applied to other (or multiple) sets of uncertain model parameter fields. The first step in the workflow is the solution of a large-scale, deterministic inverse problem, which minimizes the mismatch between observed and computed surface velocities by optimizing the two-dimensional coefficient field in a linear-friction sliding law. We then expand the deviation in this coefficient field from its estimated "mean" state using a reduced basis of Karhunen-Loeve Expansion (KLE) vectors. A Bayesian calibration is used to determine the optimal coefficient values for this expansion. The prior for the Bayesian calibration can be computed using the Hessian of the deterministic inversion or using an exponential covariance kernel. The posterior distribution is then obtained using Markov Chain Monte Carlo run on an emulator of the forward model. Finally, the uncertainty in the modeled sea-level rise is obtained by performing an ensemble of forward propagation runs. We present and discuss preliminary results obtained using a moderate-resolution model of the Greenland Ice sheet. As demonstrated in previous work, the primary difficulty in applying the complete workflow to realistic, high-resolution problems is that the effective dimension of the parameter space is very large.

Clustering algorithms for identifying core atom sets and for assessing the precision of protein structure ensembles.

PubMed

Snyder, David A; Montelione, Gaetano T

2005-06-01

An important open question in the field of NMR-based biomolecular structure determination is how best to characterize the precision of the resulting ensemble of structures. Typically, the RMSD, as minimized in superimposing the ensemble of structures, is the preferred measure of precision. However, the presence of poorly determined atomic coordinates and multiple "RMSD-stable domains"--locally well-defined regions that are not aligned in global superimpositions--complicate RMSD calculations. In this paper, we present a method, based on a novel, structurally defined order parameter, for identifying a set of core atoms to use in determining superimpositions for RMSD calculations. In addition we present a method for deciding whether to partition that core atom set into "RMSD-stable domains" and, if so, how to determine partitioning of the core atom set. We demonstrate our algorithm and its application in calculating statistically sound RMSD values by applying it to a set of NMR-derived structural ensembles, superimposing each RMSD-stable domain (or the entire core atom set, where appropriate) found in each protein structure under consideration. A parameter calculated by our algorithm using a novel, kurtosis-based criterion, the epsilon-value, is a measure of precision of the superimposition that complements the RMSD. In addition, we compare our algorithm with previously described algorithms for determining core atom sets. The methods presented in this paper for biomolecular structure superimposition are quite general, and have application in many areas of structural bioinformatics and structural biology.

Optimisation of dispersion parameters of Gaussian plume model for CO₂ dispersion.

PubMed

Liu, Xiong; Godbole, Ajit; Lu, Cheng; Michal, Guillaume; Venton, Philip

2015-11-01

The carbon capture and storage (CCS) and enhanced oil recovery (EOR) projects entail the possibility of accidental release of carbon dioxide (CO2) into the atmosphere. To quantify the spread of CO2 following such release, the 'Gaussian' dispersion model is often used to estimate the resulting CO2 concentration levels in the surroundings. The Gaussian model enables quick estimates of the concentration levels. However, the traditionally recommended values of the 'dispersion parameters' in the Gaussian model may not be directly applicable to CO2 dispersion. This paper presents an optimisation technique to obtain the dispersion parameters in order to achieve a quick estimation of CO2 concentration levels in the atmosphere following CO2 blowouts. The optimised dispersion parameters enable the Gaussian model to produce quick estimates of CO2 concentration levels, precluding the necessity to set up and run much more complicated models. Computational fluid dynamics (CFD) models were employed to produce reference CO2 dispersion profiles in various atmospheric stability classes (ASC), different 'source strengths' and degrees of ground roughness. The performance of the CFD models was validated against the 'Kit Fox' field measurements, involving dispersion over a flat horizontal terrain, both with low and high roughness regions. An optimisation model employing a genetic algorithm (GA) to determine the best dispersion parameters in the Gaussian plume model was set up. Optimum values of the dispersion parameters for different ASCs that can be used in the Gaussian plume model for predicting CO2 dispersion were obtained.

Processing of meteorological data with ultrasonic thermoanemometers

NASA Astrophysics Data System (ADS)

Telminov, A. E.; Bogushevich, A. Ya.; Korolkov, V. A.; Botygin, I. A.

2017-11-01

The article describes a software system intended for supporting scientific researches of the atmosphere during the processing of data gathered by multi-level ultrasonic complexes for automated monitoring of meteorological and turbulent parameters in the ground layer of the atmosphere. The system allows to process files containing data sets of temperature instantaneous values, three orthogonal components of wind speed, humidity and pressure. The processing task execution is done in multiple stages. During the first stage, the system executes researcher's query for meteorological parameters. At the second stage, the system computes series of standard statistical meteorological field properties, such as averages, dispersion, standard deviation, asymmetry coefficients, excess, correlation etc. The third stage is necessary to prepare for computing the parameters of atmospheric turbulence. The computation results are displayed to user and stored at hard drive.

Static axisymmetric equilibria in general relativistic magnetohydrodynamics

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

Nunez, Manuel

2008-01-15

While the definition of static equilibria is not clear in a general relativistic context, in many cases of astrophysical interest a natural 3+1 split exists which allows us to define physically meaningful spatial and temporal coordinates. We study the possibility of axisymmetric magnetohydrodynamic equilibria in this setting. The presence of a nontrivial shift velocity provides a constraint not present in the Newtonian case, while the momentum equation may be set in a Grad-Shafranov-like form with the presence of additional terms involving the space-time metric coefficients. It is found that whenever the magnetic field or the shift velocity possesses poloidal component,more » the existence of even local static equilibria demands that the metric parameters satisfy such strong conditions that these equilibria are extremely unlikely. Only very particular cases such as purely toroidal fields and shifts yield existence of equilibria, provided we are able to choose arbitrarily the plasma pressure and density.« less

Magnetic field fluctuations analysis for the ion trap implementation of the quantum Rabi model in the deep strong coupling regime

NASA Astrophysics Data System (ADS)

Puebla, Ricardo; Casanova, Jorge; Plenio, Martin B.

2018-03-01

The dynamics of the quantum Rabi model (QRM) in the deep strong coupling regime is theoretically analyzed in a trapped-ion set-up. Recognizably, the main hallmark of this regime is the emergence of collapses and revivals, whose faithful observation is hindered under realistic magnetic dephasing noise. Here, we discuss how to attain a faithful implementation of the QRM in the deep strong coupling regime which is robust against magnetic field fluctuations and at the same time provides a large tunability of the simulated parameters. This is achieved by combining standing wave laser configuration with continuous dynamical decoupling. In addition, we study the role that amplitude fluctuations play to correctly attain the QRM using the proposed method. In this manner, the present work further supports the suitability of continuous dynamical decoupling techniques in trapped-ion settings to faithfully realize different interacting dynamics.

Analysis of material parameter effects on fluidlastic isolators performance

NASA Astrophysics Data System (ADS)

Cheng, Q. Y.; Deng, J. H.; Feng, Z. Z.; Qian, F.

2018-01-01

Control of vibration in helicopters has always been a complex and challenging task. The fluidlastic isolators become more and more widely used because the fluids are non-toxic, non-corrosive, nonflammable, and compatible with most elastomers and adhesives. In the field of the fluidlastic isolators design, the selection of design parameters of fluid and rubber is very important to obtain efficient vibration-suppressed. Aiming at getting the property of fluidlastic isolator to material design parameters, a dynamic equation is set up based on the dynamic theory. And the dynamic analysis is carried out. The influences of design parameters on the property of fluidlastic isolator are calculated. The material parameters examined are the properties of fluid and rubber. Analysis results showed that the design parameters such as density of fluid, viscosity coefficient of fluid, stiffness of rubber (K1) and loss coefficient of rubber have obvious influence on the performance of isolator. Base on the results of the study it is concluded that the efficient vibration-suppressed can be obtained by the selection of design parameters.

Determination of the mobility profile in GaAs-MESFETs. Thesis

NASA Technical Reports Server (NTRS)

Prost, W.

1985-01-01

A process for measuring charge carrier mobility for gallium-arsenide metal semiconductor field effect transistors is described in an attempt to optimize the relationship between this factor and production. The measuring procedure allows an actual determination of local mobility in the channel. The physical basis for the process and features of the measuring room are outlined. The measuring technique is described and recommendations are made for setting measuring parameters.

Differential cross sections in a thick brane world scenario

NASA Astrophysics Data System (ADS)

Pedraza, Omar; Arceo, R.; López, L. A.; Cerón, V. E.

2018-04-01

The elastic differential cross section is calculated at low energies for the elements He and Ne using an effective 4D electromagnetic potential coming from the contribution of the massive Kaluza-Klein modes of the 5D vector field in a thick brane scenario. The length scale is adjusted in the potential to compare with known experimental data and to set bounds for the parameter of the model.

One-dimensional MHD simulations of MTF systems with compact toroid targets and spherical liners

NASA Astrophysics Data System (ADS)

Khalzov, Ivan; Zindler, Ryan; Barsky, Sandra; Delage, Michael; Laberge, Michel

2017-10-01

One-dimensional (1D) MHD code is developed in General Fusion (GF) for coupled plasma-liner simulations in magnetized target fusion (MTF) systems. The main goal of these simulations is to search for optimal parameters of MTF reactor, in which spherical liquid metal liner compresses compact toroid plasma. The code uses Lagrangian description for both liner and plasma. The liner is represented as a set of spherical shells with fixed masses while plasma is discretized as a set of nested tori with circular cross sections and fixed number of particles between them. All physical fields are 1D functions of either spherical (liner) or small toroidal (plasma) radius. Motion of liner and plasma shells is calculated self-consistently based on applied forces and equations of state. Magnetic field is determined by 1D profiles of poloidal and toroidal fluxes - they are advected with shells and diffuse according to local resistivity, this also accounts for flux leakage into the liner. Different plasma transport models are implemented, this allows for comparison with ongoing GF experiments. Fusion power calculation is included into the code. We performed a series of parameter scans in order to establish the underlying dependencies of the MTF system and find the optimal reactor design point.

Molecular dynamics study of some non-hydrogen-bonding base pair DNA strands

NASA Astrophysics Data System (ADS)

Tiwari, Rakesh K.; Ojha, Rajendra P.; Tiwari, Gargi; Pandey, Vishnudatt; Mall, Vijaysree

2018-05-01

In order to elucidate the structural activity of hydrophobic modified DNA, the DMMO2-D5SICS, base pair is introduced as a constituent in different set of 12-mer and 14-mer DNA sequences for the molecular dynamics (MD) simulation in explicit water solvent. AMBER 14 force field was employed for each set of duplex during the 200ns production-dynamics simulation in orthogonal-box-water solvent by the Particle-Mesh-Ewald (PME) method in infinite periodic boundary conditions (PBC) to determine conformational parameters of the complex. The force-field parameters of modified base-pair were calculated by Gaussian-code using Hartree-Fock /ab-initio methodology. RMSD Results reveal that the conformation of the duplex is sequence dependent and the binding energy of the complex depends on the position of the modified base-pair in the nucleic acid strand. We found that non-bonding energy had a significant contribution to stabilising such type of duplex in comparison to electrostatic energy. The distortion produced within strands by such type of base-pair was local and destabilised the duplex integrity near to substitution, moreover the binding energy of duplex depends on the position of substitution of hydrophobic base-pair and the DNA sequence and strongly supports the corresponding experimental study.

Effect of Synthesis Temperature on Structure and Magnetic Properties of (La,Nd)0.7Sr0.3MnO3 Nanoparticles.

PubMed

Shlapa, Yulia; Solopan, Sergii; Bodnaruk, Andrii; Kulyk, Mykola; Kalita, Viktor; Tykhonenko-Polishchuk, Yulia; Tovstolytkin, Alexandr; Belous, Anatolii

2017-12-01

Two sets of Nd-doped La 0.7 Sr 0.3 MnO 3 nanoparticles were synthesized via sol-gel method with further heat treatment at 1073 and 1573 K, respectively. Crystallographic and magnetic properties of obtained nanoparticles were studied, and the effect of synthesis conditions on these properties was investigated. According to X-ray data, all particles crystallized in the distorted perovskite structure. Magnetic parameters, such as saturation magnetization, coercivity, Curie temperature, and specific loss power, which is released on the exposure of an ensemble of nanoparticles to AC magnetic field, were determined for both sets of samples. The correlation between the values of Curie temperature and maximal heating temperature under AC magnetic field was found. It was revealed that for the samples synthesized at 1573 K, the dependences of crystallographic and magnetic parameters on Nd content were monotonous, while for the samples synthesized at 1073 K, they were non-monotonous. It was concluded that Nd-doped La 0.7 Sr 0.3 MnO 3 nanoparticles are promising materials for self-controlled magnetic hyperthermia applications, but the researchers should be aware of the unusual behavior of the particles synthesized at relatively low temperatures.

Regularized solution of a nonlinear problem in electromagnetic sounding

NASA Astrophysics Data System (ADS)

Piero Deidda, Gian; Fenu, Caterina; Rodriguez, Giuseppe

2014-12-01

Non destructive investigation of soil properties is crucial when trying to identify inhomogeneities in the ground or the presence of conductive substances. This kind of survey can be addressed with the aid of electromagnetic induction measurements taken with a ground conductivity meter. In this paper, starting from electromagnetic data collected by this device, we reconstruct the electrical conductivity of the soil with respect to depth, with the aid of a regularized damped Gauss-Newton method. We propose an inversion method based on the low-rank approximation of the Jacobian of the function to be inverted, for which we develop exact analytical formulae. The algorithm chooses a relaxation parameter in order to ensure the positivity of the solution and implements various methods for the automatic estimation of the regularization parameter. This leads to a fast and reliable algorithm, which is tested on numerical experiments both on synthetic data sets and on field data. The results show that the algorithm produces reasonable solutions in the case of synthetic data sets, even in the presence of a noise level consistent with real applications, and yields results that are compatible with those obtained by electrical resistivity tomography in the case of field data. Research supported in part by Regione Sardegna grant CRP2_686.

Study on Adaptive Parameter Determination of Cluster Analysis in Urban Management Cases

NASA Astrophysics Data System (ADS)

Fu, J. Y.; Jing, C. F.; Du, M. Y.; Fu, Y. L.; Dai, P. P.

2017-09-01

The fine management for cities is the important way to realize the smart city. The data mining which uses spatial clustering analysis for urban management cases can be used in the evaluation of urban public facilities deployment, and support the policy decisions, and also provides technical support for the fine management of the city. Aiming at the problem that DBSCAN algorithm which is based on the density-clustering can not realize parameter adaptive determination, this paper proposed the optimizing method of parameter adaptive determination based on the spatial analysis. Firstly, making analysis of the function Ripley's K for the data set to realize adaptive determination of global parameter MinPts, which means setting the maximum aggregation scale as the range of data clustering. Calculating every point object's highest frequency K value in the range of Eps which uses K-D tree and setting it as the value of clustering density to realize the adaptive determination of global parameter MinPts. Then, the R language was used to optimize the above process to accomplish the precise clustering of typical urban management cases. The experimental results based on the typical case of urban management in XiCheng district of Beijing shows that: The new DBSCAN clustering algorithm this paper presents takes full account of the data's spatial and statistical characteristic which has obvious clustering feature, and has a better applicability and high quality. The results of the study are not only helpful for the formulation of urban management policies and the allocation of urban management supervisors in XiCheng District of Beijing, but also to other cities and related fields.

Merging physical parameters and laboratory subjective ratings for the soundscape assessment of urban squares.

PubMed

Brambilla, Giovanni; Maffei, Luigi; Di Gabriele, Maria; Gallo, Veronica

2013-07-01

An experimental study was carried out in 20 squares in the center of Rome, covering a wide range of different uses, sonic environments, geometry, and architectural styles. Soundwalks along the perimeter of each square were performed during daylight and weekdays taking binaural and video recordings, as well as spot measurements of illuminance. The cluster analysis performed on the physical parameters, not only acoustic, provided two clusters that are in satisfactory agreement with the "a priori" classification. Applying the principal component analysis (PCA) to five physical parameters, two main components were obtained which might be associated to two environmental features, namely, "chaotic/calm" and "open/enclosed." On the basis of these two features, six squares were selected for the laboratory audio-video tests where 32 subjects took part filling in a questionnaire. The PCA performed on the subjective ratings on the sonic environment showed two main components which might be associated to two emotional meanings, namely, "calmness" and "vibrancy." The linear regression modeling between five objective parameters and the mean value of subjective ratings on chaotic/calm and enclosed/open attributes showed a good correlation. Notwithstanding these interesting results being limited to the specific data set, it is worth pointing out that the complexity of the soundscape quality assessment can be more comprehensively examined merging the field measurements of physical parameters with the subjective ratings provided by field and/or laboratory tests.

Demonstration of a vectorial optical field generator with adaptive close loop control.

PubMed

Chen, Jian; Kong, Lingjiang; Zhan, Qiwen

2017-12-01

We experimentally demonstrate a vectorial optical field generator (VOF-Gen) with an adaptive close loop control. The close loop control capability is illustrated with the calibration of polarization modulation of the system. To calibrate the polarization ratio modulation, we generate 45° linearly polarized beam and make it propagate through a linear analyzer whose transmission axis is orthogonal to the incident beam. For the retardation calibration, circularly polarized beam is employed and a circular polarization analyzer with the opposite chirality is placed in front of the CCD as the detector. In both cases, the close loop control automatically changes the value of the corresponding calibration parameters in the pre-set ranges to generate the phase patterns applied to the spatial light modulators and records the intensity distribution of the output beam by the CCD camera. The optimized calibration parameters are determined corresponding to the minimum total intensity in each case. Several typical kinds of vectorial optical beams are created with and without the obtained calibration parameters, and the full Stokes parameter measurements are carried out to quantitatively analyze the polarization distribution of the generated beams. The comparisons among these results clearly show that the obtained calibration parameters could remarkably improve the accuracy of the polarization modulation of the VOF-Gen, especially for generating elliptically polarized beam with large ellipticity, indicating the significance of the presented close loop in enhancing the performance of the VOF-Gen.

An intelligent detection method for high-field asymmetric waveform ion mobility spectrometry.

PubMed

Li, Yue; Yu, Jianwen; Ruan, Zhiming; Chen, Chilai; Chen, Ran; Wang, Han; Liu, Youjiang; Wang, Xiaozhi; Li, Shan

2018-04-01

In conventional high-field asymmetric waveform ion mobility spectrometry signal acquisition, multi-cycle detection is time consuming and limits somewhat the technique's scope for rapid field detection. In this study, a novel intelligent detection approach has been developed in which a threshold was set on the relative error of α parameters, which can eliminate unnecessary time spent on detection. In this method, two full-spectrum scans were made in advance to obtain the estimated compensation voltage at different dispersion voltages, resulting in a narrowing down of the whole scan area to just the peak area(s) of interest. This intelligent detection method can reduce the detection time to 5-10% of that of the original full-spectrum scan in a single cycle.

Plasma separation from magnetic field lines in a magnetic nozzle

NASA Technical Reports Server (NTRS)

Kaufman, D. A.; Goodwin, D. G.; Sercel, J. C.

1993-01-01

This paper discusses conditions for separation of a plasma from the magnetic field of a magnetic nozzle. The analysis assumes a collisionless, quasineutral plasma, and therefore the results represent a lower bound on the amount of detachment possible for a given set of plasma conditions. We show that collisionless separation can occur because finite electron mass inhibits the flow of azimuthal currents in the nozzle. Separation conditions are governed by a parameter G which depends on plasma and nozzle conditions. Several methods of improving plasma detachment are presented, including moving the plasma generation zone downstream from the region of strongest magnetic field and using dual magnets to focus the plasma beam. Plasma detachment can be enhanced by manipulation of the nozzle configuration.

Vegetation and soils field research data base: Experiment summaries

NASA Technical Reports Server (NTRS)

Biehl, L. L.; Daughtry, C. S. T.; Bauer, M. E.

1984-01-01

Understanding of the relationships between the optical, spectral characteristics and important biological-physical parameters of earth-surface features can best be obtained by carefully controlled studies over fields and plots where complete data describing the condition of targets are attainable and where frequent, timely spectral measurement can be obtained. Development of a vegetation and soils field research data base was initiated in 1972 at Purdue University's Laboratory for Applications of Remote Sensing and expanded in the fall of 1974 by NASA as part of LACIE. Since then, over 250,000 truck-mounted and helicopter-borne spectrometer/multiband radiometer observations have been obtained of more than 50 soil series and 20 species of crops, grasses, and trees. These data are supplemented by an extensive set of biophysical and meteorological data acquired during each mission. The field research data form one of the most complete and best-documented data sets acquired for agricultural remote sensing research. Thus, they are well-suited to serve as a data base for research to: (1) quantiatively determine the relationships of spectral and biophysical characteristics of vegetation, (2) define future sensor systems, and (3) develop advanced data analysis techniques.

Two-Step Forecast of Geomagnetic Storm Using Coronal Mass Ejection and Solar Wind Condition

NASA Technical Reports Server (NTRS)

Kim, R.-S.; Moon, Y.-J.; Gopalswamy, N.; Park, Y.-D.; Kim, Y.-H.

2014-01-01

To forecast geomagnetic storms, we had examined initially observed parameters of coronal mass ejections (CMEs) and introduced an empirical storm forecast model in a previous study. Now we suggest a two-step forecast considering not only CME parameters observed in the solar vicinity but also solar wind conditions near Earth to improve the forecast capability. We consider the empirical solar wind criteria derived in this study (Bz = -5 nT or Ey = 3 mV/m for t = 2 h for moderate storms with minimum Dst less than -50 nT) (i.e. Magnetic Field Magnitude, B (sub z) less than or equal to -5 nanoTeslas or duskward Electrical Field, E (sub y) greater than or equal to 3 millivolts per meter for time greater than or equal to 2 hours for moderate storms with Minimum Disturbance Storm Time, Dst less than -50 nanoTeslas) and a Dst model developed by Temerin and Li (2002, 2006) (TL [i.e. Temerin Li] model). Using 55 CME-Dst pairs during 1997 to 2003, our solar wind criteria produce slightly better forecasts for 31 storm events (90 percent) than the forecasts based on the TL model (87 percent). However, the latter produces better forecasts for 24 nonstorm events (88 percent), while the former correctly forecasts only 71 percent of them. We then performed the two-step forecast. The results are as follows: (i) for 15 events that are incorrectly forecasted using CME parameters, 12 cases (80 percent) can be properly predicted based on solar wind conditions; (ii) if we forecast a storm when both CME and solar wind conditions are satisfied (n, i.e. cap operator - the intersection set that is comprised of all the elements that are common to both), the critical success index becomes higher than that from the forecast using CME parameters alone, however, only 25 storm events (81 percent) are correctly forecasted; and (iii) if we forecast a storm when either set of these conditions is satisfied (?, i.e. cup operator - the union set that is comprised of all the elements of either or both), all geomagnetic storms are correctly forecasted.

Constraining cosmologies with fundamental constants - I. Quintessence and K-essence

NASA Astrophysics Data System (ADS)

Thompson, Rodger I.; Martins, C. J. A. P.; Vielzeuf, P. E.

2013-01-01

Many cosmological models invoke rolling scalar fields to account for the observed acceleration of the expansion of the Universe. These theories generally include a potential V(φ) which is a function of the scalar field φ. Although V(φ) can be represented by a very diverse set of functions, recent work has shown that under some conditions, such as the slow-roll conditions, the equation of state parameter w is either independent of the form of V(φ) or part of family of solutions with only a few parameters. In realistic models of this type the scalar field couples to other sectors of the model leading to possibly observable changes in the fundamental constants such as the fine structure constant α and the proton to electron mass ratio μ. Although the current situation on a possible variance of α is complicated, there are firm limitations on the variance of μ in the early universe. This paper explores the limits this puts on the validity of various cosmologies that invoke rolling scalar fields. We find that the limit on the variation of μ puts significant constraints on the product of a cosmological parameter w + 1 and a new physics parameter ζ2μ, the coupling constant between μ and the rolling scalar field. Even when the cosmologies are restricted to very slow roll conditions either the value of ζμ must be at the lower end of or less than its expected values or the value of w + 1 must be restricted to values vanishingly close to 0. This implies that either the rolling scalar field is very weakly coupled to the electromagnetic field, small ζμ, very weakly coupled to gravity, (w + 1) ≈ 0 or both. These results stress that adherence to the measured invariance in μ is a very significant test of the validity of any proposed cosmology and any new physics it requires. The limits on the variation of μ also produces a significant tension with the reported changes in the value of α.

An Examination of Potential Causes of the Persistent Capillary Fringe Extension Observed During a Pumping Test in an Unconfined Aquifer

NASA Astrophysics Data System (ADS)

Bunn, M. I.; Jones, J.; Endres, A. L.

2008-12-01

Hydrogeologists quantify the properties of unconfined aquifers by analyzing the data from pumping tests. The most appropriate method of incorporating flow contributions from the vadose zone into these analyses has been the subject of debate for decades. Recently, a highly detailed data set was collected during a seven- day pumping test at CFB Borden, Ontario (Bevan et al., 2005) which has allowed a close examination of the vadose zone response to pumping. Water table drawdown was monitored using pressure transducers in 11 monitoring wells, while moisture profiles were collected 19 times during the 7-day test using neutron logging. The Borden aquifer system is quite homogeneous, and numerical simulations using the variably saturated model InHM resulted in excellent reproduction of the observed hydraulic head drawdowns. Conversely, the simulated moisture profiles correlated poorly with neutron-logging-derived observed profiles. Specifically, the field results show delayed drawdown in the vadose zone, resulting in a persistent and significant extension of the capillary fringe, with the shape of the moisture profile remaining constant through the transition zone. Numerical simulations using various forms of the capillary pressure-saturation relationship with reasonable parameter sets were unable produce the extension. Neutron moisture profiles were selected from three locations (3, 5, and 15 m radial distance from the pumping well) at which an adjacent shallow deep piezometer pair could be used to accurately estimate water table location. Using this data in conjunction with the inverse modeling tool PEST, a set of van Genuchten capillary pressure-saturation parameters was generated to match each observed moisture profile. Horizontal and vertical hydraulic gradients and flow rates at the water table were generated using model output and compared to the fitted parameters. The van Genuchten parameter n was found to have significant scatter in both profile location and observation time when compared to any of the modeled results. The van Genuchten parameter alpha was found to vary linearly as a function of horizontal hydraulic gradient; further the results from all observation locations and times were found to follow the same linear relationship. The likely effects of consolidation, entrapped air, heterogeneity, and hydraulic gradients on the observed moisture profile were also evaluated. Results indicate a need for further investigation into the applicability of laboratory derived steady-state water retention curves for field scale simulations.

Bayesian Modeling of Exposure and Airflow Using Two-Zone Models

PubMed Central

Zhang, Yufen; Banerjee, Sudipto; Yang, Rui; Lungu, Claudiu; Ramachandran, Gurumurthy

2009-01-01

Mathematical modeling is being increasingly used as a means for assessing occupational exposures. However, predicting exposure in real settings is constrained by lack of quantitative knowledge of exposure determinants. Validation of models in occupational settings is, therefore, a challenge. Not only do the model parameters need to be known, the models also need to predict the output with some degree of accuracy. In this paper, a Bayesian statistical framework is used for estimating model parameters and exposure concentrations for a two-zone model. The model predicts concentrations in a zone near the source and far away from the source as functions of the toluene generation rate, air ventilation rate through the chamber, and the airflow between near and far fields. The framework combines prior or expert information on the physical model along with the observed data. The framework is applied to simulated data as well as data obtained from the experiments conducted in a chamber. Toluene vapors are generated from a source under different conditions of airflow direction, the presence of a mannequin, and simulated body heat of the mannequin. The Bayesian framework accounts for uncertainty in measurement as well as in the unknown rate of airflow between the near and far fields. The results show that estimates of the interzonal airflow are always close to the estimated equilibrium solutions, which implies that the method works efficiently. The predictions of near-field concentration for both the simulated and real data show nice concordance with the true values, indicating that the two-zone model assumptions agree with the reality to a large extent and the model is suitable for predicting the contaminant concentration. Comparison of the estimated model and its margin of error with the experimental data thus enables validation of the physical model assumptions. The approach illustrates how exposure models and information on model parameters together with the knowledge of uncertainty and variability in these quantities can be used to not only provide better estimates of model outputs but also model parameters. PMID:19403840

Center-to-Limb Variation of Deprojection Errors in SDO/HMI Vector Magnetograms

NASA Astrophysics Data System (ADS)

Falconer, David; Moore, Ronald; Barghouty, Nasser; Tiwari, Sanjiv K.; Khazanov, Igor

2015-04-01

For use in investigating the magnetic causes of coronal heating in active regions and for use in forecasting an active region’s productivity of major CME/flare eruptions, we have evaluated various sunspot-active-region magnetic measures (e.g., total magnetic flux, free-magnetic-energy proxies, magnetic twist measures) from HMI Active Region Patches (HARPs) after the HARP has been deprojected to disk center. From a few tens of thousand HARP vector magnetograms (of a few hundred sunspot active regions) that have been deprojected to disk center, we have determined that the errors in the whole-HARP magnetic measures from deprojection are negligibly small for HARPS deprojected from distances out to 45 heliocentric degrees. For some purposes the errors from deprojection are tolerable out to 60 degrees. We obtained this result by the following process. For each whole-HARP magnetic measure: 1) for each HARP disk passage, normalize the measured values by the measured value for that HARP at central meridian; 2) then for each 0.05 Rs annulus, average the values from all the HARPs in the annulus. This results in an average normalized value as a function of radius for each measure. Assuming no deprojection errors and that, among a large set of HARPs, the measure is as likely to decrease as to increase with HARP distance from disk center, the average of each annulus is expected to be unity, and, for a statistically large sample, the amount of deviation of the average from unity estimates the error from deprojection effects. The deprojection errors arise from 1) errors in the transverse field being deprojected into the vertical field for HARPs observed at large distances from disk center, 2) increasingly larger foreshortening at larger distances from disk center, and 3) possible errors in transverse-field-direction ambiguity resolution.From the compiled set of measured vales of whole-HARP magnetic nonpotentiality parameters measured from deprojected HARPs, we have examined the relation between each nonpotentiality parameter and the speed of CMEs from the measured active regions. For several different nonpotentiality parameters we find there is an upper limit to the CME speed, the limit increasing as the value of the parameter increases.

An Adaptive Kalman Filter using a Simple Residual Tuning Method

NASA Technical Reports Server (NTRS)

Harman, Richard R.

1999-01-01

One difficulty in using Kalman filters in real world situations is the selection of the correct process noise, measurement noise, and initial state estimate and covariance. These parameters are commonly referred to as tuning parameters. Multiple methods have been developed to estimate these parameters. Most of those methods such as maximum likelihood, subspace, and observer Kalman Identification require extensive offline processing and are not suitable for real time processing. One technique, which is suitable for real time processing, is the residual tuning method. Any mismodeling of the filter tuning parameters will result in a non-white sequence for the filter measurement residuals. The residual tuning technique uses this information to estimate corrections to those tuning parameters. The actual implementation results in a set of sequential equations that run in parallel with the Kalman filter. Equations for the estimation of the measurement noise have also been developed. These algorithms are used to estimate the process noise and measurement noise for the Wide Field Infrared Explorer star tracker and gyro.

CosmoSIS: A system for MC parameter estimation

DOE PAGES

Bridle, S.; Dodelson, S.; Jennings, E.; ...

2015-12-23

CosmoSIS is a modular system for cosmological parameter estimation, based on Markov Chain Monte Carlo and related techniques. It provides a series of samplers, which drive the exploration of the parameter space, and a series of modules, which calculate the likelihood of the observed data for a given physical model, determined by the location of a sample in the parameter space. While CosmoSIS ships with a set of modules that calculate quantities of interest to cosmologists, there is nothing about the framework itself, nor in the Markov Chain Monte Carlo technique, that is specific to cosmology. Thus CosmoSIS could bemore » used for parameter estimation problems in other fields, including HEP. This paper describes the features of CosmoSIS and show an example of its use outside of cosmology. Furthermore, it also discusses how collaborative development strategies differ between two different communities: that of HEP physicists, accustomed to working in large collaborations, and that of cosmologists, who have traditionally not worked in large groups.« less

Image Discrimination Models With Stochastic Channel Selection

NASA Technical Reports Server (NTRS)

Ahumada, Albert J., Jr.; Beard, Bettina L.; Null, Cynthia H. (Technical Monitor)

1995-01-01

Many models of human image processing feature a large fixed number of channels representing cortical units varying in spatial position (visual field direction and eccentricity) and spatial frequency (radial frequency and orientation). The values of these parameters are usually sampled at fixed values selected to ensure adequate overlap considering the bandwidth and/or spread parameters, which are usually fixed. Even high levels of overlap does not always ensure that the performance of the model will vary smoothly with image translation or scale changes. Physiological measurements of bandwidth and/or spread parameters result in a broad distribution of estimated parameter values and the prediction of some psychophysical results are facilitated by the assumption that these parameters also take on a range of values. Selecting a sample of channels from a continuum of channels rather than using a fixed set can make model performance vary smoothly with changes in image position, scale, and orientation. It also facilitates the addition of spatial inhomogeneity, nonlinear feature channels, and focus of attention to channel models.

New Microwave-Based Missions Applications for Rainfed Crops Characterization

NASA Astrophysics Data System (ADS)

Sánchez, N.; Lopez-Sanchez, J. M.; Arias-Pérez, B.; Valcarce-Diñeiro, R.; Martínez-Fernández, J.; Calvo-Heras, J. M.; Camps, A.; González-Zamora, A.; Vicente-Guijalba, F.

2016-06-01

A multi-temporal/multi-sensor field experiment was conducted within the Soil Moisture Measurement Stations Network of the University of Salamanca (REMEDHUS) in Spain, in order to retrieve useful information from satellite Synthetic Aperture Radar (SAR) and upcoming Global Navigation Satellite Systems Reflectometry (GNSS-R) missions. The objective of the experiment was first to identify which radar observables are most sensitive to the development of crops, and then to define which crop parameters the most affect the radar signal. A wide set of radar variables (backscattering coefficients and polarimetric indicators) acquired by Radarsat-2 were analyzed and then exploited to determine variables characterizing the crops. Field measurements were fortnightly taken at seven cereals plots between February and July, 2015. This work also tried to optimize the crop characterization through Landsat-8 estimations, testing and validating parameters such as the leaf area index, the fraction of vegetation cover and the vegetation water content, among others. Some of these parameters showed significant and relevant correlation with the Landsat-derived Normalized Difference Vegetation Index (R>0.60). Regarding the radar observables, the parameters the best characterized were biomass and height, which may be explored for inversion using SAR data as an input. Moreover, the differences in the correlations found for the different crops under study types suggested a way to a feasible classification of crops.

Regarding to the Variance Analysis of Regression Equation of the Surface Roughness obtained by End Milling process of 7136 Aluminium Alloy

NASA Astrophysics Data System (ADS)

POP, A. B.; ȚÎȚU, M. A.

2016-11-01

In the metal cutting process, surface quality is intrinsically related to the cutting parameters and to the cutting tool geometry. At the same time, metal cutting processes are closely related to the machining costs. The purpose of this paper is to reduce manufacturing costs and processing time. A study was made, based on the mathematical modelling of the average of the absolute value deviation (Ra) resulting from the end milling process on 7136 aluminium alloy, depending on cutting process parameters. The novel element brought by this paper is the 7136 aluminium alloy type, chosen to conduct the experiments, which is a material developed and patented by Universal Alloy Corporation. This aluminium alloy is used in the aircraft industry to make parts from extruded profiles, and it has not been studied for the proposed research direction. Based on this research, a mathematical model of surface roughness Ra was established according to the cutting parameters studied in a set experimental field. A regression analysis was performed, which identified the quantitative relationships between cutting parameters and the surface roughness. Using the variance analysis ANOVA, the degree of confidence for the achieved results by the regression equation was determined, and the suitability of this equation at every point of the experimental field.

Refined Dummy Atom Model of Mg(2+) by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy.

PubMed

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.

Dynamical structure of magnetized dissipative accretion flow around black holes

NASA Astrophysics Data System (ADS)

Sarkar, Biplob; Das, Santabrata

2016-09-01

We study the global structure of optically thin, advection dominated, magnetized accretion flow around black holes. We consider the magnetic field to be turbulent in nature and dominated by the toroidal component. With this, we obtain the complete set of accretion solutions for dissipative flows where bremsstrahlung process is regarded as the dominant cooling mechanism. We show that rotating magnetized accretion flow experiences virtual barrier around black hole due to centrifugal repulsion that can trigger the discontinuous transition of the flow variables in the form of shock waves. We examine the properties of the shock waves and find that the dynamics of the post-shock corona (PSC) is controlled by the flow parameters, namely viscosity, cooling rate and strength of the magnetic field, respectively. We separate the effective region of the parameter space for standing shock and observe that shock can form for wide range of flow parameters. We obtain the critical viscosity parameter that allows global accretion solutions including shocks. We estimate the energy dissipation at the PSC from where a part of the accreting matter can deflect as outflows and jets. We compare the maximum energy that could be extracted from the PSC and the observed radio luminosity values for several supermassive black hole sources and the observational implications of our present analysis are discussed.

Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation.

PubMed

Guo, Zuojun; Li, Bo; Dzubiella, Joachim; Cheng, Li-Tien; McCammon, J Andrew; Che, Jianwei

2013-03-12

In this article, we systematically apply a novel implicit-solvent model, the variational implicit-solvent model (VISM) together with the Coulomb-Field Approximation (CFA), to calculate the hydration free energy of a large set of small organic molecules. Because these molecules have been studied in detail by molecular dynamics simulations and other implicit-solvent models, they provide a good benchmark for evaluating the performance of VISM-CFA. With all-atom Amber force field parameters, VISM-CFA is able to reproduce well not only the experimental and MD simulated total hydration free energy but also the polar and nonpolar contributions individually. The correlation between VISM-CFA and experiments is R 2 = 0.763 for the total hydration free energy, with a root-mean-square deviation (RMSD) of 1.83 kcal/mol, and the correlation to results from TIP3P explicit water MD simulations is R 2 = 0.839 with a RMSD = 1.36 kcal/mol. In addition, we demonstrate that VISM captures dewetting phenomena in the p53/MDM2 complex and hydrophobic characteristics in the system. This work demonstrates that the level-set VISM-CFA can be used to study the energetic behavior of realistic molecular systems with complicated geometries in solvation, protein-ligand binding, protein-protein association, and protein folding processes.

Inverse modeling of geochemical and mechanical compaction in sedimentary basins

NASA Astrophysics Data System (ADS)

Colombo, Ivo; Porta, Giovanni Michele; Guadagnini, Alberto

2015-04-01

We study key phenomena driving the feedback between sediment compaction processes and fluid flow in stratified sedimentary basins formed through lithification of sand and clay sediments after deposition. Processes we consider are mechanic compaction of the host rock and the geochemical compaction due to quartz cementation in sandstones. Key objectives of our study include (i) the quantification of the influence of the uncertainty of the model input parameters on the model output and (ii) the application of an inverse modeling technique to field scale data. Proper accounting of the feedback between sediment compaction processes and fluid flow in the subsurface is key to quantify a wide set of environmentally and industrially relevant phenomena. These include, e.g., compaction-driven brine and/or saltwater flow at deep locations and its influence on (a) tracer concentrations observed in shallow sediments, (b) build up of fluid overpressure, (c) hydrocarbon generation and migration, (d) subsidence due to groundwater and/or hydrocarbons withdrawal, and (e) formation of ore deposits. Main processes driving the diagenesis of sediments after deposition are mechanical compaction due to overburden and precipitation/dissolution associated with reactive transport. The natural evolution of sedimentary basins is characterized by geological time scales, thus preventing direct and exhaustive measurement of the system dynamical changes. The outputs of compaction models are plagued by uncertainty because of the incomplete knowledge of the models and parameters governing diagenesis. Development of robust methodologies for inverse modeling and parameter estimation under uncertainty is therefore crucial to the quantification of natural compaction phenomena. We employ a numerical methodology based on three building blocks: (i) space-time discretization of the compaction process; (ii) representation of target output variables through a Polynomial Chaos Expansion (PCE); and (iii) model inversion (parameter estimation) within a maximum likelihood framework. In this context, the PCE-based surrogate model enables one to (i) minimize the computational cost associated with the (forward and inverse) modeling procedures leading to uncertainty quantification and parameter estimation, and (ii) compute the full set of Sobol indices quantifying the contribution of each uncertain parameter to the variability of target state variables. Results are illustrated through the simulation of one-dimensional test cases. The analyses focuses on the calibration of model parameters through literature field cases. The quality of parameter estimates is then analyzed as a function of number, type and location of data.

An integral equation-based numerical solver for Taylor states in toroidal geometries

NASA Astrophysics Data System (ADS)

O'Neil, Michael; Cerfon, Antoine J.

2018-04-01

We present an algorithm for the numerical calculation of Taylor states in toroidal and toroidal-shell geometries using an analytical framework developed for the solution to the time-harmonic Maxwell equations. Taylor states are a special case of what are known as Beltrami fields, or linear force-free fields. The scheme of this work relies on the generalized Debye source representation of Maxwell fields and an integral representation of Beltrami fields which immediately yields a well-conditioned second-kind integral equation. This integral equation has a unique solution whenever the Beltrami parameter λ is not a member of a discrete, countable set of resonances which physically correspond to spontaneous symmetry breaking. Several numerical examples relevant to magnetohydrodynamic equilibria calculations are provided. Lastly, our approach easily generalizes to arbitrary geometries, both bounded and unbounded, and of varying genus.

Estimation of electric fields and current from ground-based magnetometer data

NASA Technical Reports Server (NTRS)

Kamide, Y.; Richmond, A. D.

1984-01-01

Recent advances in numerical algorithms for estimating ionospheric electric fields and currents from groundbased magnetometer data are reviewed and evaluated. Tests of the adequacy of one such algorithm in reproducing large-scale patterns of electrodynamic parameters in the high-latitude ionosphere have yielded generally positive results, at least for some simple cases. Some encouraging advances in producing realistic conductivity models, which are a critical input, are pointed out. When the algorithms are applied to extensive data sets, such as the ones from meridian chain magnetometer networks during the IMS, together with refined conductivity models, unique information on instantaneous electric field and current patterns can be obtained. Examples of electric potentials, ionospheric currents, field-aligned currents, and Joule heating distributions derived from ground magnetic data are presented. Possible directions for future improvements are also pointed out.

Exemplifying the Effects of Parameterization Shortcomings in the Numerical Simulation of Geological Energy and Mass Storage

NASA Astrophysics Data System (ADS)

Dethlefsen, Frank; Tilmann Pfeiffer, Wolf; Schäfer, Dirk

2016-04-01

Numerical simulations of hydraulic, thermal, geomechanical, or geochemical (THMC-) processes in the subsurface have been conducted for decades. Often, such simulations are commenced by applying a parameter set that is as realistic as possible. Then, a base scenario is calibrated on field observations. Finally, scenario simulations can be performed, for instance to forecast the system behavior after varying input data. In the context of subsurface energy and mass storage, however, these model calibrations based on field data are often not available, as these storage actions have not been carried out so far. Consequently, the numerical models merely rely on the parameter set initially selected, and uncertainties as a consequence of a lack of parameter values or process understanding may not be perceivable, not mentioning quantifiable. Therefore, conducting THMC simulations in the context of energy and mass storage deserves a particular review of the model parameterization with its input data, and such a review so far hardly exists to the required extent. Variability or aleatory uncertainty exists for geoscientific parameter values in general, and parameters for that numerous data points are available, such as aquifer permeabilities, may be described statistically thereby exhibiting statistical uncertainty. In this case, sensitivity analyses for quantifying the uncertainty in the simulation resulting from varying this parameter can be conducted. There are other parameters, where the lack of data quantity and quality implies a fundamental changing of ongoing processes when such a parameter value is varied in numerical scenario simulations. As an example for such a scenario uncertainty, varying the capillary entry pressure as one of the multiphase flow parameters can either allow or completely inhibit the penetration of an aquitard by gas. As the last example, the uncertainty of cap-rock fault permeabilities and consequently potential leakage rates of stored gases into shallow compartments are regarded as recognized ignorance by the authors of this study, as no realistic approach exists to determine this parameter and values are best guesses only. In addition to these aleatory uncertainties, an equivalent classification is possible for rating epistemic uncertainties describing the degree of understanding processes such as the geochemical and hydraulic effects following potential gas intrusions from deeper reservoirs into shallow aquifers. As an outcome of this grouping of uncertainties, prediction errors of scenario simulations can be calculated by sensitivity analyses, if the uncertainties are identified as statistical. However, if scenario uncertainties exist or even recognized ignorance has to be attested to a parameter or a process in question, the outcomes of simulations mainly depend on the decision of the modeler by choosing parameter values or by interpreting the occurring of processes. In that case, the informative value of numerical simulations is limited by ambiguous simulation results, which cannot be refined without improving the geoscientific database through laboratory or field studies on a longer term basis, so that the effects of the subsurface use may be predicted realistically. This discussion, amended by a compilation of available geoscientific data to parameterize such simulations, will be presented in this study.

The torsional energy profile of 1,2-diphenylethane: an ab initio study

NASA Astrophysics Data System (ADS)

Ivanov, Petko M.

1997-08-01

Ab initio molecular orbital calculations were carried out for the antiperiplanar (ap), the synclinal (sc), phenyl/phenyl eclipsed (syn barrier), and phenyl/H eclipsed (ap/sc barrier) conformations of 1,2-diphenylethane, and the energy ordering of conformations thus obtained was compared with the torsional energy profile estimated with the MM2 and MM3 molecular mechanics force fields. The basis set effect on the results was studied at the restricted Hartree-Fock (RHF) self-consistent field (SCF) level of theory, and the electron correlation energies were corrected by the second-order (MP2) Møller-Plesset perturbation treatment using the 6-31G * basis set. The performance of a DFT model (Becke-style three-parameter hybrid method using the correlation functional of Lee, Yang and Parr, B3LYP) was also tested to assess relative energies of the conformations using two basis sets, 6-31G * and 6-311G **. The RHF and B3LYP results are qualitatively the same, while the MP2 calculations produced significant differences in the geometries and reversed the order of preference for the antiperiplanar and the synclinal conformations.

Magnetic resonance imaging protocols for examination of the neurocranium at 3 T.

PubMed

Schwindt, W; Kugel, H; Bachmann, R; Kloska, S; Allkemper, T; Maintz, D; Pfleiderer, B; Tombach, B; Heindel, W

2003-09-01

The increasing availability of high-field (3 T) MR scanners requires adapting and optimizing clinical imaging protocols to exploit the theoretically higher signal-to-noise ratio (SNR) of the higher field strength. Our aim was to establish reliable and stable protocols meeting the clinical demands for imaging the neurocranium at 3 T. Two hundred patients with a broad range of indications received an examination of the neurocranium with an appropriate assortment of imaging techniques at 3 T. Several imaging parameters were optimized. Keeping scan times comparable to those at 1.5 T we increased spatial resolution. Contrast-enhanced and non-enhanced T1-weighted imaging was best applying gradient-echo and inversion recovery (rather than spin-echo) techniques, respectively. For fluid-attenuated inversion recovery (FLAIR) imaging a TE of 120 ms yielded optimum contrast-to-noise ratio (CNR). High-resolution isotropic 3D data sets were acquired within reasonable scan times. Some artifacts were pronounced, but generally imaging profited from the higher SNR. We present a set of optimized examination protocols for neuroimaging at 3 T, which proved to be reliable in a clinical routine setting.

Turbulent magnetic fluctuations in laboratory reconnection

NASA Astrophysics Data System (ADS)

Von Stechow, Adrian; Grulke, Olaf; Klinger, Thomas

2016-07-01

The role of fluctuations and turbulence is an important question in astrophysics. While direct observations in space are rare and difficult dedicated laboratory experiments provide a versatile environment for the investigation of magnetic reconnection due to their good diagnostic access and wide range of accessible plasma parameters. As such, they also provide an ideal chance for the validation of space plasma reconnection theories and numerical simulation results. In particular, we studied magnetic fluctuations within reconnecting current sheets for various reconnection parameters such as the reconnection rate, guide field, as well as plasma density and temperature. These fluctuations have been previously interpreted as signatures of current sheet plasma instabilities in space and laboratory systems. Especially in low collisionality plasmas these may provide a source of anomalous resistivity and thereby contribute a significant fraction of the reconnection rate. We present fluctuation measurements from two complementary reconnection experiments and compare them to numerical simulation results. VINETA.II (Greifswald, Germany) is a cylindrical, high guide field reconnection experiment with an open field line geometry. The reconnecting current sheet has a three-dimensional structure that is predominantly set by the magnetic pitch angle which results from the superposition of the guide field and the in-plane reconnecting field. Within this current sheet, high frequency magnetic fluctuations are observed that correlate well with the local current density and show a power law spectrum with a spectral break at the lower hybrid frequency. Their correlation lengths are found to be extremely short, but propagation is nonetheless observed with high phase velocities that match the Whistler dispersion. To date, the experiment has been run with an external driving field at frequencies higher than the ion cyclotron frequency f_{ci}, which implies that the EMHD framework applies. Recent machine upgrades allow the inclusion of ion dynamics by reducing the drive frequency below f_{ci}. Two numerical codes (EMHD and hybrid, respectively) have been developed at the Max Planck Institute for solar physics and are used to investigate instability mechanisms and scaling laws for the observed results. MRX (PPPL. Princeton) is a zero to medium guide field, toroidal reconnection experiment. Despite the differing plasma parameters, the qualitative magnetic fluctuation behavior (amplitude profiles, spectra and propagation properties) is comparable to VINETA.II. Results from a new measurement campaign at several different guide fields provides partial overlap with VINETA.II guide field ratios and thereby extends the accessible parameter space of our studies.

Modeling laser beam diffraction and propagation by the mode-expansion method.

PubMed

Snyder, James J

2007-08-01

In the mode-expansion method for modeling propagation of a diffracted beam, the beam at the aperture can be expanded as a weighted set of orthogonal modes. The parameters of the expansion modes are chosen to maximize the weighting coefficient of the lowest-order mode. As the beam propagates, its field distribution can be reconstructed from the set of weighting coefficients and the Gouy phase of the lowest-order mode. We have developed a simple procedure to implement the mode-expansion method for propagation through an arbitrary ABCD matrix, and we have demonstrated that it is accurate in comparison with direct calculations of diffraction integrals and much faster.

Wavelets solution of MHD 3-D fluid flow in the presence of slip and thermal radiation effects

NASA Astrophysics Data System (ADS)

Usman, M.; Zubair, T.; Hamid, M.; Haq, Rizwan Ul; Wang, Wei

2018-02-01

This article is devoted to analyze the magnetic field, slip, and thermal radiations effects on generalized three-dimensional flow, heat, and mass transfer in a channel of lower stretching wall. We supposed two various lateral direction rates for the lower stretching surface of the wall while the upper wall of the channel is subjected to constant injection. Moreover, influence of thermal slip on the temperature profile beside the viscous dissipation and Joule heating is also taken into account. The governing set of partial differential equations of the heat transfer and flow are transformed to nonlinear set of ordinary differential equations (ODEs) by using the compatible similarity transformations. The obtained nonlinear ODE set tackled by means of a new wavelet algorithm. The outcomes obtained via modified Chebyshev wavelet method are compared with Runge-Kutta (order-4). The worthy comparison, error, and convergence analysis shows an excellent agreement. Additionally, the graphical representation for various physical parameters including the skin friction coefficient, velocity, the temperature gradient, and the temperature profiles are plotted and discussed. It is observed that for a fixed value of velocity slip parameter a suitable selection of stretching ratio parameter can be helpful in hastening the heat transfer rate and in reducing the viscous drag over the stretching sheet. Finally, the convergence analysis is performed which endorsing that this proposed method is well efficient.

Form drag in rivers due to small-scale natural topographic features: 2. Irregular sequences

USGS Publications Warehouse

Kean, J.W.; Smith, J.D.

2006-01-01

The size, shape, and spacing of small-scale topographic features found on the boundaries of natural streams, rivers, and floodplains can be quite variable. Consequently, a procedure for determining the form drag on irregular sequences of different-sized topographic features is essential for calculating near-boundary flows and sediment transport. A method for carrying out such calculations is developed in this paper. This method builds on the work of Kean and Smith (2006), which describes the flow field for the simpler case of a regular sequence of identical topographic features. Both approaches model topographic features as two-dimensional elements with Gaussian-shaped cross sections defined in terms of three parameters. Field measurements of bank topography are used to show that (1) the magnitude of these shape parameters can vary greatly between adjacent topographic features and (2) the variability of these shape parameters follows a lognormal distribution. Simulations using an irregular set of topographic roughness elements show that the drag on an individual element is primarily controlled by the size and shape of the feature immediately upstream and that the spatial average of the boundary shear stress over a large set of randomly ordered elements is relatively insensitive to the sequence of the elements. In addition, a method to transform the topography of irregular surfaces into an equivalently rough surface of regularly spaced, identical topographic elements also is given. The methods described in this paper can be used to improve predictions of flow resistance in rivers as well as quantify bank roughness.

Improved assessment of gross and net primary productivity of Canada's landmass

NASA Astrophysics Data System (ADS)

Gonsamo, Alemu; Chen, Jing M.; Price, David T.; Kurz, Werner A.; Liu, Jane; Boisvenue, Céline; Hember, Robbie A.; Wu, Chaoyang; Chang, Kuo-Hsien

2013-12-01

assess Canada's gross primary productivity (GPP) and net primary productivity (NPP) using boreal ecosystem productivity simulator (BEPS) at 250 m spatial resolution with improved input parameter and driver fields and phenology and nutrient release parameterization schemes. BEPS is a process-based two-leaf enzyme kinetic terrestrial ecosystem model designed to simulate energy, water, and carbon (C) fluxes using spatial data sets of meteorology, remotely sensed land surface variables, soil properties, and photosynthesis and respiration rate parameters. Two improved key land surface variables, leaf area index (LAI) and land cover type, are derived at 250 m from Moderate Resolution Imaging Spectroradiometer sensor. For diagnostic error assessment, we use nine forest flux tower sites where all measured C flux, meteorology, and ancillary data sets are available. The errors due to input drivers and parameters are then independently corrected for Canada-wide GPP and NPP simulations. The optimized LAI use, for example, reduced the absolute bias in GPP from 20.7% to 1.1% for hourly BEPS simulations. Following the error diagnostics and corrections, daily GPP and NPP are simulated over Canada at 250 m spatial resolution, the highest resolution simulation yet for the country or any other comparable region. Total NPP (GPP) for Canada's land area was 1.27 (2.68) Pg C for 2008, with forests contributing 1.02 (2.2) Pg C. The annual comparisons between measured and simulated GPP show that the mean differences are not statistically significant (p > 0.05, paired t test). The main BEPS simulation error sources are from the driver fields.

Quantifying Uncertainty in Inverse Models of Geologic Data from Shear Zones

NASA Astrophysics Data System (ADS)

Davis, J. R.; Titus, S.

2016-12-01

We use Bayesian Markov chain Monte Carlo simulation to quantify uncertainty in inverse models of geologic data. Although this approach can be applied to many tectonic settings, field areas, and mathematical models, we focus on transpressional shear zones. The underlying forward model, either kinematic or dynamic, produces a velocity field, which predicts the dikes, foliation-lineations, crystallographic preferred orientation (CPO), shape preferred orientation (SPO), and other geologic data that should arise in the shear zone. These predictions are compared to data using modern methods of geometric statistics, including the Watson (for lines such as dike poles), isotropic matrix Fisher (for orientations such as foliation-lineations and CPO), and multivariate normal (for log-ellipsoids such as SPO) distributions. The result of the comparison is a likelihood, which is a key ingredient in the Bayesian approach. The other key ingredient is a prior distribution, which reflects the geologist's knowledge of the parameters before seeing the data. For some parameters, such as shear zone strike and dip, we identify realistic informative priors. For other parameters, where the geologist has no prior knowledge, we identify useful uninformative priors.We investigate the performance of this approach through numerical experiments on synthetic data sets. A fundamental issue is that many models of deformation exhibit asymptotic behavior (e.g., flow apophyses, fabric attractors) or periodic behavior (e.g., SPO when the clasts are rigid), which causes the likelihood to be too uniform. Based on our experiments, we offer rules of thumb for how many data, of which types, are needed to constrain deformation.

Hydrogeology of well-field areas near Tampa, Florida; Phase 2, development and documentation of a quasi-three-dimensional finite-difference model for simulation of steady-state ground-water flow

USGS Publications Warehouse

Hutchinson, C.B.

1984-01-01

This report describes a quasi-three-dimensional finite-difference model for simulation of steady-state ground-water flow in the Floridan aquifer over a 932-square-mile area that contains 10 municipal well fields. The over-lying surficial aquifer contains a water table and is coupled to the Floridan aquifer by leakage term that represents flow through a confining layer separating the two aquifers. Under the steady-state condition, all storage terms are set to zero. Use of the head-controlled flux condition allows simulated head and flow changes to occur in the Floridan aquifer at the model boundaries. Procedures used to calibrate the model, test its sensitivity to input-parameter errors, and validate its accuracy for predictive purposes are described. Also included are attachments that describe setting up and running the model. Example model-interrogation runs show anticipated drawdowns under high, average, and low recharge conditions with 10 well fields pumping simultaneously at the maximum annual permitted rates totaling 186.9 million gallons per day. (USGS)

Speaker verification system using acoustic data and non-acoustic data

DOEpatents

Gable, Todd J [Walnut Creek, CA; Ng, Lawrence C [Danville, CA; Holzrichter, John F [Berkeley, CA; Burnett, Greg C [Livermore, CA

2006-03-21

A method and system for speech characterization. One embodiment includes a method for speaker verification which includes collecting data from a speaker, wherein the data comprises acoustic data and non-acoustic data. The data is used to generate a template that includes a first set of "template" parameters. The method further includes receiving a real-time identity claim from a claimant, and using acoustic data and non-acoustic data from the identity claim to generate a second set of parameters. The method further includes comparing the first set of parameters to the set of parameters to determine whether the claimant is the speaker. The first set of parameters and the second set of parameters include at least one purely non-acoustic parameter, including a non-acoustic glottal shape parameter derived from averaging multiple glottal cycle waveforms.

Rice growth monitoring using simulated compact polarimetric C band SAR

NASA Astrophysics Data System (ADS)

Yang, Zhi; Li, Kun; Liu, Long; Shao, Yun; Brisco, Brian; Li, Weiguo

2014-12-01

In this study, a set of nine compact polarimetric (CP) images were simulated from polarimetric RADARSAT-2 data acquired over a test site containing two types of rice field in Jiangsu province, China. The types of rice field in the test site were (1) transplanted hybrid rice fields, and (2) direct-sown japonica rice fields. Both types have different yields and phenological stages. As a first step, the two types of rice field were distinguished with 94% and 86% accuracy respectively through analyzing CP synthetic aperture radar (SAR) observations and their behavior in terms of scattering mechanisms during the rice growth season. The focus was then on phenology retrieval for each type of rice field. A decision tree (DT) algorithm was built to fulfill the precise retrieval of rice phenological stages, in which seven phenological stages were discriminated. The key criterion for each phenological stage was composed of 1-4 CP parameters, some of which were first used for rice phenology retrieval and found to be very sensitive to rice phenological changes. The retrieval results were verified at parcel level for a set of 12 stands of rice and up to nine observation dates per stand. This gave an accuracy of 88-95%. Throughout the phenology retrieval process, only simulated CP data were used, without any auxiliary data. These results demonstrate the potential of CP SAR for rice growth monitoring applications.

Comparison of different sets of array configurations for multichannel 2D ERT acquisition

NASA Astrophysics Data System (ADS)

Martorana, R.; Capizzi, P.; D'Alessandro, A.; Luzio, D.

2017-02-01

Traditional electrode arrays such Wenner-Schlumberger or dipole-dipole are still widely used thanks to their well-known properties but the array configurations are generally not optimized for multi-channel resistivity measures. Synthetic datasets relating to four different arrays, dipole-dipole (DD), pole-dipole (PD), Wenner-Schlumberger (WS) and a modified version of multiple gradient (MG), have been made for a systematic comparison between 2D resistivity models and their inverted images. Different sets of array configurations generated from simple combinations of geometric parameters (potential dipole lengths and dipole separation factors) were tested with synthetic and field data sets, even considering the influence of errors and the acquisition velocity. The purpose is to establish array configurations capable to provide reliable results but, at the same time, not involving excessive survey costs, even linked to the acquiring time and therefore to the number of current dipoles used. For DD, PD and WS arrays a progression of different datasets were considered increasing the number of current dipoles trying to get about the same amount of measures. A multi-coverage MG array configuration is proposed by increasing the lateral coverage and so the number of current dipoles. Noise simulating errors both on the electrode positions and on the electric potential was added. The array configurations have been tested on field data acquired in the landfill site of Bellolampo (Palermo, Italy), to detect and locate the leachate plumes and to identify the HDPE bottom of the landfill. The inversion results were compared using a quantitative analysis of data misfit, relative model resolution and model misfit. The results show that the trends of the first two parameters are linked on the array configuration and that a cumulative analysis of these parameters can help to choose the best array configuration in order to obtain a good resolution and reliability of a survey, according to generally short acquisition times.

A Bayesian approach to modeling 2D gravity data using polygon states

NASA Astrophysics Data System (ADS)

Titus, W. J.; Titus, S.; Davis, J. R.

2015-12-01

We present a Bayesian Markov chain Monte Carlo (MCMC) method for the 2D gravity inversion of a localized subsurface object with constant density contrast. Our models have four parameters: the density contrast, the number of vertices in a polygonal approximation of the object, an upper bound on the ratio of the perimeter squared to the area, and the vertices of a polygon container that bounds the object. Reasonable parameter values can be estimated prior to inversion using a forward model and geologic information. In addition, we assume that the field data have a common random uncertainty that lies between two bounds but that it has no systematic uncertainty. Finally, we assume that there is no uncertainty in the spatial locations of the measurement stations. For any set of model parameters, we use MCMC methods to generate an approximate probability distribution of polygons for the object. We then compute various probability distributions for the object, including the variance between the observed and predicted fields (an important quantity in the MCMC method), the area, the center of area, and the occupancy probability (the probability that a spatial point lies within the object). In addition, we compare probabilities of different models using parallel tempering, a technique which also mitigates trapping in local optima that can occur in certain model geometries. We apply our method to several synthetic data sets generated from objects of varying shape and location. We also analyze a natural data set collected across the Rio Grande Gorge Bridge in New Mexico, where the object (i.e. the air below the bridge) is known and the canyon is approximately 2D. Although there are many ways to view results, the occupancy probability proves quite powerful. We also find that the choice of the container is important. In particular, large containers should be avoided, because the more closely a container confines the object, the better the predictions match properties of object.

Technological parameters of welding of branch saddles to polyethylene pipes at low temperatures

NASA Astrophysics Data System (ADS)

Starostin, N. P.; Vasilieva, M. A.

2017-12-01

The present paper outlines a procedure for determination of dynamics of the temperature field during the welding of the branch saddle to the polyethylene gas pipeline at ambient temperatures below the normative. The analysis is accomplished by the finite element method with the heat of the phase transition taken into account. Methods of the visualization of data sets reveal the possibility of controlling the thermal process by preheating and thermal insulation during welding of the branch saddle to the pipe at low temperatures and the possibility of obtaining the dynamics of the temperature field at which a high-quality welded joint is formed.

Providing Situational Awareness for Pipeline Control Operations

NASA Astrophysics Data System (ADS)

Butts, Jonathan; Kleinhans, Hugo; Chandia, Rodrigo; Papa, Mauricio; Shenoi, Sujeet

A SCADA system for a single 3,000-mile-long strand of oil or gas pipeline may employ several thousand field devices to measure process parameters and operate equipment. Because of the vital tasks performed by these sensors and actuators, pipeline operators need accurate and timely information about their status and integrity. This paper describes a realtime scanner that provides situational awareness about SCADA devices and control operations. The scanner, with the assistance of lightweight, distributed sensors, analyzes SCADA network traffic, verifies the operational status and integrity of field devices, and identifies anomalous activity. Experimental results obtained using real pipeline control traffic demonstrate the utility of the scanner in industrial settings.

Gravitational instability in isotropic MHD plasma waves

NASA Astrophysics Data System (ADS)

Cherkos, Alemayehu Mengesha

2018-04-01

The effect of compressive viscosity, thermal conductivity and radiative heat-loss functions on the gravitational instability of infinitely extended homogeneous MHD plasma has been investigated. By taking in account these parameters we developed the six-order dispersion relation for magnetohydrodynamic (MHD) waves propagating in a homogeneous and isotropic plasma. The general dispersion relation has been developed from set of linearized basic equations and solved analytically to analyse the conditions of instability and instability of self-gravitating plasma embedded in a constant magnetic field. Our result shows that the presence of viscosity and thermal conductivity in a strong magnetic field substantially modifies the fundamental Jeans criterion of gravitational instability.

Properties of the edge plasma in the rebuilt Extrap-T2R reversed field pinch experiment

NASA Astrophysics Data System (ADS)

Vianello, N.; Spolaore, M.; Serianni, G.; Bergsåker, H.; Antoni, V.; Drake, J. R.

2002-12-01

The edge region of the rebuilt Extrap-T2R reversed field pinch experiment has been investigated using Langmuir probes. Radial profiles of main plasma parameters are obtained and compared with those of the previous device Extrap-T2. The spontaneous setting up of a double shear layer of E×B toroidal velocity is confirmed. The particle flux induced by electrostatic fluctuations is calculated and the resulting effective diffusion coefficient is consistent with the Bohm estimate. A close relationship between electrostatic fluctuations at the edge and non-linear coupling of MHD modes in the core is found.

Computational intelligence-based optimization of maximally stable extremal region segmentation for object detection

NASA Astrophysics Data System (ADS)

Davis, Jeremy E.; Bednar, Amy E.; Goodin, Christopher T.; Durst, Phillip J.; Anderson, Derek T.; Bethel, Cindy L.

2017-05-01

Particle swarm optimization (PSO) and genetic algorithms (GAs) are two optimization techniques from the field of computational intelligence (CI) for search problems where a direct solution can not easily be obtained. One such problem is finding an optimal set of parameters for the maximally stable extremal region (MSER) algorithm to detect areas of interest in imagery. Specifically, this paper describes the design of a GA and PSO for optimizing MSER parameters to detect stop signs in imagery produced via simulation for use in an autonomous vehicle navigation system. Several additions to the GA and PSO are required to successfully detect stop signs in simulated images. These additions are a primary focus of this paper and include: the identification of an appropriate fitness function, the creation of a variable mutation operator for the GA, an anytime algorithm modification to allow the GA to compute a solution quickly, the addition of an exponential velocity decay function to the PSO, the addition of an "execution best" omnipresent particle to the PSO, and the addition of an attractive force component to the PSO velocity update equation. Experimentation was performed with the GA using various combinations of selection, crossover, and mutation operators and experimentation was also performed with the PSO using various combinations of neighborhood topologies, swarm sizes, cognitive influence scalars, and social influence scalars. The results of both the GA and PSO optimized parameter sets are presented. This paper details the benefits and drawbacks of each algorithm in terms of detection accuracy, execution speed, and additions required to generate successful problem specific parameter sets.

A Maximum-Likelihood Approach to Force-Field Calibration.

PubMed

Zaborowski, Bartłomiej; Jagieła, Dawid; Czaplewski, Cezary; Hałabis, Anna; Lewandowska, Agnieszka; Żmudzińska, Wioletta; Ołdziej, Stanisław; Karczyńska, Agnieszka; Omieczynski, Christian; Wirecki, Tomasz; Liwo, Adam

2015-09-28

A new approach to the calibration of the force fields is proposed, in which the force-field parameters are obtained by maximum-likelihood fitting of the calculated conformational ensembles to the experimental ensembles of training system(s). The maximum-likelihood function is composed of logarithms of the Boltzmann probabilities of the experimental conformations, calculated with the current energy function. Because the theoretical distribution is given in the form of the simulated conformations only, the contributions from all of the simulated conformations, with Gaussian weights in the distances from a given experimental conformation, are added to give the contribution to the target function from this conformation. In contrast to earlier methods for force-field calibration, the approach does not suffer from the arbitrariness of dividing the decoy set into native-like and non-native structures; however, if such a division is made instead of using Gaussian weights, application of the maximum-likelihood method results in the well-known energy-gap maximization. The computational procedure consists of cycles of decoy generation and maximum-likelihood-function optimization, which are iterated until convergence is reached. The method was tested with Gaussian distributions and then applied to the physics-based coarse-grained UNRES force field for proteins. The NMR structures of the tryptophan cage, a small α-helical protein, determined at three temperatures (T = 280, 305, and 313 K) by Hałabis et al. ( J. Phys. Chem. B 2012 , 116 , 6898 - 6907 ), were used. Multiplexed replica-exchange molecular dynamics was used to generate the decoys. The iterative procedure exhibited steady convergence. Three variants of optimization were tried: optimization of the energy-term weights alone and use of the experimental ensemble of the folded protein only at T = 280 K (run 1); optimization of the energy-term weights and use of experimental ensembles at all three temperatures (run 2); and optimization of the energy-term weights and the coefficients of the torsional and multibody energy terms and use of experimental ensembles at all three temperatures (run 3). The force fields were subsequently tested with a set of 14 α-helical and two α + β proteins. Optimization run 1 resulted in better agreement with the experimental ensemble at T = 280 K compared with optimization run 2 and in comparable performance on the test set but poorer agreement of the calculated folding temperature with the experimental folding temperature. Optimization run 3 resulted in the best fit of the calculated ensembles to the experimental ones for the tryptophan cage but in much poorer performance on the training set, suggesting that use of a small α-helical protein for extensive force-field calibration resulted in overfitting of the data for this protein at the expense of transferability. The optimized force field resulting from run 2 was found to fold 13 of the 14 tested α-helical proteins and one small α + β protein with the correct topologies; the average structures of 10 of them were predicted with accuracies of about 5 Å C(α) root-mean-square deviation or better. Test simulations with an additional set of 12 α-helical proteins demonstrated that this force field performed better on α-helical proteins than the previous parametrizations of UNRES. The proposed approach is applicable to any problem of maximum-likelihood parameter estimation when the contributions to the maximum-likelihood function cannot be evaluated at the experimental points and the dimension of the configurational space is too high to construct histograms of the experimental distributions.

A Field Study of Pixel-Scale Variability of Raindrop Size Distribution in the MidAtlantic Region

NASA Technical Reports Server (NTRS)

Tokay, Ali; D'adderio, Leo Pio; Wolff, David P.; Petersen, Walter A.

2016-01-01

The spatial variability of parameters of the raindrop size distribution and its derivatives is investigated through a field study where collocated Particle Size and Velocity (Parsivel2) and two-dimensional video disdrometers were operated at six sites at Wallops Flight Facility, Virginia, from December 2013 to March 2014. The three-parameter exponential function was employed to determine the spatial variability across the study domain where the maximum separation distance was 2.3 km. The nugget parameter of the exponential function was set to 0.99 and the correlation distance d0 and shape parameter s0 were retrieved by minimizing the root-mean-square error, after fitting it to the correlations of physical parameters. Fits were very good for almost all 15 physical parameters. The retrieved d0 and s0 were about 4.5 km and 1.1, respectively, for rain rate (RR) when all 12 disdrometers were reporting rainfall with a rain-rate threshold of 0.1 mm h1 for 1-min averages. The d0 decreased noticeably when one or more disdrometers were required to report rain. The d0 was considerably different for a number of parameters (e.g., mass-weighted diameter) but was about the same for the other parameters (e.g., RR) when rainfall threshold was reset to 12 and 18 dBZ for Ka- and Ku-band reflectivity, respectively, following the expected Global Precipitation Measurement missions spaceborne radar minimum detectable signals. The reduction of the database through elimination of a site did not alter d0 as long as the fit was adequate. The correlations of 5-min rain accumulations were lower when disdrometer observations were simulated for a rain gauge at different bucket sizes.

Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering.

PubMed

Slepoy, A; Peters, M D; Thompson, A P

2007-11-30

Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters remains an arduous, time-consuming process, relying on expert physical intuition. To address this problem, a functional programming methodology was developed that may enable automated discovery of entirely new force-field functional forms, while simultaneously fitting parameter values. The method uses a combination of genetic programming, Metropolis Monte Carlo importance sampling and parallel tempering, to efficiently search a large space of candidate functional forms and parameters. The methodology was tested using a nontrivial problem with a well-defined globally optimal solution: a small set of atomic configurations was generated and the energy of each configuration was calculated using the Lennard-Jones pair potential. Starting with a population of random functions, our fully automated, massively parallel implementation of the method reproducibly discovered the original Lennard-Jones pair potential by searching for several hours on 100 processors, sampling only a minuscule portion of the total search space. This result indicates that, with further improvement, the method may be suitable for unsupervised development of more accurate force fields with completely new functional forms. Copyright (c) 2007 Wiley Periodicals, Inc.

pynoddy 1.0: an experimental platform for automated 3-D kinematic and potential field modelling

NASA Astrophysics Data System (ADS)

Florian Wellmann, J.; Thiele, Sam T.; Lindsay, Mark D.; Jessell, Mark W.

2016-03-01

We present a novel methodology for performing experiments with subsurface structural models using a set of flexible and extensible Python modules. We utilize the ability of kinematic modelling techniques to describe major deformational, tectonic, and magmatic events at low computational cost to develop experiments testing the interactions between multiple kinematic events, effect of uncertainty regarding event timing, and kinematic properties. These tests are simple to implement and perform, as they are automated within the Python scripting language, allowing the encapsulation of entire kinematic experiments within high-level class definitions and fully reproducible results. In addition, we provide a link to geophysical potential-field simulations to evaluate the effect of parameter uncertainties on maps of gravity and magnetics. We provide relevant fundamental information on kinematic modelling and our implementation, and showcase the application of our novel methods to investigate the interaction of multiple tectonic events on a pre-defined stratigraphy, the effect of changing kinematic parameters on simulated geophysical potential fields, and the distribution of uncertain areas in a full 3-D kinematic model, based on estimated uncertainties in kinematic input parameters. Additional possibilities for linking kinematic modelling to subsequent process simulations are discussed, as well as additional aspects of future research. Our modules are freely available on github, including documentation and tutorial examples, and we encourage the contribution to this project.

pynoddy 1.0: an experimental platform for automated 3-D kinematic and potential field modelling

NASA Astrophysics Data System (ADS)

Wellmann, J. F.; Thiele, S. T.; Lindsay, M. D.; Jessell, M. W.

2015-11-01

We present a novel methodology for performing experiments with subsurface structural models using a set of flexible and extensible Python modules. We utilise the ability of kinematic modelling techniques to describe major deformational, tectonic, and magmatic events at low computational cost to develop experiments testing the interactions between multiple kinematic events, effect of uncertainty regarding event timing, and kinematic properties. These tests are simple to implement and perform, as they are automated within the Python scripting language, allowing the encapsulation of entire kinematic experiments within high-level class definitions and fully reproducible results. In addition, we provide a~link to geophysical potential-field simulations to evaluate the effect of parameter uncertainties on maps of gravity and magnetics. We provide relevant fundamental information on kinematic modelling and our implementation, and showcase the application of our novel methods to investigate the interaction of multiple tectonic events on a pre-defined stratigraphy, the effect of changing kinematic parameters on simulated geophysical potential-fields, and the distribution of uncertain areas in a full 3-D kinematic model, based on estimated uncertainties in kinematic input parameters. Additional possibilities for linking kinematic modelling to subsequent process simulations are discussed, as well as additional aspects of future research. Our modules are freely available on github, including documentation and tutorial examples, and we encourage the contribution to this project.

Enhancing and Archiving the APS Catalog of the POSS I

NASA Technical Reports Server (NTRS)

Humphreys, Roberta M.

2003-01-01

We have worked on two different projects: 1) Archiving the APS Catalog of the POSS I for distribution to NASA's NED at IPAC, SIMBAD in France, and individual astronomers and 2) The automated morphological classification of galaxies. We have completed archiving the Catalog into easily readable binary files. The database together with the software to read it has been distributed on DVD's to the national and international data centers and to individual astronomers. The archived Catalog contains more than 89 million objects in 632 fields in the first epoch Palomar Observatory Sky Survey. Additional image parameters not available in the original on-line version are also included in the archived version. The archived Catalog is also available and can be queried at the APS web site (URL: http://aps.umn.edu) which has been improved with a much faster and more efficient querying system. The Catalog can be downloaded as binary datafiles with the source code for reading it. It is also being integrated into the SkyQuery system which includes the Sloan Digital Sky Survey, 2MASS, and the FIRST radio sky survey. We experimented with different classification algorithms to automate the morphological classification of galaxies. This is an especially difficult problem because there are not only a large number of attributes or parameters and measurement uncertainties, but also the added complication of human disagreement about the adopted types. To solve this problem we used 837 galaxy images from nine POSS I fields at the North Galactic Pole classified by two independent astronomers for which they agree on the morphological types. The initial goal was to separate the galaxies into the three broad classes relevant to issues of large scale structure and galaxy formation and evolution: early (ellipticals and lenticulars), spirals, and late (irregulars) with an accuracy or success rate that rivals the best astronomer classifiers. We also needed to identify a set of parameters derived from the digitized images that separate the galaxies by type. The human eye can easily recognize complicated patterns in images such as spiral arms which can be spotty, blotchy affairs that are difficult for automated techniques. A galaxy image can potentially be described by hundreds of parameters, all of which may have some relation to the morphological type. In the set of initial experiments we used 624 such parameters, in two colors, blue and red. These parameters include the surface brightness and color measured at different radii, ratios of these parameters at different radii, concentration indices, Fourier transforms and wavelet decomposition coefficients. We experimented with three different classes of classification algorithms; decision trees, k-nearest neighbors, and support vector machines (SVM). A range of experiments were conducted and we eventually narrowed the parameters to 23 selected parameters. SVM consistently outperformed the other algorithms with both sets of features. By combining the results from the different algorithms in a weighted scheme we achieved an overall classification success of 86%.

Impact of GNSS orbit modeling on LEO orbit and gravity field determination

NASA Astrophysics Data System (ADS)

Arnold, Daniel; Meyer, Ulrich; Sušnik, Andreja; Dach, Rolf; Jäggi, Adrian

2017-04-01

On January 4, 2015 the Center for Orbit Determination in Europe (CODE) changed the solar radiation pressure modeling for GNSS satellites to an updated version of the empirical CODE orbit model (ECOM). Furthermore, since September 2012 CODE operationally computes satellite clock corrections not only for the 3-day long-arc solutions, but also for the non-overlapping 1-day GNSS orbits. This provides different sets of GNSS products for Precise Point Positioning, as employed, e.g., in the GNSS-based precise orbit determination of low Earth orbiters (LEOs) and the subsequent Earth gravity field recovery from kinematic LEO orbits. While the impact of the mentioned changes in orbit modeling and solution strategy on the GNSS orbits and geophysical parameters was studied in detail, their implications on the LEO orbits were not yet analyzed. We discuss the impact of the update of the ECOM and the influence of 1-day and 3-day GNSS orbit solutions on zero-difference LEO orbit and gravity field determination, where the GNSS orbits and clock corrections, as well as the Earth rotation parameters are introduced as fixed external products. Several years of kinematic and reduced-dynamic orbits for the two GRACE LEOs are computed with GNSS products based on both the old and the updated ECOM, as well as with 1- and 3-day GNSS products. The GRACE orbits are compared by means of standard validation measures. Furthermore, monthly and long-term GPS-only and combined GPS/K-band gravity field solutions are derived from the different sets of kinematic LEO orbits. GPS-only fields are validated by comparison to combined GPS/K-band solutions, while the combined solutions are validated by analysis of the formal errors, as well as by comparing them to the combined GRACE solutions of the European Gravity Service for Improved Emergency Management (EGSIEM) project.

Parametric models to relate spike train and LFP dynamics with neural information processing.

PubMed

Banerjee, Arpan; Dean, Heather L; Pesaran, Bijan

2012-01-01

Spike trains and local field potentials (LFPs) resulting from extracellular current flows provide a substrate for neural information processing. Understanding the neural code from simultaneous spike-field recordings and subsequent decoding of information processing events will have widespread applications. One way to demonstrate an understanding of the neural code, with particular advantages for the development of applications, is to formulate a parametric statistical model of neural activity and its covariates. Here, we propose a set of parametric spike-field models (unified models) that can be used with existing decoding algorithms to reveal the timing of task or stimulus specific processing. Our proposed unified modeling framework captures the effects of two important features of information processing: time-varying stimulus-driven inputs and ongoing background activity that occurs even in the absence of environmental inputs. We have applied this framework for decoding neural latencies in simulated and experimentally recorded spike-field sessions obtained from the lateral intraparietal area (LIP) of awake, behaving monkeys performing cued look-and-reach movements to spatial targets. Using both simulated and experimental data, we find that estimates of trial-by-trial parameters are not significantly affected by the presence of ongoing background activity. However, including background activity in the unified model improves goodness of fit for predicting individual spiking events. Uncovering the relationship between the model parameters and the timing of movements offers new ways to test hypotheses about the relationship between neural activity and behavior. We obtained significant spike-field onset time correlations from single trials using a previously published data set where significantly strong correlation was only obtained through trial averaging. We also found that unified models extracted a stronger relationship between neural response latency and trial-by-trial behavioral performance than existing models of neural information processing. Our results highlight the utility of the unified modeling framework for characterizing spike-LFP recordings obtained during behavioral performance.

The electrical MHD and Hall current impact on micropolar nanofluid flow between rotating parallel plates

NASA Astrophysics Data System (ADS)

Shah, Zahir; Islam, Saeed; Gul, Taza; Bonyah, Ebenezer; Altaf Khan, Muhammad

2018-06-01

The current research aims to examine the combined effect of magnetic and electric field on micropolar nanofluid between two parallel plates in a rotating system. The nanofluid flow between two parallel plates is taken under the influence of Hall current. The flow of micropolar nanofluid has been assumed in steady state. The rudimentary governing equations have been changed to a set of differential nonlinear and coupled equations using suitable similarity variables. An optimal approach has been used to acquire the solution of the modelled problems. The convergence of the method has been shown numerically. The impact of the Skin friction on velocity profile, Nusslet number on temperature profile and Sherwood number on concentration profile have been studied. The influences of the Hall currents, rotation, Brownian motion and thermophoresis analysis of micropolar nanofluid have been mainly focused in this work. Moreover, for comprehension the physical presentation of the embedded parameters that is, coupling parameter N1 , viscosity parameter Re , spin gradient viscosity parameter N2 , rotating parameter Kr , Micropolar fluid constant N3 , magnetic parameter M , Prandtl number Pr , Thermophoretic parameter Nt , Brownian motion parameter Nb , and Schmidt number Sc have been plotted and deliberated graphically.

USSR and Eastern Europe Scientific Abstracts, Geophysics, Astronomy and Space, Number 392.

DTIC Science & Technology

1977-03-15

evaluation of the parameters of the observed field. It is proposed that for models formed from a set of elements as described that the problem of...the differential energy spectra for protons during the time of large flares on the sun. [303] IMPROVEMENT OF AES ORBITAL ELEMENTS Moscow...Leningrad, ULUSHSHENIYE ORBITAL’NYKH ELEMENTOV ISZ (Improvement in the Orbital Elements of an Artificial Earth Satellite), Leningrad Forestry Academy

Field mapping for heat capacity mapping determinations: Ground support for airborne thermal surveys

NASA Technical Reports Server (NTRS)

Lyon, R. J. P.

1976-01-01

Thermal models independently derived by Watson, Outcalt, and Rosema were compared using similar input data and found to yield very different results. Each model has a varying degree of sensitivity to any specified parameter. Data collected at Pisgah Crater-Lavic Lake was re-examined to indicate serious discrepancy in results for thermal inertia from Jet Lab Propulsion Laboratory calculations, when made using the same orginal data sets.

Alternative Parameterizations for Cluster Editing

NASA Astrophysics Data System (ADS)

Komusiewicz, Christian; Uhlmann, Johannes

Given an undirected graph G and a nonnegative integer k, the NP-hard Cluster Editing problem asks whether G can be transformed into a disjoint union of cliques by applying at most k edge modifications. In the field of parameterized algorithmics, Cluster Editing has almost exclusively been studied parameterized by the solution size k. Contrastingly, in many real-world instances it can be observed that the parameter k is not really small. This observation motivates our investigation of parameterizations of Cluster Editing different from the solution size k. Our results are as follows. Cluster Editing is fixed-parameter tractable with respect to the parameter "size of a minimum cluster vertex deletion set of G", a typically much smaller parameter than k. Cluster Editing remains NP-hard on graphs with maximum degree six. A restricted but practically relevant version of Cluster Editing is fixed-parameter tractable with respect to the combined parameter "number of clusters in the target graph" and "maximum number of modified edges incident to any vertex in G". Many of our results also transfer to the NP-hard Cluster Deletion problem, where only edge deletions are allowed.

Multiobjective sampling design for parameter estimation and model discrimination in groundwater solute transport

USGS Publications Warehouse

Knopman, Debra S.; Voss, Clifford I.

1989-01-01

Sampling design for site characterization studies of solute transport in porous media is formulated as a multiobjective problem. Optimal design of a sampling network is a sequential process in which the next phase of sampling is designed on the basis of all available physical knowledge of the system. Three objectives are considered: model discrimination, parameter estimation, and cost minimization. For the first two objectives, physically based measures of the value of information obtained from a set of observations are specified. In model discrimination, value of information of an observation point is measured in terms of the difference in solute concentration predicted by hypothesized models of transport. Points of greatest difference in predictions can contribute the most information to the discriminatory power of a sampling design. Sensitivity of solute concentration to a change in a parameter contributes information on the relative variance of a parameter estimate. Inclusion of points in a sampling design with high sensitivities to parameters tends to reduce variance in parameter estimates. Cost minimization accounts for both the capital cost of well installation and the operating costs of collection and analysis of field samples. Sensitivities, discrimination information, and well installation and sampling costs are used to form coefficients in the multiobjective problem in which the decision variables are binary (zero/one), each corresponding to the selection of an observation point in time and space. The solution to the multiobjective problem is a noninferior set of designs. To gain insight into effective design strategies, a one-dimensional solute transport problem is hypothesized. Then, an approximation of the noninferior set is found by enumerating 120 designs and evaluating objective functions for each of the designs. Trade-offs between pairs of objectives are demonstrated among the models. The value of an objective function for a given design is shown to correspond to the ability of a design to actually meet an objective.

An integrated platform for simultaneous multi-well field potential recording and Fura-2-based calcium transient ratiometry in human induced pluripotent stem cell (hiPSC)-derived cardiomyocytes.

PubMed

Rast, Georg; Weber, Jürgen; Disch, Christoph; Schuck, Elmar; Ittrich, Carina; Guth, Brian D

2015-01-01

Human induced pluripotent stem cell-derived cardiomyocytes are available from various sources and they are being evaluated for safety testing. Several platforms are available offering different assay principles and read-out parameters: patch-clamp and field potential recording, imaging or photometry, impedance measurement, and recording of contractile force. Routine use will establish which assay principle and which parameters best serve the intended purpose. We introduce a combination of field potential recording and calcium ratiometry from spontaneously beating cardiomyocytes as a novel assay providing a complementary read-out parameter set. Field potential recording is performed using a commercial multi-well multi-electrode array platform. Calcium ratiometry is performed using a fiber optic illumination and silicon avalanche photodetectors. Data condensation and statistical analysis are designed to enable statistical inference of differences and equivalence with regard to a solvent control. Simultaneous recording of field potentials and calcium transients from spontaneously beating monolayers was done in a nine-well format. Calcium channel blockers (e.g. nifedipine) and a blocker of calcium store release (ryanodine) can be recognized and discriminated based on the calcium transient signal. An agonist of L-type calcium channels, FPL 64176, increased and prolonged the calcium transient, whereas BAY K 8644, another L-type calcium channel agonist, had no effect. Both FPL 64176 and various calcium channel antagonists have chronotropic effects, which can be discriminated from typical "chronotropic" compounds, like (±)isoprenaline (positive) and arecaidine propargyl ester (negative), based on their effects on the calcium transient. Despite technical limitations in temporal resolution and exact matching of composite calcium transient with the field potential of a subset of cells, the combined recording platform enables a refined interpretation of the field potential recording and a more reliable identification of drug effects on calcium handling. Copyright © 2015 Elsevier Inc. All rights reserved.

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

Zhou, S; Fan, Q; Lei, Y

Purpose: In-Water-Output-Ratio (IWOR) plays a significant role in linac-based radiotherapy treatment planning, linking MUs to delivered radiation dose. For an open rectangular field, IWOR depends on both its width and length, and changes rapidly when one of them becomes small. In this study, a universal functional form is proposed to fit the open field IWOR tables in Varian TrueBeam representative datasets for all photon energies. Methods: A novel Generalized Mean formula is first used to estimate the Equivalent Square (ES) for a rectangular field. The formula’s weighting factor and power index are determined by collapsing all data points as muchmore » as possible onto a single curve in IWOR vs. ES plot. The result is then fitted with a novel universal function IWOR=1+b*Log(ES/10cm)/(ES/10cm)^c via a least-square procedure to determine the optimal values for parameters b and c. The maximum relative residual error in IWOR over the entire two-dimensional measurement table with field sizes between 3cm and 40cm is used to evaluate the quality of fit for the function. Results: The two-step fitting strategy works very well in determining the optimal parameter values for open field IWOR of each photon energies in the Varian data-set. Relative residual error ≤0.71% is achieved for all photon energies (including Flattening-Filter-Free modes) with field sizes between 3cm and 40cm. The optimal parameter values change smoothly with regular photon beam quality. Conclusion: The universal functional form fits the Varian TrueBeam open field IWOR measurement tables accurately with small relative residual errors for all photon energies. Therefore, it can be an excellent choice to represent IWOR in absolute dose and MU calculations. The functional form can also be used as a QA/commissioning tool to verify the measured data quality and consistency by checking the IWOR data behavior against the function for new photon energies with arbitrary beam quality.« less

Relation between quantum probe and entanglement in n-qubit systems within Markovian and non-Markovian environments

NASA Astrophysics Data System (ADS)

Rangani Jahromi, Hossein

2017-08-01

We address in detail the process of parameter estimation for an n-qubit system dissipating into a cavity in which the qubits are coupled to the single-mode cavity field via coupling constant g which should be estimated. In addition, the cavity field interacts with an external field considered as a set of continuum harmonic oscillators. We analyse the behaviour of the quantum Fisher information (QFI) for both weak and strong coupling regimes. In particular, we show that in strong coupling regime, the memory effects are dominant, leading to an oscillatory variation in the dynamics of the QFI and consequently information flowing from the environment to the quantum system. We show that when the number of the qubits or the coupling strength rises, the oscillations, signs of non-Markovian evolution of the QFI, increase. This indicates that in the strong-coupling regime, increasing the size of the system or the coupling strength remarkably enhances the reversed flow of information. Moreover, we find that it is possible to retard the QFI loss during the time evolution and therefore enhance the estimation of the parameter using a cavity with a larger decay rate factor. Furthermore, analysing the dynamics of the QFI and negativity of the probe state, we reveal a close relationship between the entanglement of probes and their capability for estimating the parameter. It is shown that in order to perform a better estimation of the parameter, we should avoid measuring when the entanglement between the probes is maximized.

Alternative ways of using field-based estimates to calibrate ecosystem models and their implications for carbon cycle studies

USGS Publications Warehouse

He, Yujie; Zhuang, Qianlai; McGuire, David; Liu, Yaling; Chen, Min

2013-01-01

Model-data fusion is a process in which field observations are used to constrain model parameters. How observations are used to constrain parameters has a direct impact on the carbon cycle dynamics simulated by ecosystem models. In this study, we present an evaluation of several options for the use of observations in modeling regional carbon dynamics and explore the implications of those options. We calibrated the Terrestrial Ecosystem Model on a hierarchy of three vegetation classification levels for the Alaskan boreal forest: species level, plant-functional-type level (PFT level), and biome level, and we examined the differences in simulated carbon dynamics. Species-specific field-based estimates were directly used to parameterize the model for species-level simulations, while weighted averages based on species percent cover were used to generate estimates for PFT- and biome-level model parameterization. We found that calibrated key ecosystem process parameters differed substantially among species and overlapped for species that are categorized into different PFTs. Our analysis of parameter sets suggests that the PFT-level parameterizations primarily reflected the dominant species and that functional information of some species were lost from the PFT-level parameterizations. The biome-level parameterization was primarily representative of the needleleaf PFT and lost information on broadleaf species or PFT function. Our results indicate that PFT-level simulations may be potentially representative of the performance of species-level simulations while biome-level simulations may result in biased estimates. Improved theoretical and empirical justifications for grouping species into PFTs or biomes are needed to adequately represent the dynamics of ecosystem functioning and structure.

Electrically Guided Assembly of Colloidal Particles

NASA Astrophysics Data System (ADS)

Ristenpart, W. D.; Aksay, I. A.; Saville, D. A.

2002-11-01

In earlier work it was shown that the strength and frequency of an applied electric field alters the dynamic arrangement of particles on an electrode. Two-dimensional 'gas,' 'liquid' and 'solid' arrangements were formed, depending on the field strength and frequency. Since the particles are similarly charged, yet migrate over large distances under the influence of steady or oscillatory fields, it is clear that both hydrodynamic and electrical processes are involved. Here we report on an extensive study of electrically induced ordering in a parallel electrode cell. First, we discuss the kinetics of aggregation in a DC field as measured using video microscopy and digital image analysis. Rate constants were determined as a function of applied electric field strength and particle zeta potential. The kinetic parameters are compared to models based on electrohydrodynamic and electroosmotic fluid flow mechanisms Second, using monodisperse micron-sized particles, we examined the average interparticle spacing over a wide range of applied frequencies and field strengths. Variation of these parameters allows formation of closely-spaced arrangements and ordered arrays of widely separated particles. We find that there is a strong dependence on frequency, but there is surprisingly little influence of the electric field strength past a small threshold. Last, we present experiments with binary suspensions of similarly sized particles with negative but unequal surface potentials. A long-range lateral attraction is observed in an AC field. Depending on the frequency, this attractive interaction results in a diverse set of aggregate morphologies, including superstructured hexagonal lattices. These results are discussed in terms of induced dipole-dipole interactions and electrohydrodynamic flow. Finally, we explore the implications for practical applications.

A least-squares minimization approach for model parameters estimate by using a new magnetic anomaly formula

NASA Astrophysics Data System (ADS)

Abo-Ezz, E. R.; Essa, K. S.

2016-04-01

A new linear least-squares approach is proposed to interpret magnetic anomalies of the buried structures by using a new magnetic anomaly formula. This approach depends on solving different sets of algebraic linear equations in order to invert the depth ( z), amplitude coefficient ( K), and magnetization angle ( θ) of buried structures using magnetic data. The utility and validity of the new proposed approach has been demonstrated through various reliable synthetic data sets with and without noise. In addition, the method has been applied to field data sets from USA and India. The best-fitted anomaly has been delineated by estimating the root-mean squared (rms). Judging satisfaction of this approach is done by comparing the obtained results with other available geological or geophysical information.

Determination and representation of electric charge distributions associated with adverse weather conditions

NASA Technical Reports Server (NTRS)

Rompala, John T.

1992-01-01

Algorithms are presented for determining the size and location of electric charges which model storm systems and lightning strikes. The analysis utilizes readings from a grid of ground level field mills and geometric constraints on parameters to arrive at a representative set of charges. This set is used to generate three dimensional graphical depictions of the set as well as contour maps of the ground level electrical environment over the grid. The composite, analytic and graphic package is demonstrated and evaluated using controlled input data and archived data from a storm system. The results demonstrate the packages utility as: an operational tool in appraising adverse weather conditions; a research tool in studies of topics such as storm structure, storm dynamics, and lightning; and a tool in designing and evaluating grid systems.

Ultra-fast nonlinear optical properties and photophysical mechanism of a novel pyrene derivative

NASA Astrophysics Data System (ADS)

Zhang, Youwei; Yang, Junyi; Xiao, Zhengguo; Song, Yinglin

2016-10-01

The third-order nonlinear optical properties of 1-(pyrene-1-y1)-3-(3-methylthiophene) acrylic keton named PMTAK was investigated by using Z-scan technique. The light sources for picoseconds(ps) and femtosecond(fs) Z-scan were a mode-locked Nd: YAG laser (21 ps, 532 nm,10 Hz) and an Yb: KGW based fiber laser (190 fs, 515 nm,532 nm, 20 Hz), respectively. In the two cases, reverse saturation absorption(RSA) are observed. The dynamics of the sample's optical nonlinearity is discussed via the femtosecond time-resolved pump probe with phase object at 515nm. We believe that the molecules in excited state of particle population count is caused by two-photon absorption(TPA). The five-level theoretical model is used to analysis the optical nonlinear mechanism. Combining with the result of picosecond Z-scan experiment, a set of optical nonlinear parameters are calculated out. The femtosecond Z-scan experiment is taken to confirm these parameters. The obvious excited-state nonlinearity is found by the set of parameters. The result shows that the sample has good optical nonlinearity which indicates it has potential applications in nonlinear optics field.

Simultaneous emission and transmission scanning in PET oncology: the effect on parameter estimation

NASA Astrophysics Data System (ADS)

Meikle, S. R.; Eberl, S.; Hooper, P. K.; Fulham, M. J.

1997-02-01

The authors investigated potential sources of bias due to simultaneous emission and transmission (SET) scanning and their effect on parameter estimation in dynamic positron emission tomography (PET) oncology studies. The sources of bias considered include: i) variation in transmission spillover (into the emission window) throughout the field of view, ii) increased scatter arising from rod sources, and iii) inaccurate deadtime correction. Net bias was calculated as a function of the emission count rate and used to predict distortion in [/sup 18/F]2-fluoro-2-deoxy-D-glucose (FDG) and [/sup 11/C]thymidine tissue curves simulating the normal liver and metastatic involvement of the liver. The effect on parameter estimates was assessed by spectral analysis and compartmental modeling. The various sources of bias approximately cancel during the early part of the study when count rate is maximal. Scatter dominates in the latter part of the study, causing apparently decreased tracer clearance which is more marked for thymidine than for FDG. The irreversible disposal rate constant, K/sub i/, was overestimated by <10% for FDG and >30% for thymidine. The authors conclude that SET has a potential role in dynamic FDG PET but is not suitable for /sup 11/C-labeled compounds.

Validation of geometric models for fisheye lenses

NASA Astrophysics Data System (ADS)

Schneider, D.; Schwalbe, E.; Maas, H.-G.

The paper focuses on the photogrammetric investigation of geometric models for different types of optical fisheye constructions (equidistant, equisolid-angle, sterographic and orthographic projection). These models were implemented and thoroughly tested in a spatial resection and a self-calibrating bundle adjustment. For this purpose, fisheye images were taken with a Nikkor 8 mm fisheye lens on a Kodak DSC 14n Pro digital camera in a hemispherical calibration room. Both, the spatial resection and the bundle adjustment resulted in a standard deviation of unit weight of 1/10 pixel with a suitable set of simultaneous calibration parameters introduced into the camera model. The camera-lens combination was treated with all of the four basic models mentioned above. Using the same set of additional lens distortion parameters, the differences between the models can largely be compensated, delivering almost the same precision parameters. The relative object space precision obtained from the bundle adjustment was ca. 1:10 000 of the object dimensions. This value can be considered as a very satisfying result, as fisheye images generally have a lower geometric resolution as a consequence of their large field of view and also have a inferior imaging quality in comparison to most central perspective lenses.

Design of novel quinazolinone derivatives as inhibitors for 5HT7 receptor.

PubMed

Chitta, Aparna; Jatavath, Mohan Babu; Fatima, Sabiha; Manga, Vijjulatha

2012-02-01

To study the pharmacophore properties of quinazolinone derivatives as 5HT(7) inhibitors, 3D QSAR methodologies, namely Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were applied, partial least square (PLS) analysis was performed and QSAR models were generated. The derived model showed good statistical reliability in terms of predicting the 5HT(7) inhibitory activity of the quinazolione derivative, based on molecular property fields like steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor fields. This is evident from statistical parameters like q(2) (cross validated correlation coefficient) of 0.642, 0.602 and r(2) (conventional correlation coefficient) of 0.937, 0.908 for CoMFA and CoMSIA respectively. The predictive ability of the models to determine 5HT(7) antagonistic activity is validated using a test set of 26 molecules that were not included in the training set and the predictive r(2) obtained for the test set was 0.512 & 0.541. Further, the results of the derived model are illustrated by means of contour maps, which give an insight into the interaction of the drug with the receptor. The molecular fields so obtained served as the basis for the design of twenty new ligands. In addition, ADME (Adsorption, Distribution, Metabolism and Elimination) have been calculated in order to predict the relevant pharmaceutical properties, and the results are in conformity with required drug like properties.

Simulation of the effects of sub-breakdown electric fields on the chemical kinetics in nonpremixed counterflow methane/air flames

NASA Astrophysics Data System (ADS)

Belhi, Memdouh; Im, Hong; Computational Reacting Flows Laboratory, Clean Combustion Research Center Team

2017-11-01

The effects of an electric field on the combustion kinetics in nonpremixed counterflow methane/air flames were investigated via one-dimensional numerical simulations. A classical fluid model coupling Poison's equation with transport equations for combustion species and electric field-induced particles was used. A methane-air reaction mechanism accounting for the natural ionization in flames was combined with a set of reactions that describe the formation of active particles induced by the electric field. Kinetic parameters for electron-impact reactions and transport coefficients of electrons were modeled as functions of reduced electric field via solutions to the Boltzmann kinetic equation using the BOLSIG code. Mobility of ions was computed based on the (n,6,4) and coulomb interaction potentials, while the diffusion coefficient was approximated from the mobility using Einstein relation. Contributions of electron dissociation, excitation and ionization processes were characterized quantitatively. An analysis to identify the plasma regime where the electric field can alter the combustion kinetic was proposed.

Revealing Hidden Structural Order Controlling Both Fast and Slow Glassy Dynamics in Supercooled Liquids

NASA Astrophysics Data System (ADS)

Tong, Hua; Tanaka, Hajime

2018-01-01

The dynamics of a supercooled liquid near the glass transition is characterized by two-step relaxation, fast β and slow α relaxations. Because of the apparently disordered nature of glassy structures, there have been long debates over whether the origin of drastic slowing-down of the α relaxation accompanied by heterogeneous dynamics is thermodynamic or dynamic. Furthermore, it has been elusive whether there is any deep connection between fast β and slow α modes. To settle these issues, here we introduce a set of new structural order parameters characterizing sterically favored structures with high local packing capability, and then access structure-dynamics correlation by a novel nonlocal approach. We find that the particle mobility is under control of the static order parameter field. The fast β process is controlled by the instantaneous order parameter field locally, resulting in short-time particle-scale dynamics. Then the mobility field progressively develops with time t , following the initial order parameter field from disorder to more ordered regions. As is well known, the heterogeneity in the mobility field (dynamic heterogeneity) is maximized with a characteristic length ξ4, when t reaches the relaxation time τα. We discover that this mobility pattern can be predicted solely by a spatial coarse graining of the initial order parameter field at t =0 over a length ξ without any dynamical information. Furthermore, we find a relation ξ ˜ξ4, indicating that the static length ξ grows coherently with the dynamic one ξ4 upon cooling. This further suggests an intrinsic link between τα and ξ : the growth of the static length ξ is the origin of dynamical slowing-down. These we confirm for the first time in binary glass formers both in two and three spatial dimensions. Thus, a static structure has two intrinsic characteristic lengths, particle size and ξ , which control dynamics in local and nonlocal manners, resulting in the emergence of the two key relaxation modes, fast β and slow α processes, respectively. Because the two processes share a common structural origin, we can even predict a dynamic propensity pattern at long timescale from the fast β pattern. The presence of such intrinsic structure-dynamics correlation strongly indicates a thermodynamic nature of glass transition.

How market structure drives commodity prices

NASA Astrophysics Data System (ADS)

Li, Bin; Wong, K. Y. Michael; Chan, Amos H. M.; So, Tsz Yan; Heimonen, Hermanni; Wei, Junyi; Saad, David

2017-11-01

We introduce an agent-based model, in which agents set their prices to maximize profit. At steady state the market self-organizes into three groups: excess producers, consumers and balanced agents, with prices determined by their own resource level and a couple of macroscopic parameters that emerge naturally from the analysis, akin to mean-field parameters in statistical mechanics. When resources are scarce prices rise sharply below a turning point that marks the disappearance of excess producers. To compare the model with real empirical data, we study the relationship between commodity prices and stock-to-use ratios in a range of commodities such as agricultural products and metals. By introducing an elasticity parameter to mitigate noise and long-term changes in commodities data, we confirm the trend of rising prices, provide evidence for turning points, and indicate yield points for less essential commodities.

Optimization of the molecular dynamics method for simulations of DNA and ion transport through biological nanopores.

PubMed

Wells, David B; Bhattacharya, Swati; Carr, Rogan; Maffeo, Christopher; Ho, Anthony; Comer, Jeffrey; Aksimentiev, Aleksei

2012-01-01

Molecular dynamics (MD) simulations have become a standard method for the rational design and interpretation of experimental studies of DNA translocation through nanopores. The MD method, however, offers a multitude of algorithms, parameters, and other protocol choices that can affect the accuracy of the resulting data as well as computational efficiency. In this chapter, we examine the most popular choices offered by the MD method, seeking an optimal set of parameters that enable the most computationally efficient and accurate simulations of DNA and ion transport through biological nanopores. In particular, we examine the influence of short-range cutoff, integration timestep and force field parameters on the temperature and concentration dependence of bulk ion conductivity, ion pairing, ion solvation energy, DNA structure, DNA-ion interactions, and the ionic current through a nanopore.

A VIIRS ocean data simulator

NASA Astrophysics Data System (ADS)

Robinson, Wayne D.; Patt, Frederick S.; Franz, Bryan A.; Turpie, Kevin R.; McClain, Charles R.

2009-08-01

One of the roles of the VIIRS Ocean Science Team (VOST) is to assess the performance of the instrument and scientific processing software that generates ocean color parameters such as normalized water-leaving radiances and chlorophyll. A VIIRS data simulator is being developed to help aid in this work. The simulator will create a sufficient set of simulated Sensor Data Records (SDR) so that the ocean component of the VIIRS processing system can be tested. It will also have the ability to study the impact of instrument artifacts on the derived parameter quality. The simulator will use existing resources available to generate the geolocation information and to transform calibrated radiances to geophysical parameters and visa-versa. In addition, the simulator will be able to introduce land features, cloud fields, and expected VIIRS instrument artifacts. The design of the simulator and its progress will be presented.

Determination and correction of persistent biases in quantum annealers

PubMed Central

Perdomo-Ortiz, Alejandro; O’Gorman, Bryan; Fluegemann, Joseph; Biswas, Rupak; Smelyanskiy, Vadim N.

2016-01-01

Calibration of quantum computers is essential to the effective utilisation of their quantum resources. Specifically, the performance of quantum annealers is likely to be significantly impaired by noise in their programmable parameters, effectively misspecification of the computational problem to be solved, often resulting in spurious suboptimal solutions. We developed a strategy to determine and correct persistent, systematic biases between the actual values of the programmable parameters and their user-specified values. We applied the recalibration strategy to two D-Wave Two quantum annealers, one at NASA Ames Research Center in Moffett Field, California, and another at D-Wave Systems in Burnaby, Canada. We show that the recalibration procedure not only reduces the magnitudes of the biases in the programmable parameters but also enhances the performance of the device on a set of random benchmark instances. PMID:26783120

Crystal field parameters in UCI 4: Experiment versus theory

NASA Astrophysics Data System (ADS)

Zolnierek, Z.; Gajek, Z.; Malek, Ch. Khan

1984-08-01

Crystal field effect on U 4+ ion with the 3H 4 ground term in tetragonal ligand field of UCl 4 has been studied in detail. Crystal field parameters determined experimentally from optical spectroscopy and magnetic susceptibility are in good agreement with CFP sets derived from the modified point charge model and the ab initio method. Theoretical calculations lead to overestimating the A44< r4> and lowering the A02< r2> values in comparison to those found in the experiments. The discrepancies are, however, within an accuracy of calculations. A large reduction of expectation values of the magnetic moment operator for the eigenvectors of lowest CF levels (17.8%), determined from magnetic susceptibility, cannot be attributed to the overlap and covalency effects only. The detailed calculations have shown that the latter effects provide about 4.6% reduction of respective matrix elements, and the applied J-J mixing procedure increases this factor up to 6.5%. Since similar, as in UCl 4, reduction factor(≈15%) has already been observed in a number of different uranium compounds, it seems likely that this feature is involved in the intrinsic properties of the U 4+ ion. We endeavor to explain this effect in terms of configuration interaction mechanisms.

Investigation of Patient-Specific Cerebral Aneurysm using Volumetric PIV, CFD, and In Vitro PC-MRI

NASA Astrophysics Data System (ADS)

Brindise, Melissa; Dickerhoff, Ben; Saloner, David; Rayz, Vitaliy; Vlachos, Pavlos

2017-11-01

4D PC-MRI is a modality capable of providing time-resolved velocity fields in cerebral aneurysms in vivo. The MRI-measured velocities and subsequent hemodynamic parameters such as wall shear stress, and oscillatory shear index, can help neurosurgeons decide a course of treatment for a patient, e.g. whether to treat or monitor the aneurysm. However, low spatiotemporal resolution, limited velocity dynamic range, and inherent noise of PC-MRI velocity fields can have a notable effect on subsequent calculations, and should be investigated. In this work, we compare velocity fields obtained with 4D PC-MRI, computational fluid dynamics (CFD) and volumetric particle image velocimetry (PIV), using a patient-specific model of a basilar tip aneurysm. The same in vitro model is used for all three modalities and flow input parameters are controlled. In vivo, PC-MRI data was also acquired for this patient and used for comparison. Specifically, we investigate differences in the resulting velocity fields and biases in subsequent calculations. Further, we explore the effect these errors may have on assessment of the aneurysm progression and seek to develop corrective algorithms and other methodologies that can be used to improve the accuracy of hemodynamic analysis in clinical setting.

Molecular dynamics simulations of fluid cyclopropane with MP2/CBS-fitted intermolecular interaction potentials

NASA Astrophysics Data System (ADS)

Ho, Yen-Ching; Wang, Yi-Siang; Chao, Sheng D.

2017-08-01

Modeling fluid cycloalkanes with molecular dynamics simulations has proven to be a very challenging task partly because of lacking a reliable force field based on quantum chemistry calculations. In this paper, we construct an ab initio force field for fluid cyclopropane using the second-order Møller-Plesset perturbation theory. We consider 15 conformers of the cyclopropane dimer for the orientation sampling. Single-point energies at important geometries are calibrated by the coupled cluster with single, double, and perturbative triple excitation method. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) are used in extrapolating the interaction energies at the complete basis set limit. The force field parameters in a 9-site Lennard-Jones model are regressed by the calculated interaction energies without using empirical data. With this ab initio force field, we perform molecular dynamics simulations of fluid cyclopropane and calculate both the structural and dynamical properties. We compare the simulation results with those using an empirical force field and obtain a quantitative agreement for the detailed atom-wise radial distribution functions. The experimentally observed gross radial distribution function (extracted from the neutron scattering measurements) is well reproduced in our simulation. Moreover, the calculated self-diffusion coefficients and shear viscosities are in good agreement with the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with empirical force fields for simulating fluid cyclopropane.

A novel simulation theory and model system for multi-field coupling pipe-flow system

NASA Astrophysics Data System (ADS)

Chen, Yang; Jiang, Fan; Cai, Guobiao; Xu, Xu

2017-09-01

Due to the lack of a theoretical basis for multi-field coupling in many system-level models, a novel set of system-level basic equations for flow/heat transfer/combustion coupling is put forward. Then a finite volume model of quasi-1D transient flow field for multi-species compressible variable-cross-section pipe flow is established by discretising the basic equations on spatially staggered grids. Combining with the 2D axisymmetric model for pipe-wall temperature field and specific chemical reaction mechanisms, a finite volume model system is established; a set of specific calculation methods suitable for multi-field coupling system-level research is structured for various parameters in this model; specific modularisation simulation models can be further derived in accordance with specific structures of various typical components in a liquid propulsion system. This novel system can also be used to derive two sub-systems: a flow/heat transfer two-field coupling pipe-flow model system without chemical reaction and species diffusion; and a chemical equilibrium thermodynamic calculation-based multi-field coupling system. The applicability and accuracy of two sub-systems have been verified through a series of dynamic modelling and simulations in earlier studies. The validity of this system is verified in an air-hydrogen combustion sample system. The basic equations and the model system provide a unified universal theory and numerical system for modelling and simulation and even virtual testing of various pipeline systems.

Defining the Field of Existence of Shrouded Blades in High-Speed Gas Turbines

NASA Astrophysics Data System (ADS)

Belousov, Anatoliy I.; Nazdrachev, Sergeiy V.

2018-01-01

This work provides a method for determining the region of existence of banded blades of gas turbines for aircraft engines based on the analytical evaluation of tensile stresses in specific characteristic sections of the blade. This region is determined by the set of values of the parameter, which forms the law of distribution of the cross-sectional area of the cross-sections along the height of the airfoil. When seven independent parameters (gas-dynamic, structural and strength) are changed, the choice of the best option is proposed at the early design stage. As an example, the influence of the dimension of a turbine on the domain of the existence of banded blades is shown.

CMB constraints on the inflaton couplings and reheating temperature in α-attractor inflation

NASA Astrophysics Data System (ADS)

Drewes, Marco; Kang, Jin U.; Mun, Ui Ri

2017-11-01

We study reheating in α-attractor models of inflation in which the inflaton couples to other scalars or fermions. We show that the parameter space contains viable regions in which the inflaton couplings to radiation can be determined from the properties of CMB temperature fluctuations, in particular the spectral index. This may be the only way to measure these fundamental microphysical parameters, which shaped the universe by setting the initial temperature of the hot big bang and contain important information about the embedding of a given model of inflation into a more fundamental theory of physics. The method can be applied to other models of single field inflation.

Parameter Stability of the Functional–Structural Plant Model GREENLAB as Affected by Variation within Populations, among Seasons and among Growth Stages

PubMed Central

Ma, Yuntao; Li, Baoguo; Zhan, Zhigang; Guo, Yan; Luquet, Delphine; de Reffye, Philippe; Dingkuhn, Michael

2007-01-01

Background and Aims It is increasingly accepted that crop models, if they are to simulate genotype-specific behaviour accurately, should simulate the morphogenetic process generating plant architecture. A functional–structural plant model, GREENLAB, was previously presented and validated for maize. The model is based on a recursive mathematical process, with parameters whose values cannot be measured directly and need to be optimized statistically. This study aims at evaluating the stability of GREENLAB parameters in response to three types of phenotype variability: (1) among individuals from a common population; (2) among populations subjected to different environments (seasons); and (3) among different development stages of the same plants. Methods Five field experiments were conducted in the course of 4 years on irrigated fields near Beijing, China. Detailed observations were conducted throughout the seasons on the dimensions and fresh biomass of all above-ground plant organs for each metamer. Growth stage-specific target files were assembled from the data for GREENLAB parameter optimization. Optimization was conducted for specific developmental stages or the entire growth cycle, for individual plants (replicates), and for different seasons. Parameter stability was evaluated by comparing their CV with that of phenotype observation for the different sources of variability. A reduced data set was developed for easier model parameterization using one season, and validated for the four other seasons. Key Results and Conclusions The analysis of parameter stability among plants sharing the same environment and among populations grown in different environments indicated that the model explains some of the inter-seasonal variability of phenotype (parameters varied less than the phenotype itself), but not inter-plant variability (parameter and phenotype variability were similar). Parameter variability among developmental stages was small, indicating that parameter values were largely development-stage independent. The authors suggest that the high level of parameter stability observed in GREENLAB can be used to conduct comparisons among genotypes and, ultimately, genetic analyses. PMID:17158141

Improved Compressive Sensing of Natural Scenes Using Localized Random Sampling

PubMed Central

Barranca, Victor J.; Kovačič, Gregor; Zhou, Douglas; Cai, David

2016-01-01

Compressive sensing (CS) theory demonstrates that by using uniformly-random sampling, rather than uniformly-spaced sampling, higher quality image reconstructions are often achievable. Considering that the structure of sampling protocols has such a profound impact on the quality of image reconstructions, we formulate a new sampling scheme motivated by physiological receptive field structure, localized random sampling, which yields significantly improved CS image reconstructions. For each set of localized image measurements, our sampling method first randomly selects an image pixel and then measures its nearby pixels with probability depending on their distance from the initially selected pixel. We compare the uniformly-random and localized random sampling methods over a large space of sampling parameters, and show that, for the optimal parameter choices, higher quality image reconstructions can be consistently obtained by using localized random sampling. In addition, we argue that the localized random CS optimal parameter choice is stable with respect to diverse natural images, and scales with the number of samples used for reconstruction. We expect that the localized random sampling protocol helps to explain the evolutionarily advantageous nature of receptive field structure in visual systems and suggests several future research areas in CS theory and its application to brain imaging. PMID:27555464

Computational study of some benzamidine-based inhibitors of thrombin-like snake venom proteinases

NASA Astrophysics Data System (ADS)

Henriques, Elsa S.; Nascimento, Marco A. C.; Ramos, Maria João

Pit viper venoms contain a number of serine proteinases that, despite their observed coagulant thrombin-like action in vitro, exhibit a paradoxical benign defibrinogenating (anticoagulant) action in vivo, with clinical applications in preventing thrombi and improved blood circulation. Considering that several benzamidine-based inhibitors, some highly selective to thrombin, also inhibit the enzymatic activity of such venombins, the modeling of their enzyme-inhibitor interactions could provide valuable information on the topological factors that determine the divergences in activity. The first step, and the object of the present study, was to derive the necessary set of parameters, consistent with the CHARMM force field, and to perform molecular dynamics (MD) simulations on a few selected representatives of the inhibitors in question under physiological conditions. Bonding and van der Waals parameters were derived by analogy to similar ones in the existing force field. Net atomic charges were obtained with a restrained fitting to the molecular electrostatic potential generated at B3LYP/6-31G(d) level. The parameters were refined to reproduce the available experimental geometries and crystal data, and the MD simulations of the free inhibitors in aqueous solution at 298 K provided an insightful description of their available conformational space.

Modeling the effect of laser heating on the strength and failure of 7075-T6 aluminum

DOE PAGES

Florando, J. N.; Margraf, J. D.; Reus, J. F.; ...

2015-06-06

The effect of rapid laser heating on the response of 7075-T6 aluminum has been characterized using 3-D digital image correlation and a series of thermocouples. The experimental results indicate that as the samples are held under a constant load, the heating from the laser profile causes non-uniform temperature and strain fields, and the strain-rate increases dramatically as the sample nears failure. Simulations have been conducted using the LLNL multi-physics code ALE3D, and compared to the experiments. The strength and failure of the material was modeled using the Johnson–Cook strength and damage models. Here, in order to capture the response, amore » dual-condition criterion was utilized which calibrated one set of parameters to low temperature quasi-static strain rate data, while the other parameter set is calibrated to high temperature high strain rate data. The thermal effects were captured using temperature dependent thermal constants and invoking thermal transport with conduction, convection, and thermal radiation.« less

Design of cognitive engine for cognitive radio based on the rough sets and radial basis function neural network

NASA Astrophysics Data System (ADS)

Yang, Yanchao; Jiang, Hong; Liu, Congbin; Lan, Zhongli

2013-03-01

Cognitive radio (CR) is an intelligent wireless communication system which can dynamically adjust the parameters to improve system performance depending on the environmental change and quality of service. The core technology for CR is the design of cognitive engine, which introduces reasoning and learning methods in the field of artificial intelligence, to achieve the perception, adaptation and learning capability. Considering the dynamical wireless environment and demands, this paper proposes a design of cognitive engine based on the rough sets (RS) and radial basis function neural network (RBF_NN). The method uses experienced knowledge and environment information processed by RS module to train the RBF_NN, and then the learning model is used to reconfigure communication parameters to allocate resources rationally and improve system performance. After training learning model, the performance is evaluated according to two benchmark functions. The simulation results demonstrate the effectiveness of the model and the proposed cognitive engine can effectively achieve the goal of learning and reconfiguration in cognitive radio.

Incoherent pair generation in a beam-beam interaction simulation

NASA Astrophysics Data System (ADS)

Rimbault, C.; Bambade, P.; Mönig, K.; Schulte, D.

2006-03-01

This paper deals with two topics: the generation of incoherent pairs in two beam-beam simulation programs, GUINEA-PIG and CAIN, and the influence of the International Linear Collider (ILC) beam parameter choices on the background in the micro vertex detector (VD) induced by direct hits. One of the processes involved in incoherent pair creation (IPC) is equivalent to a four fermions interaction and its cross section can be calculated exactly with a dedicated generator, BDK. A comparison of GUINEA-PIG and CAIN results with BDK allows to identify and quantify the uncertainties on IPC background predictions and to benchmark the GUINEA-PIG calculation. Based on this simulation and different VD designs, the five currently suggested ILC beam parameter sets have been compared regarding IPC background induced in the VD by direct IPC hits. We emphasize that the high luminosity set, as it is currently defined, would constrain both the choices of magnetic field and VD inner layer radius.

Multifaceted Schwinger effect in de Sitter space

NASA Astrophysics Data System (ADS)

Sharma, Ramkishor; Singh, Suprit

2017-07-01

We investigate particle production à la the Schwinger mechanism in an expanding, flat de Sitter patch as is relevant for the inflationary epoch of our Universe. Defining states and particle content in curved spacetime is certainly not a unique process. There being different prescriptions on how that can be done, we have used the Schrödinger formalism to define instantaneous particle content of the state, etc. This allows us to go past the adiabatic regime to which the effect has been restricted in the previous studies and bring out its multifaceted nature in different settings. Each of these settings gives rise to contrasting features and behavior as per the effect of the electric field and expansion rate on the instantaneous mean particle number. We also quantify the degree of classicality of the process during its evolution using a "classicality parameter" constructed out of parameters of the Wigner function to obtain information about the quantum to classical transition in this case.

Supersymmetric Sneutrino-Higgs inflation

DOE PAGES

Deen, Rehan; Ovrut, Burt A.; Purves, Austin

2016-10-04

It is shown that in the phenomenologically realistic supersymmetric MSSM theory, a linear combination of the neutral, up Higgs field with the third family left- and right-handed sneutrinos can play the role of the cosmological inflaton. Assuming that supersymmetry is softly broken at a mass scale of order , the potential energy associated with this field allows for 60 e-foldings of inflation with the cosmological parameters being consistent with all Planck2015 data. The theory does not require any non-standard coupling to gravity and the physical fields are all sub-Planckian during the inflationary epoch. It will be shown that there ismore » a “robust” set of initial conditions which, in addition to satisfying the Planck data, simultaneously are consistent with all present LHC phenomenological requirements.« less

RF assisted switching in magnetic Josephson junctions

NASA Astrophysics Data System (ADS)

Caruso, R.; Massarotti, D.; Bolginov, V. V.; Ben Hamida, A.; Karelina, L. N.; Miano, A.; Vernik, I. V.; Tafuri, F.; Ryazanov, V. V.; Mukhanov, O. A.; Pepe, G. P.

2018-04-01

We test the effect of an external RF field on the switching processes of magnetic Josephson junctions (MJJs) suitable for the realization of fast, scalable cryogenic memories compatible with Single Flux Quantum logic. We show that the combined application of microwaves and magnetic field pulses can improve the performances of the device, increasing the separation between the critical current levels corresponding to logical "0" and "1." The enhancement of the current level separation can be as high as 80% using an optimal set of parameters. We demonstrate that external RF fields can be used as an additional tool to manipulate the memory states, and we expect that this approach may lead to the development of new methods of selecting MJJs and manipulating their states in memory arrays for various applications.

Stokes parameters modulator for birefringent filters

NASA Technical Reports Server (NTRS)

Dollfus, A.

1985-01-01

The Solar Birefringent Filter (Filter Polarisiant Solaire Selectif FPSS) of Meudon Observatory is presently located at the focus of a solar refractor with a 28 cm lens directly pointed at the Sun. It produces a diffraction limited image without instrumental polarization and with a spectral resolution of 46,000 in a field of 6 arc min. diameter. The instrument is calibrated for absolute Doppler velocity measurements and is presently used for quantitative imagery of the radial velocity motions in the photosphere. The short period oscillations are recorded. Work of adapting the instrument for the imagery of the solar surface in the Stokes parameters is discussed. The first polarizer of the birefringent filter, with a reference position angle 0 deg, is associated with a fixed quarter wave plate at +45 deg. A rotating quarter wave plate is set at 0 deg and can be turned by incremented steps of exactly +45 deg. Another quarter wave plate also initially set at 0 deg is simultaneously incremented by -45 deg but only on each even step of the first plate. A complete cycle of increments produces images for each of the 6 parameters I + or - Q, I + or - U and I + or - V. These images are then subtracted by pairs to produce a full image in the three Stokes parameters Q, U and V. With proper retardation tolerance and positioning accuracy of the quarter wave plates, the cross talk between the Stokes parameters was calculated and checked to be minimal.

Blocky inversion of multichannel elastic impedance for elastic parameters

NASA Astrophysics Data System (ADS)

Mozayan, Davoud Karami; Gholami, Ali; Siahkoohi, Hamid Reza

2018-04-01

Petrophysical description of reservoirs requires proper knowledge of elastic parameters like P- and S-wave velocities (Vp and Vs) and density (ρ), which can be retrieved from pre-stack seismic data using the concept of elastic impedance (EI). We propose an inversion algorithm which recovers elastic parameters from pre-stack seismic data in two sequential steps. In the first step, using the multichannel blind seismic inversion method (exploited recently for recovering acoustic impedance from post-stack seismic data), high-resolution blocky EI models are obtained directly from partial angle-stacks. Using an efficient total-variation (TV) regularization, each angle-stack is inverted independently in a multichannel form without prior knowledge of the corresponding wavelet. The second step involves inversion of the resulting EI models for elastic parameters. Mathematically, under some assumptions, the EI's are linearly described by the elastic parameters in the logarithm domain. Thus a linear weighted least squares inversion is employed to perform this step. Accuracy of the concept of elastic impedance in predicting reflection coefficients at low and high angles of incidence is compared with that of exact Zoeppritz elastic impedance and the role of low frequency content in the problem is discussed. The performance of the proposed inversion method is tested using synthetic 2D data sets obtained from the Marmousi model and also 2D field data sets. The results confirm the efficiency and accuracy of the proposed method for inversion of pre-stack seismic data.

Magnetised winds and their influence in the escaping upper atmosphere of HD 209458b

NASA Astrophysics Data System (ADS)

D'Angelo, Carolina Villarreal; Esquivel, Alejandro; Schneiter, Matías; Sgró, Mario Agustín

2018-06-01

Lyman α observations during an exoplanet transit have proved to be very useful to study the interaction between the stellar wind and the planetary atmosphere. They have been extensively used to constrain planetary system parameters that are not directly observed, such as the planetary mass loss rate. In this way, Ly α observations can be a powerful tool to infer the existence of a planetary magnetic field, since it is expected that the latter will affect the escaping planetary material. To explore the effect that magnetic fields have on the Ly α absorption of HD 209458b, we run a set of 3D MHD simulations including dipolar magnetic fields for the planet and the star. We assume values for the surface magnetic field at the poles of the planet in the range of [0-5] G, and from 1 to 5 G at the poles of the star. Our models also include collisional and photo-ionisation, radiative recombination, and an approximation for the radiation pressure. Our results show that the magnetic field of the planet and the star change the shape of the Ly α absorption profile, since it controls the extent of the planetary magnetosphere and the amount of neutral material inside it. The model that best reproduces the absorption observed in HD 209458b (with canonical values for the stellar wind parameters) corresponds to a dipole planetary field of ≲ 1 gauss at the poles.

Hydrologic Process-oriented Optimization of Electrical Resistivity Tomography

NASA Astrophysics Data System (ADS)

Hinnell, A.; Bechtold, M.; Ferre, T. A.; van der Kruk, J.

2010-12-01

Electrical resistivity tomography (ERT) is commonly used in hydrologic investigations. Advances in joint and coupled hydrogeophysical inversion have enhanced the quantitative use of ERT to construct and condition hydrologic models (i.e. identify hydrologic structure and estimate hydrologic parameters). However the selection of which electrical resistivity data to collect and use is often determined by a combination of data requirements for geophysical analysis, intuition on the part of the hydrogeophysicist and logistical constraints of the laboratory or field site. One of the advantages of coupled hydrogeophysical inversion is the direct link between the hydrologic model and the individual geophysical data used to condition the model. That is, there is no requirement to collect geophysical data suitable for independent geophysical inversion. The geophysical measurements collected can be optimized for estimation of hydrologic model parameters rather than to develop a geophysical model. Using a synthetic model of drip irrigation we evaluate the value of individual resistivity measurements to describe the soil hydraulic properties and then use this information to build a data set optimized for characterizing hydrologic processes. We then compare the information content in the optimized data set with the information content in a data set optimized using a Jacobian sensitivity analysis.

Predicting the High Redshift Galaxy Population for JWST

NASA Astrophysics Data System (ADS)

Flynn, Zoey; Benson, Andrew

2017-01-01

The James Webb Space Telescope will be launched in Oct 2018 with the goal of observing galaxies in the redshift range of z = 10 - 15. As redshift increases, the age of the Universe decreases, allowing us to study objects formed only a few hundred million years after the Big Bang. This will provide a valuable opportunity to test and improve current galaxy formation theory by comparing predictions for mass, luminosity, and number density to the observed data. We have made testable predictions with the semi-analytical galaxy formation model Galacticus. The code uses Markov Chain Monte Carlo methods to determine viable sets of model parameters that match current astronomical data. The resulting constrained model was then set to match the specifications of the JWST Ultra Deep Field Imaging Survey. Predictions utilizing up to 100 viable parameter sets were calculated, allowing us to assess the uncertainty in current theoretical expectations. We predict that the planned UDF will be able to observe a significant number of objects past redshift z > 9 but nothing at redshift z > 11. In order to detect these faint objects at redshifts z = 11-15 we need to increase exposure time by at least a factor of 1.66.

A coupled hidden Markov model for disease interactions

PubMed Central

Sherlock, Chris; Xifara, Tatiana; Telfer, Sandra; Begon, Mike

2013-01-01

To investigate interactions between parasite species in a host, a population of field voles was studied longitudinally, with presence or absence of six different parasites measured repeatedly. Although trapping sessions were regular, a different set of voles was caught at each session, leading to incomplete profiles for all subjects. We use a discrete time hidden Markov model for each disease with transition probabilities dependent on covariates via a set of logistic regressions. For each disease the hidden states for each of the other diseases at a given time point form part of the covariate set for the Markov transition probabilities from that time point. This allows us to gauge the influence of each parasite species on the transition probabilities for each of the other parasite species. Inference is performed via a Gibbs sampler, which cycles through each of the diseases, first using an adaptive Metropolis–Hastings step to sample from the conditional posterior of the covariate parameters for that particular disease given the hidden states for all other diseases and then sampling from the hidden states for that disease given the parameters. We find evidence for interactions between several pairs of parasites and of an acquired immune response for two of the parasites. PMID:24223436

Spontaneous scalarization with an extremely massive field and heavy neutron stars

NASA Astrophysics Data System (ADS)

Morisaki, Soichiro; Suyama, Teruaki

2017-10-01

We investigate the internal structure and the mass-radius relation of neutron stars in a recently proposed scalar-tensor theory dubbed asymmetron in which a massive scalar field undergoes spontaneous scalarization inside neutron stars. We focus on the case where the Compton wavelength is shorter than 10 km, which has not been investigated in the literature. By solving the modified Einstein equations, either purely numerically or by partially using a semianalytic method, we find that not only the weakening of gravity by spontaneous scalarization but also the scalar force affect the internal structure significantly in the massive case. We also find that the maximum mass of neutron stars is larger for certain parameter sets than that in general relativity and reaches 2 M⊙ even if the effect of strange hadrons is taken into account. There is even a range of parameters where the maximum mass of neutron stars largely exceeds the threshold that violates the causality bound in general relativity.

Open-source LCA tool for estimating greenhouse gas emissions from crude oil production using field characteristics.

PubMed

El-Houjeiri, Hassan M; Brandt, Adam R; Duffy, James E

2013-06-04

Existing transportation fuel cycle emissions models are either general and calculate nonspecific values of greenhouse gas (GHG) emissions from crude oil production, or are not available for public review and auditing. We have developed the Oil Production Greenhouse Gas Emissions Estimator (OPGEE) to provide open-source, transparent, rigorous GHG assessments for use in scientific assessment, regulatory processes, and analysis of GHG mitigation options by producers. OPGEE uses petroleum engineering fundamentals to model emissions from oil and gas production operations. We introduce OPGEE and explain the methods and assumptions used in its construction. We run OPGEE on a small set of fictional oil fields and explore model sensitivity to selected input parameters. Results show that upstream emissions from petroleum production operations can vary from 3 gCO2/MJ to over 30 gCO2/MJ using realistic ranges of input parameters. Significant drivers of emissions variation are steam injection rates, water handling requirements, and rates of flaring of associated gas.

Treatment of winery wastewater by electrochemical methods and advanced oxidation processes.

PubMed

Orescanin, Visnja; Kollar, Robert; Nad, Karlo; Mikelic, Ivanka Lovrencic; Gustek, Stefica Findri

2013-01-01

The aim of this research was development of new system for the treatment of highly polluted wastewater (COD = 10240 mg/L; SS = 2860 mg/L) originating from vine-making industry. The system consisted of the main treatment that included electrochemical methods (electro oxidation, electrocoagulation using stainless steel, iron and aluminum electrode sets) with simultaneous sonication and recirculation in strong electromagnetic field. Ozonation combined with UV irradiation in the presence of added hydrogen peroxide was applied for the post-treatment of the effluent. Following the combined treatment, the final removal efficiencies of the parameters color, turbidity, suspended solids and phosphates were over 99%, Fe, Cu and ammonia approximately 98%, while the removal of COD and sulfates was 77% and 62%, respectively. A new approach combining electrochemical methods with ultrasound in the strong electromagnetic field resulted in significantly better removal efficiencies for majority of the measured parameters compared to the biological methods, advanced oxidation processes or electrocoagulation. Reduction of the treatment time represents another advantage of this new approach.

Single- and multiple-pulse noncoherent detection statistics associated with partially developed speckle.

PubMed

Osche, G R

2000-08-20

Single- and multiple-pulse detection statistics are presented for aperture-averaged direct detection optical receivers operating against partially developed speckle fields. A partially developed speckle field arises when the probability density function of the received intensity does not follow negative exponential statistics. The case of interest here is the target surface that exhibits diffuse as well as specular components in the scattered radiation. An approximate expression is derived for the integrated intensity at the aperture, which leads to single- and multiple-pulse discrete probability density functions for the case of a Poisson signal in Poisson noise with an additive coherent component. In the absence of noise, the single-pulse discrete density function is shown to reduce to a generalized negative binomial distribution. The radar concept of integration loss is discussed in the context of direct detection optical systems where it is shown that, given an appropriate set of system parameters, multiple-pulse processing can be more efficient than single-pulse processing over a finite range of the integration parameter n.

Self-constrained inversion of potential fields

NASA Astrophysics Data System (ADS)

Paoletti, V.; Ialongo, S.; Florio, G.; Fedi, M.; Cella, F.

2013-11-01

We present a potential-field-constrained inversion procedure based on a priori information derived exclusively from the analysis of the gravity and magnetic data (self-constrained inversion). The procedure is designed to be applied to underdetermined problems and involves scenarios where the source distribution can be assumed to be of simple character. To set up effective constraints, we first estimate through the analysis of the gravity or magnetic field some or all of the following source parameters: the source depth-to-the-top, the structural index, the horizontal position of the source body edges and their dip. The second step is incorporating the information related to these constraints in the objective function as depth and spatial weighting functions. We show, through 2-D and 3-D synthetic and real data examples, that potential field-based constraints, for example, structural index, source boundaries and others, are usually enough to obtain substantial improvement in the density and magnetization models.

The electric dipole moment of magnesium deuteride, MgD.

PubMed

Steimle, Timothy C; Zhang, Ruohan; Wang, Hailing

2014-06-14

The (0,0) A(2)Π-X (2)Σ(+) band of a cold molecular beam sample of magnesium monodeuteride, MgD, has been recorded field-free and in the presence of a static electric field of up to 11 kV/cm. The lines associated with the lowest rotational levels are detected for the first time. The field-free spectrum was analyzed to produce an improved set of fine structure parameters for the A(2)Π (v = 0) state. The observed electric field induced splittings and shifts were analyzed to produce permanent electric dipole moments, μ(el) of 2.567(10)D and 1.31(8)D for A(2)Π (v = 0) and X(2)Σ(+)(v = 0) states, respectively. The recommended value for μ(el)(X(2)Σ(+) (v = 0)) for MgH, based upon the measured value for MgD, is 1.32(8)D.

The influence of anatomical and physiological parameters on the interference voltage at the input of unipolar cardiac pacemakers in low frequency electric fields.

PubMed

Joosten, S; Pammler, K; Silny, J

2009-02-07

The problem of electromagnetic interference of electronic implants such as cardiac pacemakers has been well known for many years. An increasing number of field sources in everyday life and occupational environment leads unavoidably to an increased risk for patients with electronic implants. However, no obligatory national or international safety regulations exist for the protection of this patient group. The aim of this study is to find out the anatomical and physiological worst-case conditions for patients with an implanted pacemaker adjusted to unipolar sensing in external time-varying electric fields. The results of this study with 15 volunteers show that, in electric fields, variation of the interference voltage at the input of a cardiac pacemaker adds up to 200% only because of individual factors. These factors should be considered in human studies and in the setting of safety regulations.

A Regionalization Approach to select the final watershed parameter set among the Pareto solutions

NASA Astrophysics Data System (ADS)

Park, G. H.; Micheletty, P. D.; Carney, S.; Quebbeman, J.; Day, G. N.

2017-12-01

The calibration of hydrological models often results in model parameters that are inconsistent with those from neighboring basins. Considering that physical similarity exists within neighboring basins some of the physically related parameters should be consistent among them. Traditional manual calibration techniques require an iterative process to make the parameters consistent, which takes additional effort in model calibration. We developed a multi-objective optimization procedure to calibrate the National Weather Service (NWS) Research Distributed Hydrological Model (RDHM), using the Nondominant Sorting Genetic Algorithm (NSGA-II) with expert knowledge of the model parameter interrelationships one objective function. The multi-objective algorithm enables us to obtain diverse parameter sets that are equally acceptable with respect to the objective functions and to choose one from the pool of the parameter sets during a subsequent regionalization step. Although all Pareto solutions are non-inferior, we exclude some of the parameter sets that show extremely values for any of the objective functions to expedite the selection process. We use an apriori model parameter set derived from the physical properties of the watershed (Koren et al., 2000) to assess the similarity for a given parameter across basins. Each parameter is assigned a weight based on its assumed similarity, such that parameters that are similar across basins are given higher weights. The parameter weights are useful to compute a closeness measure between Pareto sets of nearby basins. The regionalization approach chooses the Pareto parameter sets that minimize the closeness measure of the basin being regionalized. The presentation will describe the results of applying the regionalization approach to a set of pilot basins in the Upper Colorado basin as part of a NASA-funded project.

Diagnostic Ability of Wide-field Retinal Nerve Fiber Layer Maps Using Swept-Source Optical Coherence Tomography for Detection of Preperimetric and Early Perimetric Glaucoma.

PubMed

Lee, Won June; Na, Kyeong Ik; Kim, Young Kook; Jeoung, Jin Wook; Park, Ki Ho

2017-06-01

To evaluate the diagnostic ability of wide-field retinal nerve fiber layer (RNFL) maps with swept-source optical coherence tomography (SS-OCT) for detection of preperimetric (PPG) and early perimetric glaucoma (EG). One hundred eighty-four eyes, including 67 healthy eyes, 43 eyes with PPG, and 74 eyes with EG, were analyzed. Patients underwent a comprehensive ocular examination including red-free RNFL photography, visual field testing and wide-field SS-OCT scanning (DRI-OCT-1 Atlantis; Topcon, Tokyo, Japan). SS-OCT provides a wide-field RNFL thickness map and a SuperPixel map, which are composed of the RNFL deviation map of the peripapillary area and the deviation map of the composition of the ganglion cell layer with the inner plexiform layer and RNFL (GC-IPL+RNFL) in the macular area. The ability to discriminate PPG and EG from healthy eyes was assessed using sensitivity, specificity, and area under the receiver operating characteristic curve (AUC) for all parameters and criteria provided by the wide-field SS-OCT scan. The wide-field RNFL thickness map using SS-OCT showed the highest sensitivity of PPG-diagnostic and EG-diagnostic performance compared with the other SS-OCT criteria based on the internal normative base (93.0 and 97.3%, respectively). Among the SS-OCT continuous parameters, the RFNL thickness of the 7 clock-hour, inferior and inferotemporal macular ganglion cell analyses showed the largest AUC of PPG-diagnostic and EG-diagnostic performance (AUC=0.809 to 0.865). The wide-field RNFL thickness map using SS-OCT performed well in distinguishing eyes with PPG and EG from healthy eyes. In the clinical setting, wide-field RNFL maps of SS-OCT can be useful tools for detection of early-stage glaucoma.

On Takens’ last problem: tangencies and time averages near heteroclinic networks

NASA Astrophysics Data System (ADS)

Labouriau, Isabel S.; Rodrigues, Alexandre A. P.

2017-05-01

We obtain a structurally stable family of smooth ordinary differential equations exhibiting heteroclinic tangencies for a dense subset of parameters. We use this to find vector fields C 2-close to an element of the family exhibiting a tangency, for which the set of solutions with historic behaviour contains an open set. This provides an affirmative answer to Takens’ last problem (Takens 2008 Nonlinearity 21 T33-6). A limited solution with historic behaviour is one for which the time averages do not converge as time goes to infinity. Takens’ problem asks for dynamical systems where historic behaviour occurs persistently for initial conditions in a set with positive Lebesgue measure. The family appears in the unfolding of a degenerate differential equation whose flow has an asymptotically stable heteroclinic cycle involving two-dimensional connections of non-trivial periodic solutions. We show that the degenerate problem also has historic behaviour, since for an open set of initial conditions starting near the cycle, the time averages approach the boundary of a polygon whose vertices depend on the centres of gravity of the periodic solutions and their Floquet multipliers. We illustrate our results with an explicit example where historic behaviour arises C 2-close of a \\mathbf{SO}(2) -equivariant vector field.

The Nevada Rural Ozone Initiative: Field measurements of surface ozone in rural settings

NASA Astrophysics Data System (ADS)

Fine, R.; Gustin, M. S.; Weiss-Penzias, P. S.; Jaffe, D. A.; Peterson, C.

2011-12-01

The Nevada Rural Ozone Initiative (NVROI) focuses on measuring ozone and other parameters at rural sites across Nevada. The project was prompted by observations of elevated ozone concentrations at Great Basin National Park (GBNP), a remote location at the eastern boundary of the state. Past CASTNET data collected at GBNP demonstrated that the area will be out of attainment if the new ozone NAAQS are established at any values between 60 and 70 ppb. To examine the ozone sources we have augmented the CASTNET data at GBNP with measurements at additional sites. NVROI field sites are situated between 1390 and 2080 meters above sea level along transects consistent with the prevailing wind directions across the state. Data collection began in July 2011. Measurements indicate significant variability in the diel pattern of ozone concentrations between field sites suggesting that site specific physicochemical characteristics, free tropospheric inputs, and regional transport of air pollutants all influence observed values at these background sites. Ancillary gas, particulate matter, and meteorological parameters will be coupled with trajectory analyses to investigate the influence of local, regional, and long range sources on background ozone concentrations.

Unified Dark Matter scalar field models with fast transition

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

Bertacca, Daniele; Bruni, Marco; Piattella, Oliver F.

2011-02-01

We investigate the general properties of Unified Dark Matter (UDM) scalar field models with Lagrangians with a non-canonical kinetic term, looking specifically for models that can produce a fast transition between an early Einstein-de Sitter CDM-like era and a later Dark Energy like phase, similarly to the barotropic fluid UDM models in JCAP01(2010)014. However, while the background evolution can be very similar in the two cases, the perturbations are naturally adiabatic in fluid models, while in the scalar field case they are necessarily non-adiabatic. The new approach to building UDM Lagrangians proposed here allows to escape the common problem ofmore » the fine-tuning of the parameters which plague many UDM models. We analyse the properties of perturbations in our model, focusing on the the evolution of the effective speed of sound and that of the Jeans length. With this insight, we can set theoretical constraints on the parameters of the model, predicting sufficient conditions for the model to be viable. An interesting feature of our models is that what can be interpreted as w{sub DE} can be < −1 without violating the null energy conditions.« less

Introduction to polymer-based solid-contact ion-selective electrodes-basic concepts, practical considerations, and current research topics.

PubMed

Bieg, Christoph; Fuchsberger, Kai; Stelzle, Martin

2017-01-01

This review aims at providing an introductory overview for researchers new to the field of ion-selective electrodes. Both state of the art technology and novel developments towards solid-contact reference (sc-RE) and solid-contact ion selective electrodes (sc-ISE) are discussed. This technology has potentially widespread and important applications provided certain performance criteria can be met. We present basic concepts, operation principles, and theoretical considerations with regard to their function. Analytical performance and suitability of sc-RE and sc-ISE for a given application depend on critical parameters, which are discussed in this review. Comprehensive evaluation of sensor performance along this set of parameters is considered indispensable to allow for a well-founded comparison of different technologies. Methods and materials employed in the construction of sc-RE and sc-ISE, in particular the solid contact and the polymer membrane composite, are presented and discussed in detail. Operation principles beyond potentiometry are mentioned, which would further extend the field of ISE application. Finally, we conclude by directing the reader to important areas for further scientific research and development work considered particularly critical and promising for advancing this field in sensor R&D. Graphical Abstract ᅟ.