van der Waals criticality in AdS black holes: A phenomenological study

NASA Astrophysics Data System (ADS)

Bhattacharya, Krishnakanta; Majhi, Bibhas Ranjan; Samanta, Saurav

2017-10-01

Anti-de Sitter black holes exhibit van der Waals-type phase transition. In the extended phase-space formalism, the critical exponents for any spacetime metric are identical to the standard ones. Motivated by this fact, we give a general expression for the Helmholtz free energy near the critical point, which correctly reproduces these exponents. The idea is similar to the Landau model, which gives a phenomenological description of the usual second-order phase transition. Here, two main inputs are taken into account for the analysis: (a) black holes should have van der Waals-like isotherms, and (b) free energy can be expressed solely as a function of thermodynamic volume and horizon temperature. Resulting analysis shows that the form of Helmholtz free energy correctly encapsulates the features of the Landau function. We also discuss the isolated critical point accompanied by nonstandard values of critical exponents. The whole formalism is then extended to two other criticalities, namely, Y -X and T -S (based on the standard; i.e., nonextended phase space), where X and Y are generalized force and displacement, whereas T and S are the horizon temperature and entropy. We observe that in the former case Gibbs free energy plays the role of Landau function, whereas in the later case, that role is played by the internal energy (here, it is the black hole mass). Our analysis shows that, although the existence of a van der Waals phase transition depends on the explicit form of the black hole metric, the values of the critical exponents are universal in nature.

Mathematical Modeling of the Pituitary–Thyroid Feedback Loop: Role of a TSH-T3-Shunt and Sensitivity Analysis

PubMed Central

Berberich, Julian; Dietrich, Johannes W.; Hoermann, Rudolf; Müller, Matthias A.

2018-01-01

Despite significant progress in assay technology, diagnosis of functional thyroid disorders may still be a challenge, as illustrated by the vague upper limit of the reference range for serum thyrotropin (TSH). Diagnostical problems also apply to subjects affected by syndrome T, i.e., those 10% of hypothyroid patients who continue to suffer from poor quality of life despite normal TSH concentrations under substitution therapy with levothyroxine (L-T4). In this paper, we extend a mathematical model of the pituitary–thyroid feedback loop in order to improve the understanding of thyroid hormone homeostasis. In particular, we incorporate a TSH-T3-shunt inside the thyroid, whose existence has recently been demonstrated in several clinical studies. The resulting extended model shows good accordance with various clinical observations, such as a circadian rhythm in free peripheral triiodothyronine (FT3). Furthermore, we perform a sensitivity analysis of the derived model, revealing the dependence of TSH and hormone concentrations on different system parameters. The results have implications for clinical interpretation of thyroid tests, e.g., in the differential diagnosis of subclinical hypothyroidism. PMID:29619006

Mathematical Modeling of the Pituitary-Thyroid Feedback Loop: Role of a TSH-T3-Shunt and Sensitivity Analysis.

PubMed

Berberich, Julian; Dietrich, Johannes W; Hoermann, Rudolf; Müller, Matthias A

2018-01-01

Despite significant progress in assay technology, diagnosis of functional thyroid disorders may still be a challenge, as illustrated by the vague upper limit of the reference range for serum thyrotropin ( TSH ). Diagnostical problems also apply to subjects affected by syndrome T, i.e., those 10% of hypothyroid patients who continue to suffer from poor quality of life despite normal TSH concentrations under substitution therapy with levothyroxine ( L - T 4 ). In this paper, we extend a mathematical model of the pituitary-thyroid feedback loop in order to improve the understanding of thyroid hormone homeostasis. In particular, we incorporate a TSH - T 3 -shunt inside the thyroid, whose existence has recently been demonstrated in several clinical studies. The resulting extended model shows good accordance with various clinical observations, such as a circadian rhythm in free peripheral triiodothyronine ( FT 3 ). Furthermore, we perform a sensitivity analysis of the derived model, revealing the dependence of TSH and hormone concentrations on different system parameters. The results have implications for clinical interpretation of thyroid tests, e.g., in the differential diagnosis of subclinical hypothyroidism.

Broken Replica Symmetry Bounds in the Mean Field Spin Glass Model

NASA Astrophysics Data System (ADS)

Guerra, Francesco

By using a simple interpolation argument, in previous work we have proven the existence of the thermodynamic limit, for mean field disordered models, including the Sherrington-Kirkpatrick model, and the Derrida p-spin model. Here we extend this argument in order to compare the limiting free energy with the expression given by the Parisi Ansatz, and including full spontaneous replica symmetry breaking. Our main result is that the quenched average of the free energy is bounded from below by the value given in the Parisi Ansatz, uniformly in the size of the system. Moreover, the difference between the two expressions is given in the form of a sum rule, extending our previous work on the comparison between the true free energy and its replica symmetric Sherrington-Kirkpatrick approximation. We give also a variational bound for the infinite volume limit of the ground state energy per site.

Rural Free Universities: Extending the UFM Model. Final Report.

ERIC Educational Resources Information Center

Maes, Sue C.

Operating under a grant, the University for Man (UFM) in Manhattan, Kansas, tested the transferability of the UFM free university/community education model using four existing statewide delivery systems (public libraries, a private college consortium, a state cooperative extension service, an office of rural affairs) in five states: Kentucky,…

An Aeroelastic Perspective of Floating Offshore Wind Turbine Wake Formation and Instability

NASA Astrophysics Data System (ADS)

Rodriguez, Steven N.; Jaworski, Justin W.

2015-11-01

The wake formation and wake stability of floating offshore wind turbines are investigated from an aeroelastic perspective. The aeroelastic model is composed of the Sebastian-Lackner free-vortex wake aerodynamic model coupled to the nonlinear Hodges-Dowell beam equations, which are extended to include the effects of blade profile asymmetry, higher-order torsional effects, and kinetic energy components associated with periodic rigid-body motions of floating platforms. Rigid-body platform motions are also assigned to the aerodynamic model as varying inflow conditions to emulate operational rotor-wake interactions. Careful attention is given to the wake formation within operational states where the ratio of inflow velocity to induced velocity is over 50%. These states are most susceptible to aerodynamic instabilities, and provide a range of states about which a wake stability analysis can be performed. In addition, the stability analysis used for the numerical framework is implemented into a standalone free-vortex wake aerodynamic model. Both aeroelastic and standalone aerodynamic results are compared to evaluate the level of impact that flexible blades have on the wake formation and wake stability.

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.

PubMed

Stelzl, Lukas S; Kells, Adam; Rosta, Edina; Hummer, Gerhard

2017-12-12

We present an algorithm to calculate free energies and rates from molecular simulations on biased potential energy surfaces. As input, it uses the accumulated times spent in each state or bin of a histogram and counts of transitions between them. Optimal unbiased equilibrium free energies for each of the states/bins are then obtained by maximizing the likelihood of a master equation (i.e., first-order kinetic rate model). The resulting free energies also determine the optimal rate coefficients for transitions between the states or bins on the biased potentials. Unbiased rates can be estimated, e.g., by imposing a linear free energy condition in the likelihood maximization. The resulting "dynamic histogram analysis method extended to detailed balance" (DHAMed) builds on the DHAM method. It is also closely related to the transition-based reweighting analysis method (TRAM) and the discrete TRAM (dTRAM). However, in the continuous-time formulation of DHAMed, the detailed balance constraints are more easily accounted for, resulting in compact expressions amenable to efficient numerical treatment. DHAMed produces accurate free energies in cases where the common weighted-histogram analysis method (WHAM) for umbrella sampling fails because of slow dynamics within the windows. Even in the limit of completely uncorrelated data, where WHAM is optimal in the maximum-likelihood sense, DHAMed results are nearly indistinguishable. We illustrate DHAMed with applications to ion channel conduction, RNA duplex formation, α-helix folding, and rate calculations from accelerated molecular dynamics. DHAMed can also be used to construct Markov state models from biased or replica-exchange molecular dynamics simulations. By using binless WHAM formulated as a numerical minimization problem, the bias factors for the individual states can be determined efficiently in a preprocessing step and, if needed, optimized globally afterward.

BnmrOffice: A Free Software for β-nmr Data Analysis

NASA Astrophysics Data System (ADS)

Saadaoui, Hassan

A data-analysis framework with a graphical user interface (GUI) is developed to analyze β-nmr spectra in an automated and intuitive way. This program, named BnmrOffice is written in C++ and employs the QT libraries and tools for designing the GUI, and the CERN's Minuit optimization routines for minimization. The program runs under multiple platforms, and is available for free under the terms of the GNU GPL standards. The GUI is structured in tabs to search, plot and analyze data, along other functionalities. The user can tweak the minimization options; and fit multiple data files (or runs) using single or global fitting routines with pre-defined or new models. Currently, BnmrOffice reads TRIUMF's MUD data and ASCII files, and can be extended to other formats.

A projection-based model reduction strategy for the wave and vibration analysis of rotating periodic structures

NASA Astrophysics Data System (ADS)

Beli, D.; Mencik, J.-M.; Silva, P. B.; Arruda, J. R. F.

2018-05-01

The wave finite element method has proved to be an efficient and accurate numerical tool to perform the free and forced vibration analysis of linear reciprocal periodic structures, i.e. those conforming to symmetrical wave fields. In this paper, its use is extended to the analysis of rotating periodic structures, which, due to the gyroscopic effect, exhibit asymmetric wave propagation. A projection-based strategy which uses reduced symplectic wave basis is employed, which provides a well-conditioned eigenproblem for computing waves in rotating periodic structures. The proposed formulation is applied to the free and forced response analysis of homogeneous, multi-layered and phononic ring structures. In all test cases, the following features are highlighted: well-conditioned dispersion diagrams, good accuracy, and low computational time. The proposed strategy is particularly convenient in the simulation of rotating structures when parametric analysis for several rotational speeds is usually required, e.g. for calculating Campbell diagrams. This provides an efficient and flexible framework for the analysis of rotordynamic problems.

On the TAP Free Energy in the Mixed p-Spin Models

NASA Astrophysics Data System (ADS)

Chen, Wei-Kuo; Panchenko, Dmitry

2018-05-01

Thouless et al. (Phys Mag 35(3):593-601, 1977), derived a representation for the free energy of the Sherrington-Kirkpatrick model, called the TAP free energy, written as the difference of the energy and entropy on the extended configuration space of local magnetizations with an Onsager correction term. In the setting of mixed p-spin models with Ising spins, we prove that the free energy can indeed be written as the supremum of the TAP free energy over the space of local magnetizations whose Edwards-Anderson order parameter (self-overlap) is to the right of the support of the Parisi measure. Furthermore, for generic mixed p-spin models, we prove that the free energy is equal to the TAP free energy evaluated on the local magnetization of any pure state.

Bayesian Normalization Model for Label-Free Quantitative Analysis by LC-MS

PubMed Central

Nezami Ranjbar, Mohammad R.; Tadesse, Mahlet G.; Wang, Yue; Ressom, Habtom W.

2016-01-01

We introduce a new method for normalization of data acquired by liquid chromatography coupled with mass spectrometry (LC-MS) in label-free differential expression analysis. Normalization of LC-MS data is desired prior to subsequent statistical analysis to adjust variabilities in ion intensities that are not caused by biological differences but experimental bias. There are different sources of bias including variabilities during sample collection and sample storage, poor experimental design, noise, etc. In addition, instrument variability in experiments involving a large number of LC-MS runs leads to a significant drift in intensity measurements. Although various methods have been proposed for normalization of LC-MS data, there is no universally applicable approach. In this paper, we propose a Bayesian normalization model (BNM) that utilizes scan-level information from LC-MS data. Specifically, the proposed method uses peak shapes to model the scan-level data acquired from extracted ion chromatograms (EIC) with parameters considered as a linear mixed effects model. We extended the model into BNM with drift (BNMD) to compensate for the variability in intensity measurements due to long LC-MS runs. We evaluated the performance of our method using synthetic and experimental data. In comparison with several existing methods, the proposed BNM and BNMD yielded significant improvement. PMID:26357332

Pressure distribution under flexible polishing tools. I - Conventional aspheric optics

NASA Astrophysics Data System (ADS)

Mehta, Pravin K.; Hufnagel, Robert E.

1990-10-01

The paper presents a mathematical model, based on Kirchoff's thin flat plate theory, developed to determine polishing pressure distribution for a flexible polishing tool. A two-layered tool in which bending and compressive stiffnesses are equal is developed, which is formulated as a plate on a linearly elastic foundation. An equivalent eigenvalue problem and solution for a free-free plate are created from the plate formulation. For aspheric, anamorphic optical surfaces, the tool misfit is derived; it is defined as the result of movement from the initial perfect fit on the optic to any other position. The Polisher Design (POD) software for circular tools on aspheric optics is introduced. NASTRAN-based finite element analysis results are compared with the POD software, showing high correlation. By employing existing free-free eigenvalues and eigenfunctions, the work may be extended to rectangular polishing tools as well.

Representation of ocean-atmosphere processes associated with extended monsoon episodes over South Asia in CFSv2

NASA Astrophysics Data System (ADS)

Mohan, T. S.; Annamalai, H.; Marx, Larry; Huang, Bohua; Kinter, James

2018-02-01

In the present study, we analyze 30-years output from free run solutions of CFSv2 coupled model to assess the model’s representation of extended (>7 days) active and break monsoon episodes over south Asia. Process based diagnostics is applied to the individual and composite events to identify precursor signals in both ocean and atmospheric variables. Our examination suggests that CFSv2, like most coupled models, depict systematic biases in variables important for ocean-atmosphere interactions. Nevertheless, model solutions capture many aspects of monsoon extended break and active episodes realistically, encouraging us to apply process-based diagnostics. Diagnostics reveal that sea surface temperature (SST) variations over the northern Bay of Bengal where the climatological mixed-layer is thin, lead the in-situ precipitation anomalies by about 8 (10) days during extended active (break) episodes, and the precipitation anomalies over central India by 10-14 days. Mixed-layer heat budget analysis indicates for a close correspondence between SST tendency and net surface heat flux (Q_net). MSE budgets indicate that horizontal moisture advection to be a coherent precursor signal ( 10 days) during both extended break (dry advection) and active (moist advection) events. The lead timings in these precursor signals in CFSv2 solutions will be of potential use to monitor and predict extended monsoon episodes. Diagnostics, however, also indicate that for about 1/3 of the identified extended break and active episodes, inconsistencies in budget terms suggest precursor signals could lead to false alarms. Apart from false alarms, compared to observations, CFSv2 systematically simulates a greater number of extended monsoon active episodes.

Pteros: fast and easy to use open-source C++ library for molecular analysis.

PubMed

Yesylevskyy, Semen O

2012-07-15

An open-source Pteros library for molecular modeling and analysis of molecular dynamics trajectories for C++ programming language is introduced. Pteros provides a number of routine analysis operations ranging from reading and writing trajectory files and geometry transformations to structural alignment and computation of nonbonded interaction energies. The library features asynchronous trajectory reading and parallel execution of several analysis routines, which greatly simplifies development of computationally intensive trajectory analysis algorithms. Pteros programming interface is very simple and intuitive while the source code is well documented and easily extendible. Pteros is available for free under open-source Artistic License from http://sourceforge.net/projects/pteros/. Copyright © 2012 Wiley Periodicals, Inc.

Two-dimensional interaction of a shear flow with a free surface in a stratified fluid and its solitary-wave solutions via mathematical methods

NASA Astrophysics Data System (ADS)

Seadawy, Aly R.

2017-12-01

In this study, we presented the problem formulations of models for internal solitary waves in a stratified shear flow with a free surface. The nonlinear higher order of extended KdV equations for the free surface displacement is generated. We derived the coefficients of the nonlinear higher-order extended KdV equation in terms of integrals of the modal function for the linear long-wave theory. The wave amplitude potential and the fluid pressure of the extended KdV equation in the form of solitary-wave solutions are deduced. We discussed and analyzed the stability of the obtained solutions and the movement role of the waves by making graphs of the exact solutions.

Transition Pathway and Its Free-Energy Profile: A Protocol for Protein Folding Simulations

PubMed Central

Lee, In-Ho; Kim, Seung-Yeon; Lee, Jooyoung

2013-01-01

We propose a protocol that provides a systematic definition of reaction coordinate and related free-energy profile as the function of temperature for the protein-folding simulation. First, using action-derived molecular dynamics (ADMD), we investigate the dynamic folding pathway model of a protein between a fixed extended conformation and a compact conformation. We choose the pathway model to be the reaction coordinate, and the folding and unfolding processes are characterized by the ADMD step index, in contrast to the common a priori reaction coordinate as used in conventional studies. Second, we calculate free-energy profile as the function of temperature, by employing the replica-exchange molecular dynamics (REMD) method. The current method provides efficient exploration of conformational space and proper characterization of protein folding/unfolding dynamics from/to an arbitrary extended conformation. We demonstrate that combination of the two simulation methods, ADMD and REMD, provides understanding on molecular conformational changes in proteins. The protocol is tested on a small protein, penta-peptide of met-enkephalin. For the neuropeptide met-enkephalin system, folded, extended, and intermediate sates are well-defined through the free-energy profile over the reaction coordinate. Results are consistent with those in the literature. PMID:23917881

Three-stage Fabry-Perot liquid crystal tunable filter with extended spectral range.

PubMed

Zheng, Zhenrong; Yang, Guowei; Li, Haifeng; Liu, Xu

2011-01-31

A method to extend spectral range of tunable optical filter is proposed in this paper. Two same tunable Fabry-Perot filters and an additional tunable filter with different free spectral range are cascaded to extend spectral range and reduce sidelobes. Over 400 nm of free spectral range and 4 nm of full width at half maximum of the filter were achieved. Design procedure and simulation are described in detail. An experimental 3-stage tunable Fabry-Perot filter with visible and infrared spectra is demonstrated. The experimental results and the theoretical analysis are presented in detail to verify this method. The results revealed that a compact and extended tunable spectral range of Fabry-Perot filter can be easily attainable by this method.

Determination of Stark parameters by cross-calibration in a multi-element laser-induced plasma

NASA Astrophysics Data System (ADS)

Liu, Hao; Truscott, Benjamin S.; Ashfold, Michael N. R.

2016-05-01

We illustrate a Stark broadening analysis of the electron density Ne and temperature Te in a laser-induced plasma (LIP), using a model free of assumptions regarding local thermodynamic equilibrium (LTE). The method relies on Stark parameters determined also without assuming LTE, which are often unknown and unavailable in the literature. Here, we demonstrate that the necessary values can be obtained in situ by cross-calibration between the spectral lines of different charge states, and even different elements, given determinations of Ne and Te based on appropriate parameters for at least one observed transition. This approach enables essentially free choice between species on which to base the analysis, extending the range over which these properties can be measured and giving improved access to low-density plasmas out of LTE. Because of the availability of suitable tabulated values for several charge states of both Si and C, the example of a SiC LIP is taken to illustrate the consistency and accuracy of the procedure. The cross-calibrated Stark parameters are at least as reliable as values obtained by other means, offering a straightforward route to extending the literature in this area.

Dem Generation from Close-Range Photogrammetry Using Extended Python Photogrammetry Toolbox

NASA Astrophysics Data System (ADS)

Belmonte, A. A.; Biong, M. M. P.; Macatulad, E. G.

2017-10-01

Digital elevation models (DEMs) are widely used raster data for different applications concerning terrain, such as for flood modelling, viewshed analysis, mining, land development, engineering design projects, to name a few. DEMs can be obtained through various methods, including topographic survey, LiDAR or photogrammetry, and internet sources. Terrestrial close-range photogrammetry is one of the alternative methods to produce DEMs through the processing of images using photogrammetry software. There are already powerful photogrammetry software that are commercially-available and can produce high-accuracy DEMs. However, this entails corresponding cost. Although, some of these software have free or demo trials, these trials have limits in their usable features and usage time. One alternative is the use of free and open-source software (FOSS), such as the Python Photogrammetry Toolbox (PPT), which provides an interface for performing photogrammetric processes implemented through python script. For relatively small areas such as in mining or construction excavation, a relatively inexpensive, fast and accurate method would be advantageous. In this study, PPT was used to generate 3D point cloud data from images of an open pit excavation. The PPT was extended to add an algorithm converting the generated point cloud data into a usable DEM.

Brownian motion or Lévy walk? Stepping towards an extended statistical mechanics for animal locomotion

PubMed Central

Gautestad, Arild O.

2012-01-01

Animals moving under the influence of spatio-temporal scaling and long-term memory generate a kind of space-use pattern that has proved difficult to model within a coherent theoretical framework. An extended kind of statistical mechanics is needed, accounting for both the effects of spatial memory and scale-free space use, and put into a context of ecological conditions. Simulations illustrating the distinction between scale-specific and scale-free locomotion are presented. The results show how observational scale (time lag between relocations of an individual) may critically influence the interpretation of the underlying process. In this respect, a novel protocol is proposed as a method to distinguish between some main movement classes. For example, the ‘power law in disguise’ paradox—from a composite Brownian motion consisting of a superposition of independent movement processes at different scales—may be resolved by shifting the focus from pattern analysis at one particular temporal resolution towards a more process-oriented approach involving several scales of observation. A more explicit consideration of system complexity within a statistical mechanical framework, supplementing the more traditional mechanistic modelling approach, is advocated. PMID:22456456

Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson-Boltzmann Solvent.

PubMed

Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Cooper, Christopher D; Knepley, Matthew G; Bardhan, Jaydeep P

2017-06-13

We extend the linearized Poisson-Boltzmann (LPB) continuum electrostatic model for molecular solvation to address charge-hydration asymmetry. Our new solvation-layer interface condition (SLIC)/LPB corrects for first-shell response by perturbing the traditional continuum-theory interface conditions at the protein-solvent and the Stern-layer interfaces. We also present a GPU-accelerated treecode implementation capable of simulating large proteins, and our results demonstrate that the new model exhibits significant accuracy improvements over traditional LPB models, while reducing the number of fitting parameters from dozens (atomic radii) to just five parameters, which have physical meanings related to first-shell water behavior at an uncharged interface. In particular, atom radii in the SLIC model are not optimized but uniformly scaled from their Lennard-Jones radii. Compared to explicit-solvent free-energy calculations of individual atoms in small molecules, SLIC/LPB is significantly more accurate than standard parametrizations (RMS error 0.55 kcal/mol for SLIC, compared to RMS error of 3.05 kcal/mol for standard LPB). On parametrizing the electrostatic model with a simple nonpolar component for total molecular solvation free energies, our model predicts octanol/water transfer free energies with an RMS error 1.07 kcal/mol. A more detailed assessment illustrates that standard continuum electrostatic models reproduce total charging free energies via a compensation of significant errors in atomic self-energies; this finding offers a window into improving the accuracy of Generalized-Born theories and other coarse-grained models. Most remarkably, the SLIC model also reproduces positive charging free energies for atoms in hydrophobic groups, whereas standard PB models are unable to generate positive charging free energies regardless of the parametrized radii. The GPU-accelerated solver is freely available online, as is a MATLAB implementation.

Integration of Rotor Aerodynamic Optimization with the Conceptual Design of a Large Civil Tiltrotor

NASA Technical Reports Server (NTRS)

Acree, C. W., Jr.

2010-01-01

Coupling of aeromechanics analysis with vehicle sizing is demonstrated with the CAMRAD II aeromechanics code and NDARC sizing code. The example is optimization of cruise tip speed with rotor/wing interference for the Large Civil Tiltrotor (LCTR2) concept design. Free-wake models were used for both rotors and the wing. This report is part of a NASA effort to develop an integrated analytical capability combining rotorcraft aeromechanics, structures, propulsion, mission analysis, and vehicle sizing. The present paper extends previous efforts by including rotor/wing interference explicitly in the rotor performance optimization and implicitly in the sizing.

A model for HIV/AIDS pandemic with optimal control

NASA Astrophysics Data System (ADS)

Sule, Amiru; Abdullah, Farah Aini

2015-05-01

Human immunodeficiency virus and acquired immune deficiency syndrome (HIV/AIDS) is pandemic. It has affected nearly 60 million people since the detection of the disease in 1981 to date. In this paper basic deterministic HIV/AIDS model with mass action incidence function are developed. Stability analysis is carried out. And the disease free equilibrium of the basic model was found to be locally asymptotically stable whenever the threshold parameter (RO) value is less than one, and unstable otherwise. The model is extended by introducing two optimal control strategies namely, CD4 counts and treatment for the infective using optimal control theory. Numerical simulation was carried out in order to illustrate the analytic results.

Addendum to "Free energies from integral equation theories: enforcing path independence".

PubMed

Kast, Stefan M

2006-01-01

The variational formalism developed for the analysis of the path dependence of free energies from integral equation theories [S. M. Kast, Phys. Rev. E 67, 041203 (2003)] is extended in order to allow for the three-dimensional treatment of arbitrarily shaped solutes.

Method for the routine quantitative gas chromatographic analysis of major free fatty acids in butter and cream.

PubMed

Woo, A H; Lindsay, R C

1980-07-01

A rapid quantiative method was developed for routine analysis of the major, even carbon-numbered free fatty acids in butter and cream. Free fatty acids were isolated directly from intact samples by a modified silicic acid-potassium hydroxide arrestant column and were separated by gas chromatography with a 1.8 m x 2 mm inner diameter glass column packed with 10% neopentyl glycol adipate on 80/100 Chromosorb W. Purified, formic acid-saturated carrier gas was required for minimal peak tailing and extended column life. The accuracy and reproducibility of the mmethod was established through quantitative recovery studies of free fatty acid mixtures, free fatty acids added to butter, and replicate analysis of butter and cream samples.

Model-Based Safety Analysis

NASA Technical Reports Server (NTRS)

Joshi, Anjali; Heimdahl, Mats P. E.; Miller, Steven P.; Whalen, Mike W.

2006-01-01

System safety analysis techniques are well established and are used extensively during the design of safety-critical systems. Despite this, most of the techniques are highly subjective and dependent on the skill of the practitioner. Since these analyses are usually based on an informal system model, it is unlikely that they will be complete, consistent, and error free. In fact, the lack of precise models of the system architecture and its failure modes often forces the safety analysts to devote much of their effort to gathering architectural details about the system behavior from several sources and embedding this information in the safety artifacts such as the fault trees. This report describes Model-Based Safety Analysis, an approach in which the system and safety engineers share a common system model created using a model-based development process. By extending the system model with a fault model as well as relevant portions of the physical system to be controlled, automated support can be provided for much of the safety analysis. We believe that by using a common model for both system and safety engineering and automating parts of the safety analysis, we can both reduce the cost and improve the quality of the safety analysis. Here we present our vision of model-based safety analysis and discuss the advantages and challenges in making this approach practical.

Cascading failure in scale-free networks with tunable clustering

NASA Astrophysics Data System (ADS)

Zhang, Xue-Jun; Gu, Bo; Guan, Xiang-Min; Zhu, Yan-Bo; Lv, Ren-Li

2016-02-01

Cascading failure is ubiquitous in many networked infrastructure systems, such as power grids, Internet and air transportation systems. In this paper, we extend the cascading failure model to a scale-free network with tunable clustering and focus on the effect of clustering coefficient on system robustness. It is found that the network robustness undergoes a nonmonotonic transition with the increment of clustering coefficient: both highly and lowly clustered networks are fragile under the intentional attack, and the network with moderate clustering coefficient can better resist the spread of cascading. We then provide an extensive explanation for this constructive phenomenon via the microscopic point of view and quantitative analysis. Our work can be useful to the design and optimization of infrastructure systems.

Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA).

PubMed

Cao, Jie; Bjornsson, Ragnar; Bühl, Michael; Thiel, Walter; van Mourik, Tanja

2012-01-02

The conformations and relative stabilities of folded and extended 3-fluoro-γ-aminobutyric acid (3F-GABA) conformers were studied using explicit solvation models. Geometry optimisations in the gas phase with one or two explicit water molecules favour folded and neutral structures containing intramolecular NH···O-C hydrogen bonds. With three or five explicit water molecules zwitterionic minima are obtained, with folded structures being preferred over extended conformers. The stability of folded versus extended zwitterionic conformers increases on going from a PCM continuum solvation model to the microsolvated complexes, though extended structures become less disfavoured with the inclusion of more water molecules. Full explicit solvation was studied with a hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme and molecular dynamics simulations, including more than 6000 TIP3P water molecules. According to free energies obtained from thermodynamic integration at the PM3/MM level and corrected for B3LYP/MM total energies, the fully extended conformer is more stable than folded ones by about -4.5 kJ mol(-1). B3LYP-computed (3)J(F,H) NMR spin-spin coupling constants, averaged over PM3/MM-MD trajectories, agree best with experiment for this fully extended form, in accordance with the original NMR analysis. The seeming discrepancy between static PCM calculations and experiment noted previously is now resolved. That the inexpensive semiempirical PM3 method performs so well for this archetypical zwitterion is encouraging for further QM/MM studies of biomolecular systems. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Driving forces for adsorption of amphiphilic peptides to the air-water interface.

PubMed

Engin, Ozge; Villa, Alessandra; Sayar, Mehmet; Hess, Berk

2010-09-02

We have studied the partitioning of amphiphilic peptides at the air-water interface. The free energy of adsorption from bulk to interface was calculated by determining the potential of mean force via atomistic molecular dynamics simulations. To this end a method is introduced to restrain or constrain the center of mass of a group of molecules in a periodic system. The model amphiphilic peptides are composed of alternating valine and asparagine residues. The decomposition of the free energy difference between the bulk and interface is studied for different peptide block lengths. Our analysis revealed that for short amphiphilic peptides the surface driving force dominantly stems from the dehydration of hydrophobic side chains. The only opposing force is associated with the loss of orientational freedom of the peptide at the interface. For the peptides studied, the free energy difference scales linearly with the size of the molecule, since the peptides mainly adopt extended conformations both in bulk and at the interface. The free energy difference depends strongly on the water model, which can be rationalized through the hydration thermodynamics of hydrophobic solutes. Finally, we measured the reduction of the surface tension associated with complete coverage of the interface with peptides.

Greenland was nearly ice-free for extended periods during the Pleistocene

NASA Astrophysics Data System (ADS)

Schaefer, Joerg M.; Finkel, Robert C.; Balco, Greg; Alley, Richard B.; Caffee, Marc W.; Briner, Jason P.; Young, Nicolas E.; Gow, Anthony J.; Schwartz, Roseanne

2016-12-01

The Greenland Ice Sheet (GIS) contains the equivalent of 7.4 metres of global sea-level rise. Its stability in our warming climate is therefore a pressing concern. However, the sparse proxy evidence of the palaeo-stability of the GIS means that its history is controversial (compare refs 2 and 3 to ref. 4). Here we show that Greenland was deglaciated for extended periods during the Pleistocene epoch (from 2.6 million years ago to 11,700 years ago), based on new measurements of cosmic-ray-produced beryllium and aluminium isotopes (10Be and 26Al) in a bedrock core from beneath an ice core near the GIS summit. Models indicate that when this bedrock site is ice-free, any remaining ice is concentrated in the eastern Greenland highlands and the GIS is reduced to less than ten per cent of its current volume. Our results narrow the spectrum of possible GIS histories: the longest period of stability of the present ice sheet that is consistent with the measurements is 1.1 million years, assuming that this was preceded by more than 280,000 years of ice-free conditions. Other scenarios, in which Greenland was ice-free during any or all Pleistocene interglacials, may be more realistic. Our observations are incompatible with most existing model simulations that present a continuously existing Pleistocene GIS. Future simulations of the GIS should take into account that Greenland was nearly ice-free for extended periods under Pleistocene climate forcing.

Analysis of plasma-mediated ablation in aqueous tissue

NASA Astrophysics Data System (ADS)

Jiao, Jian; Guo, Zhixiong

2012-06-01

Plasma-mediated ablation using ultrafast lasers in transparent media such as aqueous tissues is studied. It is postulated that a critical seed free electron density exists due to the multiphoton ionization in order to trigger the avalanche ionization which causes ablation and during the avalanche ionization process the contribution of laser-induced photon ionization is negligible. Based on this assumption, the ablation process can be treated as two separate processes - the multiphoton and avalanche ionizations - at different time stages; so that an analytical solution to the evolution of plasma formation is obtained for the first time. The analysis is applied to plasma-mediated ablation in corneal epithelium and validated via comparison with experimental data available in the literature. The critical seed free-electron density and the time to initiate the avalanche ionization for sub-picosecond laser pulses are analyzed. It is found that the critical seed free-electron density decreases as the pulse width increases, obeying a tp-5.65 rule. This model is further extended to the estimation of crater size in the ablation of tissue-mimic polydimethylsiloxane (PDMS). The results match well with the available experimental measurements.

Is neoadjuvant chemoradiation with dose-escalation and consolidation chemotherapy sufficient to increase surgery-free and distant metastases-free survival in baseline cT3 rectal cancer?

PubMed

São Julião, Guilherme Pagin; Habr-Gama, Angelita; Vailati, Bruna Borba; Aguilar, Patricia Bailão; Sabbaga, Jorge; Araújo, Sérgio Eduardo Alonso; Mattacheo, Adrian; Alexandre, Flavia Andrea; Fernandez, Laura Melina; Gomes, Diogo Bugano; Gama-Rodrigues, Joaquim; Perez, Rodrigo Oliva

2018-01-01

Patients with cT3 rectal cancer are less likely to develop complete response to neoadjuvant chemoradiation (nCRT) and still face significant risk for systemic relapse. In this setting, radiation (RT) dose-escalation and consolidation chemotherapy in "extended" nCRT regimens have been suggested to improve primary tumor response and decrease the risks of systemic recurrences. For these reasons we compared surgery-free and distant-metastases free survival among cT3 patients undergoing standard or extended nCRT. Patients with distal and non-metastatic T3 rectal cancer managed by nCRT were retrospectively reviewed. Patients undergoing standard CRT (50.4 Gy and 2 cycles of 5FU-based chemotherapy) were compared to those undergoing extended CRT (54 Gy and 6 cycles of 5FU-based chemotherapy). Patients were assessed for tumor response at 8-10 weeks. Patients with complete clinical response (cCR) underwent organ-preservation strategy (Watch & Wait). Patients were referred to salvage surgery in the event of local recurrence during follow-up. Cox's logistic regression was performed to identify independent features associated with improved surgery-free survival after cCR and distant-metastases-free survival. 155 patients underwent standard and 66 patients extended CRT. Patients undergoing extended CRT were more likely to harbor larger initial tumor size (p = 0.04), baseline nodal metastases (cN+; p < 0.001) and higher tumor location (p = 0.02). Cox-regression analysis revealed that the type of nCRT regimen was not independently associated with distinct surgery-free survival after cCR or distant-metastases-free survival (p > 0.05). Dose-escalation and consolidation chemotherapy are insufficient to increase long-term surgery-free survival among cT3 rectal cancer patients and provides no advantage in distant metastases-free survival. Copyright © 2017 Elsevier Ltd, BASO ~ The Association for Cancer Surgery, and the European Society of Surgical Oncology. All rights reserved.

Surface Modeling of Workpiece and Tool Trajectory Planning for Spray Painting Robot

PubMed Central

Tang, Yang; Chen, Wei

2015-01-01

Automated tool trajectory planning for spray-painting robots is still a challenging problem, especially for a large free-form surface. A grid approximation of a free-form surface is adopted in CAD modeling in this paper. A free-form surface model is approximated by a set of flat patches. We describe here an efficient and flexible tool trajectory optimization scheme using T-Bézier curves calculated in a new way from trigonometrical bases. The distance between the spray gun and the free-form surface along the normal vector is varied. Automotive body parts, which are large free-form surfaces, are used to test the scheme. The experimental results show that the trajectory planning algorithm achieves satisfactory performance. This algorithm can also be extended to other applications. PMID:25993663

Surface modeling of workpiece and tool trajectory planning for spray painting robot.

PubMed

Tang, Yang; Chen, Wei

2015-01-01

Automated tool trajectory planning for spray-painting robots is still a challenging problem, especially for a large free-form surface. A grid approximation of a free-form surface is adopted in CAD modeling in this paper. A free-form surface model is approximated by a set of flat patches. We describe here an efficient and flexible tool trajectory optimization scheme using T-Bézier curves calculated in a new way from trigonometrical bases. The distance between the spray gun and the free-form surface along the normal vector is varied. Automotive body parts, which are large free-form surfaces, are used to test the scheme. The experimental results show that the trajectory planning algorithm achieves satisfactory performance. This algorithm can also be extended to other applications.

Domestic dog roaming patterns in remote northern Australian indigenous communities and implications for disease modelling.

PubMed

Hudson, Emily G; Brookes, Victoria J; Dürr, Salome; Ward, Michael P

2017-10-01

Although Australia is canine rabies free, the Northern Peninsula Area (NPA), Queensland and other northern Australian communities are at risk of an incursion due to proximity to rabies infected islands of Indonesia and existing disease spread pathways. Northern Australia also has large populations of free-roaming domestic dogs, presenting a risk of rabies establishment and maintenance should an incursion occur. Agent-based rabies spread models are being used to predict potential outbreak size and identify effective control strategies to aid incursion preparedness. A key component of these models is knowledge of dog roaming patterns to inform contact rates. However, a comprehensive understanding of how dogs utilise their environment and the heterogeneity of their movements to estimate contact rates is lacking. Using a novel simulation approach - and GPS data collected from 21 free-roaming domestic dogs in the NPA in 2014 and 2016 - we characterised the roaming patterns within this dog population. Multiple subsets from each individual dog's GPS dataset were selected representing different monitoring durations and a utilisation distribution (UD) and derived core (50%) and extended (95%) home ranges (HR) were estimated for each duration. Three roaming patterns were identified, based on changes in mean HR over increased monitoring durations, supported by assessment of maps of daily UDs of each dog. Stay-at-home dogs consolidated their HR around their owner's residence, resulting in a decrease in mean HR (both core and extended) as monitoring duration increased (median peak core and extended HR 0.336 and 3.696ha, respectively). Roamer dogs consolidated their core HR but their extended HR increased with longer monitoring durations, suggesting that their roaming patterns based on place of residence were more variable (median peak core and extended HR 0.391 and 6.049ha, respectively). Explorer dogs demonstrated large variability in their roaming patterns, with both core and extended HR increasing as monitoring duration increased (median peak core and extended HR 0.650 and 9.520ha, respectively). These findings are likely driven by multiple factors that have not been further investigated within this study. Different roaming patterns suggest heterogeneous contact rates between dogs in this population. These findings will be incorporated into disease-spread modelling to more realistically represent roaming patterns and improve model predictions. Copyright © 2017 Elsevier B.V. All rights reserved.

Novel diffuse optics system for continuous tissue viability monitoring: extended recovery in vivo testing in a porcine flap model

NASA Astrophysics Data System (ADS)

Lee, Seung Yup; Pakela, Julia M.; Hedrick, Taylor L.; Vishwanath, Karthik; Helton, Michael C.; Chung, Yooree; Kolodziejski, Noah J.; Stapels, Christopher J.; McAdams, Daniel R.; Fernandez, Daniel E.; Christian, James F.; O'Reilly, Jameson; Farkas, Dana; Ward, Brent B.; Feinberg, Stephen E.; Mycek, Mary-Ann

2017-02-01

In reconstructive surgery, tissue perfusion/vessel patency is critical to the success of microvascular free tissue flaps. Early detection of flap failure secondary to compromise of vascular perfusion would significantly increase the chances of flap salvage. We have developed a compact, clinically-compatible monitoring system to enable automated, minimally-invasive, continuous, and quantitative assessment of flap viability/perfusion. We tested the system's continuous monitoring capability during extended non-recovery surgery using an in vivo porcine free flap model. Initial results indicated that the system could assess flap viability/perfusion in a quantitative and continuous manner. With proven performance, the compact form constructed with cost-effective components would make this system suitable for clinical translation.

Attitudes of students of a health sciences university towards the extension of smoke-free policies at the university campuses of Barcelona (Spain).

PubMed

Martínez, Cristina; Méndez, Carlos; Sánchez, María; Martínez-Sánchez, José María

To assess attitudes towards the extension of outdoor smoke-free areas on university campuses. Cross-sectional study (n=384) conducted using a questionnaire administered to medical and nursing students in Barcelona in 2014. Information was obtained pertaining to support for indoor and outdoor smoking bans on university campuses, and the importance of acting as role models. Logistic regression analyses were performed to examine agreement. Most of the students agreed on the importance of health professionals and students as role models (74.9% and 64.1%, respectively) although there were statistically significant differences by smoking status and age. 90% of students reported exposure to smoke on campus. Students expressed strong support for indoor smoke-free policies (97.9%). However, only 39.3% of participants supported regulation of outdoor smoking for university campuses. Non-smokers (OR=12.315; 95% CI: 5.377-28.204) and students ≥22 years old (OR=3.001; 95% CI: 1.439-6.257) were the strongest supporters. The students supported indoor smoke-free policies for universities. However, support for extending smoke-free regulations to outdoor areas of university campuses was limited. It is necessary to educate students about tobacco control and emphasise their importance as role models before extending outdoor smoke-free legislation at university campuses. Copyright © 2016 SESPAS. Publicado por Elsevier España, S.L.U. All rights reserved.

Linear model for fast background subtraction in oligonucleotide microarrays.

PubMed

Kroll, K Myriam; Barkema, Gerard T; Carlon, Enrico

2009-11-16

One important preprocessing step in the analysis of microarray data is background subtraction. In high-density oligonucleotide arrays this is recognized as a crucial step for the global performance of the data analysis from raw intensities to expression values. We propose here an algorithm for background estimation based on a model in which the cost function is quadratic in a set of fitting parameters such that minimization can be performed through linear algebra. The model incorporates two effects: 1) Correlated intensities between neighboring features in the chip and 2) sequence-dependent affinities for non-specific hybridization fitted by an extended nearest-neighbor model. The algorithm has been tested on 360 GeneChips from publicly available data of recent expression experiments. The algorithm is fast and accurate. Strong correlations between the fitted values for different experiments as well as between the free-energy parameters and their counterparts in aqueous solution indicate that the model captures a significant part of the underlying physical chemistry.

TRANSP: status and planning

NASA Astrophysics Data System (ADS)

Andre, R.; Carlsson, J.; Gorelenkova, M.; Jardin, S.; Kaye, S.; Poli, F.; Yuan, X.

2016-10-01

TRANSP is an integrated interpretive and predictive transport analysis tool that incorporates state of the art heating/current drive sources and transport models. The treatments and transport solvers are becoming increasingly sophisticated and comprehensive. For instance, the ISOLVER component provides a free boundary equilibrium solution, while the PT- SOLVER transport solver is especially suited for stiff transport models such as TGLF. TRANSP incorporates high fidelity heating and current drive source models, such as NUBEAM for neutral beam injection, the beam tracing code TORBEAM for EC, TORIC for ICRF, the ray tracing TORAY and GENRAY for EC. The implementation of selected components makes efficient use of MPI for speed up of code calculations. Recently the GENRAY-CQL3D solver for modeling of LH heating and current drive has been implemented and currently being extended to multiple antennas, to allow modeling of EAST discharges. Also, GENRAY+CQL3D is being extended to the use of EC/EBW and of HHFW for NSTX-U. This poster will describe present uses of the code worldwide, as well as plans for upgrading the physics modules and code framework. Work supported by the US Department of Energy under DE-AC02-CH0911466.

Quantifying discrimination of Framingham risk functions with different survival C statistics.

PubMed

Pencina, Michael J; D'Agostino, Ralph B; Song, Linye

2012-07-10

Cardiovascular risk prediction functions offer an important diagnostic tool for clinicians and patients themselves. They are usually constructed with the use of parametric or semi-parametric survival regression models. It is essential to be able to evaluate the performance of these models, preferably with summaries that offer natural and intuitive interpretations. The concept of discrimination, popular in the logistic regression context, has been extended to survival analysis. However, the extension is not unique. In this paper, we define discrimination in survival analysis as the model's ability to separate those with longer event-free survival from those with shorter event-free survival within some time horizon of interest. This definition remains consistent with that used in logistic regression, in the sense that it assesses how well the model-based predictions match the observed data. Practical and conceptual examples and numerical simulations are employed to examine four C statistics proposed in the literature to evaluate the performance of survival models. We observe that they differ in the numerical values and aspects of discrimination that they capture. We conclude that the index proposed by Harrell is the most appropriate to capture discrimination described by the above definition. We suggest researchers report which C statistic they are using, provide a rationale for their selection, and be aware that comparing different indices across studies may not be meaningful. Copyright © 2012 John Wiley & Sons, Ltd.

Moment method analysis of linearly tapered slot antennas

NASA Technical Reports Server (NTRS)

Koeksal, Adnan

1993-01-01

A method of moments (MOM) model for the analysis of the Linearly Tapered Slot Antenna (LTSA) is developed and implemented. The model employs an unequal size rectangular sectioning for conducting parts of the antenna. Piecewise sinusoidal basis functions are used for the expansion of conductor current. The effect of the dielectric is incorporated in the model by using equivalent volume polarization current density and solving the equivalent problem in free-space. The feed section of the antenna including the microstripline is handled rigorously in the MOM model by including slotline short circuit and microstripline currents among the unknowns. Comparison with measurements is made to demonstrate the validity of the model for both the air case and the dielectric case. Validity of the model is also verified by extending the model to handle the analysis of the skew-plate antenna and comparing the results to those of a skew-segmentation modeling results of the same structure and to available data in the literature. Variation of the radiation pattern for the air LTSA with length, height, and taper angle is investigated, and the results are tabulated. Numerical results for the effect of the dielectric thickness and permittivity are presented.

Dynamical modeling and free vibration analysis of spinning pipes conveying fluid with axial deployment

NASA Astrophysics Data System (ADS)

Liang, Feng; Yang, Xiao-Dong; Zhang, Wei; Qian, Ying-Jing

2018-03-01

In this paper, a dynamical model of simply-supported spinning pipes conveying fluid with axial deployment is proposed and the transverse free vibration and stability for such a doubly gyroscopic system involving time-dependent parameters are investigated. The partial differential equations of motion are derived by the extended Hamilton principle and then truncated by the Galerkin technique. The time-variant frequencies, mode shapes and responses to initial conditions are comprehensively investigated to reveal the dynamical essence of the system. It is indicated that the qualitative stability evolution of the system mainly depends on the effect of fluid-structure interaction (FSI), while the spinning motion will enhance the pipe rigidity and eliminate the buckling instability. The dynamical evolution of a retracting pipe is almost inverse to that of the deploying one. The pipe possesses different mode configurations of spatial curves as the pipe length increases and some modal and response characteristics of the present system are found rather distinct from those of deploying cantilevered structures.

The brainstem reticular formation is a small-world, not scale-free, network

PubMed Central

Humphries, M.D; Gurney, K; Prescott, T.J

2005-01-01

Recently, it has been demonstrated that several complex systems may have simple graph-theoretic characterizations as so-called ‘small-world’ and ‘scale-free’ networks. These networks have also been applied to the gross neural connectivity between primate cortical areas and the nervous system of Caenorhabditis elegans. Here, we extend this work to a specific neural circuit of the vertebrate brain—the medial reticular formation (RF) of the brainstem—and, in doing so, we have made three key contributions. First, this work constitutes the first model (and quantitative review) of this important brain structure for over three decades. Second, we have developed the first graph-theoretic analysis of vertebrate brain connectivity at the neural network level. Third, we propose simple metrics to quantitatively assess the extent to which the networks studied are small-world or scale-free. We conclude that the medial RF is configured to create small-world (implying coherent rapid-processing capabilities), but not scale-free, type networks under assumptions which are amenable to quantitative measurement. PMID:16615219

a Study on Impact Analysis of Side Kick in Taekwondo

NASA Astrophysics Data System (ADS)

Lee, Jung-Hyun; Lee, Young-Shin; Han, Kyu-Hyun

Taekwondo is a martial art form and sport that uses the hands and feet for attack and defense. Taekwondo basic motion is composed of the breaking, competition and poomsea motions. The side kick is one of the most important breaking motions. The side kick with the front foot can be made in two steps. In the first step, the front foot is extended forward from the back stance free-fighting position. For the second step, the rear foot is followed simultaneously. Then, the side kick is executed while the entire body weight rests on the rear foot. In this paper, the impact analysis on a human model for kicking posture was carried out. The ADAMS/LifeMOD used numerical modeling and simulation for the side kick. The numerical human models for assailant and opponent in competition motion were developed. The maximum impact force on the human body was obtained by experiment and was applied to impact simulation. As a result, the impact displacement and velocity of the numerical human model were investigated.

OCCIMA: Optical Channel Characterization in Maritime Atmospheres

NASA Astrophysics Data System (ADS)

Hammel, Steve; Tsintikidis, Dimitri; deGrassie, John; Reinhardt, Colin; McBryde, Kevin; Hallenborg, Eric; Wayne, David; Gibson, Kristofor; Cauble, Galen; Ascencio, Ana; Rudiger, Joshua

2015-05-01

The Navy is actively developing diverse optical application areas, including high-energy laser weapons and free- space optical communications, which depend on an accurate and timely knowledge of the state of the atmospheric channel. The Optical Channel Characterization in Maritime Atmospheres (OCCIMA) project is a comprehensive program to coalesce and extend the current capability to characterize the maritime atmosphere for all optical and infrared wavelengths. The program goal is the development of a unified and validated analysis toolbox. The foundational design for this program coordinates the development of sensors, measurement protocols, analytical models, and basic physics necessary to fulfill this goal.

Interfacial free energy governs single polystyrene chain collapse in water and aqueous solutions.

PubMed

Li, Isaac T S; Walker, Gilbert C

2010-05-12

The hydrophobic interaction is significantly responsible for driving protein folding and self-assembly. To understand it, the thermodynamics, the role of water structure, the dewetting process surrounding hydrophobes, and related aspects have undergone extensive investigations. Here, we examine the hypothesis that polymer-solvent interfacial free energy is adequate to describe the energetics of the collapse of a hydrophobic homopolymer chain at fixed temperature, which serves as a much simplified model for studying the hydrophobic collapse of a protein. This implies that changes in polymer-solvent interfacial free energy should be directly proportional to the force to extend a collapsed polymer into a bad solvent. To test this hypothesis, we undertook single-molecule force spectroscopy on a collapsed, single, polystyrene chain in water-ethanol and water-salt mixtures where we measured the monomer solvation free energy from an ensemble average conformations. Different proportions within the binary mixture were used to create solvents with different interfacial free energies with polystyrene. In these mixed solvents, we observed a linear correlation between the interfacial free energy and the force required to extend the chain into solution, which is a direct measure of the solvation free energy per monomer on a single chain at room temperature. A simple analytical model compares favorably with the experimental results. This knowledge supports a common assumption that explicit water solvent may not be necessary for cases whose primary concerns are hydrophobic interactions and hydrophobic hydration.

Extending the Diffuse Layer Model of Surface Acidity Behavior: III. Estimating Bound Site Activity Coefficients

EPA Science Inventory

Although detailed thermodynamic analyses of the 2-pK diffuse layer surface complexation model generally specify bound site activity coefficients for the purpose of accounting for those non-ideal excess free energies contributing to bound site electrochemical potentials, in applic...

Beyond the scope of Free-Wilson analysis: building interpretable QSAR models with machine learning algorithms.

PubMed

Chen, Hongming; Carlsson, Lars; Eriksson, Mats; Varkonyi, Peter; Norinder, Ulf; Nilsson, Ingemar

2013-06-24

A novel methodology was developed to build Free-Wilson like local QSAR models by combining R-group signatures and the SVM algorithm. Unlike Free-Wilson analysis this method is able to make predictions for compounds with R-groups not present in a training set. Eleven public data sets were chosen as test cases for comparing the performance of our new method with several other traditional modeling strategies, including Free-Wilson analysis. Our results show that the R-group signature SVM models achieve better prediction accuracy compared with Free-Wilson analysis in general. Moreover, the predictions of R-group signature models are also comparable to the models using ECFP6 fingerprints and signatures for the whole compound. Most importantly, R-group contributions to the SVM model can be obtained by calculating the gradient for R-group signatures. For most of the studied data sets, a significant correlation with that of a corresponding Free-Wilson analysis is shown. These results suggest that the R-group contribution can be used to interpret bioactivity data and highlight that the R-group signature based SVM modeling method is as interpretable as Free-Wilson analysis. Hence the signature SVM model can be a useful modeling tool for any drug discovery project.

Experimental test of theory for the stability of partially saturated vertical cut slopes

USGS Publications Warehouse

Morse, Michael M.; Lu, N.; Wayllace, Alexandra; Godt, Jonathan W.; Take, W.A.

2014-01-01

This paper extends Culmann's vertical-cut analysis to unsaturated soils. To test the extended theory, unsaturated sand was compacted to a uniform porosity and moisture content in a laboratory apparatus. A sliding door that extended the height of the free face of the slope was lowered until the vertical cut failed. Digital images of the slope cross section and upper surface were acquired concurrently. A recently developed particle image velocimetry (PIV) tool was used to quantify soil displacement. The PIV analysis showed strain localization at varying distances from the sliding door prior to failure. The areas of localized strain were coincident with the location of the slope crest after failure. Shear-strength and soil-water-characteristic parameters of the sand were independently tested for use in extended analyses of the vertical-cut stability and of the failure plane angle. Experimental failure heights were within 22.3% of the heights predicted using the extended theory.

Analysis of Composite Skin-Stiffener Debond Specimens Using Volume Elements and a Shell/3D Modeling Technique

NASA Technical Reports Server (NTRS)

Krueger, Ronald; Minguet, Pierre J.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The debonding of a skin/stringer specimen subjected to tension was studied using three-dimensional volume element modeling and computational fracture mechanics. Mixed mode strain energy release rates were calculated from finite element results using the virtual crack closure technique. The simulations revealed an increase in total energy release rate in the immediate vicinity of the free edges of the specimen. Correlation of the computed mixed-mode strain energy release rates along the delamination front contour with a two-dimensional mixed-mode interlaminar fracture criterion suggested that in spite of peak total energy release rates at the free edge the delamination would not advance at the edges first. The qualitative prediction of the shape of the delamination front was confirmed by X-ray photographs of a specimen taken during testing. The good correlation between prediction based on analysis and experiment demonstrated the efficiency of a mixed-mode failure analysis for the investigation of skin/stiffener separation due to delamination in the adherents. The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to three-point bending is also demonstrated. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to capture the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlations of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents.

Efficacy of pirfenidone and disease severity of idiopathic pulmonary fibrosis: Extended analysis of phase III trial in Japan.

PubMed

Taguchi, Yoshio; Ebina, Masahito; Hashimoto, Seishu; Ogura, Takashi; Azuma, Arata; Taniguchi, Hiroyuki; Kondoh, Yasuhiro; Suga, Moritaka; Takahashi, Hiroki; Nakata, Koichiro; Sugiyama, Yukihiko; Kudoh, Shoji; Nukiwa, Toshihiro

2015-11-01

A phase III clinical trial of pirfenidone in patients with idiopathic pulmonary fibrosis (IPF) in Japan has revealed that pirfenidone attenuated the decline in vital capacity (VC) and improved progression-free survival (PFS). We conducted an extended analysis of the pirfenidone trial to investigate its efficacy with respect to IPF severity in the trial population. Patients in the phase III trial were stratified by baseline pulmonary functions including %VC predicted, %diffusion capacity for carbon monoxide predicted, and oxygen saturation by pulse oximetry on exertion and were categorized into mild, moderate, and severe groups of functional impairment. The efficacy of pirfenidone for VC and PFS over 52 weeks was compared among the three sub-populations. Of 264 patients, 102 (39%), 90 (34%), and 72 patients (27%) were classified as having mild, moderate, and severe grades of functional impairment, respectively. This classification was associated with arterial oxygen partial pressure at rest and degree of dyspnea at baseline. While pirfenidone attenuated VC decline at all grades of severity, covariance analysis revealed pirfenidone to have better efficacy in the sub-population with mild-grade IPF. Mixed model repeated measures analysis confirmed that pirfenidone markedly attenuated VC decline in patients with mild-grade IPF compared to its effects in patients with moderate or severe IPF. Pirfenidone also improved PFS markedly in patients with mild-grade IPF. This extended analysis suggested that pirfenidone exerted better therapeutic effects in patients with milder IPF. Further analysis with a larger population is needed to confirm these results. Copyright © 2015. Published by Elsevier B.V.

Investigation of the Low-Speed Stability and Control Characteristics of a 1/10-Scale Model of the Douglas XF4D-1 Airplane in the Langley Free-Flight Tunnel TED No. NACA DE 349

NASA Technical Reports Server (NTRS)

Johnson, Joseph L.

1951-01-01

An investigation of the low-speed, power-off stability and control characteristics of a 1/10-scale model of the Douglas XF4D-1 airplane has been made in the Langley free-flight tunnel. The model was flown with leading-edge slats retracted and extended over a lift-coefficient range from 0.5 to the stall. Only relatively low-altitude conditions were simulated and no attempt was made to determine the effect on the stability characteristics of freeing the controls. The longitudinal stability and control characteristics of the model were satisfactory for all conditions investigated except near the stall with slats extended, where the model had a slight nosing-up tendency. The lateral stability and control characteristics of the model were considered satisfactory for all conditions investigated except near the stall with slats retracted, where a change in sign of the static- directional-stability parameter Cn(sub beta) caused the model to be directionally divergent. The addition of an extension to the top of the vertical tail did not increase Cn(sub beta) enough to eliminate the directional divergence of the model, but a large increase in Cn(sub beta) that was obtainable by artificial means appeared to eliminate the divergence and flights near the stall could be made. Artificially increasing the stability derivative-Cn(sub r) (yawing moment due to yawing) and Cn(sub p) (yawing moment due to rolling) had little effect on the divergence for the range of these parameters investigated. Calculations indicate that the damping of the lateral oscillation of the airplane with slats retracted or extended will be satisfactory at sea level but will be only marginally satisfactory at 40,000 feet.

Open Source Molecular Modeling

PubMed Central

Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan

2016-01-01

The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications. Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. In this review we categorize, enumerate, and describe available open source software packages for molecular modeling and computational chemistry. PMID:27631126

Clustering of spontaneous recurrent seizures separated by long seizure-free periods: An extended video-EEG monitoring study of a pilocarpine mouse model.

PubMed

Lim, Jung-Ah; Moon, Jangsup; Kim, Tae-Joon; Jun, Jin-Sun; Park, Byeongsu; Byun, Jung-Ick; Sunwoo, Jun-Sang; Park, Kyung-Il; Lee, Soon-Tae; Jung, Keun-Hwa; Jung, Ki-Young; Kim, Manho; Jeon, Daejong; Chu, Kon; Lee, Sang Kun

2018-01-01

Seizure clustering is a common and significant phenomenon in patients with epilepsy. The clustering of spontaneous recurrent seizures (SRSs) in animal models of epilepsy, including mouse pilocarpine models, has been reported. However, most studies have analyzed seizures for a short duration after the induction of status epilepticus (SE). In this study, we investigated the detailed characteristics of seizure clustering in the chronic stage of a mouse pilocarpine-induced epilepsy model for an extended duration by continuous 24/7 video-EEG monitoring. A seizure cluster was defined as the occurrence of one or more seizures per day for at least three consecutive days and at least five seizures during the cluster period. We analyzed the cluster duration, seizure-free period, cluster interval, and numbers of seizures within and outside the seizure clusters. The video-EEG monitoring began 84.5±33.7 days after the induction of SE and continued for 53.7±20.4 days. Every mouse displayed seizure clusters, and 97.0% of the seizures occurred within a cluster period. The seizure clusters were followed by long seizure-free periods of 16.3±6.8 days, showing a cyclic pattern. The SRSs also occurred in a grouped pattern within a day. We demonstrate that almost all seizures occur in clusters with a cyclic pattern in the chronic stage of a mouse pilocarpine-induced epilepsy model. The seizure-free periods between clusters were long. These findings should be considered when performing in vivo studies using this animal model. Furthermore, this model might be appropriate for studying the unrevealed mechanism of ictogenesis.

Modeling of Dissipation Element Statistics in Turbulent Non-Premixed Jet Flames

NASA Astrophysics Data System (ADS)

Denker, Dominik; Attili, Antonio; Boschung, Jonas; Hennig, Fabian; Pitsch, Heinz

2017-11-01

The dissipation element (DE) analysis is a method for analyzing and compartmentalizing turbulent scalar fields. DEs can be described by two parameters, namely the Euclidean distance l between their extremal points and the scalar difference in the respective points Δϕ . The joint probability density function (jPDF) of these two parameters P(Δϕ , l) is expected to suffice for a statistical reconstruction of the scalar field. In addition, reacting scalars show a strong correlation with these DE parameters in both premixed and non-premixed flames. Normalized DE statistics show a remarkable invariance towards changes in Reynolds numbers. This feature of DE statistics was exploited in a Boltzmann-type evolution equation based model for the probability density function (PDF) of the distance between the extremal points P(l) in isotropic turbulence. Later, this model was extended for the jPDF P(Δϕ , l) and then adapted for the use in free shear flows. The effect of heat release on the scalar scales and DE statistics is investigated and an extended model for non-premixed jet flames is introduced, which accounts for the presence of chemical reactions. This new model is validated against a series of DNS of temporally evolving jet flames. European Research Council Project ``Milestone''.

Event time analysis of longitudinal neuroimage data.

PubMed

Sabuncu, Mert R; Bernal-Rusiel, Jorge L; Reuter, Martin; Greve, Douglas N; Fischl, Bruce

2014-08-15

This paper presents a method for the statistical analysis of the associations between longitudinal neuroimaging measurements, e.g., of cortical thickness, and the timing of a clinical event of interest, e.g., disease onset. The proposed approach consists of two steps, the first of which employs a linear mixed effects (LME) model to capture temporal variation in serial imaging data. The second step utilizes the extended Cox regression model to examine the relationship between time-dependent imaging measurements and the timing of the event of interest. We demonstrate the proposed method both for the univariate analysis of image-derived biomarkers, e.g., the volume of a structure of interest, and the exploratory mass-univariate analysis of measurements contained in maps, such as cortical thickness and gray matter density. The mass-univariate method employs a recently developed spatial extension of the LME model. We applied our method to analyze structural measurements computed using FreeSurfer, a widely used brain Magnetic Resonance Image (MRI) analysis software package. We provide a quantitative and objective empirical evaluation of the statistical performance of the proposed method on longitudinal data from subjects suffering from Mild Cognitive Impairment (MCI) at baseline. Copyright © 2014 Elsevier Inc. All rights reserved.

Analytical and experimental investigation of a 1/8-scale dynamic model of the shuttle orbiter. Volume 3B: Supporting data

NASA Technical Reports Server (NTRS)

Mason, P. W.; Harris, H. G.; Zalesak, J.; Bernstein, M.

1974-01-01

The NASA Structural Analysis System (NASTRAN) Model 1 finite element idealization, input data, and detailed analytical results are presented. The data presented include: substructuring analysis for normal modes, plots of member data, plots of symmetric free-free modes, plots of antisymmetric free-free modes, analysis of the wing, analysis of the cargo doors, analysis of the payload, and analysis of the orbiter.

Solvation Free Energies of Alanine Peptides: The Effect of Flexibility

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

Kokubo, Hironori; Harris, Robert C.; Asthagiri, Dilip

The electrostatic (?Gel), cavity-formation (?Gvdw), and total (?G) solvation free energies for 10 alanine peptides ranging in length (n) from 1 to 10 monomers were calculated. The free energies were computed both with xed, extended conformations of the peptides and again for some of the peptides without constraints. The solvation free energies, ?Gel, ?Gvdw, and ?G, were found to be linear in n, with the slopes of the best-fit lines being gamma_el, gamma_vdw, and gamma, respectively. Both gamma_el and gamma were negative for fixed and flexible peptides, and gamma_vdw was negative for fixed peptides. That gamma_vdw was negative was surprising,more » as experimental data on alkanes, theoretical models, and MD computations on small molecules and model systems generally suggest that gamma_vdw should be positive. A negative gamma_vdw seemingly contradicts the notion that ?Gvdw drives the initial collapse of the protein when it folds by favoring conformations with small surface areas, but when we computed ?Gvdw for the flexible peptides, thereby allowing the peptides to assume natural ensembles of more compact conformations, gamma-vdw was positive. Because most proteins do not assume extended conformations, a ?Gvdw that increases with increasing surface area may be typical for globular proteins. An alternative hypothesis is that the collapse is driven by intramolecular interactions. We show that the intramolecular van der Waal's interaction energy is more favorable for the flexible than for the extended peptides, seemingly favoring this hypothesis, but the large fluctuations in this energy may make attributing the collapse of the peptide to this intramolecular energy difficult.« less

Control of flexible beams using a free-free active truss

NASA Technical Reports Server (NTRS)

Clark, W. W.; Kimiavi, B.; Robertshaw, H. H.

1989-01-01

An analytical and experimental study involving controlling flexible beams using a free-free active truss is presented. This work extends previous work in controlling flexible continua with active trusses which were configured with fixed-free boundary conditions. The following describes the Lagrangian approach used to derive the equations of motion for the active truss and the beams attached to it. A partial-state feedback control law is derived for this system based on a full-state feedback Linear Quadratic Regulator method. The analytical model is examined via numerical simulations and the results are compared to a similar experimental apparatus described herein. The results show that control of a flexible continua is possible with a free-free active truss.

The Vortex Lattice Method for the Rotor-Vortex Interaction Problem

NASA Technical Reports Server (NTRS)

Padakannaya, R.

1974-01-01

The rotor blade-vortex interaction problem and the resulting impulsive airloads which generate undesirable noise levels are discussed. A numerical lifting surface method to predict unsteady aerodynamic forces induced on a finite aspect ratio rectangular wing by a straight, free vortex placed at an arbitrary angle in a subsonic incompressible free stream is developed first. Using a rigid wake assumption, the wake vortices are assumed to move downsteam with the free steam velocity. Unsteady load distributions are obtained which compare favorably with the results of planar lifting surface theory. The vortex lattice method has been extended to a single bladed rotor operating at high advance ratios and encountering a free vortex from a fixed wing upstream of the rotor. The predicted unsteady load distributions on the model rotor blade are generally in agreement with the experimental results. This method has also been extended to full scale rotor flight cases in which vortex induced loads near the tip of a rotor blade were indicated. In both the model and the full scale rotor blade airload calculations a flat planar wake was assumed which is a good approximation at large advance ratios because the downwash is small in comparison to the free stream at large advance ratios. The large fluctuations in the measured airloads near the tip of the rotor blade on the advance side is predicted closely by the vortex lattice method.

iMODS: internal coordinates normal mode analysis server.

PubMed

López-Blanco, José Ramón; Aliaga, José I; Quintana-Ortí, Enrique S; Chacón, Pablo

2014-07-01

Normal mode analysis (NMA) in internal (dihedral) coordinates naturally reproduces the collective functional motions of biological macromolecules. iMODS facilitates the exploration of such modes and generates feasible transition pathways between two homologous structures, even with large macromolecules. The distinctive internal coordinate formulation improves the efficiency of NMA and extends its applicability while implicitly maintaining stereochemistry. Vibrational analysis, motion animations and morphing trajectories can be easily carried out at different resolution scales almost interactively. The server is versatile; non-specialists can rapidly characterize potential conformational changes, whereas advanced users can customize the model resolution with multiple coarse-grained atomic representations and elastic network potentials. iMODS supports advanced visualization capabilities for illustrating collective motions, including an improved affine-model-based arrow representation of domain dynamics. The generated all-heavy-atoms conformations can be used to introduce flexibility for more advanced modeling or sampling strategies. The server is free and open to all users with no login requirement at http://imods.chaconlab.org. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

Risk Factors for Addiction and Their Association with Model-Based Behavioral Control.

PubMed

Reiter, Andrea M F; Deserno, Lorenz; Wilbertz, Tilmann; Heinze, Hans-Jochen; Schlagenhauf, Florian

2016-01-01

Addiction shows familial aggregation and previous endophenotype research suggests that healthy relatives of addicted individuals share altered behavioral and cognitive characteristics with individuals suffering from addiction. In this study we asked whether impairments in behavioral control proposed for addiction, namely a shift from goal-directed, model-based toward habitual, model-free control, extends toward an unaffected sample (n = 20) of adult children of alcohol-dependent fathers as compared to a sample without any personal or family history of alcohol addiction (n = 17). Using a sequential decision-making task designed to investigate model-free and model-based control combined with a computational modeling analysis, we did not find any evidence for altered behavioral control in individuals with a positive family history of alcohol addiction. Independent of family history of alcohol dependence, we however observed that the interaction of two different risk factors of addiction, namely impulsivity and cognitive capacities, predicts the balance of model-free and model-based behavioral control. Post-hoc tests showed a positive association of model-based behavior with cognitive capacity in the lower, but not in the higher impulsive group of the original sample. In an independent sample of particularly high- vs. low-impulsive individuals, we confirmed the interaction effect of cognitive capacities and high vs. low impulsivity on model-based control. In the confirmation sample, a positive association of omega with cognitive capacity was observed in highly impulsive individuals, but not in low impulsive individuals. Due to the moderate sample size of the study, further investigation of the association of risk factors for addiction with model-based behavior in larger sample sizes is warranted.

Discrete effect on the halfway bounce-back boundary condition of multiple-relaxation-time lattice Boltzmann model for convection-diffusion equations.

PubMed

Cui, Shuqi; Hong, Ning; Shi, Baochang; Chai, Zhenhua

2016-04-01

In this paper, we will focus on the multiple-relaxation-time (MRT) lattice Boltzmann model for two-dimensional convection-diffusion equations (CDEs), and analyze the discrete effect on the halfway bounce-back (HBB) boundary condition (or sometimes called bounce-back boundary condition) of the MRT model where three different discrete velocity models are considered. We first present a theoretical analysis on the discrete effect of the HBB boundary condition for the simple problems with a parabolic distribution in the x or y direction, and a numerical slip proportional to the second-order of lattice spacing is observed at the boundary, which means that the MRT model has a second-order convergence rate in space. The theoretical analysis also shows that the numerical slip can be eliminated in the MRT model through tuning the free relaxation parameter corresponding to the second-order moment, while it cannot be removed in the single-relaxation-time model or the Bhatnagar-Gross-Krook model unless the relaxation parameter related to the diffusion coefficient is set to be a special value. We then perform some simulations to confirm our theoretical results, and find that the numerical results are consistent with our theoretical analysis. Finally, we would also like to point out the present analysis can be extended to other boundary conditions of lattice Boltzmann models for CDEs.

Isolated Minkowski vacua, and stability analysis for an extended brane in the rugby ball

NASA Astrophysics Data System (ADS)

Himmetoǧlu, Burak; Peloso, Marco

2007-06-01

We study a recently proposed model, where a codimension one brane is wrapped around the axis of symmetry of an internal two-dimensional space compactified by a flux. This construction is free from the problems which plague delta-like, codimension two branes, where only tension can be present. In contrast, arbitrary fields can be localized on this extended brane, and their gravitational interaction is standard 4d gravity at large distances. In the first part of this work, we study the de Sitter (dS) vacua of the model. The landscape of these vacua is characterized by discrete points labeled by two integer numbers, related to the flux responsible for the compactification and to the current of a brane field. A Minkowski external space emerges only for a special ratio between these two integers, and it is therefore (topologically) isolated from the nearby dS solutions. In the second part, we show that the Minkowski vacua are stable under the most generic axially-symmetric perturbations, and we argue that this is sufficient to ensure the overall stability.

An extended CFD model to predict the pumping curve in low pressure plasma etch chamber

NASA Astrophysics Data System (ADS)

Zhou, Ning; Wu, Yuanhao; Han, Wenbin; Pan, Shaowu

2014-12-01

Continuum based CFD model is extended with slip wall approximation and rarefaction effect on viscosity, in an attempt to predict the pumping flow characteristics in low pressure plasma etch chambers. The flow regime inside the chamber ranges from slip wall (Kn ˜ 0.01), and up to free molecular (Kn = 10). Momentum accommodation coefficient and parameters for Kn-modified viscosity are first calibrated against one set of measured pumping curve. Then the validity of this calibrated CFD models are demonstrated in comparison with additional pumping curves measured in chambers of different geometry configurations. More detailed comparison against DSMC model for flow conductance over slits with contraction and expansion sections is also discussed.

Statistical mechanics of light elements at high pressure. IV - A model free energy for the metallic phase. [for Jovian type planet interiors

NASA Technical Reports Server (NTRS)

Dewitt, H. E.; Hubbard, W. B.

1976-01-01

A large quantity of data on the thermodynamic properties of hydrogen-helium metallic liquids have been obtained in extended computer calculations in which a Monte Carlo code essentially identical to that described by Hubbard (1972) was used. A model free energy for metallic hydrogen with a relatively small mass fraction of helium is discussed, taking into account the definition of variables, a procedure for choosing the free energy, values for the fitting parameters, and the evaluation of the entropy constants. Possibilities concerning a use of the obtained data in studies of the interiors of the outer planets are briefly considered.

OpenMx: An Open Source Extended Structural Equation Modeling Framework

ERIC Educational Resources Information Center

Boker, Steven; Neale, Michael; Maes, Hermine; Wilde, Michael; Spiegel, Michael; Brick, Timothy; Spies, Jeffrey; Estabrook, Ryne; Kenny, Sarah; Bates, Timothy; Mehta, Paras; Fox, John

2011-01-01

OpenMx is free, full-featured, open source, structural equation modeling (SEM) software. OpenMx runs within the "R" statistical programming environment on Windows, Mac OS-X, and Linux computers. The rationale for developing OpenMx is discussed along with the philosophy behind the user interface. The OpenMx data structures are…

Direct folding simulation of a long helix in explicit water

NASA Astrophysics Data System (ADS)

Gao, Ya; Lu, Xiaoliang; Duan, Lili; Zhang, Dawei; Mei, Ye; Zhang, John Z. H.

2013-05-01

A recently proposed Polarizable Hydrogen Bond (PHB) method has been employed to simulate the folding of a 53 amino acid helix (PDB ID 2KHK) in explicit water. Under PHB simulation, starting from a fully extended structure, the peptide folds into the native state as confirmed by measured time evolutions of radius of gyration, root mean square deviation (RMSD), and native hydrogen bond. Free energy and cluster analysis show that the folded helix is thermally stable under the PHB model. Comparison of simulation results under, respectively, PHB and standard nonpolarizable force field demonstrates that polarization is critical for stable folding of this long α-helix.

Infragravity waves on fringing reefs in the tropical Pacific: Dynamic setup

NASA Astrophysics Data System (ADS)

Becker, J. M.; Merrifield, M. A.; Yoon, H.

2016-05-01

Cross-shore pressure and current observations from four fringing reefs of lengths ranging from 135 to 420 m reveal energetic low-frequency (˜0.001-0.05 Hz) motions. The spatial structure and temporal amplitudes of an empirical orthogonal function analysis of the pressure measurements suggest the dominant low-frequency variability is modal. Incoming and outgoing linear flux estimates also support partially standing modes on the reef flat during energetic events. A cross-covariance analysis suggests that breakpoint forcing excites these partially standing modes, similar to previous findings at other steep reefs. The dynamics of Symonds et al. (1982) with damping are applied to a step reef, with forcing obtained by extending a point break model of Vetter et al. (2010) for breaking wave setup to the low-frequency band using the shoaled envelope of the incident free surface elevation. A one parameter, linear analytical model for the reef flat free surface elevation is presented, which describes between 75% and 97% of the variance of the observed low-frequency shoreline significant wave height for all reefs considered over a range of conditions. The linear model contains a single dimensionless parameter that is the ratio of the inertial to dissipative time scales, and the observations from this study exhibit more low-frequency variability when the dissipative time scale is greater than the inertial time scale for the steep reefs considered.

A novel free floating accelerometer force balance system for shock tunnel applications

NASA Astrophysics Data System (ADS)

Joarder, R.; Mahaptra, D. R.; Jagadeesh, G.

In order to overcome the interference of the model mounting system with the external aerodynamics of the body during shock tunnel testing, a new free floating internally mountable balance system that ensures unrestrained model motion during testing has been designed, fabricated and tested. Minimal friction ball bearings are used for ensuring the free floating condition of the model during tunnel testing. The drag force acting on a blunt leading edge flat plate at hypersonic Mach number has been measured using the new balance system. Finite element model (FEM) and CFD are exhaustively used in the design as well as for calibrating the new balance system. The experimentally measured drag force on the blunt leading edge flat plate at stagnation enthalpy of 0.7 and 1.2 MJ/kg and nominal Mach number of 5.75 matches well with FEM results. The concept can also be extended for measuring all the three fundamental aerodynamic forces in short duration test facilities like free piston driven shock tunnels.

Optimized decoy state QKD for underwater free space communication

NASA Astrophysics Data System (ADS)

Lopes, Minal; Sarwade, Nisha

Quantum cryptography (QC) is envisioned as a solution for global key distribution through fiber optic, free space and underwater optical communication due to its unconditional security. In view of this, this paper investigates underwater free space quantum key distribution (QKD) model for enhanced transmission distance, secret key rates and security. It is reported that secure underwater free space QKD is feasible in the clearest ocean water with the sifted key rates up to 207kbps. This paper extends this work by testing performance of optimized decoy state QKD protocol with underwater free space communication model. The attenuation of photons, quantum bit error rate and the sifted key generation rate of underwater quantum communication is obtained with vector radiative transfer theory and Monte Carlo method. It is observed from the simulations that optimized decoy state QKD evidently enhances the underwater secret key transmission distance as well as secret key rates.

Retrieval of total water vapour in the Arctic using microwave humidity sounders

NASA Astrophysics Data System (ADS)

Cristian Scarlat, Raul; Melsheimer, Christian; Heygster, Georg

2018-04-01

Quantitative retrievals of atmospheric water vapour in the Arctic present numerous challenges because of the particular climate characteristics of this area. Here, we attempt to build upon the work of Melsheimer and Heygster (2008) to retrieve total atmospheric water vapour (TWV) in the Arctic from satellite microwave radiometers. While the above-mentioned algorithm deals primarily with the ice-covered central Arctic, with this work we aim to extend the coverage to partially ice-covered and ice-free areas. By using modelled values for the microwave emissivity of the ice-free sea surface, we develop two sub-algorithms using different sets of channels that deal solely with open-ocean areas. The new algorithm extends the spatial coverage of the retrieval throughout the year but especially in the warmer months when higher TWV values are frequent. The high TWV measurements over both sea-ice and open-water surfaces are, however, connected to larger uncertainties as the retrieval values are close to the instrument saturation limits.This approach allows us to apply the algorithm to regions where previously no data were available and ensures a more consistent physical analysis of the satellite measurements by taking into account the contribution of the surface emissivity to the measured signal.

Linear free energy relationships of the 1H and 13C NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes

NASA Astrophysics Data System (ADS)

Valentić, Nataša V.; Vitnik, Željko; Kozhushkov, Sergei I.; de Meijere, Armin; Ušćumlić, Gordana S.; Juranić, Ivan O.

2005-06-01

Linear free energy relationships (LFER) were applied to the 1H and 13C NMR chemical shifts ( δN, N= 1H and 13C, respectively) in the unsaturated backbone of cross-conjugated trienes 3-methylene-2-substituted-1,4-pentadienes. The NMR data were correlated using five different LFER models, based on the mono, the dual and the triple substituent parameter (MSP, DSP and TSP, respectively) treatment. The simple and extended Hammett equations, and the three postulated unconventional LFER models obtained by adaptation of the later, were used. The geometry data, which are needed in Karplus-type and McConnell-type analysis, were obtained using semi-empirical MNDO-PM3 calculations. In correlating the data the TSP approach was more successful than the MSP and DSP approaches. The fact that the calculated molecular geometries allow accurate prediction of the NMR data confirms the validity of unconventional LFER models used. These results suggest the s- cis conformation of the cross-conjugated triene as the preferred one. Postulated unconventional DSP and TSP equations enable the assessment of electronic substituent effects in the presence of other interfering influences.

Consistency of the free-volume approach to the homogeneous deformation of metallic glasses

NASA Astrophysics Data System (ADS)

Blétry, Marc; Thai, Minh Thanh; Champion, Yannick; Perrière, Loïc; Ochin, Patrick

2014-05-01

One of the most widely used approaches to model metallic-glasses high-temperature homogeneous deformation is the free-volume theory, developed by Cohen and Turnbull and extended by Spaepen. A simple elastoviscoplastic formulation has been proposed that allows one to determine various parameters of such a model. This approach is applied here to the results obtained by de Hey et al. on a Pd-based metallic glass. In their study, de Hey et al. were able to determine some of the parameters used in the elastoviscoplastic formulation through DSC modeling coupled with mechanical tests, and the consistency of the two viewpoints was assessed.

CovalentDock Cloud: a web server for automated covalent docking.

PubMed

Ouyang, Xuchang; Zhou, Shuo; Ge, Zemei; Li, Runtao; Kwoh, Chee Keong

2013-07-01

Covalent binding is an important mechanism for many drugs to gain its function. We developed a computational algorithm to model this chemical event and extended it to a web server, the CovalentDock Cloud, to make it accessible directly online without any local installation and configuration. It provides a simple yet user-friendly web interface to perform covalent docking experiments and analysis online. The web server accepts the structures of both the ligand and the receptor uploaded by the user or retrieved from online databases with valid access id. It identifies the potential covalent binding patterns, carries out the covalent docking experiments and provides visualization of the result for user analysis. This web server is free and open to all users at http://docking.sce.ntu.edu.sg/.

CovalentDock Cloud: a web server for automated covalent docking

PubMed Central

Ouyang, Xuchang; Zhou, Shuo; Ge, Zemei; Li, Runtao; Kwoh, Chee Keong

2013-01-01

Covalent binding is an important mechanism for many drugs to gain its function. We developed a computational algorithm to model this chemical event and extended it to a web server, the CovalentDock Cloud, to make it accessible directly online without any local installation and configuration. It provides a simple yet user-friendly web interface to perform covalent docking experiments and analysis online. The web server accepts the structures of both the ligand and the receptor uploaded by the user or retrieved from online databases with valid access id. It identifies the potential covalent binding patterns, carries out the covalent docking experiments and provides visualization of the result for user analysis. This web server is free and open to all users at http://docking.sce.ntu.edu.sg/. PMID:23677616

Stirling Convertor Extended Operation Testing and Data Analysis at GRC

NASA Technical Reports Server (NTRS)

Cornell, Peggy A.; Lewandowski, Edward J.; Oriti, Salvatore M.; Wilson, Scott D.

2009-01-01

This paper focuses on extended operation testing and data analysis of free-piston Stirling convertors at the NASA Glenn Research Center (GRC). Extended operation testing is essential to the development of radioisotope power systems and their potential use for long duration missions. To document the reliability of the convertors, regular monitoring and analysis of the extended operation data is particularly valuable; allowing us to better understand and quantity the long life characteristics of the convertors. Further, investigation and comparison of the extended operation data to baseline performance data provides us an opportunity for understanding system behavior should any off-nominal performance occur. GRC currently has 14 Stirling convertors under 24-hour unattended extended operation testing, including two operating the Advanced Stirling Radioisotope Generator Engineering Unit (ASRG-EU). 10 of the 14 Stirling convertors at GRC are the Advanced Stirling Convertors (ASC) developed by Sunpower, Incorporated. These are highly efficient (up to > 33.5% conversion efficiency), low mass convertors that have evolved through technologically progressive convertor builds. The remaining four convertors at GRC are Technology Demonstration Convertors (TDC) from Infinia Corporation. They have achieved> 27% conversion efficiency and have accumulated over 178,000 of the total 250,622 hours of extended operation currently at GRC. A synopsis of the Stirling convertor extended operation testing and data analysis at NASA GRC is presented in this paper, as well as how this testing has contributed to the Stirling convertor's progression toward flight.

Long-term tolerability of ethinylestradiol 20 μg/drospirenone 3 mg in a flexible extended regimen: results from a randomised, controlled, multicentre study.

PubMed

Klipping, Christine; Duijkers, Ingrid; Fortier, Michel P; Marr, Joachim; Trummer, Dietmar; Elliesen, Jörg

2012-04-01

This study was designed to assess the long-term safety and tolerability of a new flexible extended regimen of ethinylestradiol (EE) 20 μg/drospirenone (DRSP) 3 mg, which allows management of intracyclic (breakthrough) bleeding [flexible management of intracyclic (breakthrough) bleeding (MIB)], in comparison to conventional 28-day and fixed extended regimens. In this Phase III, multicentre, open-label study, women (aged 18-35 years) were randomised to EE/DRSP in the following regimens: flexible(MIB) (24-120 days' active hormonal intake followed by a 4-day tablet-free interval), conventional 28-day (24 days' active hormonal intake followed by a 4-day hormone-free interval) or fixed extended (120 days' uninterrupted active hormonal intake followed by a 4-day tablet-free interval) during a 1-year comparative phase. Thereafter, women entered a 1-year safety extension phase in which the majority received the flexible(MIB) regimen. Safety/tolerability outcomes were measured over 2 years. A separate analysis of certain safety parameters (endometrial, hormonal, lipid, haemostatic and metabolic variables) was conducted at two of the study centres. Results were analysed in 1067 and 783 women in the comparative and safety extension phases. Overall, 56.3% of women experienced ≥1 adverse event (AE) in the safety extension phase. Serious AEs occurred in 3.0%, 1.4% and 3.3% of women receiving the flexible(MIB), conventional and fixed extended regimens, respectively. No unexpected endometrial, hormonal, lipid, haemostatic or metabolic findings occurred with any of the three regimens. EE/DRSP in a flexible extended regimen with management of intracyclic (breakthrough) bleeding is well-tolerated and, when administered for up to 2 years, has a good safety profile comparable to other estrogen/progestogen oral contraceptives.

Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G

2014-10-07

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley "bracelet" and "rod" test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, "Charge asymmetries in hydration of polar solutes," J. Phys. Chem. B 112, 2405-2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

PubMed Central

Bardhan, Jaydeep P.; Knepley, Matthew G.

2014-01-01

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys. Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry. PMID:25296776

Breaking the polar-nonpolar division in solvation free energy prediction.

PubMed

Wang, Bao; Wang, Chengzhang; Wu, Kedi; Wei, Guo-Wei

2018-02-05

Implicit solvent models divide solvation free energies into polar and nonpolar additive contributions, whereas polar and nonpolar interactions are inseparable and nonadditive. We present a feature functional theory (FFT) framework to break this ad hoc division. The essential ideas of FFT are as follows: (i) representability assumption: there exists a microscopic feature vector that can uniquely characterize and distinguish one molecule from another; (ii) feature-function relationship assumption: the macroscopic features, including solvation free energy, of a molecule is a functional of microscopic feature vectors; and (iii) similarity assumption: molecules with similar microscopic features have similar macroscopic properties, such as solvation free energies. Based on these assumptions, solvation free energy prediction is carried out in the following protocol. First, we construct a molecular microscopic feature vector that is efficient in characterizing the solvation process using quantum mechanics and Poisson-Boltzmann theory. Microscopic feature vectors are combined with macroscopic features, that is, physical observable, to form extended feature vectors. Additionally, we partition a solvation dataset into queries according to molecular compositions. Moreover, for each target molecule, we adopt a machine learning algorithm for its nearest neighbor search, based on the selected microscopic feature vectors. Finally, from the extended feature vectors of obtained nearest neighbors, we construct a functional of solvation free energy, which is employed to predict the solvation free energy of the target molecule. The proposed FFT model has been extensively validated via a large dataset of 668 molecules. The leave-one-out test gives an optimal root-mean-square error (RMSE) of 1.05 kcal/mol. FFT predictions of SAMPL0, SAMPL1, SAMPL2, SAMPL3, and SAMPL4 challenge sets deliver the RMSEs of 0.61, 1.86, 1.64, 0.86, and 1.14 kcal/mol, respectively. Using a test set of 94 molecules and its associated training set, the present approach was carefully compared with a classic solvation model based on weighted solvent accessible surface area. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Statics and dynamics of free and hydrogen-bonded OH groups at the air/water interface.

PubMed

Vila Verde, Ana; Bolhuis, Peter G; Campen, R Kramer

2012-08-09

We use classical atomistic molecular dynamics simulations of two water models (SPC/E and TIP4P/2005) to investigate the orientation and reorientation dynamics of two subpopulations of OH groups belonging to water molecules at the air/water interface at 300 K: those OH groups that donate a hydrogen bond (called "bonded") and those that do not (called "free"). Free interfacial OH groups reorient in two distinct regimes: a fast regime from 0 to 1 ps and a slow regime thereafter. Qualitatively similar behavior was reported by others for free OH groups near extended hydrophobic surfaces. In contrast, the net reorientation of bonded OH groups occurs at a rate similar to that of bulk water. This similarity in reorientation rate results from compensation of two effects: decreasing frequency of hydrogen-bond breaking/formation (i.e., hydrogen-bond exchange) and faster rotation of intact hydrogen bonds. Both changes result from the decrease in density at the air/water interface relative to the bulk. Interestingly, because of the presence of capillary waves, the slowdown of hydrogen-bond exchange is significantly smaller than that reported for water near extended hydrophobic surfaces, but it is almost identical to that reported for water near small hydrophobic solutes. In this sense water at the air/water interface has characteristics of water of hydration of both small and extended hydrophobic solutes.

Cognitive Factors Affecting Free Recall, Cued Recall, and Recognition Tasks in Alzheimer's Disease

PubMed Central

Yamagishi, Takashi; Sato, Takuya; Sato, Atsushi; Imamura, Toru

2012-01-01

Background/Aims Our aim was to identify cognitive factors affecting free recall, cued recall, and recognition tasks in patients with Alzheimer's disease (AD). Subjects: We recruited 349 consecutive AD patients who attended a memory clinic. Methods Each patient was assessed using the Alzheimer's Disease Assessment Scale (ADAS) and the extended 3-word recall test. In this task, each patient was asked to freely recall 3 previously presented words. If patients could not recall 1 or more of the target words, the examiner cued their recall by providing the category of the target word and then provided a forced-choice recognition of the target word with 2 distracters. The patients were divided into groups according to the results of the free recall, cued recall, and recognition tasks. Multivariate logistic regression analysis for repeated measures was carried out to evaluate the net effects of cognitive factors on the free recall, cued recall, and recognition tasks after controlling for the effects of age and recent memory deficit. Results Performance on the ADAS Orientation task was found to be related to performance on the free and cued recall tasks, performance on the ADAS Following Commands task was found to be related to performance on the cued recall task, and performance on the ADAS Ideational Praxis task was found to be related to performance on the free recall, cued recall, and recognition tasks. Conclusion The extended 3-word recall test reflects deficits in a wider range of memory and other cognitive processes, including memory retention after interference, divided attention, and executive functions, compared with word-list recall tasks. The characteristics of the extended 3-word recall test may be advantageous for evaluating patients’ memory impairments in daily living. PMID:22962551

Cognitive factors affecting free recall, cued recall, and recognition tasks in Alzheimer's disease.

PubMed

Yamagishi, Takashi; Sato, Takuya; Sato, Atsushi; Imamura, Toru

2012-01-01

Our aim was to identify cognitive factors affecting free recall, cued recall, and recognition tasks in patients with Alzheimer's disease (AD). We recruited 349 consecutive AD patients who attended a memory clinic. Each patient was assessed using the Alzheimer's Disease Assessment Scale (ADAS) and the extended 3-word recall test. In this task, each patient was asked to freely recall 3 previously presented words. If patients could not recall 1 or more of the target words, the examiner cued their recall by providing the category of the target word and then provided a forced-choice recognition of the target word with 2 distracters. The patients were divided into groups according to the results of the free recall, cued recall, and recognition tasks. Multivariate logistic regression analysis for repeated measures was carried out to evaluate the net effects of cognitive factors on the free recall, cued recall, and recognition tasks after controlling for the effects of age and recent memory deficit. Performance on the ADAS Orientation task was found to be related to performance on the free and cued recall tasks, performance on the ADAS Following Commands task was found to be related to performance on the cued recall task, and performance on the ADAS Ideational Praxis task was found to be related to performance on the free recall, cued recall, and recognition tasks. The extended 3-word recall test reflects deficits in a wider range of memory and other cognitive processes, including memory retention after interference, divided attention, and executive functions, compared with word-list recall tasks. The characteristics of the extended 3-word recall test may be advantageous for evaluating patients' memory impairments in daily living.

The results of a wind tunnel investigation of a model rotor with a free tip

NASA Technical Reports Server (NTRS)

Stroub, Robert H.; Young, Larry A.

1985-01-01

The results of a wind-tunnel test of the free tip rotor are presented. The free tip extended over the outer 10% of the rotor blade and included a simple, passive controller mechanism. Wind-tunnel test hardware is described. The free-tip assembly, which includes the controller, functioned flawlessly throughout the test. The tip pitched freely and responded to airflow perturbation in a sharp, quick, and stable manner. Tip pitch-angle responses are presented for an advance ratio range of 0.1 to 0.397 and for a thrust coefficient range of 0.038 to 0.092. The free tip reduced power requirements, loads going into the control system, and some flatwise blade-bending moments. Chordwise loads were not reduced by the free tip.

Probabilistic image modeling with an extended chain graph for human activity recognition and image segmentation.

PubMed

Zhang, Lei; Zeng, Zhi; Ji, Qiang

2011-09-01

Chain graph (CG) is a hybrid probabilistic graphical model (PGM) capable of modeling heterogeneous relationships among random variables. So far, however, its application in image and video analysis is very limited due to lack of principled learning and inference methods for a CG of general topology. To overcome this limitation, we introduce methods to extend the conventional chain-like CG model to CG model with more general topology and the associated methods for learning and inference in such a general CG model. Specifically, we propose techniques to systematically construct a generally structured CG, to parameterize this model, to derive its joint probability distribution, to perform joint parameter learning, and to perform probabilistic inference in this model. To demonstrate the utility of such an extended CG, we apply it to two challenging image and video analysis problems: human activity recognition and image segmentation. The experimental results show improved performance of the extended CG model over the conventional directed or undirected PGMs. This study demonstrates the promise of the extended CG for effective modeling and inference of complex real-world problems.

Feasibility and safety of extended adjuvant temozolomide beyond six cycles for patients with glioblastoma.

PubMed

Hsieh, S Yp; Chan, D Tm; Kam, M Km; Loong, H Hf; Tsang, W K; Poon, D Mc; Ng, S Cp; Poon, W S

2017-12-01

Temozolomide is the first chemotherapeutic agent proven effective for patients with newly diagnosed glioblastoma. The drug is well tolerated for its low toxicity. The current standard practice is concomitant chemoradiotherapy for 6 weeks followed by 6 cycles of adjuvant temozolomide. Some Caucasian studies have suggested that patients might benefit from extended adjuvant cycles of temozolomide (>6 cycles) to lengthen both progression-free survival and overall survival. In the present study, we compared differences in survival and toxicity profile between patients who received conventional 6-cycle temozolomide and those who received more than 6 cycles of temozolomide. Patients with newly diagnosed glioblastoma without progressive disease and completed concomitant chemoradiotherapy during a 4-year period were studied. Progression-free survival was compared using Kaplan-Meier survival curves. t Test, U test, and correlation were chosen accordingly to examine the impact of age, extent of resection, MGMT promoter methylation status and adjuvant cycles on progression-free survival. For factors with a P value of <0.05 in univariate analyses, Cox regression hazard model was adopted to determine the strongest factors related to progression-free survival. The median progression-free survival was 17.0 months for patients who received 6 cycles of temozolomide (n=7) and 43.4 months for those who received more than 6 cycles (n=7) [P=0.007, log-rank test]. Two patients in the former group and one in the latter group encountered grade 1 toxicity and recovered following dose adjustment. Cycles of adjuvant temozolomide were correlated with progression-free survival (P=0.016, hazard ratio=0.68). Extended cycles of temozolomide are safe and feasible for Chinese patients with disease responsive to temozolomide.

Comparison of extended colectomy and limited resection in patients with Lynch syndrome.

PubMed

Natarajan, Nagendra; Watson, Patrice; Silva-Lopez, Edibaldo; Lynch, Henry T

2010-01-01

The purpose of the study was to determine the advantages and disadvantages of prophylactic/extended colectomy (subtotal colectomy) in patients with Lynch syndrome who manifest colorectal cancer. A retrospective cohort using Creighton University's hereditary cancer database was used to identify cases and controls. Cases are patients who underwent subtotal colectomy, either with no colorectal cancer diagnosis (prophylactic) or at diagnosis of first colorectal cancer; controls for these 2 types of cases were, respectively, patients who underwent no colon surgery or those having limited resection at time of diagnosis of first colorectal cancer. The Kaplan-Meier and proportional hazard regression models from the Statistical Analysis Software program was used to calculate the difference in survival, time to subsequent colorectal cancer, and subsequent abdominal surgery between cases and controls. The event-free survival of our study did not reach 50%, so we used the event-free survival at 5 years as our parameter to compare the 2 groups. The event-free survival for subsequent colorectal cancer, subsequent abdominal surgery, and death was 94%, 84%, and 93%, respectively, for cases and 74%, 63%, and 88%, respectively, for controls. Times to subsequent colorectal cancer and subsequent abdominal surgery were significantly shorter in the control group (P < .006 and P < .04, respectively). No significant difference was identified with respect to survival time between the cases and controls. Even though no survival benefit was identified between the cases and controls the increased incidence of metachronous colorectal cancer and increased abdominal surgeries among controls warrant the recommendation of subtotal colectomy in patients with Lynch syndrome.

Interactive 3D-PDF Presentations for the Simulation and Quantification of Extended Endoscopic Endonasal Surgical Approaches.

PubMed

Mavar-Haramija, Marija; Prats-Galino, Alberto; Méndez, Juan A Juanes; Puigdelívoll-Sánchez, Anna; de Notaris, Matteo

2015-10-01

A three-dimensional (3D) model of the skull base was reconstructed from the pre- and post-dissection head CT images and embedded in a Portable Document Format (PDF) file, which can be opened by freely available software and used offline. The CT images were segmented using a specific 3D software platform for biomedical data, and the resulting 3D geometrical models of anatomical structures were used for dual purpose: to simulate the extended endoscopic endonasal transsphenoidal approaches and to perform the quantitative analysis of the procedures. The analysis consisted of bone removal quantification and the calculation of quantitative parameters (surgical freedom and exposure area) of each procedure. The results are presented in three PDF documents containing JavaScript-based functions. The 3D-PDF files include reconstructions of the nasal structures (nasal septum, vomer, middle turbinates), the bony structures of the anterior skull base and maxillofacial region and partial reconstructions of the optic nerve, the hypoglossal and vidian canals and the internal carotid arteries. Alongside the anatomical model, axial, sagittal and coronal CT images are shown. Interactive 3D presentations were created to explain the surgery and the associated quantification methods step-by-step. The resulting 3D-PDF files allow the user to interact with the model through easily available software, free of charge and in an intuitive manner. The files are available for offline use on a personal computer and no previous specialized knowledge in informatics is required. The documents can be downloaded at http://hdl.handle.net/2445/55224 .

Extended recency effect extended: blocking, presentation mode, and retention interval.

PubMed

Glidden, L M; Pawelski, C; Mar, H; Zigman, W

1979-07-01

The effect of blocking of stimulus items on the free recall of EMR adolescents was examined. In Experiment 1 a multitrial free-recall list of 15 pictures was presented either simultaneously in groups of 3, or sequentially, one at a time. Consistent ordering was used in both conditions, so that on each trial, each item in each set of 3 pictures was presented contiguously with the other 2 items from that set. In addition, recall came immediately or after a filled or unfilled delay of 24.5 seconds. Results showed that simultaneous presentation led to higher recall, subjective organization, and clustering than did sequential presentation, but analysis of serial-position curves showed a much reduced extended recency effect in comparison with previous studies. Experiment 2 was designed to determine whether the cause of the reduced extended recency was the use of pictures rather than words as stimuli. Stimuli were presented either as pictures, as pictures with auditory labels, or as words with auditory labels, with both simultaneous and consistent ordering for all conditions. Results indicated a strong extended recency effect for all groups, eliminating presentation mode as a causal factor in the data of Experiment 1. We concluded that blocking leads to increased organization and recall over a variety of presentation modes, rates, and block sizes.

Extended gauge theory and gauged free differential algebras

NASA Astrophysics Data System (ADS)

Salgado, P.; Salgado, S.

2018-01-01

Recently, Antoniadis, Konitopoulos and Savvidy introduced, in the context of the so-called extended gauge theory, a procedure to construct background-free gauge invariants, using non-abelian gauge potentials described by higher degree forms. In this article it is shown that the extended invariants found by Antoniadis, Konitopoulos and Savvidy can be constructed from an algebraic structure known as free differential algebra. In other words, we show that the above mentioned non-abelian gauge theory, where the gauge fields are described by p-forms with p ≥ 2, can be obtained by gauging free differential algebras.

Equation-free analysis of agent-based models and systematic parameter determination

NASA Astrophysics Data System (ADS)

Thomas, Spencer A.; Lloyd, David J. B.; Skeldon, Anne C.

2016-12-01

Agent based models (ABM)s are increasingly used in social science, economics, mathematics, biology and computer science to describe time dependent systems in circumstances where a description in terms of equations is difficult. Yet few tools are currently available for the systematic analysis of ABM behaviour. Numerical continuation and bifurcation analysis is a well-established tool for the study of deterministic systems. Recently, equation-free (EF) methods have been developed to extend numerical continuation techniques to systems where the dynamics are described at a microscopic scale and continuation of a macroscopic property of the system is considered. To date, the practical use of EF methods has been limited by; (1) the over-head of application-specific implementation; (2) the laborious configuration of problem-specific parameters; and (3) large ensemble sizes (potentially) leading to computationally restrictive run-times. In this paper we address these issues with our tool for the EF continuation of stochastic systems, which includes algorithms to systematically configuration problem specific parameters and enhance robustness to noise. Our tool is generic and can be applied to any 'black-box' simulator and determines the essential EF parameters prior to EF analysis. Robustness is significantly improved using our convergence-constraint with a corrector-repeat (C3R) method. This algorithm automatically detects outliers based on the dynamics of the underlying system enabling both an order of magnitude reduction in ensemble size and continuation of systems at much higher levels of noise than classical approaches. We demonstrate our method with application to several ABM models, revealing parameter dependence, bifurcation and stability analysis of these complex systems giving a deep understanding of the dynamical behaviour of the models in a way that is not otherwise easily obtainable. In each case we demonstrate our systematic parameter determination stage for configuring the system specific EF parameters.

Stirling Convertor Extended Operation Testing and Data Analysis at Glenn Research Center

NASA Technical Reports Server (NTRS)

Cornell, Peggy A.; Lewandowski, Edward J.; Oriti, Salvatore M.; Wilson, Scott D.

2010-01-01

Extended operation of Stirling convertors is essential to the development of radioisotope power systems and their potential use for longduration missions. To document the reliability of the convertors, regular monitoring and analysis of the extended operation data is particularly valuable, allowing us to better understand and quantify long-life characteristics of the convertors. Furthermore, investigation and comparison of the extended operation data to baseline performance data provides an opportunity to understand system behavior should any off-nominal performance occur. Glenn Research Center (GRC) has tested 16 Stirling convertors under 24-hr unattended extended operation, including four that have operated in a thermal vacuum environment and two that are operating in the Advanced Stirling Radioisotope Generator Engineering Unit. Ten of the sixteen convertors are the Advanced Stirling Convertors (ASC) developed by Sunpower, Inc. with GRC. These are highly efficient (conversion efficiency of up to 38 percent for the ASC-1), low-mass convertors that have evolved through technologically progressive convertor builds. Six convertors at GRC are Technology Demonstration Convertors from Infinia Corporation. They have achieved greater than 27 percent conversion efficiency and have accumulated over 185,000 of the total 265,000 hr of extended operation at GRC. This paper presents the extended operation testing and data analysis of free-piston Stirling convertors at NASA GRC as well as how these tests have contributed to the Stirling convertor s progression toward flight.

Hairy black holes in scalar extended massive gravity

NASA Astrophysics Data System (ADS)

Tolley, Andrew J.; Wu, De-Jun; Zhou, Shuang-Yong

2015-12-01

We construct static, spherically symmetric black hole solutions in scalar extended ghost-free massive gravity and show the existence of hairy black holes in this class of extension. While the existence seems to be a generic feature, we focus on the simplest models of this extension and find that asymptotically flat hairy black holes can exist without fine-tuning the theory parameters, unlike the bi-gravity extension, where asymptotical flatness requires fine-tuning in the parameter space. Like the bi-gravity extension, we are unable to obtain asymptotically dS regular black holes in the simplest models considered, but it is possible to obtain asymptotically AdS black holes.

Structural Analysis of the Mn(IV)/Fe(III) Cofactor of Chlamydia Trachomatis Ribonucleotide Reductase By Extended X-Ray Absorption Fine Structure Spectroscopy And Density Functional Theory Calculations

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

Younker, J.M.; Krest, C.M.; Jiang, W.

2009-05-28

The class Ic ribonucleotide reductase from Chlamydia trachomatis (C{bar A}) uses a stable Mn(lV)/ Fe(lll) cofactor to initiate nucleotide reduction by a free-radical mechanism. Extended X-ray absorption fine structure (EXAFS) spectroscopy and density functional theory (DFT) calculations are used to postulate a structure for this cofactor. Fe and Mn K-edge EXAFS data yield an intermetallic distance of -2.92 {angstrom}. The Mn data also suggest the presence of a short 1.74 {angstrom} Mn-O bond. These metrics are compared to the results of DFT calculations on 12 cofactor models derived from the crystal structure of the inactive Fe2(lll/ III) form of themore » protein. Models are differentiated by the protonation states of their bridging and terminal OH{sub x} ligands as well as the location of the Mn(lV) ion (site 1 or 2). The models that agree best with experimental observation feature a{mu}-1, 3-carboxylate bridge (E120), terminal solvent (H{sub 2}O/OH) to site 1, one {mu}-O bridge, and one {mu}-OH bridge. The site-placement of the metal ions cannot be discerned from the available data.« less

Contraceptive efficacy and tolerability of ethinylestradiol 20 μg/drospirenone 3 mg in a flexible extended regimen: an open-label, multicentre, randomised, controlled study.

PubMed

Klipping, Christine; Duijkers, Ingrid; Fortier, Michel P; Marr, Joachim; Trummer, Dietmar; Elliesen, Jörg

2012-04-01

The contraceptive efficacy and tolerability of a new flexible extended regimen of ethinylestradiol (EE) 20 μg/drospirenone (DRSP) 3 mg to extend the menstrual cycle and enable management of intracyclic (breakthrough) bleeding (flexible(MIB)) was investigated and the bleeding pattern compared with a conventional 28-day regimen and a fixed extended 124-day regimen. This Phase III, 2-year, multicentre, open-label study randomly (4:1:1) allocated women (aged 18-35 years) to the following regimens: flexible(MIB) (24-120 days' active hormonal intake with 4-day tablet-free intervals); conventional (24 days' active hormonal intake followed by a 4-day hormone-free interval); or fixed extended (120 days' uninterrupted active hormonal intake followed by a 4-day tablet-free interval). Primary outcomes included the number of bleeding/spotting days during Year 1 (all regimens) and the number of observed unintended pregnancies over 2 years (flexible(MIB) only). Results were analysed in 1067 women (full analysis set). The mean number of bleeding/spotting days was lower with the flexible(MIB) vs the conventional regimen [41.0±29.1 (95% CI 38.8-43.3) vs 65.8±27.0 (95% CI 62.2-69.4) days, p<0.0001; treatment difference -24.8 (95% CI -29.2 to -20.3) days]. The corresponding value for the fixed extended regimen was 60.9±51.1 (95% CI 53.9-67.9) days. The Pearl Index for the flexible(MIB) regimen was 0.64 (95% CI 0.28-1.26). All regimens had comparable tolerability profiles. EE 20 μg/DRSP 3 mg administered as a flexible extended regimen with MIB is effective, well tolerated and is associated with statistically significantly fewer bleeding/spotting days and fewer withdrawal bleeding episodes vs EE/DRSP in a conventional 28-day regimen. The flexible(MIB) also provided statistically significantly fewer spotting days vs EE/DRSP in a fixed extended 124-day regimen (post hoc evaluation). The flexible(MIB) regimen allows women to extend their menstrual cycle and manage their intracyclic (breakthrough) bleeding.

Nonlinear model for thermal effects in free-electron lasers

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

Peter, E., E-mail: peterpeter@uol.com.br; Endler, A., E-mail: aendler@if.ufrgs.br; Rizzato, F. B., E-mail: rizzato@if.ufrgs.br

2014-11-15

In the present work, we extend results of a previous paper [Peter et al., Phys. Plasmas 20, 12 3104 (2013)] and develop a semi-analytical model to account for thermal effects on the nonlinear dynamics of the electron beam in free-electron lasers. We relax the condition of a cold electron beam but still use the concept of compressibility, now associated with a warm beam model, to evaluate the time scale for saturation and the peak laser intensity in high-gain regimes. Although vanishing compressibilites and the associated divergent densities are absent in warm models, a series of discontinuities in the electron density precedemore » the saturation process. We show that full wave-particle simulations agree well with the predictions of the model.« less

Static Structural Analysis of a Variable Span Morphing Wing for Unmanned Aerial Vehicle

NASA Astrophysics Data System (ADS)

Bashir, M.; Rajendran, P.

2018-05-01

While the primary reason to develop an adaptive wing is the aerodynamic benefits, the primary hindrance is the structural and vibrational considerations due to the unsteady nature of the airflow during the flight. Hence this study forms an important part of the morphable wing technology. In this paper, the design of a moderate aspect ratio variable span wing will be performed. The morphing wing is modeled structurally to observe the effect of spanwise load distribution on the wing structure. For the structural design and analysis of the unmanned aerial vehicle (UAV) under this study, commercial software Solidworks and Ansys/Static Structural/Modal are used. The static structural analyses of the wing are performed under different load conditions. The results of these analyses show that the designed structure is safe within the flight envelope. It is observed that the wing-root bending moment increases drastically due to an increase in the wingspan. Thus, the bending moment along the wingspan of the morphing wing is much larger than that of the conventional wing which results in an increase in the deflection of the free-end. The maximum stress for the un-extended wing configuration increases for the extended wing configuration.

New concepts for Reynolds stress transport equation modeling of inhomogeneous flows

NASA Technical Reports Server (NTRS)

Perot, J. Blair; Moin, Parviz

1993-01-01

The ability to model turbulence near solid walls and other types of boundaries is important in predicting complex engineering flows. Most turbulence modeling has concentrated either on flows which are nearly homogeneous or isotropic, or on turbulent boundary layers. Boundary layer models usually rely very heavily on the presence of mean shear and the production of turbulence due to that mean shear. Most other turbulence models are based on the assumption of quasi-homogeneity. However, there are many situations of engineering interest which do not involve large shear rates and which are not quasi-homogeneous or isotropic. Shear-free turbulent boundary layers are the prototypical example of such flows, with practical situations being separation and reattachment, bluff body flow, high free-stream turbulence, and free surface flows. Although these situations are not as common as the variants of the flat plate turbulent boundary layer, they tend to be critical factors in complex engineering situations. The models developed are intended to extend classical quasi-homogeneous models into regions of large inhomogeneity. These models do not rely on the presence of mean shear or production, but are still applicable when those additional effects are included. Although the focus is on shear-free boundary layers as tests for these models, results for standard shearing boundary layers are also shown.

Quantum Mechanical Calculations of Free Energy and Open-Circuit Voltage in Lattice Modeled Organic Photovoltaic Devices

NASA Astrophysics Data System (ADS)

Lankevich, Vladimir; Bittner, Eric

In organic photovoltaic devices (OPVs), initially bound electron and hole can take many different paths to dissociate and become free charge carriers. This leads to the increase in their density of states and therefore increase in the entropy of the system. Accurate description of the energy barriers that charges have to overcome, therefore requires calculation of the free energy. Free energy of an OPV is directly related to its open-circuit voltage and depends only on few important parameters such as average life-time of a charge-transfer state, average energy of the charge-transfer state and energetic disorder in the system. We extend these ideas to the quantum mechanical simulations of the dissociation in the lattice modeled bulk-heterojunction system. We observe average excitonic and free energies that agree with theoretical predictions and the number of experimental results from previous studies. We study effects of the energy disorder and importance of the dimensionality and morphology in materials such as polymer-fullerene blends.

PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils

NASA Technical Reports Server (NTRS)

Johnson, Scott; Walton, Otis; Settgast, Randolph

2013-01-01

PowderSim is a calculation tool that combines a discrete-element method (DEM) module, including calibrated interparticle-interaction relationships, with a mesh-free, continuum, SPH (smoothed-particle hydrodynamics) based module that utilizes enhanced, calibrated, constitutive models capable of mimicking both large deformations and the flow behavior of regolith simulants and lunar regolith under conditions anticipated during in situ resource utilization (ISRU) operations. The major innovation introduced in PowderSim is to use a mesh-free method (SPH-based) with a calibrated and slightly modified critical-state soil mechanics constitutive model to extend the ability of the simulation tool to also address full-scale engineering systems in the continuum sense. The PowderSim software maintains the ability to address particle-scale problems, like size segregation, in selected regions with a traditional DEM module, which has improved contact physics and electrostatic interaction models.

Bypass transition and spot nucleation in boundary layers

NASA Astrophysics Data System (ADS)

Kreilos, Tobias; Khapko, Taras; Schlatter, Philipp; Duguet, Yohann; Henningson, Dan S.; Eckhardt, Bruno

2016-08-01

The spatiotemporal aspects of the transition to turbulence are considered in the case of a boundary-layer flow developing above a flat plate exposed to free-stream turbulence. Combining results on the receptivity to free-stream turbulence with the nonlinear concept of a transition threshold, a physically motivated model suggests a spatial distribution of spot nucleation events. To describe the evolution of turbulent spots a probabilistic cellular automaton is introduced, with all parameters directly obtained from numerical simulations of the boundary layer. The nucleation rates are then combined with the cellular automaton model, yielding excellent quantitative agreement with the statistical characteristics for different free-stream turbulence levels. We thus show how the recent theoretical progress on transitional wall-bounded flows can be extended to the much wider class of spatially developing boundary-layer flows.

Energy dissipation in a rolling aircraft tire

NASA Technical Reports Server (NTRS)

Tielking, John T.

1988-01-01

The project is extending an existing finite element tire model to calculate the energy dissipation in a free-rolling aircraft tire and temperature buildup in the tire carcass. The model will provide a means of calculating the influence of tire design on the distribution of tire temperature. Current focus is on energy loss measurements of aircraft tire material. The feasibility of taking test specimens directly from the tire carcass for measurements of viscoelastic properties was demonstrated. The interaction of temperature and frequency effects on material loss properties was studied. The tire model was extended to calculate the cyclic energy change in a tire during rolling under load. Input data representing the 40 by 14 aircraft tire whose material loss properties were measured are being used.

Hot Strange Hadronic Matter in an Effective Model

NASA Astrophysics Data System (ADS)

Qian, Wei-Liang; Su, Ru-Keng; Song, Hong-Qiu

2003-10-01

An effective model used to describe the strange hadronic matter with nucleons, Λ-hyperons, and Ξ-hyperons is extended to finite temperature. The extended model is used to study the density, temperature, and strangeness fraction dependence of the effective masses of baryons in the matter. The thermodynamical quantities, such as free energy and pressure, as well as the equation of state of the matter, are given. The project supported in part by National Natural Science Foundation of China under Grant Nos. 10075071, 10047005, 19947001, 19975010, and 10235030, and the CAS Knowledge Innovation Project No. KJCX2-N11. Also supported by the State Key Basic Research Development Program under Grant No. G200077400 and the Exploration Project of Knowledge Innovation Program of the Chinese Academy of Sciences

Tensorial extensions of independent component analysis for multisubject FMRI analysis.

PubMed

Beckmann, C F; Smith, S M

2005-03-01

We discuss model-free analysis of multisubject or multisession FMRI data by extending the single-session probabilistic independent component analysis model (PICA; Beckmann and Smith, 2004. IEEE Trans. on Medical Imaging, 23 (2) 137-152) to higher dimensions. This results in a three-way decomposition that represents the different signals and artefacts present in the data in terms of their temporal, spatial, and subject-dependent variations. The technique is derived from and compared with parallel factor analysis (PARAFAC; Harshman and Lundy, 1984. In Research methods for multimode data analysis, chapter 5, pages 122-215. Praeger, New York). Using simulated data as well as data from multisession and multisubject FMRI studies we demonstrate that the tensor PICA approach is able to efficiently and accurately extract signals of interest in the spatial, temporal, and subject/session domain. The final decompositions improve upon PARAFAC results in terms of greater accuracy, reduced interference between the different estimated sources (reduced cross-talk), robustness (against deviations of the data from modeling assumptions and against overfitting), and computational speed. On real FMRI 'activation' data, the tensor PICA approach is able to extract plausible activation maps, time courses, and session/subject modes as well as provide a rich description of additional processes of interest such as image artefacts or secondary activation patterns. The resulting data decomposition gives simple and useful representations of multisubject/multisession FMRI data that can aid the interpretation and optimization of group FMRI studies beyond what can be achieved using model-based analysis techniques.

Impaired Lysosomal Trimming of N-Linked Oligosaccharides Leads to Hyperglycosylation of Native Lysosomal Proteins in Mice with α-Mannosidosis ▿

PubMed Central

Damme, Markus; Morelle, Willy; Schmidt, Bernhard; Andersson, Claes; Fogh, Jens; Michalski, Jean-Claude; Lübke, Torben

2010-01-01

α-Mannosidosis is caused by the genetic defect of the lysosomal α-d-mannosidase (LAMAN), which is involved in the breakdown of free α-linked mannose-containing oligosaccharides originating from glycoproteins with N-linked glycans, and thus manifests itself in an extensive storage of mannose-containing oligosaccharides. Here we demonstrate in a model of mice with α-mannosidosis that native lysosomal proteins exhibit elongated N-linked oligosaccharides as shown by two-dimensional difference gel electrophoresis, deglycosylation assays, and mass spectrometry. The analysis of cathepsin B-derived oligosaccharides revealed a hypermannosylation of glycoproteins in mice with α-mannosidosis as indicated by the predominance of extended Man3GlcNAc2 oligosaccharides. Treatment with recombinant human α-mannosidase partially corrected the hyperglycosylation of lysosomal proteins in vivo and in vitro. These data clearly demonstrate that LAMAN is involved not only in the lysosomal catabolism of free oligosaccharides but also in the trimming of asparagine-linked oligosaccharides on native lysosomal proteins. PMID:19884343

Atomistic simulation of solid-liquid coexistence for molecular systems: application to triazole and benzene.

PubMed

Eike, David M; Maginn, Edward J

2006-04-28

A method recently developed to rigorously determine solid-liquid equilibrium using a free-energy-based analysis has been extended to analyze multiatom molecular systems. This method is based on using a pseudosupercritical transformation path to reversibly transform between solid and liquid phases. Integration along this path yields the free energy difference at a single state point, which can then be used to determine the free energy difference as a function of temperature and therefore locate the coexistence temperature at a fixed pressure. The primary extension reported here is the introduction of an external potential field capable of inducing center of mass order along with secondary orientational order for molecules. The method is used to calculate the melting point of 1-H-1,2,4-triazole and benzene. Despite the fact that the triazole model gives accurate bulk densities for the liquid and crystal phases, it is found to do a poor job of reproducing the experimental crystal structure and heat of fusion. Consequently, it yields a melting point that is 100 K lower than the experimental value. On the other hand, the benzene model has been parametrized extensively to match a wide range of properties and yields a melting point that is only 20 K lower than the experimental value. Previous work in which a simple "direct heating" method was used actually found that the melting point of the benzene model was 50 K higher than the experimental value. This demonstrates the importance of using proper free energy methods to compute phase behavior. It also shows that the melting point is a very sensitive measure of force field quality that should be considered in parametrization efforts. The method described here provides a relatively simple approach for computing melting points of molecular systems.

Hidden role of Maxwell superalgebras in the free differential algebras of D = 4 and D = 11 supergravity

NASA Astrophysics Data System (ADS)

Ravera, Lucrezia

2018-03-01

The purpose of this paper is to show that the so-called Maxwell superalgebra in four dimensions, which naturally involves the presence of a nilpotent fermionic generator, can be interpreted as a hidden superalgebra underlying N=1, {D}=4 supergravity extended to include a 2-form gauge potential associated to a 2-index antisymmetric tensor. In this scenario, the theory is appropriately discussed in the context of Free Differential Algebras (an extension of the Maurer-Cartan equations to involve higher-degree differential forms). The study is then extended to the Free Differential Algebra describing D = 11 supergravity, showing that, also in this case, there exists a super-Maxwell algebra underlying the theory. The same extra spinors dual to the nilpotent fermionic generators whose presence is crucial for writing a supersymmetric extension of the Maxwell algebras, both in the D = 4 and in the D = 11 case, turn out to be fundamental ingredients also to reproduce the D = 4 and D = 11 Free Differential Algebras on ordinary superspace, whose basis is given by the supervielbein. The analysis of the gauge structure of the supersymmetric Free Differential Algebras is carried on taking into account the gauge transformations from the hidden supergroup-manifold associated with the Maxwell superalgebras.

Effect of Antioxidants Supplementation on Aging and Longevity

PubMed Central

Bartosz, Grzegorz

2014-01-01

If aging is due to or contributed by free radical reactions, as postulated by the free radical theory of aging, lifespan of organisms should be extended by administration of exogenous antioxidants. This paper reviews data on model organisms concerning the effects of exogenous antioxidants (antioxidant vitamins, lipoic acid, coenzyme Q, melatonin, resveratrol, curcumin, other polyphenols, and synthetic antioxidants including antioxidant nanoparticles) on the lifespan of model organisms. Mechanisms of effects of antioxidants, often due to indirect antioxidant action or to action not related to the antioxidant properties of the compounds administered, are discussed. The legitimacy of antioxidant supplementation in human is considered. PMID:24783202

Structural-change localization and monitoring through a perturbation-based inverse problem.

PubMed

Roux, Philippe; Guéguen, Philippe; Baillet, Laurent; Hamze, Alaa

2014-11-01

Structural-change detection and characterization, or structural-health monitoring, is generally based on modal analysis, for detection, localization, and quantification of changes in structure. Classical methods combine both variations in frequencies and mode shapes, which require accurate and spatially distributed measurements. In this study, the detection and localization of a local perturbation are assessed by analysis of frequency changes (in the fundamental mode and overtones) that are combined with a perturbation-based linear inverse method and a deconvolution process. This perturbation method is applied first to a bending beam with the change considered as a local perturbation of the Young's modulus, using a one-dimensional finite-element model for modal analysis. Localization is successful, even for extended and multiple changes. In a second step, the method is numerically tested under ambient-noise vibration from the beam support with local changes that are shifted step by step along the beam. The frequency values are revealed using the random decrement technique that is applied to the time-evolving vibrations recorded by one sensor at the free extremity of the beam. Finally, the inversion method is experimentally demonstrated at the laboratory scale with data recorded at the free end of a Plexiglas beam attached to a metallic support.

Comparison and extension of free dendritic growth models through application to silver-15 mass percent copper alloy

NASA Astrophysics Data System (ADS)

Onel, Selis

Modeling free dendritic growth in supercooled alloys is a critical requirement in controlling the microstructure of materials during rapid solidification processing of materials. Recent models developed to predict the growth of a dendrite in a highly supercooled melt adopt modifications that account for the interface kinetics and thermodynamics at high interface velocities, but the assumptions necessary to simplify the mathematical problem impose inherent restrictions. The assumption of straight phase boundaries adopted in early models often loses validity at high supercoolings, where phase boundaries are often curved. The use of equations with Henrian restrictions, such as the Baker-Cahn equation for the interfacial driving force and the Aziz equation for solute trapping confine these models to dilute solutions. Turnbull's collision-limited linear kinetic equation for interface growth may not apply to large interfacial driving forces. Therefore, a useful application and modification of free dendritic growth models require a thorough understanding of their limitations in producing consistent results. One of the objectives of this research is to numerically compare the free dendritic growth models derived from the earlier LGK model developed by Lipton et al. The subsequent LKT model by Lipton et al., the TLK model by Trivedi et al., and the BCT model by Boettinger et al., together with a modification of the TLK model, and the DA model by DiVenuti and Ando are compared through application to an Ag-15 mass % Cu alloy. In addition, a new model to extend the DA model is developed by incorporating a thermodynamic solution model for the calculation of the interfacial driving force, thereby eliminating the Baker-Cahn equation that limits the use of the correct BCT and DA models to dilute solutions. Direct computation of the interfacial driving force by calculating a metastable phase diagram for the Ag-Cu system using a temperature dependent subregular solution model is carried out. Comparison of the results of the new model with the DA model confirms that the Baker-Cahn equation is applicable at low solute concentrations. As a future research direction, the new model can be extended to apply to higher concentration alloys by using a new solute trapping equation to further eliminate the dilute solution limitations.

IMPLEMENTATION AND VALIDATION OF A FULLY IMPLICIT ACCUMULATOR MODEL IN RELAP-7

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

Zhao, Haihua; Zou, Ling; Zhang, Hongbin

2016-01-01

This paper presents the implementation and validation of an accumulator model in RELAP-7 under the framework of preconditioned Jacobian free Newton Krylov (JFNK) method, based on the similar model used in RELAP5. RELAP-7 is a new nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). RELAP-7 is a fully implicit system code. The JFNK and preconditioning methods used in RELAP-7 is briefly discussed. The slightly modified accumulator model is summarized for completeness. The implemented model was validated with LOFT L3-1 test and benchmarked with RELAP5 results. RELAP-7 and RELAP5 had almost identical results for themore » accumulator gas pressure and water level, although there were some minor difference in other parameters such as accumulator gas temperature and tank wall temperature. One advantage of the JFNK method is its easiness to maintain and modify models due to fully separation of numerical methods from physical models. It would be straightforward to extend the current RELAP-7 accumulator model to simulate the advanced accumulator design.« less

Extending Transfer Entropy Improves Identification of Effective Connectivity in a Spiking Cortical Network Model

PubMed Central

Ito, Shinya; Hansen, Michael E.; Heiland, Randy; Lumsdaine, Andrew; Litke, Alan M.; Beggs, John M.

2011-01-01

Transfer entropy (TE) is an information-theoretic measure which has received recent attention in neuroscience for its potential to identify effective connectivity between neurons. Calculating TE for large ensembles of spiking neurons is computationally intensive, and has caused most investigators to probe neural interactions at only a single time delay and at a message length of only a single time bin. This is problematic, as synaptic delays between cortical neurons, for example, range from one to tens of milliseconds. In addition, neurons produce bursts of spikes spanning multiple time bins. To address these issues, here we introduce a free software package that allows TE to be measured at multiple delays and message lengths. To assess performance, we applied these extensions of TE to a spiking cortical network model (Izhikevich, 2006) with known connectivity and a range of synaptic delays. For comparison, we also investigated single-delay TE, at a message length of one bin (D1TE), and cross-correlation (CC) methods. We found that D1TE could identify 36% of true connections when evaluated at a false positive rate of 1%. For extended versions of TE, this dramatically improved to 73% of true connections. In addition, the connections correctly identified by extended versions of TE accounted for 85% of the total synaptic weight in the network. Cross correlation methods generally performed more poorly than extended TE, but were useful when data length was short. A computational performance analysis demonstrated that the algorithm for extended TE, when used on currently available desktop computers, could extract effective connectivity from 1 hr recordings containing 200 neurons in ∼5 min. We conclude that extending TE to multiple delays and message lengths improves its ability to assess effective connectivity between spiking neurons. These extensions to TE soon could become practical tools for experimentalists who record hundreds of spiking neurons. PMID:22102894

Effects of extended regimens of the contraceptive vaginal ring on carbohydrate metabolism.

PubMed

Guazzelli, Cristina A F; Barreiros, Fernando A; Torloni, Maria R; Barbieri, Marcia

2012-03-01

There are few publications on the metabolic effects of extended regimens of the contraceptive vaginal ring. The aim of this study was to assess changes in fasting plasma glucose levels and insulin concentration of women using the contraceptive vaginal ring continuously over a 1-year period. This prospective cohort enrolled 75 women (ages 18-37 years) who used a contraceptive vaginal ring releasing 120 mcg of etonogestrel and 15 mcg of ethinyl estradiol daily continuously for 84 days, followed by a 7-day ring-free interval, during 1 year. Fasting glucose and insulin levels were measured, and homeostatic model assessment was calculated at baseline and every 3 months during the 1-year study period. The repeated-measures analysis of variance test was used to analyze differences in the results of these exams over time. None of the 75 participants had results outside the normal range in any of the assessments. There were no pregnancies during the 1-year period, and a total of 62 participants completed the study. There were no significant changes in mean fasting glucose levels (79.3 and 78.9 mg/dL at baseline and after 12 months, respectively), mean fasting insulin concentration (9.6 and 10.1 μU/mL) or mean homeostatic model assessment results (1.88% and 1.97%). Fasting plasma glucose concentration, insulin levels and homeostatic model assessment values of women using the vaginal ring on an extended regimen did not change significantly over a 1-year period. Copyright © 2012 Elsevier Inc. All rights reserved.

Chromosome aberrations and cell death by ionizing radiation: Evolution of a biophysical model

NASA Astrophysics Data System (ADS)

Ballarini, Francesca; Carante, Mario P.

2016-11-01

The manuscript summarizes and discusses the various versions of a radiation damage biophysical model, implemented as a Monte Carlo simulation code, originally developed for chromosome aberrations and subsequently extended to cell death. This extended version has been called BIANCA (BIophysical ANalysis of Cell death and chromosome Aberrations). According to the basic assumptions, complex double-strand breaks (called ;Cluster Lesions;, or CLs) produce independent chromosome free-ends, mis-rejoining within a threshold distance d (or un-rejoining) leads to chromosome aberrations, and ;lethal aberrations; (i.e., dicentrics plus rings plus large deletions) lead to clonogenic cell death. The mean number of CLs per Gy and per cell is an adjustable parameter. While in BIANCA the threshold distance d was the second parameter, in a subsequent version, called BIANCA II, d has been fixed as the mean distance between two adjacent interphase chromosome territories, and a new parameter, f, has been introduced to represent the chromosome free-end un-rejoining probability. Simulated dose-response curves for chromosome aberrations and cell survival obtained by the various model versions were compared with literature experimental data. Such comparisons provided indications on some open questions, including the role of energy deposition clustering at the nm and the μm level, the probability for a chromosome free-end to remain un-rejoined, and the relationship between chromosome aberrations and cell death. Although both BIANCA and BIANCA II provided cell survival curves in general agreement with human and hamster fibroblast survival data, BIANCA II allowed for a better reproduction of dicentrics, rings and deletions considered separately. Furthermore, the approach adopted in BIANCA II for d is more consistent with estimates reported in the literature. After testing against aberration and survival data, BIANCA II was applied to investigate the depth-dependence of the radiation effectiveness for a proton SOBP used to treat eye melanoma in Catania, Italy. The survival of AG01522 cells at different depths was reproduced, and the survival of V79 cells was predicted. For both cell lines, the simulations also predicted yields of chromosome aberrations, some of which can be regarded as indicators of the risk to normal tissues.

Analysis of electric vehicle extended range misalignment based on rigid-flexible dynamics

NASA Astrophysics Data System (ADS)

Xu, Xiaowei; Lv, Mingliang; Chen, Zibo; Ji, Wei; Gao, Ruiceng

2017-04-01

The safety of the extended range electric vehicle is seriously affected by the misalignment fault. Therefore, this paper analyzed the electric vehicle extended range misalignment based on rigid-flexible dynamics. Through comprehensively applied the hybrid modeling of rigid-flexible and the method of fault diagnosis of machinery and equipment comprehensively, it established a extender hybrid rigid flexible mechanical model by means of the software ADAMS and ANSYS. By setting the relevant parameters to simulate the misalignment of shafting, the failure phenomenon, the spectrum analysis and the evolution rules were analyzed. It concluded that 0.5th and 1 harmonics are considered as the characteristic parameters of misalignment diagnostics for electric vehicle extended range.

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

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

Bardhan, Jaydeep P.; Knepley, Matthew G.

2014-10-07

We show that charge-sign-dependent asymmetric hydration can be modeled accurately using linear Poisson theory after replacing the standard electric-displacement boundary condition with a simple nonlinear boundary condition. Using a single multiplicative scaling factor to determine atomic radii from molecular dynamics Lennard-Jones parameters, the new model accurately reproduces MD free-energy calculations of hydration asymmetries for: (i) monatomic ions, (ii) titratable amino acids in both their protonated and unprotonated states, and (iii) the Mobley “bracelet” and “rod” test problems [D. L. Mobley, A. E. Barber II, C. J. Fennell, and K. A. Dill, “Charge asymmetries in hydration of polar solutes,” J. Phys.more » Chem. B 112, 2405–2414 (2008)]. Remarkably, the model also justifies the use of linear response expressions for charging free energies. Our boundary-element method implementation demonstrates the ease with which other continuum-electrostatic solvers can be extended to include asymmetry.« less

Structural analysis of gluten-free doughs by fractional rheological model

NASA Astrophysics Data System (ADS)

Orczykowska, Magdalena; Dziubiński, Marek; Owczarz, Piotr

2015-02-01

This study examines the effects of various components of tested gluten-free doughs, such as corn starch, amaranth flour, pea protein isolate, and cellulose in the form of plantain fibers on rheological properties of such doughs. The rheological properties of gluten-free doughs were assessed by using the rheological fractional standard linear solid model (FSLSM). Parameter analysis of the Maxwell-Wiechert fractional derivative rheological model allows to state that gluten-free doughs present a typical behavior of viscoelastic quasi-solid bodies. We obtained the contribution dependence of each component used in preparations of gluten-free doughs (either hard-gel or soft-gel structure). The complicate analysis of the mechanical structure of gluten-free dough was done by applying the FSLSM to explain quite precisely the effects of individual ingredients of the dough on its rheological properties.

Proposed Space Test of the New Equivalence Principle with Rotating Extended Bodies

NASA Astrophysics Data System (ADS)

Han, Feng-Tian; Wu, Qiu-Ping; Zhou, Ze-Bing; Zhang, Yuan-Zhong

2014-11-01

We propose a novel scheme for a space free-fall based test of the new equivalence principle (NEP) with two rotating extended bodies made of the same material. The measurement will be carried out by placing the two concentric spinning masses of very different momenta inside a differential electrostatic accelerometer in a drag-free compensated orbit. A difference in the forces necessary to maintain the common trajectory will be an indication of a violation of equivalence or the existence of spin-spin force between the rotating mass and the Earth. The conceptual design of the inertial sensor and its operation mode is presented. Details specific to the model and performance requirements are discussed by using up-to-date space technologies to test the NEP with an accuracy of better than 10-15.

Dense power-law networks and simplicial complexes

NASA Astrophysics Data System (ADS)

Courtney, Owen T.; Bianconi, Ginestra

2018-05-01

There is increasing evidence that dense networks occur in on-line social networks, recommendation networks and in the brain. In addition to being dense, these networks are often also scale-free, i.e., their degree distributions follow P (k ) ∝k-γ with γ ∈(1 ,2 ] . Models of growing networks have been successfully employed to produce scale-free networks using preferential attachment, however these models can only produce sparse networks as the numbers of links and nodes being added at each time step is constant. Here we present a modeling framework which produces networks that are both dense and scale-free. The mechanism by which the networks grow in this model is based on the Pitman-Yor process. Variations on the model are able to produce undirected scale-free networks with exponent γ =2 or directed networks with power-law out-degree distribution with tunable exponent γ ∈(1 ,2 ) . We also extend the model to that of directed two-dimensional simplicial complexes. Simplicial complexes are generalization of networks that can encode the many body interactions between the parts of a complex system and as such are becoming increasingly popular to characterize different data sets ranging from social interacting systems to the brain. Our model produces dense directed simplicial complexes with power-law distribution of the generalized out-degrees of the nodes.

Integrating cortico-limbic-basal ganglia architectures for learning model-based and model-free navigation strategies

PubMed Central

Khamassi, Mehdi; Humphries, Mark D.

2012-01-01

Behavior in spatial navigation is often organized into map-based (place-driven) vs. map-free (cue-driven) strategies; behavior in operant conditioning research is often organized into goal-directed vs. habitual strategies. Here we attempt to unify the two. We review one powerful theory for distinct forms of learning during instrumental conditioning, namely model-based (maintaining a representation of the world) and model-free (reacting to immediate stimuli) learning algorithms. We extend these lines of argument to propose an alternative taxonomy for spatial navigation, showing how various previously identified strategies can be distinguished as “model-based” or “model-free” depending on the usage of information and not on the type of information (e.g., cue vs. place). We argue that identifying “model-free” learning with dorsolateral striatum and “model-based” learning with dorsomedial striatum could reconcile numerous conflicting results in the spatial navigation literature. From this perspective, we further propose that the ventral striatum plays key roles in the model-building process. We propose that the core of the ventral striatum is positioned to learn the probability of action selection for every transition between states of the world. We further review suggestions that the ventral striatal core and shell are positioned to act as “critics” contributing to the computation of a reward prediction error for model-free and model-based systems, respectively. PMID:23205006

Open source molecular modeling.

PubMed

Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan

2016-09-01

The success of molecular modeling and computational chemistry efforts are, by definition, dependent on quality software applications. Open source software development provides many advantages to users of modeling applications, not the least of which is that the software is free and completely extendable. In this review we categorize, enumerate, and describe available open source software packages for molecular modeling and computational chemistry. An updated online version of this catalog can be found at https://opensourcemolecularmodeling.github.io. Copyright © 2016 The Author(s). Published by Elsevier Inc. All rights reserved.

Challenges of Guarantee-Time Bias

PubMed Central

Giobbie-Hurder, Anita; Gelber, Richard D.; Regan, Meredith M.

2013-01-01

The potential for guarantee-time bias (GTB), also known as immortal time bias, exists whenever an analysis that is timed from enrollment or random assignment, such as disease-free or overall survival, is compared across groups defined by a classifying event occurring sometime during follow-up. The types of events associated with GTB are varied and may include the occurrence of objective disease response, onset of toxicity, or seroconversion. However, comparative analyses using these types of events as predictors are different from analyses using baseline characteristics that are specified completely before the occurrence of any outcome event. Recognizing the potential for GTB is not always straightforward, and it can be challenging to know when GTB is influencing the results of an analysis. This article defines GTB, provides examples of GTB from several published articles, and discusses three analytic techniques that can be used to remove the bias: conditional landmark analysis, extended Cox model, and inverse probability weighting. The strengths and limitations of each technique are presented. As an example, we explore the effect of bisphosphonate use on disease-free survival (DFS) using data from the BIG (Breast International Group) 1-98 randomized clinical trial. An analysis using a naive approach showed substantial benefit for patients who received bisphosphonate therapy. In contrast, analyses using the three methods known to remove GTB showed no statistical evidence of a reduction in risk of a DFS event with bisphosphonate therapy. PMID:23835712

Extended atmospheres of outer planet satellites and comets

NASA Technical Reports Server (NTRS)

Smyth, W. H.; Combi, M. R.

1985-01-01

Model analysis of the extended atmospheres of outer planet satellites and comets are discussed. Understanding the neutral hydrogen distribution in the Saturn system concentrated on assessing the spatial dependence of the lifetime of hydrogen atoms and on obtaining appropriately sorted Lyman ALPHA data from the Voyager 1 UVS instrument. Progress in the area of the extended cometary atmospheres included analysis of Pioneer Venus Layman alpha observations of Comet P/Encke with the fully refined hydrogen cloud model, development of the basic carbon and oxygen models, and planning for the Pioneer Venus UVS observations of Comets P/Giacobini-Zinner and P/Halley.

Generalized free-space diffuse photon transport model based on the influence analysis of a camera lens diaphragm.

PubMed

Chen, Xueli; Gao, Xinbo; Qu, Xiaochao; Chen, Duofang; Ma, Xiaopeng; Liang, Jimin; Tian, Jie

2010-10-10

The camera lens diaphragm is an important component in a noncontact optical imaging system and has a crucial influence on the images registered on the CCD camera. However, this influence has not been taken into account in the existing free-space photon transport models. To model the photon transport process more accurately, a generalized free-space photon transport model is proposed. It combines Lambertian source theory with analysis of the influence of the camera lens diaphragm to simulate photon transport process in free space. In addition, the radiance theorem is also adopted to establish the energy relationship between the virtual detector and the CCD camera. The accuracy and feasibility of the proposed model is validated with a Monte-Carlo-based free-space photon transport model and physical phantom experiment. A comparison study with our previous hybrid radiosity-radiance theorem based model demonstrates the improvement performance and potential of the proposed model for simulating photon transport process in free space.

OXlearn: a new MATLAB-based simulation tool for connectionist models.

PubMed

Ruh, Nicolas; Westermann, Gert

2009-11-01

OXlearn is a free, platform-independent MATLAB toolbox in which standard connectionist neural network models can be set up, run, and analyzed by means of a user-friendly graphical interface. Due to its seamless integration with the MATLAB programming environment, the inner workings of the simulation tool can be easily inspected and/or extended using native MATLAB commands or components. This combination of usability, transparency, and extendability makes OXlearn an efficient tool for the implementation of basic research projects or the prototyping of more complex research endeavors, as well as for teaching. Both the MATLAB toolbox and a compiled version that does not require access to MATLAB can be downloaded from http://psych.brookes.ac.uk/oxlearn/.

Extension of surface data by use of meteorological satellites

NASA Technical Reports Server (NTRS)

Giddings, L. E.

1976-01-01

Ways of using meteorological satellite data to extend surface data are summarized. Temperature models are prepared from infrared data from ITOS/NOAA, NIMBUS, SMS/GOES, or future LANDSAT satellites. Using temperatures for surface meteorological stations as anchors, an adjustment is made to temperature values for each pixel in the model. The result is an image with an estimated temperature for each pixel. This provides an economical way of producing detailed temperature information for data-sparse areas, such as are found in underdeveloped countries. Related uses of these satellite data are also given, including the use of computer prepared cloud-free composites to extend climatic zones, and their use in discrimination of reflectivity-thermal regime zones.

Experiments in Nonlinear Adaptive Control of Multi-Manipulator, Free-Flying Space Robots

NASA Technical Reports Server (NTRS)

Chen, Vincent Wei-Kang

1992-01-01

Sophisticated robots can greatly enhance the role of humans in space by relieving astronauts of low level, tedious assembly and maintenance chores and allowing them to concentrate on higher level tasks. Robots and astronauts can work together efficiently, as a team; but the robot must be capable of accomplishing complex operations and yet be easy to use. Multiple cooperating manipulators are essential to dexterity and can broaden greatly the types of activities the robot can achieve; adding adaptive control can ease greatly robot usage by allowing the robot to change its own controller actions, without human intervention, in response to changes in its environment. Previous work in the Aerospace Robotics Laboratory (ARL) have shown the usefulness of a space robot with cooperating manipulators. The research presented in this dissertation extends that work by adding adaptive control. To help achieve this high level of robot sophistication, this research made several advances to the field of nonlinear adaptive control of robotic systems. A nonlinear adaptive control algorithm developed originally for control of robots, but requiring joint positions as inputs, was extended here to handle the much more general case of manipulator endpoint-position commands. A new system modelling technique, called system concatenation was developed to simplify the generation of a system model for complicated systems, such as a free-flying multiple-manipulator robot system. Finally, the task-space concept was introduced wherein the operator's inputs specify only the robot's task. The robot's subsequent autonomous performance of each task still involves, of course, endpoint positions and joint configurations as subsets. The combination of these developments resulted in a new adaptive control framework that is capable of continuously providing full adaptation capability to the complex space-robot system in all modes of operation. The new adaptive control algorithm easily handles free-flying systems with multiple, interacting manipulators, and extends naturally to even larger systems. The new adaptive controller was experimentally demonstrated on an ideal testbed in the ARL-A first-ever experimental model of a multi-manipulator, free-flying space robot that is capable of capturing and manipulating free-floating objects without requiring human assistance. A graphical user interface enhanced the robot usability: it enabled an operator situated at a remote location to issue high-level task description commands to the robot, and to monitor robot activities as it then carried out each assignment autonomously.

A new discrete Kirchhoff-Mindlin element based on Mindlin-Reissner plate theory and assumed shear strain fields. I - An extended DKT element for thick-plate bending analysis. II - An extended DKQ element for thick-plate bending analysis

NASA Astrophysics Data System (ADS)

Katili, Irwan

1993-06-01

A new three-node nine-degree-of-freedom triangular plate bending element is proposed which is valid for the analysis of both thick and thin plates. The element, called the discrete Kirchhoff-Mindlin triangle (DKMT), has a proper rank, passes the patch test for thin and thick plates in an arbitrary mesh, and is free of shear locking. As an extension of the DKMT element, a four-node element with 3 degrees of freedom per node is developed. The element, referred to as DKMQ (discrete Kirchhoff-Mindlin quadrilateral) is found to provide good results for both thin and thick plates without any compatibility problems.

Extended wave-packet model to calculate energy-loss moments of protons in matter

NASA Astrophysics Data System (ADS)

Archubi, C. D.; Arista, N. R.

2017-12-01

In this work we introduce modifications to the wave-packet method proposed by Kaneko to calculate the energy-loss moments of a projectile traversing a target which is represented in terms of Gaussian functions for the momentum distributions of electrons in the atomic shells. These modifications are introduced using the Levine and Louie technique to take into account the energy gaps corresponding to the different atomic levels of the target. We use the extended wave-packet model to evaluate the stopping power, the energy straggling, the inverse mean free path, and the ionization cross sections for protons in several targets, obtaining good agreements for all these quantities on an extensive energy range that covers low-, intermediate-, and high-energy regions. The extended wave-packet model proposed here provides a method to calculate in a very straightforward way all the significant terms of the inelastic interaction of light ions with any element of the periodic table.

On the quantum-channel capacity for orbital angular momentum-based free-space optical communications.

PubMed

Zhang, Yequn; Djordjevic, Ivan B; Gao, Xin

2012-08-01

Inspired by recent demonstrations of orbital angular momentum-(OAM)-based single-photon communications, we propose two quantum-channel models: (i) the multidimensional quantum-key distribution model and (ii) the quantum teleportation model. Both models employ operator-sum representation for Kraus operators derived from OAM eigenkets transition probabilities. These models are highly important for future development of quantum-error correction schemes to extend the transmission distance and improve date rates of OAM quantum communications. By using these models, we calculate corresponding quantum-channel capacities in the presence of atmospheric turbulence.

Long-term tolerability of ethinylestradiol 20 µg/drospirenone 3 mg in a flexible extended regimen: results from a randomised, controlled, multicentre study

PubMed Central

Klipping, Christine; Duijkers, Ingrid; Fortier, Michel P; Marr, Joachim; Trummer, Dietmar; Elliesen, Jörg

2012-01-01

Background This study was designed to assess the long-term safety and tolerability of a new flexible extended regimen of ethinylestradiol (EE) 20 μg/drospirenone (DRSP) 3 mg, which allows management of intracyclic (breakthrough) bleeding [flexible management of intracyclic (breakthrough) bleeding (MIB)], in comparison to conventional 28-day and fixed extended regimens. Study design In this Phase III, multicentre, open-label study, women (aged 18–35 years) were randomised to EE/DRSP in the following regimens: flexibleMIB (24–120 days' active hormonal intake followed by a 4-day tablet-free interval), conventional 28-day (24 days' active hormonal intake followed by a 4-day hormone-free interval) or fixed extended (120 days' uninterrupted active hormonal intake followed by a 4-day tablet-free interval) during a 1-year comparative phase. Thereafter, women entered a 1-year safety extension phase in which the majority received the flexibleMIB regimen. Safety/tolerability outcomes were measured over 2 years. A separate analysis of certain safety parameters (endometrial, hormonal, lipid, haemostatic and metabolic variables) was conducted at two of the study centres. Results Results were analysed in 1067 and 783 women in the comparative and safety extension phases. Overall, 56.3% of women experienced ≥1 adverse event (AE) in the safety extension phase. Serious AEs occurred in 3.0%, 1.4% and 3.3% of women receiving the flexibleMIB, conventional and fixed extended regimens, respectively. No unexpected endometrial, hormonal, lipid, haemostatic or metabolic findings occurred with any of the three regimens. Conclusions EE/DRSP in a flexible extended regimen with management of intracyclic (breakthrough) bleeding is well-tolerated and, when administered for up to 2 years, has a good safety profile comparable to other estrogen/progestogen oral contraceptives. PMID:22454004

Outcomes of extended oral contraceptive regimens with a shortened hormone-free interval to manage breakthrough bleeding.

PubMed

Sulak, Patricia J; Carl, Jenny; Gopalakrishnan, Isai; Coffee, Andrea; Kuehl, Thomas J

2004-10-01

To evaluate in a clinical practice setting the acceptance, continuation and variability of extending the active interval of oral contraceptives (OCs) with introduction of a shortened hormone-free interval (HFI) to manage breakthrough bleeding. A retrospective review was undertaken of patients seen by one obstetrician/gynecologist and counseled on extending the active interval of OCs with a shortened HFI of 3-4 days to manage bleeding. Electronic medical records were searched for the phrase "extending the number of active pills" for patients counseled between January 1, 2000, and January 31, 2003, with follow-up through January 31, 2004. A structured query of each patient's initial and follow-up records was performed. The 220 patients counseled on the extended regimen were 14-52 years of age (mean 36.4, SD 9.3 years). At initial counseling before extending, the majority of patients cited more than one reason for using OCs in the standard fashion with 59% using OCs for noncontraceptive reasons. Reasons for extending the active interval of OCs included premenstrual symptoms (45%), dysmenorrhea/pelvic pain (40%), heavy withdrawal bleeding (36%), menstrual associated headaches (35%), convenience (13%), acne associated with menses (10%) and other (15%). Of the 181 patients with follow-up data, 174 (96%) attempted an extended regimen with 121 (67%) continuing to do so at last follow-up. Follow-up intervals ranged from 0.3 to 3.8 years (mean 1.6 years). Using Kaplan-Meier product limit survival analysis, 60% of patients continued using extended patterns of OCs for more than 2 years. For 121 currently extending, the HFI varied from 0 to 7 days with 88% utilizing a 0 to 4 day HFI. Sixty percent of patients offered extending the active interval and shortening the HFI of OCs initiate and continue this pattern for more than 2 years without serious sequelae or pregnancy while individually directing both the number of days of continuous pills and the length of the HFI. Copyright 2004 Elsevier Inc.

A reduced order model based on Kalman filtering for sequential data assimilation of turbulent flows

NASA Astrophysics Data System (ADS)

Meldi, M.; Poux, A.

2017-10-01

A Kalman filter based sequential estimator is presented in this work. The estimator is integrated in the structure of segregated solvers for the analysis of incompressible flows. This technique provides an augmented flow state integrating available observation in the CFD model, naturally preserving a zero-divergence condition for the velocity field. Because of the prohibitive costs associated with a complete Kalman Filter application, two model reduction strategies have been proposed and assessed. These strategies dramatically reduce the increase in computational costs of the model, which can be quantified in an augmentation of 10%- 15% with respect to the classical numerical simulation. In addition, an extended analysis of the behavior of the numerical model covariance Q has been performed. Optimized values are strongly linked to the truncation error of the discretization procedure. The estimator has been applied to the analysis of a number of test cases exhibiting increasing complexity, including turbulent flow configurations. The results show that the augmented flow successfully improves the prediction of the physical quantities investigated, even when the observation is provided in a limited region of the physical domain. In addition, the present work suggests that these Data Assimilation techniques, which are at an embryonic stage of development in CFD, may have the potential to be pushed even further using the augmented prediction as a powerful tool for the optimization of the free parameters in the numerical simulation.

Longitudinal dynamics of twin electron bunches in the Linac Coherent Light Source

DOE PAGES

Zhang, Zhen; Ding, Yuantao; Marinelli, Agostino; ...

2015-03-02

The recent development of two-color x-ray free-electron lasers, as well as the successful demonstration of high-gradient witness bunch acceleration in a plasma, have generated strong interest in electron bunch trains, where two or more electron bunches are generated, accelerated and compressed in the same accelerating bucket. In this paper we give a detailed analysis of a twin-bunch technique in a high-energy linac. This method allows the generation of two electron bunches with high peak current and independent control of time delay and energy separation. We find that the wakefields in the accelerator structures play an important role in the twin-bunchmore » compression, and through analysis show that they can be used to extend the available time delay range. As a result, based on the theoretical model and simulations we propose several methods to achieve larger time delay.« less

An expanded model and application of the combined effect of crystal-size distribution and crystal shape on the relative viscosity of magmas

NASA Astrophysics Data System (ADS)

Klein, Johannes; Mueller, Sebastian P.; Helo, Christoph; Schweitzer, Silja; Gurioli, Lucia; Castro, Jonathan M.

2018-05-01

This study examines the combined effect of crystal-size distributions (CSD) and crystal shape on the rheology of vesicle free magmatic suspensions and provides the first practical application of an empirical model to estimate the relative effect of crystal content and CSD's on the viscosity of magma directly from textural image analysis of natural rock samples in the form of a user-friendly texture-rheology spreadsheet calculator. We extend and apply established relationships between the maximum packing fraction ϕm of a crystal bearing suspension and both its rheological properties and the polydispersity γ of a CSD. By using analogue rotational rheometric experiments with glass fibres and glass flakes in silicone oil acting as magma equivalent, this study also provides new insights in the relationship between ϕm and the aspect ratio rp of suspended particles.

Dislocation dynamics in non-convex domains using finite elements with embedded discontinuities

NASA Astrophysics Data System (ADS)

Romero, Ignacio; Segurado, Javier; LLorca, Javier

2008-04-01

The standard strategy developed by Van der Giessen and Needleman (1995 Modelling Simul. Mater. Sci. Eng. 3 689) to simulate dislocation dynamics in two-dimensional finite domains was modified to account for the effect of dislocations leaving the crystal through a free surface in the case of arbitrary non-convex domains. The new approach incorporates the displacement jumps across the slip segments of the dislocations that have exited the crystal within the finite element analysis carried out to compute the image stresses on the dislocations due to the finite boundaries. This is done in a simple computationally efficient way by embedding the discontinuities in the finite element solution, a strategy often used in the numerical simulation of crack propagation in solids. Two academic examples are presented to validate and demonstrate the extended model and its implementation within a finite element program is detailed in the appendix.

High resolution beam profiling of X-ray free electron laser radiation by polymer imprint development.

PubMed

Rösner, Benedikt; Döring, Florian; Ribič, Primož R; Gauthier, David; Principi, Emiliano; Masciovecchio, Claudio; Zangrando, Marco; Vila-Comamala, Joan; De Ninno, Giovanni; David, Christian

2017-11-27

High resolution metrology of beam profiles is presently a major challenge at X-ray free electron lasers. We demonstrate a characterization method based on beam imprints in poly (methyl methacrylate). By immersing the imprints formed at 47.8 eV into organic solvents, the regions exposed to the beam are removed similar to resist development in grayscale lithography. This allows for extending the sensitivity of the method by more than an order of magnitude compared to the established analysis of imprints created solely by ablation. Applying the Beer-Lambert law for absorption, the intensity distribution in a micron-sized focus can be reconstructed from one single shot with a high dynamic range, exceeding 10 3 . The procedure described here allows for beam characterization at free electron lasers revealing even faint beam tails, which are not accessible when using ablation imprint methods. We demonstrate the greatly extended dynamic range on developed imprints taken in focus of conventional Fresnel zone plates and spiral zone plates producing beams with a topological charge.

Advanced EUV mask and imaging modeling

NASA Astrophysics Data System (ADS)

Evanschitzky, Peter; Erdmann, Andreas

2017-10-01

The exploration and optimization of image formation in partially coherent EUV projection systems with complex source shapes requires flexible, accurate, and efficient simulation models. This paper reviews advanced mask diffraction and imaging models for the highly accurate and fast simulation of EUV lithography systems, addressing important aspects of the current technical developments. The simulation of light diffraction from the mask employs an extended rigorous coupled wave analysis (RCWA) approach, which is optimized for EUV applications. In order to be able to deal with current EUV simulation requirements, several additional models are included in the extended RCWA approach: a field decomposition and a field stitching technique enable the simulation of larger complex structured mask areas. An EUV multilayer defect model including a database approach makes the fast and fully rigorous defect simulation and defect repair simulation possible. A hybrid mask simulation approach combining real and ideal mask parts allows the detailed investigation of the origin of different mask 3-D effects. The image computation is done with a fully vectorial Abbe-based approach. Arbitrary illumination and polarization schemes and adapted rigorous mask simulations guarantee a high accuracy. A fully vectorial sampling-free description of the pupil with Zernikes and Jones pupils and an optimized representation of the diffraction spectrum enable the computation of high-resolution images with high accuracy and short simulation times. A new pellicle model supports the simulation of arbitrary membrane stacks, pellicle distortions, and particles/defects on top of the pellicle. Finally, an extension for highly accurate anamorphic imaging simulations is included. The application of the models is demonstrated by typical use cases.

When Does Air Resistance Become Significant in Projectile Motion?

NASA Astrophysics Data System (ADS)

Mohazzabi, Pirooz

2018-03-01

In an article in this journal, it was shown that air resistance could never be a significant source of error in typical free-fall experiments in introductory physics laboratories. Since projectile motion is the two-dimensional version of the free-fall experiment and usually follows the former experiment in such laboratories, it seemed natural to extend the same analysis to this type of motion. We shall find that again air resistance does not play a significant role in the parameters of interest in a traditional projectile motion experiment.

Implementation and Validation of an Anisotropic Plasticity Model for Clay and a Two-Scale Micropolar Constitutive Model for Sand

NASA Astrophysics Data System (ADS)

Yonten, Karma

As a multi-phase material, soil exhibits highly nonlinear, anisotropic, and inelastic behavior. While it may be impractical for one constitutive model to address all features of the soil behavior, one can identify the essential aspects of the soil's stress-strainstrength response for a particular class of problems and develop a suitable constitutive model that captures those aspects. Here, attention is given to two important features of the soil stress-strain-strength behavior: anisotropy and post-failure response. An anisotropic soil plasticity model is implemented to investigate the significance of initial and induced anisotropy on the response of geo-structures founded on cohesive soils. The model is shown to produce realistic responses for a variety of over-consolidation ratios. Moreover, the performance of the model is assessed in a boundary value problem in which a cohesive soil is subjected to the weight of a newly constructed soil embankment. Significance of incorporating anisotropy is clearly demonstrated by comparing the results of the simulation using the model with those obtained by using an isotropic plasticity model. To investigate post-failure response of soils, the issue of strain localization in geostructures is considered. Post-failure analysis of geo-structures using numerical techniques such as mesh-based or mesh-free methods is often faced with convergence issues which may, at times, lead to incorrect failure mechanisms. This is due to the fact that majority of existing constitutive models are formulated within the framework of classical continuum mechanics that leads to ill-posed governing equations at the onset of localization. To overcome this challenge, a critical state two-surface plasticity model is extended to incorporate the micro-structural mechanisms that become significant within the shear band. The extended model is implemented to study the strain localization of granular soils in drained and undrained conditions. It is demonstrated that the extended model is capable of capturing salient features of soil behavior in pre- and post-failure regimes. The effects of soil particle size, initial density and confining pressure on the thickness and orientation of shear band are investigated and compared with the observed behavior of soils.

AITRAC: Augmented Interactive Transient Radiation Analysis by Computer. User's information manual

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

Not Available

1977-10-01

AITRAC is a program designed for on-line, interactive, DC, and transient analysis of electronic circuits. The program solves linear and nonlinear simultaneous equations which characterize the mathematical models used to predict circuit response. The program features 100 external node--200 branch capability; conversional, free-format input language; built-in junction, FET, MOS, and switch models; sparse matrix algorithm with extended-precision H matrix and T vector calculations, for fast and accurate execution; linear transconductances: beta, GM, MU, ZM; accurate and fast radiation effects analysis; special interface for user-defined equations; selective control of multiple outputs; graphical outputs in wide and narrow formats; and on-line parametermore » modification capability. The user describes the problem by entering the circuit topology and part parameters. The program then automatically generates and solves the circuit equations, providing the user with printed or plotted output. The circuit topology and/or part values may then be changed by the user, and a new analysis, requested. Circuit descriptions may be saved on disk files for storage and later use. The program contains built-in standard models for resistors, voltage and current sources, capacitors, inductors including mutual couplings, switches, junction diodes and transistors, FETS, and MOS devices. Nonstandard models may be constructed from standard models or by using the special equations interface. Time functions may be described by straight-line segments or by sine, damped sine, and exponential functions. 42 figures, 1 table. (RWR)« less

State Event Models for the Formal Analysis of Human-Machine Interactions

NASA Technical Reports Server (NTRS)

Combefis, Sebastien; Giannakopoulou, Dimitra; Pecheur, Charles

2014-01-01

The work described in this paper was motivated by our experience with applying a framework for formal analysis of human-machine interactions (HMI) to a realistic model of an autopilot. The framework is built around a formally defined conformance relation called "fullcontrol" between an actual system and the mental model according to which the system is operated. Systems are well-designed if they can be described by relatively simple, full-control, mental models for their human operators. For this reason, our framework supports automated generation of minimal full-control mental models for HMI systems, where both the system and the mental models are described as labelled transition systems (LTS). The autopilot that we analysed has been developed in the NASA Ames HMI prototyping tool ADEPT. In this paper, we describe how we extended the models that our HMI analysis framework handles to allow adequate representation of ADEPT models. We then provide a property-preserving reduction from these extended models to LTSs, to enable application of our LTS-based formal analysis algorithms. Finally, we briefly discuss the analyses we were able to perform on the autopilot model with our extended framework.

Partition-free approach to open quantum systems in harmonic environments: An exact stochastic Liouville equation

NASA Astrophysics Data System (ADS)

McCaul, G. M. G.; Lorenz, C. D.; Kantorovich, L.

2017-03-01

We present a partition-free approach to the evolution of density matrices for open quantum systems coupled to a harmonic environment. The influence functional formalism combined with a two-time Hubbard-Stratonovich transformation allows us to derive a set of exact differential equations for the reduced density matrix of an open system, termed the extended stochastic Liouville-von Neumann equation. Our approach generalizes previous work based on Caldeira-Leggett models and a partitioned initial density matrix. This provides a simple, yet exact, closed-form description for the evolution of open systems from equilibriated initial conditions. The applicability of this model and the potential for numerical implementations are also discussed.

Entropic multi-relaxation free-energy lattice Boltzmann model for two-phase flows

NASA Astrophysics Data System (ADS)

Bösch, F.; Dorschner, B.; Karlin, I.

2018-04-01

The entropic multi-relaxation lattice Boltzmann method is extended to two-phase systems following the free-energy approach. Gain in stability is achieved by incorporating the force term due to Korteweg's stress into the redefined entropic stabilizer, which allows simulation of higher Weber and Reynolds numbers with an efficient and explicit algorithm. Results for head-on droplet collisions and droplet impact on super-hydrophobic substrates are matching experimental data accurately. Furthermore, it is demonstrated that the entropic stabilization leads to smaller spurious currents without affecting the interface thickness. The present findings demonstrate the universality of the simple and explicit entropic lattice Boltzmann models and provide a viable and robust alternative to existing methods.

PIES free boundary stellarator equilibria with improved initial conditions

NASA Astrophysics Data System (ADS)

Drevlak, M.; Monticello, D.; Reiman, A.

2005-07-01

The MFBE procedure developed by Strumberger (1997 Nucl. Fusion 37 19) is used to provide an improved starting point for free boundary equilibrium computations in the case of W7-X (Nührenberg and Zille 1986 Phys. Lett. A 114 129) using the Princeton iterative equilibrium solver (PIES) code (Reiman and Greenside 1986 Comput. Phys. Commun. 43 157). Transferring the consistent field found by the variational moments equilibrium code (VMEC) (Hirshmann and Whitson 1983 Phys. Fluids 26 3553) to an extended coordinate system using the VMORPH code, a safe margin between plasma boundary and PIES domain is established. The new EXTENDER_P code implements a generalization of the virtual casing principle, which allows field extension both for VMEC and PIES equilibria. This facilitates analysis of the 5/5 islands of the W7-X standard case without including them in the original PIES computation.

Beam-width spreading of vortex beams in free space

NASA Astrophysics Data System (ADS)

Wang, Weiwei; Li, Jinhong; Duan, Meiling

2018-01-01

Based on the extended Huygens-Fresnel principle and the definition of second-order moments of the Wigner distribution function, the analytical expression for the beam-width spreading of Gaussian Schell-model (GSM) vortex beams in free space are derived, and used to study the influence of beam parameters on the beam-width spreading of GSM vortex beams. With the increment of the propagation distance, the beam-width spreading of GSM vortex beams will increase; the bigger the topological charge, spatial correlation length, wavelength and waist width are, the smaller the beam-width spreading is.

Simulating Free Surface Flows with SPH

NASA Astrophysics Data System (ADS)

Monaghan, J. J.

1994-02-01

The SPH (smoothed particle hydrodynamics) method is extended to deal with free surface incompressible flows. The method is easy to use, and examples will be given of its application to a breaking dam, a bore, the simulation of a wave maker, and the propagation of waves towards a beach. Arbitrary moving boundaries can be included by modelling the boundaries by particles which repel the fluid particles. The method is explicit, and the time steps are therefore much shorter than required by other less flexible methods, but it is robust and easy to program.

Calabi-Yau metrics for quotients and complete intersections

DOE PAGES

Braun, Volker; Brelidze, Tamaz; Douglas, Michael R.; ...

2008-05-22

We extend previous computations of Calabi-Yau metrics on projective hypersurfaces to free quotients, complete intersections, and free quotients of complete intersections. In particular, we construct these metrics on generic quintics, four-generation quotients of the quintic, Schoen Calabi-Yau complete intersections and the quotient of a Schoen manifold with Z₃ x Z₃ fundamental group that was previously used to construct a heterotic standard model. Various numerical investigations into the dependence of Donaldson's algorithm on the integration scheme, as well as on the Kähler and complex structure moduli, are also performed.

Contraceptive efficacy and tolerability of ethinylestradiol 20 µg/drospirenone 3 mg in a flexible extended regimen: an open-label, multicentre, randomised, controlled study

PubMed Central

Klipping, Christine; Duijkers, Ingrid; Fortier, Michel P; Marr, Joachim; Trummer, Dietmar; Elliesen, Jörg

2012-01-01

Background The contraceptive efficacy and tolerability of a new flexible extended regimen of ethinylestradiol (EE) 20 μg/drospirenone (DRSP) 3 mg to extend the menstrual cycle and enable management of intracyclic (breakthrough) bleeding (flexibleMIB) was investigated and the bleeding pattern compared with a conventional 28-day regimen and a fixed extended 124-day regimen. Study design This Phase III, 2-year, multicentre, open-label study randomly (4:1:1) allocated women (aged 18–35 years) to the following regimens: flexibleMIB (24–120 days' active hormonal intake with 4-day tablet-free intervals); conventional (24 days' active hormonal intake followed by a 4-day hormone-free interval); or fixed extended (120 days' uninterrupted active hormonal intake followed by a 4-day tablet-free interval). Primary outcomes included the number of bleeding/spotting days during Year 1 (all regimens) and the number of observed unintended pregnancies over 2 years (flexibleMIB only). Results Results were analysed in 1067 women (full analysis set). The mean number of bleeding/spotting days was lower with the flexibleMIB vs the conventional regimen [41.0±29.1 (95% CI 38.8–43.3) vs 65.8±27.0 (95% CI 62.2–69.4) days, p<0.0001; treatment difference −24.8 (95% CI −29.2 to −20.3) days]. The corresponding value for the fixed extended regimen was 60.9±51.1 (95% CI 53.9–67.9) days. The Pearl Index for the flexibleMIB regimen was 0.64 (95% CI 0.28–1.26). All regimens had comparable tolerability profiles. Conclusions EE 20 μg/DRSP 3 mg administered as a flexible extended regimen with MIB is effective, well tolerated and is associated with statistically significantly fewer bleeding/spotting days and fewer withdrawal bleeding episodes vs EE/DRSP in a conventional 28-day regimen. The flexibleMIB also provided statistically significantly fewer spotting days vs EE/DRSP in a fixed extended 124-day regimen (post hoc evaluation). The flexibleMIB regimen allows women to extend their menstrual cycle and manage their intracyclic (breakthrough) bleeding. PMID:22454003

Chromium release from new stainless steel, recycled and nickel-free orthodontic brackets.

PubMed

Sfondrini, Maria Francesca; Cacciafesta, Vittorio; Maffia, Elena; Massironi, Sarah; Scribante, Andrea; Alberti, Giancarla; Biesuz, Raffaela; Klersy, Catherine

2009-03-01

To test the hypothesis that there is no difference in the amounts of chromium released from new stainless steel brackets, recycled stainless steel brackets, and nickel-free (Ni-free) orthodontic brackets. This in vitro study was performed using a classic batch procedure by immersion of the samples in artificial saliva at various acidities (pH 4.2, 6.5, and 7.6) over an extended time interval (t(1) = 0.25 h, t(2) = 1 h, t(3) = 24 h, t(4) = 48 h, t(5) = 120 h). The amount of chromium release was determined using an atomic absorption spectrophotometer and an inductively coupled plasma atomic emission spectrometer. Statistical analysis included a linear regression model for repeated measures, with calculation of Huber-White robust standard errors to account for intrabracket correlation of data. For post hoc comparisons the Bonferroni correction was applied. The greatest amount of chromium was released from new stainless steel brackets (0.52 +/- 1.083 microg/g), whereas the recycled brackets released 0.27 +/- 0.38 microg/g. The smallest release was measured with Ni-free brackets (0.21 +/- 0.51 microg/g). The difference between recycled brackets and Ni-free brackets was not statistically significant (P = .13). For all brackets, the greatest release (P = .000) was measured at pH 4.2, and a significant increase was reported between all time intervals (P < .002). The hypothesis is rejected, but the amount of chromium released in all test solutions was well below the daily dietary intake level.

Extending the ΛCDM model through shear-free anisotropies

NASA Astrophysics Data System (ADS)

Pereira, Thiago S.; Pabon, Davincy T.

2016-07-01

If the spacetime metric has anisotropic spatial curvature, one can still expand the universe as if it were isotropic, provided that the energy-momentum tensor satisfies a certain constraint. This leads to the so-called shear-free (SF) metrics, which have the interesting property of violating the cosmological principle while still preserving the isotropy of the cosmic microwave background (CMB) radiation. In this work, we show that SF cosmologies correspond to an attractor solution in the space of models with anisotropic spatial curvature. Through a rigorous definition of linear perturbation theory in these spacetimes, we show that SF models represent a viable alternative to explain the large-scale evolution of the universe, leading, in particular to a kinematically equivalent Sachs-Wolfe (SW) effect. Alternatively, we discuss some specific signatures that SF models would imprint on the temperature spectrum of CMB.

Goat milk free fatty acid characterization during conventional and ohmic heating pasteurization.

PubMed

Pereira, R N; Martins, R C; Vicente, A A

2008-08-01

The disruption of the milk fat globule membrane can lead to an excessive accumulation of free fatty acids in milk, which is frequently associated with the appearance of rancid flavors. Solid-phase microextraction and gas chromatography techniques have been shown to be useful tools in the quantification of individual free fatty acids in dairy products providing enough sensitivity to detect levels of rancidity in milk. Therefore, the aim of this study was to characterize the short-chain and medium-chain free fatty acid profile in i) raw untreated goat milk; ii) raw goat milk passing through pumps and heating units (plate-and-frame heat exchanger and ohmic heater); and iii) processed goat milk by conventional and ohmic pasteurization to determine the influence of each treatment in the final quality of the milk. Multivariate statistical analysis has shown that the treatments studied were not responsible for the variability found on free fatty acid contents. In particular, it was possible to conclude that ohmic pasteurization at 72 degrees C for 15 s did not promote an extended modification of free fatty acid contents in goat milk when compared with that of conventional pasteurization. Furthermore, principal component analysis showed that the capric acid can be used to discriminate goat's milk with different free fatty acid concentrations. Hierarchical cluster analysis showed evidence of the existence of correlations between contents of short and medium chain free fatty acids in goat milk.

POWER ASYMMETRY IN COSMIC MICROWAVE BACKGROUND FLUCTUATIONS FROM FULL SKY TO SUB-DEGREE SCALES: IS THE UNIVERSE ISOTROPIC?

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

Hansen, F. K.; Eriksen, H. K.; Lilje, P. B.

We repeat and extend the analysis of Eriksen et al. and Hansen et al., testing the isotropy of the cosmic microwave background fluctuations. We find that the hemispherical power asymmetry previously reported for the largest scales l = 2-40 extends to much smaller scales. In fact, for the full multipole range l = 2-600, significantly more power is found in the hemisphere centered at (theta = 107{sup 0} +- 10{sup 0}, phi = 226{sup 0} +- 10{sup 0}) in galactic co-latitude and longitude than in the opposite hemisphere, consistent with the previously detected direction of asymmetry for l = 2-40.more » We adopt a model selection test where the direction and amplitude of asymmetry, as well as the multipole range, are free parameters. A model with an asymmetric distribution of power for l = 2-600 is found to be preferred over the isotropic model at the 0.4% significance level, taking into account the additional parameters required to describe it. A similar direction of asymmetry is found independently in all six subranges of 100 multipoles between l = 2-600. None of our 9800 isotropic simulated maps show a similarly consistent direction of asymmetry over such a large multipole range. No known systematic effects or foregrounds are found to be able to explain the asymmetry.« less

Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H 2 Production Electrocatalysts

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

Ho, Ming-Hsun; Rousseau, Roger; Roberts, John A. S.

2015-09-04

Design of fast, efficient electrocatalysts for energy production and energy utilization requires a systematic approach to predict and tune the energetics of reaction intermediates and the kinetic barriers between them as well as to tune reaction conditions (e.g., concentration of reactants, acidity of the reaction medium, and applied electric potential). Thermodynamics schemes based on the knowledge of pKa values, hydride donor ability, redox potentials, and other relevant thermodynamic properties have been demonstrated to be very effective for exploring possible reaction pathways. We seek to identify high-energy intermediates, which may represent a catalytic bottleneck, and low-energy intermediates, which may represent amore » thermodynamic sink. In this study, working on a well-established Ni-based bioinspired electrocatalyst for H2 production, we performed a detailed kinetic analysis of the catalytic pathways to assess the limitations of our current (standard state) thermodynamic analysis with respect to prediction of optimal catalyst performance. To this end, we developed a microkinetic model based on extensive ab initio simulations. The model was validated against available experimental data, and it reproduces remarkably well the observed turnover rate as a function of the acid concentration and catalytic conditions, providing valuable information on the main factors limiting catalysis. Using this kinetic analysis as a reference, we show that indeed a purely thermodynamic analysis of the possible reaction pathways provides us with valuable information, such as a qualitative picture of the species involved during catalysis, identification of the possible branching points, and the origin of the observed overpotential, which are critical insights for electrocatalyst design. However, a significant limitation of this approach is understanding how these insights relate to rate, which is an equally critical piece of information. Taking our analysis a step further, we show that the kinetic model can easily be extended to different catalytic conditions by using linear free energy relationships for activation barriers based on simple thermodynamics quantities, such as pKa values. We also outline a possible procedure to extend it to other catalytic platforms, making it a general and effective way to design catalysts with improved performance.« less

A Two-Dimensional Linear Bicharacteristic Scheme for Electromagnetics

NASA Technical Reports Server (NTRS)

Beggs, John H.

2002-01-01

The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on one-dimensional electromagnetic wave propagation problems. This memorandum extends the Linear Bicharacteristic Scheme for computational electromagnetics to model lossy dielectric and magnetic materials and perfect electrical conductors in two dimensions. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media and for perfect electrical conductors. Both the Transverse Electric and Transverse Magnetic polarizations are considered. Computational requirements and a Fourier analysis are also discussed. Heterogeneous media are modeled through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for two-dimensional model problems on uniform grids, and the Finite Difference Time Domain (FDTD) algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the two-dimensional explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has less phase velocity error.

Electric Circuit Model Analogy for Equilibrium Lattice Relaxation in Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Kujofsa, Tedi; Ayers, John E.

2018-01-01

The design and analysis of semiconductor strained-layer device structures require an understanding of the equilibrium profiles of strain and dislocations associated with mismatched epitaxy. Although it has been shown that the equilibrium configuration for a general semiconductor strained-layer structure may be found numerically by energy minimization using an appropriate partitioning of the structure into sublayers, such an approach is computationally intense and non-intuitive. We have therefore developed a simple electric circuit model approach for the equilibrium analysis of these structures. In it, each sublayer of an epitaxial stack may be represented by an analogous circuit configuration involving an independent current source, a resistor, an independent voltage source, and an ideal diode. A multilayered structure may be built up by the connection of the appropriate number of these building blocks, and the node voltages in the analogous electric circuit correspond to the equilibrium strains in the original epitaxial structure. This enables analysis using widely accessible circuit simulators, and an intuitive understanding of electric circuits can easily be extended to the relaxation of strained-layer structures. Furthermore, the electrical circuit model may be extended to continuously-graded epitaxial layers by considering the limit as the individual sublayer thicknesses are diminished to zero. In this paper, we describe the mathematical foundation of the electrical circuit model, demonstrate its application to several representative structures involving In x Ga1- x As strained layers on GaAs (001) substrates, and develop its extension to continuously-graded layers. This extension allows the development of analytical expressions for the strain, misfit dislocation density, critical layer thickness and widths of misfit dislocation free zones for a continuously-graded layer having an arbitrary compositional profile. It is similar to the transition from circuit theory, using lumped circuit elements, to electromagnetics, using distributed electrical quantities. We show this development using first principles, but, in a more general sense, Maxwell's equations of electromagnetics could be applied.

Development of an Integrated Modeling Framework for Simulations of Coastal Processes in Deltaic Environments Using High-Performance Computing

DTIC Science & Technology

2009-01-01

attenuation and mass transport of a water -mud system due to a solitary wave on the free surface has been modeled by using the Chebyshev-Chebyshev...in Lagrangian coordinates and perturbation equations for shallow water waves were 3 derived. An iteration-by-subdomain technique was introduced to...found. Although the model is focused on solitary waves and Newtonian fluid-mud, the methodology can be extended to oscillatory, nonlinear water waves

Sensitivity analysis of dynamic biological systems with time-delays.

PubMed

Wu, Wu Hsiung; Wang, Feng Sheng; Chang, Maw Shang

2010-10-15

Mathematical modeling has been applied to the study and analysis of complex biological systems for a long time. Some processes in biological systems, such as the gene expression and feedback control in signal transduction networks, involve a time delay. These systems are represented as delay differential equation (DDE) models. Numerical sensitivity analysis of a DDE model by the direct method requires the solutions of model and sensitivity equations with time-delays. The major effort is the computation of Jacobian matrix when computing the solution of sensitivity equations. The computation of partial derivatives of complex equations either by the analytic method or by symbolic manipulation is time consuming, inconvenient, and prone to introduce human errors. To address this problem, an automatic approach to obtain the derivatives of complex functions efficiently and accurately is necessary. We have proposed an efficient algorithm with an adaptive step size control to compute the solution and dynamic sensitivities of biological systems described by ordinal differential equations (ODEs). The adaptive direct-decoupled algorithm is extended to solve the solution and dynamic sensitivities of time-delay systems describing by DDEs. To save the human effort and avoid the human errors in the computation of partial derivatives, an automatic differentiation technique is embedded in the extended algorithm to evaluate the Jacobian matrix. The extended algorithm is implemented and applied to two realistic models with time-delays: the cardiovascular control system and the TNF-α signal transduction network. The results show that the extended algorithm is a good tool for dynamic sensitivity analysis on DDE models with less user intervention. By comparing with direct-coupled methods in theory, the extended algorithm is efficient, accurate, and easy to use for end users without programming background to do dynamic sensitivity analysis on complex biological systems with time-delays.

An extension to artifact-free projection overlaps

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

Lin, Jianyu, E-mail: jianyulin@hotmail.com

2015-05-15

Purpose: In multipinhole single photon emission computed tomography, the overlapping of projections has been used to increase sensitivity. Avoiding artifacts in the reconstructed image associated with projection overlaps (multiplexing) is a critical issue. In our previous report, two types of artifact-free projection overlaps, i.e., projection overlaps that do not lead to artifacts in the reconstructed image, were formally defined and proved, and were validated via simulations. In this work, a new proposition is introduced to extend the previously defined type-II artifact-free projection overlaps so that a broader range of artifact-free overlaps is accommodated. One practical purpose of the new extensionmore » is to design a baffle window multipinhole system with artifact-free projection overlaps. Methods: First, the extended type-II artifact-free overlap was theoretically defined and proved. The new proposition accommodates the situation where the extended type-II artifact-free projection overlaps can be produced with incorrectly reconstructed portions in the reconstructed image. Next, to validate the theory, the extended-type-II artifact-free overlaps were employed in designing the multiplexing multipinhole spiral orbit imaging systems with a baffle window. Numerical validations were performed via simulations, where the corresponding 1-pinhole nonmultiplexing reconstruction results were used as the benchmark for artifact-free reconstructions. The mean square error (MSE) was the metric used for comparisons of noise-free reconstructed images. Noisy reconstructions were also performed as part of the validations. Results: Simulation results show that for noise-free reconstructions, the MSEs of the reconstructed images of the artifact-free multiplexing systems are very similar to those of the corresponding 1-pinhole systems. No artifacts were observed in the reconstructed images. Therefore, the testing results for artifact-free multiplexing systems designed using the extended type-II artifact-free overlaps numerically validated the developed theory. Conclusions: First, the extension itself is of theoretical importance because it broadens the selection range for optimizing multiplexing multipinhole designs. Second, the extension has an immediate application: using a baffle window to design a special spiral orbit multipinhole imaging system with projection overlaps in the orbit axial direction. Such an artifact-free baffle window design makes it possible for us to image any axial portion of interest of a long object with projection overlaps to increase sensitivity.« less

Application of ply level analysis to flexural wave propagation

NASA Astrophysics Data System (ADS)

Valisetty, R. R.; Rehfield, L. W.

1988-10-01

A brief survey is presented of the shear deformation theories of laminated plates. It indicates that there are certain non-classical influences that affect bending-related behavior in the same way as do the transverse shear stresses. They include bending- and stretching-related section warping and the concomitant non-classical surface parallel stress contributions and the transverse normal stress. A bending theory gives significantly improved performance if these non-classical affects are incorporated. The heterogeneous shear deformations that are characteristic of laminates with highly dissimilar materials, however, require that attention be paid to the modeling of local rotations. In this paper, it is shown that a ply level analysis can be used to model such disparate shear deformations. Here, equilibrium of each layer is analyzed separately. Earlier applications of this analysis include free-edge laminate stresses. It is now extended to the study of flexural wave propagation in laminates. A recently developed homogeneous plate theory is used as a ply level model. Due consideration is given to the non-classical influences and no shear correction factors are introduced extraneously in this theory. The results for the lowest flexural mode of travelling planar harmonic waves indicate that this approach is competitive and yields better results for certain laminates.

Shear elasticity and shear relaxation in glass-forming polymer melts and films

NASA Astrophysics Data System (ADS)

Baschnagel, Jorg

The shear modulus G can be thought of as an order parameter distinguishing the liquid (G = 0) from the glass (solid, G > 0). Here we present results from molecular dynamics simulations for the temperature (T) dependence of G. Our simulations examine a coarse-grained polymer model for bulk polymer melts and free-standing films of various thicknesses. For the bulk we apply two methods to calculate G (T) : a method based on the fluctuations of the wave-vector dependent strain and the ``stress-fluctuation formalism'' which determines G from the fluctuations of the shear stress (in different thermodynamic ensembles). We discuss both methods, show that they give consistent results, and also compare the resulting G with estimates of the nonergodicity parameter from the shear-stress auto-correlation function and the monomer mean-square displacement. The analysis is then extended to free-standing films. We find that the presence of the free interfaces weakens the shear rigidity of the polymer glass relative to the bulk. We discuss the dependence of this effect on film thickness and on the distance to the free interface and compare our results to similar findings in the literature. in collaboration with I. Kriuchevskyi, J. P. Wittmer, H. Meyer (all Université de Strasbourg, Institut Charles Sadron) and H. Xu (Institut Jean Barriol, Université de Lorraine & CNRS, France).

Highway traffic estimation of improved precision using the derivative-free nonlinear Kalman Filter

NASA Astrophysics Data System (ADS)

Rigatos, Gerasimos; Siano, Pierluigi; Zervos, Nikolaos; Melkikh, Alexey

2015-12-01

The paper proves that the PDE dynamic model of the highway traffic is a differentially flat one and by applying spatial discretization its shows that the model's transformation into an equivalent linear canonical state-space form is possible. For the latter representation of the traffic's dynamics, state estimation is performed with the use of the Derivative-free nonlinear Kalman Filter. The proposed filter consists of the Kalman Filter recursion applied on the transformed state-space model of the highway traffic. Moreover, it makes use of an inverse transformation, based again on differential flatness theory which enables to obtain estimates of the state variables of the initial nonlinear PDE model. By avoiding approximate linearizations and the truncation of nonlinear terms from the PDE model of the traffic's dynamics the proposed filtering methods outperforms, in terms of accuracy, other nonlinear estimators such as the Extended Kalman Filter. The article's theoretical findings are confirmed through simulation experiments.

Stability of an SAIRS alcoholism model on scale-free networks

NASA Astrophysics Data System (ADS)

Xiang, Hong; Liu, Ying-Ping; Huo, Hai-Feng

2017-05-01

A new SAIRS alcoholism model with birth and death on complex heterogeneous networks is proposed. The total population of our model is partitioned into four compartments: the susceptible individual, the light problem alcoholic, the heavy problem alcoholic and the recovered individual. The spread of alcoholism threshold R0 is calculated by the next generation matrix method. When R0 < 1, the alcohol free equilibrium is globally asymptotically stable, then the alcoholics will disappear. When R0 > 1, the alcoholism equilibrium is global attractivity, then the number of alcoholics will remain stable and alcoholism will become endemic. Furthermore, the modified SAIRS alcoholism model on weighted contact network is introduced. Dynamical behavior of the modified model is also studied. Numerical simulations are also presented to verify and extend theoretical results. Our results show that it is very important to treat alcoholics to control the spread of the alcoholism.

Stiffness and Damping Coefficient Estimation of Compliant Surface Gas Bearings for Oil-Free Turbomachinery

NASA Technical Reports Server (NTRS)

DellaCorte, Christopher

2010-01-01

Foil gas bearings are a key technology in many commercial and emerging Oil-Free turbomachinery systems. These bearings are non-linear and have been difficult to analytically model in terms of performance characteristics such as load capacity, power loss, stiffness and damping. Previous investigations led to an empirically derived method, a rule-of-thumb, to estimate load capacity. This method has been a valuable tool in system development. The current paper extends this tool concept to include rules for stiffness and damping coefficient estimation. It is expected that these rules will further accelerate the development and deployment of advanced Oil-Free machines operating on foil gas bearings

Spatial Dmbs Architecture for a Free and Open Source Bim

NASA Astrophysics Data System (ADS)

Logothetis, S.; Valari, E.; Karachaliou, E.; Stylianidis, E.

2017-08-01

Recent research on the field of Building Information Modelling (BIM) technology, revealed that except of a few, accessible and free BIM viewers there is a lack of Free & Open Source Software (FOSS) BIM software for the complete BIM process. With this in mind and considering BIM as the technological advancement of Computer-Aided Design (CAD) systems, the current work proposes the use of a FOSS CAD software in order to extend its capabilities and transform it gradually into a FOSS BIM platform. Towards this undertaking, a first approach on developing a spatial Database Management System (DBMS) able to store, organize and manage the overall amount of information within a single application, is presented.

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.

Flavor non-universal gauge interactions and anomalies in B-meson decays

NASA Astrophysics Data System (ADS)

Tang, Yong; Wu, Yue-Liang

2018-02-01

Motivated by flavor non-universality and anomalies in semi-leptonic B-meson decays, we present a general and systematic discussion about how to construct anomaly-free U(1)‧ gauge theories based on an extended standard model with only three right-handed neutrinos. If all standard model fermions are vector-like under this new gauge symmetry, the most general family non-universal charge assignments, (a,b,c) for three-generation quarks and (d,e,f) for leptons, need satisfy just one condition to be anomaly-free, 3(a+b+c) = - (d+e+f). Any assignment can be linear combinations of five independent anomaly-free solutions. We also illustrate how such models can generally lead to flavor-changing interactions and easily resolve the anomalies in B-meson decays. Probes with {{B}}{s} - {{\\bar B}}{s} mixing, decay into τ ±, dilepton and dijet searches at colliders are also discussed. Supported by the Grant-in-Aid for Innovative Areas (16H06490)

Association between smoke-free workplace and second hand smoke exposure at home in India

PubMed Central

Lee, John Tayu; Agrawal, Sutapa; Basu, Sanjay; Glantz, Stanton A; Millett, Christopher

2013-01-01

Background The implementation of comprehensive smoke-free laws has been associated with reductions in second hand smoke exposure at home in several high income countries. There is little information on whether these benefits extend to low and middle income countries with growing tobacco related disease burden such as India. Methods State and individual level analysis of cross-sectional data from the Global Adult Tobacco Survey India, 2009/10. Associations between working in a smoke-free indoor environment and living in a smoke-free home was examined using correlation at the state level and multivariate logistic regression at the individual level. Results The percentage of respondents employed indoors (outside the home) working in smoke-free environments who lived in a smoke-free home was 64.0% compared with 41.7% of those that worked where smoking occurred. Indian states with higher proportions of smoke-free workplaces had higher proportions of smoke-free homes (rs=0.54, p<0.005). In the individual level analysis, working in a smoke-free workplace was associated with a significantly higher likelihood of living in a smoke-free home (adjusted odds ratio = 2.07; 95% CI: 1.64, 2.52) after adjustment for potential confounders. Conclusions Implementation of smoke-free legislation in India was associated with a higher proportion of adults reporting a smoke-free home. These findings further strengthen the case for accelerated implementation of Article 8 of the Framework Convention on Tobacco Control (FCTC) in low and middle income countries. PMID:23525121

Unconstrained Structure Formation in Coarse-Grained Protein Simulations

NASA Astrophysics Data System (ADS)

Bereau, Tristan

The ability of proteins to fold into well-defined structures forms the basis of a wide variety of biochemical functions in and out of the cell membrane. Many of these processes, however, operate at time- and length-scales that are currently unattainable by all-atom computer simulations. To cope with this difficulty, increasingly more accurate and sophisticated coarse-grained models are currently being developed. In the present thesis, we introduce a solvent-free coarse-grained model for proteins. Proteins are modeled by four beads per amino acid, providing enough backbone resolution to allow for accurate sampling of local conformations. It relies on simple interactions that emphasize structure, such as hydrogen bonds and hydrophobicity. Realistic alpha/beta content is achieved by including an effective nearest-neighbor dipolar interaction. Parameters are tuned to reproduce both local conformations and tertiary structures. By studying both helical and extended conformations we make sure the force field is not biased towards any particular secondary structure. Without any further adjustments or bias a realistic oligopeptide aggregation scenario is observed. The model is subsequently applied to various biophysical problems: (i) kinetics of folding of two model peptides, (ii) large-scale amyloid-beta oligomerization, and (iii) protein folding cooperativity. The last topic---defined by the nature of the finite-size thermodynamic transition exhibited upon folding---was investigated from a microcanonical perspective: the accurate evaluation of the density of states can unambiguously characterize the nature of the transition, unlike its corresponding canonical analysis. Extending the results of lattice simulations and theoretical models, we find that it is the interplay between secondary structure and the loss of non-native tertiary contacts which determines the nature of the transition. Finally, we combine the peptide model with a high-resolution, solvent-free, lipid model. The lipid force field was systematically tuned to reproduce the structural and mechanical properties of phosphatidylcholine bilayers. The two models were cross-parametrized against atomistic potential of mean force curves for the insertion of single amino acid side chains into a bilayer. Coarse-grained transmembrane protein simulations were then compared with experiments and atomistic simulations to validate the force field. The transferability of the two models across amino acid sequences and lipid species permits the investigation of a wide variety of scenarios, while the absence of explicit solvent allows for studies of large-scale phenomena.

Differential geometry based solvation model II: Lagrangian formulation.

PubMed

Chen, Zhan; Baker, Nathan A; Wei, G W

2011-12-01

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation models. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The optimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and PB equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of computation, thanks to the equivalence of the Laplace-Beltrami operator in the two representations. The coupled partial differential equations (PDEs) are solved with an iterative procedure to reach a steady state, which delivers desired solvent-solute interface and electrostatic potential for problems of interest. These quantities are utilized to evaluate the solvation free energies and protein-protein binding affinities. A number of computational methods and algorithms are described for the interconversion of Lagrangian and Eulerian representations, and for the solution of the coupled PDE system. The proposed approaches have been extensively validated. We also verify that the mean curvature flow indeed gives rise to the minimal molecular surface and the proposed variational procedure indeed offers minimal total free energy. Solvation analysis and applications are considered for a set of 17 small compounds and a set of 23 proteins. The salt effect on protein-protein binding affinity is investigated with two protein complexes by using the present model. Numerical results are compared to the experimental measurements and to those obtained by using other theoretical methods in the literature. © Springer-Verlag 2011

Differential geometry based solvation model II: Lagrangian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

Solvation is an elementary process in nature and is of paramount importance to more sophisticated chemical, biological and biomolecular processes. The understanding of solvation is an essential prerequisite for the quantitative description and analysis of biomolecular systems. This work presents a Lagrangian formulation of our differential geometry based solvation model. The Lagrangian representation of biomolecular surfaces has a few utilities/advantages. First, it provides an essential basis for biomolecular visualization, surface electrostatic potential map and visual perception of biomolecules. Additionally, it is consistent with the conventional setting of implicit solvent theories and thus, many existing theoretical algorithms and computational software packages can be directly employed. Finally, the Lagrangian representation does not need to resort to artificially enlarged van der Waals radii as often required by the Eulerian representation in solvation analysis. The main goal of the present work is to analyze the connection, similarity and difference between the Eulerian and Lagrangian formalisms of the solvation model. Such analysis is important to the understanding of the differential geometry based solvation model. The present model extends the scaled particle theory (SPT) of nonpolar solvation model with a solvent-solute interaction potential. The nonpolar solvation model is completed with a Poisson-Boltzmann (PB) theory based polar solvation model. The differential geometry theory of surfaces is employed to provide a natural description of solvent-solute interfaces. The minimization of the total free energy functional, which encompasses the polar and nonpolar contributions, leads to coupled potential driven geometric flow and Poisson-Boltzmann equations. Due to the development of singularities and nonsmooth manifolds in the Lagrangian representation, the resulting potential-driven geometric flow equation is embedded into the Eulerian representation for the purpose of computation, thanks to the equivalence of the Laplace-Beltrami operator in the two representations. The coupled partial differential equations (PDEs) are solved with an iterative procedure to reach a steady state, which delivers desired solvent-solute interface and electrostatic potential for problems of interest. These quantities are utilized to evaluate the solvation free energies and protein-protein binding affinities. A number of computational methods and algorithms are described for the interconversion of Lagrangian and Eulerian representations, and for the solution of the coupled PDE system. The proposed approaches have been extensively validated. We also verify that the mean curvature flow indeed gives rise to the minimal molecular surface (MMS) and the proposed variational procedure indeed offers minimal total free energy. Solvation analysis and applications are considered for a set of 17 small compounds and a set of 23 proteins. The salt effect on protein-protein binding affinity is investigated with two protein complexes by using the present model. Numerical results are compared to the experimental measurements and to those obtained by using other theoretical methods in the literature. PMID:21279359

Technical Note: FreeCT_ICD: An Open Source Implementation of a Model-Based Iterative Reconstruction Method using Coordinate Descent Optimization for CT Imaging Investigations.

PubMed

Hoffman, John M; Noo, Frédéric; Young, Stefano; Hsieh, Scott S; McNitt-Gray, Michael

2018-06-01

To facilitate investigations into the impacts of acquisition and reconstruction parameters on quantitative imaging, radiomics and CAD using CT imaging, we previously released an open source implementation of a conventional weighted filtered backprojection reconstruction called FreeCT_wFBP. Our purpose was to extend that work by providing an open-source implementation of a model-based iterative reconstruction method using coordinate descent optimization, called FreeCT_ICD. Model-based iterative reconstruction offers the potential for substantial radiation dose reduction, but can impose substantial computational processing and storage requirements. FreeCT_ICD is an open source implementation of a model-based iterative reconstruction method that provides a reasonable tradeoff between these requirements. This was accomplished by adapting a previously proposed method that allows the system matrix to be stored with a reasonable memory requirement. The method amounts to describing the attenuation coefficient using rotating slices that follow the helical geometry. In the initially-proposed version, the rotating slices are themselves described using blobs. We have replaced this description by a unique model that relies on tri-linear interpolation together with the principles of Joseph's method. This model offers an improvement in memory requirement while still allowing highly accurate reconstruction for conventional CT geometries. The system matrix is stored column-wise and combined with an iterative coordinate descent (ICD) optimization. The result is FreeCT_ICD, which is a reconstruction program developed on the Linux platform using C++ libraries and the open source GNU GPL v2.0 license. The software is capable of reconstructing raw projection data of helical CT scans. In this work, the software has been described and evaluated by reconstructing datasets exported from a clinical scanner which consisted of an ACR accreditation phantom dataset and a clinical pediatric thoracic scan. For the ACR phantom, image quality was comparable to clinical reconstructions as well as reconstructions using open-source FreeCT_wFBP software. The pediatric thoracic scan also yielded acceptable results. In addition, we did not observe any deleterious impact in image quality associated with the utilization of rotating slices. These evaluations also demonstrated reasonable tradeoffs in storage requirements and computational demands. FreeCT_ICD is an open-source implementation of a model-based iterative reconstruction method that extends the capabilities of previously released open source reconstruction software and provides the ability to perform vendor-independent reconstructions of clinically acquired raw projection data. This implementation represents a reasonable tradeoff between storage and computational requirements and has demonstrated acceptable image quality in both simulated and clinical image datasets. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Radioligand binding analysis of α 2 adrenoceptors with [11C]yohimbine in brain in vivo: Extended Inhibition Plot correction for plasma protein binding.

PubMed

Phan, Jenny-Ann; Landau, Anne M; Jakobsen, Steen; Wong, Dean F; Gjedde, Albert

2017-11-22

We describe a novel method of kinetic analysis of radioligand binding to neuroreceptors in brain in vivo, here applied to noradrenaline receptors in rat brain. The method uses positron emission tomography (PET) of [ 11 C]yohimbine binding in brain to quantify the density and affinity of α 2 adrenoceptors under condition of changing radioligand binding to plasma proteins. We obtained dynamic PET recordings from brain of Spraque Dawley rats at baseline, followed by pharmacological challenge with unlabeled yohimbine (0.3 mg/kg). The challenge with unlabeled ligand failed to diminish radioligand accumulation in brain tissue, due to the blocking of radioligand binding to plasma proteins that elevated the free fractions of the radioligand in plasma. We devised a method that graphically resolved the masking of unlabeled ligand binding by the increase of radioligand free fractions in plasma. The Extended Inhibition Plot introduced here yielded an estimate of the volume of distribution of non-displaceable ligand in brain tissue that increased with the increase of the free fraction of the radioligand in plasma. The resulting binding potentials of the radioligand declined by 50-60% in the presence of unlabeled ligand. The kinetic unmasking of inhibited binding reflected in the increase of the reference volume of distribution yielded estimates of receptor saturation consistent with the binding of unlabeled ligand.

Supercritical wing sections 2, volume 108

NASA Technical Reports Server (NTRS)

Bauer, F.; Garabedian, P.; Korn, D.; Jameson, A.; Beckmann, M. (Editor); Kuenzi, H. P. (Editor)

1975-01-01

A mathematical theory for the design and analysis of supercritical wing sections was previously presented. Examples and computer programs showing how this method works were included. The work on transonics is presented in a more definitive form. For design, a better model of the trailing edge is introduced which should eliminate a loss of fifteen or twenty percent in lift experienced with previous heavily aft loaded models, which is attributed to boundary layer separation. How drag creep can be reduced at off-design conditions is indicated. A rotated finite difference scheme is presented that enables the application of Murman's method of analysis in more or less arbitrary curvilinear coordinate systems. This allows the use of supersonic as well as subsonic free stream Mach numbers and to capture shock waves as far back on an airfoil as desired. Moreover, it leads to an effective three dimensional program for the computation of transonic flow past an oblique wing. In the case of two dimensional flow, the method is extended to take into account the displacement thickness computed by a semi-empirical turbulent boundary layer correction.

Free-edge effects in laminates under extension, bending and twisting. II - Sublaminate/layer modeling and analysis

NASA Technical Reports Server (NTRS)

Yin, Wan-Lee

1992-01-01

The stress-function-based variational method of Yin (1991) is extended and modified into a combined layer/sublaminate approach applicable to a laminated strip composed of a large number of differently orientated, anisotropic elastic plies. Lekhnitskii's (1963) stress functions are introduced into two interior layers adjacent to a particular interface. The remaining layers are grouped into an upper sublaminate and a lower sublaminate. The stress functions are expanded in truncated power series of the thickness coordinate, and the differential equations governing the coefficient functions are derived by using the complementary virtual work principle. The layer/sublaminate approach limits the dimension of the eigenvalue problem to a fixed number irrespective of the number of layers in the sublaminate, so that reasonably accurate solutions of the interlaminar stresses can be computed with extreme ease. For symmetric, four-layer, angle-ply and cross-ply laminates, a comparison of the previous analysis results based on the pure layer model and new results based on two different layer/sublaminate models indicates reasonable over-all agreement in the interlaminar stresses and superior agreement in the total peeling and shearing force.

Sybil--efficient constraint-based modelling in R.

PubMed

Gelius-Dietrich, Gabriel; Desouki, Abdelmoneim Amer; Fritzemeier, Claus Jonathan; Lercher, Martin J

2013-11-13

Constraint-based analyses of metabolic networks are widely used to simulate the properties of genome-scale metabolic networks. Publicly available implementations tend to be slow, impeding large scale analyses such as the genome-wide computation of pairwise gene knock-outs, or the automated search for model improvements. Furthermore, available implementations cannot easily be extended or adapted by users. Here, we present sybil, an open source software library for constraint-based analyses in R; R is a free, platform-independent environment for statistical computing and graphics that is widely used in bioinformatics. Among other functions, sybil currently provides efficient methods for flux-balance analysis (FBA), MOMA, and ROOM that are about ten times faster than previous implementations when calculating the effect of whole-genome single gene deletions in silico on a complete E. coli metabolic model. Due to the object-oriented architecture of sybil, users can easily build analysis pipelines in R or even implement their own constraint-based algorithms. Based on its highly efficient communication with different mathematical optimisation programs, sybil facilitates the exploration of high-dimensional optimisation problems on small time scales. Sybil and all its dependencies are open source. Sybil and its documentation are available for download from the comprehensive R archive network (CRAN).

Generalized second-order slip boundary condition for nonequilibrium gas flows

NASA Astrophysics Data System (ADS)

Guo, Zhaoli; Qin, Jishun; Zheng, Chuguang

2014-01-01

It is a challenging task to model nonequilibrium gas flows within a continuum-fluid framework. Recently some extended hydrodynamic models in the Navier-Stokes formulation have been developed for such flows. A key problem in the application of such models is that suitable boundary conditions must be specified. In the present work, a generalized second-order slip boundary condition is developed in which an effective mean-free path considering the wall effect is used. By combining this slip scheme with certain extended Navier-Stokes constitutive relation models, we obtained a method for nonequilibrium gas flows with solid boundaries. The method is applied to several rarefied gas flows involving planar or curved walls, including the Kramers' problem, the planar Poiseuille flow, the cylindrical Couette flow, and the low speed flow over a sphere. The results show that the proposed method is able to give satisfied predictions, indicating the good potential of the method for nonequilibrium flows.

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

DOE PAGES

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M. N.

2018-01-09

Generalized extended Lagrangian Born−Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential tomore » any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.« less

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

PubMed

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M N

2018-02-13

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate "shadow" potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.

Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models

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

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M. N.

Generalized extended Lagrangian Born−Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate “shadow” potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential tomore » any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.« less

Mutual gravitational potential, force, and torque of a homogeneous polyhedron and an extended body: an application to binary asteroids

NASA Astrophysics Data System (ADS)

Shi, Yu; Wang, Yue; Xu, Shijie

2017-11-01

Binary systems are quite common within the populations of near-Earth asteroids, main-belt asteroids, and Kuiper belt asteroids. The dynamics of binary systems, which can be modeled as the full two-body problem, is a fundamental problem for their evolution and the design of relevant space missions. This paper proposes a new shape-based model for the mutual gravitational potential of binary asteroids, differing from prior approaches such as inertia integrals, spherical harmonics, or symmetric trace-free tensors. One asteroid is modeled as a homogeneous polyhedron, while the other is modeled as an extended rigid body with arbitrary mass distribution. Since the potential of the polyhedron is precisely described in a closed form, the mutual gravitational potential can be formulated as a volume integral over the extended body. By using Taylor expansion, the mutual potential is then derived in terms of inertia integrals of the extended body, derivatives of the polyhedron's potential, and the relative location and orientation between the two bodies. The gravitational forces and torques acting on the two bodies described in the body-fixed frame of the polyhedron are derived in the form of a second-order expansion. The gravitational model is then used to simulate the evolution of the binary asteroid (66391) 1999 KW4, and compared with previous results in the literature.

A revised version of the transfer matrix method to analyze one-dimensional structures

NASA Technical Reports Server (NTRS)

Nitzsche, F.

1983-01-01

A new and general method to analyze both free and forced vibration characteristics of one-dimensional structures is discussed in this paper. This scheme links for the first time the classical transfer matrix method with the recently developed integrating matrix technique to integrate systems of differential equations. Two alternative approaches to the problem are presented. The first is based upon the lumped parameter model to account for the inertia properties of the structure. The second releases that constraint allowing a more precise description of the physical system. The free vibration of a straight uniform beam under different support conditions is analyzed to test the accuracy of the two models. Finally some results for the free vibration of a 12th order system representing a curved, rotating beam prove that the present method is conveniently extended to more complicated structural dynamics problems.

Application of the IBERDROLA RETRAN Licensing Methodology to the Confrentes BWR-6 110% Extended Power Uprate

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

Fuente, Rafael de la; Iglesias, Javier; Sedano, Pablo G.

IBERDROLA (Spanish utility) and IBERDROLA INGENIERIA (engineering branch) have been developing during the last 2 yr the 110% Extended Power Uprate Project for Cofrentes BWR-6. IBERDROLA has available an in-house design and licensing reload methodology that has been approved in advance by the Spanish Nuclear Regulatory Authority. This methodology has been applied to perform the nuclear design and the reload licensing analysis for Cofrentes cycles 12 and 13 and to develop a significant number of safety analyses of the Cofrentes Extended Power.Because the scope of the licensing process of the Cofrentes Extended Power Uprate exceeds the range of analysis includedmore » in the Cofrentes generic reload licensing process, it has been required to extend the applicability of the Cofrentes RETRAN model to the analysis of new transients. This is the case of the total loss of feedwater (TLFW) transient.The content of this paper shows the benefits of having an in-house design and licensing methodology and describes the process to extend the applicability of the Cofrentes RETRAN model to the analysis of new transients, particularly in this paper the TLFW transient.« less

Analytic Guided-Search Model of Human Performance Accuracy in Target- Localization Search Tasks

NASA Technical Reports Server (NTRS)

Eckstein, Miguel P.; Beutter, Brent R.; Stone, Leland S.

2000-01-01

Current models of human visual search have extended the traditional serial/parallel search dichotomy. Two successful models for predicting human visual search are the Guided Search model and the Signal Detection Theory model. Although these models are inherently different, it has been difficult to compare them because the Guided Search model is designed to predict response time, while Signal Detection Theory models are designed to predict performance accuracy. Moreover, current implementations of the Guided Search model require the use of Monte-Carlo simulations, a method that makes fitting the model's performance quantitatively to human data more computationally time consuming. We have extended the Guided Search model to predict human accuracy in target-localization search tasks. We have also developed analytic expressions that simplify simulation of the model to the evaluation of a small set of equations using only three free parameters. This new implementation and extension of the Guided Search model will enable direct quantitative comparisons with human performance in target-localization search experiments and with the predictions of Signal Detection Theory and other search accuracy models.

Relationship between wave energy and free energy from pickup ions in the Comet Halley environment

NASA Technical Reports Server (NTRS)

Huddleston, D. E.; Johnstone, A. D.

1992-01-01

The free energy available from the implanted heavy ion population at Comet Halley is calculated by assuming that the initial unstable velocity space ring distribution of the ions evolves toward a bispherical shell. Ultimately this free energy adds to the turbulence in the solar wind. Upstream and downstream free energies are obtained separately for the conditions observed along the Giotto spacecraft trajectory. The results indicate that the waves are mostly upstream propagating in the solar wind frame. The total free energy density always exceeds the measured wave energy density because, as expected in the nonlinear process of ion scattering, the available energy is not all immediately released. An estimate of the amount which has been released can be obtained from the measured oxygen ion distributions and again it exceeds that observed. The theoretical analysis is extended to calculate the k spectrum of the cometary-ion-generated turbulence.

Flavonoids as Putative Inducers of the Transcription Factors Nrf2, FoxO, and PPARγ

PubMed Central

Duckstein, Nils; Hasler, Mario; Rimbach, Gerald

2017-01-01

Dietary flavonoids have been shown to extend the lifespan of some model organisms and may delay the onset of chronic ageing-related diseases. Mechanistically, the effects could be explained by the compounds scavenging free radicals or modulating signalling pathways. Transcription factors Nrf2, FoxO, and PPARγ possibly affect ageing by regulating stress response, adipogenesis, and insulin sensitivity. Using Hek-293 cells transfected with luciferase reporter constructs, we tested the potency of flavonoids from different subclasses (flavonols, flavones, flavanols, and isoflavones) to activate these transcription factors. Under cell-free conditions (ABTS and FRAP assays), we tested their free radical scavenging activities and used α-tocopherol and ascorbic acid as positive controls. Most of the tested flavonoids, but not the antioxidant vitamins, stimulated Nrf2-, FoxO-, and PPARγ-dependent promoter activities. Flavonoids activating Nrf2 also tended to induce a FoxO and PPARγ response. Interestingly, activation patterns of cellular stress response by flavonoids were not mirrored by their activities in ABTS and FRAP assays, which depended mostly on hydroxylation in the flavonoid B ring and, in some cases, extended that of the vitamins. In conclusion, the free radical scavenging properties of flavonoids do not predict whether these molecules can stimulate a cellular response linked to activation of longevity-associated transcription factors. PMID:28761622

Symmetry-plane model of 3D Euler flows: Mapping to regular systems and numerical solutions of blowup

NASA Astrophysics Data System (ADS)

Mulungye, Rachel M.; Lucas, Dan; Bustamante, Miguel D.

2014-11-01

We introduce a family of 2D models describing the dynamics on the so-called symmetry plane of the full 3D Euler fluid equations. These models depend on a free real parameter and can be solved analytically. For selected representative values of the free parameter, we apply the method introduced in [M.D. Bustamante, Physica D: Nonlinear Phenom. 240, 1092 (2011)] to map the fluid equations bijectively to globally regular systems. By comparing the analytical solutions with the results of numerical simulations, we establish that the numerical simulations of the mapped regular systems are far more accurate than the numerical simulations of the original systems, at the same spatial resolution and CPU time. In particular, the numerical integrations of the mapped regular systems produce robust estimates for the growth exponent and singularity time of the main blowup quantity (vorticity stretching rate), converging well to the analytically-predicted values even beyond the time at which the flow becomes under-resolved (i.e. the reliability time). In contrast, direct numerical integrations of the original systems develop unstable oscillations near the reliability time. We discuss the reasons for this improvement in accuracy, and explain how to extend the analysis to the full 3D case. Supported under the programme for Research in Third Level Institutions (PRTLI) Cycle 5 and co-funded by the European Regional Development Fund.

Fluid-structure coupling for an oscillating hydrofoil

NASA Astrophysics Data System (ADS)

Münch, C.; Ausoni, P.; Braun, O.; Farhat, M.; Avellan, F.

2010-08-01

Fluid-structure investigations in hydraulic machines using coupled simulations are particularly time-consuming. In this study, an alternative method is presented that linearizes the hydrodynamic load of a rigid, oscillating hydrofoil. The hydrofoil, which is surrounded by incompressible, turbulent flow, is modeled with forced and free pitching motions, where the mean incidence angle is 0° with a maximum angle amplitude of 2°. Unsteady simulations of the flow, performed with ANSYS CFX, are presented and validated with experiments which were carried out in the EPFL High-Speed Cavitation Tunnel. First, forced motion is investigated for reduced frequencies ranging from 0.02 to 100. The hydrodynamic load is modeled as a simple combination of inertia, damping and stiffness effects. As expected, the potential flow analysis showed the added moment of inertia is constant, while the fluid damping and the fluid stiffness coefficients depend on the reduced frequency of the oscillation motion. Behavioral patterns were observed and two cases were identified depending on if vortices did or did not develop in the hydrofoil wake. Using the coefficients identified in the forced motion case, the time history of the profile incidence is then predicted analytically for the free motion case and excellent agreement is found for the results from coupled fluid-structure simulations. The model is validated and may be extended to more complex cases, such as blade grids in hydraulic machinery.

Textural features of dynamic contrast-enhanced MRI derived model-free and model-based parameter maps in glioma grading.

PubMed

Xie, Tian; Chen, Xiao; Fang, Jingqin; Kang, Houyi; Xue, Wei; Tong, Haipeng; Cao, Peng; Wang, Sumei; Yang, Yizeng; Zhang, Weiguo

2018-04-01

Presurgical glioma grading by dynamic contrast-enhanced MRI (DCE-MRI) has unresolved issues. The aim of this study was to investigate the ability of textural features derived from pharmacokinetic model-based or model-free parameter maps of DCE-MRI in discriminating between different grades of gliomas, and their correlation with pathological index. Retrospective. Forty-two adults with brain gliomas. 3.0T, including conventional anatomic sequences and DCE-MRI sequences (variable flip angle T1-weighted imaging and three-dimensional gradient echo volumetric imaging). Regions of interest on the cross-sectional images with maximal tumor lesion. Five commonly used textural features, including Energy, Entropy, Inertia, Correlation, and Inverse Difference Moment (IDM), were generated. All textural features of model-free parameters (initial area under curve [IAUC], maximal signal intensity [Max SI], maximal up-slope [Max Slope]) could effectively differentiate between grade II (n = 15), grade III (n = 13), and grade IV (n = 14) gliomas (P < 0.05). Two textural features, Entropy and IDM, of four DCE-MRI parameters, including Max SI, Max Slope (model-free parameters), vp (Extended Tofts), and vp (Patlak) could differentiate grade III and IV gliomas (P < 0.01) in four measurements. Both Entropy and IDM of Patlak-based K trans and vp could differentiate grade II (n = 15) from III (n = 13) gliomas (P < 0.01) in four measurements. No textural features of any DCE-MRI parameter maps could discriminate between subtypes of grade II and III gliomas (P < 0.05). Both Entropy and IDM of Extended Tofts- and Patlak-based vp showed highest area under curve in discriminating between grade III and IV gliomas. However, intraclass correlation coefficient (ICC) of these features revealed relatively lower inter-observer agreement. No significant correlation was found between microvascular density and textural features, compared with a moderate correlation found between cellular proliferation index and those features. Textural features of DCE-MRI parameter maps displayed a good ability in glioma grading. 3 Technical Efficacy: Stage 2 J. Magn. Reson. Imaging 2018;47:1099-1111. © 2017 International Society for Magnetic Resonance in Medicine.

Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method

PubMed Central

2016-01-01

We report a theoretical description and numerical tests of the extended-system adaptive biasing force method (eABF), together with an unbiased estimator of the free energy surface from eABF dynamics. Whereas the original ABF approach uses its running estimate of the free energy gradient as the adaptive biasing force, eABF is built on the idea that the exact free energy gradient is not necessary for efficient exploration, and that it is still possible to recover the exact free energy separately with an appropriate estimator. eABF does not directly bias the collective coordinates of interest, but rather fictitious variables that are harmonically coupled to them; therefore is does not require second derivative estimates, making it easily applicable to a wider range of problems than ABF. Furthermore, the extended variables present a smoother, coarse-grain-like sampling problem on a mollified free energy surface, leading to faster exploration and convergence. We also introduce CZAR, a simple, unbiased free energy estimator from eABF trajectories. eABF/CZAR converges to the physical free energy surface faster than standard ABF for a wide range of parameters. PMID:27959559

Beyond the double banana: improved recognition of temporal lobe seizures in long-term EEG.

PubMed

Rosenzweig, Ivana; Fogarasi, András; Johnsen, Birger; Alving, Jørgen; Fabricius, Martin Ejler; Scherg, Michael; Neufeld, Miri Y; Pressler, Ronit; Kjaer, Troels W; van Emde Boas, Walter; Beniczky, Sándor

2014-02-01

To investigate whether extending the 10-20 array with 6 electrodes in the inferior temporal chain and constructing computed montages increases the diagnostic value of ictal EEG activity originating in the temporal lobe. In addition, the accuracy of computer-assisted spectral source analysis was investigated. Forty EEG samples were reviewed by 7 EEG experts in various montages (longitudinal and transversal bipolar, common average, source derivation, source montage, current source density, and reference-free montages) using 2 electrode arrays (10-20 and the extended one). Spectral source analysis used source montage to calculate density spectral array, defining the earliest oscillatory onset. From this, phase maps were calculated for localization. The reference standard was the decision of the multidisciplinary epilepsy surgery team on the seizure onset zone. Clinical performance was compared with the double banana (longitudinal bipolar montage, 10-20 array). Adding the inferior temporal electrode chain, computed montages (reference free, common average, and source derivation), and voltage maps significantly increased the sensitivity. Phase maps had the highest sensitivity and identified ictal activity at earlier time-point than visual inspection. There was no significant difference concerning specificity. The findings advocate for the use of these digital EEG technology-derived analysis methods in clinical practice.

Finite element stress analysis of idealized composite damage zones

NASA Technical Reports Server (NTRS)

Obrien, D.; Herakovich, C. T.

1978-01-01

A quasi three dimensional finite element stress analysis of idealized damage zones in composite laminates is presented. The damage zones consist of a long centered groove or cutout extending one or two layers in depth from both top and bottom surfaces of a thin composite laminate. Elastic results are presented for compressive loading of four and eight layer laminates. It is shown that a boundary layer exists near the cutout edge similar to that previously shown to exist along free edges. The cutout is shown to produce significant interlaminar stresses in the interior of the laminate away from free cutout edges. The interlaminar stresses are also shown to contribute to failure which is defined using the Tsai-Wu failure criteria.

Stability analysis and wave dynamics of an extended hybrid traffic flow model

NASA Astrophysics Data System (ADS)

Wang, Yu-Qing; Zhou, Chao-Fan; Li, Wei-Kang; Yan, Bo-Wen; Jia, Bin; Wang, Ji-Xin

2018-02-01

The stability analysis and wave dynamic properties of an extended hybrid traffic flow model, WZY model, are intensively studied in this paper. The linear stable condition obtained by the linear stability analysis is presented. Besides, by means of analyzing Korteweg-de Vries equation, we present soliton waves in the metastable region. Moreover, the multiscale perturbation technique is applied to derive the traveling wave solution of the model. Furthermore, by means of performing Darboux transformation, the first-order and second-order doubly-periodic solutions and rational solutions are presented. It can be found that analytical solutions match well with numerical simulations.

Analytical modeling of electron energy loss spectroscopy of graphene: Ab initio study versus extended hydrodynamic model.

PubMed

Djordjević, Tijana; Radović, Ivan; Despoja, Vito; Lyon, Keenan; Borka, Duško; Mišković, Zoran L

2018-01-01

We present an analytical modeling of the electron energy loss (EEL) spectroscopy data for free-standing graphene obtained by scanning transmission electron microscope. The probability density for energy loss of fast electrons traversing graphene under normal incidence is evaluated using an optical approximation based on the conductivity of graphene given in the local, i.e., frequency-dependent form derived by both a two-dimensional, two-fluid extended hydrodynamic (eHD) model and an ab initio method. We compare the results for the real and imaginary parts of the optical conductivity in graphene obtained by these two methods. The calculated probability density is directly compared with the EEL spectra from three independent experiments and we find very good agreement, especially in the case of the eHD model. Furthermore, we point out that the subtraction of the zero-loss peak from the experimental EEL spectra has a strong influence on the analytical model for the EEL spectroscopy data. Copyright © 2017 Elsevier B.V. All rights reserved.

Label-enhanced surface plasmon resonance applied to label-free interaction analysis of small molecules and fragments.

PubMed

Eng, Lars; Nygren-Babol, Linnéa; Hanning, Anders

2016-10-01

Surface plasmon resonance (SPR) is a well-established method for studying interactions between small molecules and biomolecules. In particular, SPR is being increasingly applied within fragment-based drug discovery; however, within this application area, the limited sensitivity of SPR may constitute a problem. This problem can be circumvented by the use of label-enhanced SPR that shows a 100-fold higher sensitivity as compared with conventional SPR. Truly label-free interaction data for small molecules can be obtained by applying label-enhanced SPR in a surface competition assay format. The enhanced sensitivity is accompanied by an increased specificity and inertness toward disturbances (e.g., bulk refractive index disturbances). Label-enhanced SPR can be used for fragment screening in a competitive assay format; the competitive format has the added advantage of confirming the specificity of the molecular interaction. In addition, label-enhanced SPR extends the accessible kinetic regime of SPR to the analysis of very fast fragment binding kinetics. In this article, we demonstrate the working principles and benchmark the performance of label-enhanced SPR in a model system-the interaction between carbonic anhydrase II and a number of small-molecule sulfonamide-based inhibitors. Copyright © 2016 Elsevier Inc. All rights reserved.

Study on the high speed scramjet characteristics at Mach 10 to 15 flight condition

NASA Astrophysics Data System (ADS)

Takahashi, M.; Itoh, K.; Tanno, H.; Komuro, T.; Sunami, T.; Sato, K.; Ueda, S.

A scramjet engine model, designed to establish steady and strong combustion at free-stream conditions corresponding to Mach 12 flight, was tested in a large free-piston driven shock tunnel. Combustion tests of a previous engine model showed that combustion heat release obtained in the combustor was not sufficient to maintain strong combustion. For a new scramjet engine model, the inlet compression ratio was increased to raise the static temperature and density of the flow at the combustor entrance. As a result of the aerodynamic design change, the pressure rise due to combustion increased and the duration of strong combustion conditions in the combustor was extended. A hyper-mixer injector designed to enhance mixing and combustion by introducing streamwise vortices was applied to the new engine model. The results showed that the hyper mixer injector was very effective in promoting combustion heat release and establishing steady and strong combustion in the combustor.

32 CFR 842.31 - Claims payable.

Code of Federal Regulations, 2010 CFR

2010-07-01

... which last for an extended period of time. The claimant must be free of negligence. (i) Claims for..., or power outages which last for an extended period of time. The claimant must be free of negligence... jettisoned baggage, clothing worn at the time of an incident, and reasonable amounts of money, jewelry, and...

32 CFR 842.31 - Claims payable.

Code of Federal Regulations, 2014 CFR

2014-07-01

... which last for an extended period of time. The claimant must be free of negligence. (i) Claims for..., or power outages which last for an extended period of time. The claimant must be free of negligence... jettisoned baggage, clothing worn at the time of an incident, and reasonable amounts of money, jewelry, and...

32 CFR 842.31 - Claims payable.

Code of Federal Regulations, 2012 CFR

2012-07-01

... which last for an extended period of time. The claimant must be free of negligence. (i) Claims for..., or power outages which last for an extended period of time. The claimant must be free of negligence... jettisoned baggage, clothing worn at the time of an incident, and reasonable amounts of money, jewelry, and...

32 CFR 842.31 - Claims payable.

Code of Federal Regulations, 2011 CFR

2011-07-01

... which last for an extended period of time. The claimant must be free of negligence. (i) Claims for..., or power outages which last for an extended period of time. The claimant must be free of negligence... jettisoned baggage, clothing worn at the time of an incident, and reasonable amounts of money, jewelry, and...

32 CFR 842.31 - Claims payable.

Code of Federal Regulations, 2013 CFR

2013-07-01

... which last for an extended period of time. The claimant must be free of negligence. (i) Claims for..., or power outages which last for an extended period of time. The claimant must be free of negligence... jettisoned baggage, clothing worn at the time of an incident, and reasonable amounts of money, jewelry, and...

A virtual climate library of surface temperature over North America for 1979-2015

NASA Astrophysics Data System (ADS)

Kravtsov, Sergey; Roebber, Paul; Brazauskas, Vytaras

2017-10-01

The most comprehensive continuous-coverage modern climatic data sets, known as reanalyses, come from combining state-of-the-art numerical weather prediction (NWP) models with diverse available observations. These reanalysis products estimate the path of climate evolution that actually happened, and their use in a probabilistic context—for example, to document trends in extreme events in response to climate change—is, therefore, limited. Free runs of NWP models without data assimilation can in principle be used for the latter purpose, but such simulations are computationally expensive and are prone to systematic biases. Here we produce a high-resolution, 100-member ensemble simulation of surface atmospheric temperature over North America for the 1979-2015 period using a comprehensive spatially extended non-stationary statistical model derived from the data based on the North American Regional Reanalysis. The surrogate climate realizations generated by this model are independent from, yet nearly statistically congruent with reality. This data set provides unique opportunities for the analysis of weather-related risk, with applications in agriculture, energy development, and protection of human life.

A virtual climate library of surface temperature over North America for 1979–2015

PubMed Central

Kravtsov, Sergey; Roebber, Paul; Brazauskas, Vytaras

2017-01-01

The most comprehensive continuous-coverage modern climatic data sets, known as reanalyses, come from combining state-of-the-art numerical weather prediction (NWP) models with diverse available observations. These reanalysis products estimate the path of climate evolution that actually happened, and their use in a probabilistic context—for example, to document trends in extreme events in response to climate change—is, therefore, limited. Free runs of NWP models without data assimilation can in principle be used for the latter purpose, but such simulations are computationally expensive and are prone to systematic biases. Here we produce a high-resolution, 100-member ensemble simulation of surface atmospheric temperature over North America for the 1979–2015 period using a comprehensive spatially extended non-stationary statistical model derived from the data based on the North American Regional Reanalysis. The surrogate climate realizations generated by this model are independent from, yet nearly statistically congruent with reality. This data set provides unique opportunities for the analysis of weather-related risk, with applications in agriculture, energy development, and protection of human life. PMID:29039842

A virtual climate library of surface temperature over North America for 1979-2015.

PubMed

Kravtsov, Sergey; Roebber, Paul; Brazauskas, Vytaras

2017-10-17

The most comprehensive continuous-coverage modern climatic data sets, known as reanalyses, come from combining state-of-the-art numerical weather prediction (NWP) models with diverse available observations. These reanalysis products estimate the path of climate evolution that actually happened, and their use in a probabilistic context-for example, to document trends in extreme events in response to climate change-is, therefore, limited. Free runs of NWP models without data assimilation can in principle be used for the latter purpose, but such simulations are computationally expensive and are prone to systematic biases. Here we produce a high-resolution, 100-member ensemble simulation of surface atmospheric temperature over North America for the 1979-2015 period using a comprehensive spatially extended non-stationary statistical model derived from the data based on the North American Regional Reanalysis. The surrogate climate realizations generated by this model are independent from, yet nearly statistically congruent with reality. This data set provides unique opportunities for the analysis of weather-related risk, with applications in agriculture, energy development, and protection of human life.

The extended Lennard-Jones potential energy function: A simpler model for direct-potential-fit analysis

NASA Astrophysics Data System (ADS)

Hajigeorgiou, Photos G.

2016-12-01

An analytical model for the diatomic potential energy function that was recently tested as a universal function (Hajigeorgiou, 2010) has been further modified and tested as a suitable model for direct-potential-fit analysis. Applications are presented for the ground electronic states of three diatomic molecules: oxygen, carbon monoxide, and hydrogen fluoride. The adjustable parameters of the extended Lennard-Jones potential model are determined through nonlinear regression by fits to calculated rovibrational energy term values or experimental spectroscopic line positions. The model is shown to lead to reliable, compact and simple representations for the potential energy functions of these systems and could therefore be classified as a suitable and attractive model for direct-potential-fit analysis.

Overview of the GRC Stirling Convertor System Dynamic Model

NASA Technical Reports Server (NTRS)

Lewandowski, Edward J.; Regan, Timothy F.

2004-01-01

A Stirling Convertor System Dynamic Model has been developed at the Glenn Research Center for controls, dynamics, and systems development of free-piston convertor power systems. It models the Stirling cycle thermodynamics, heat flow, gas, mechanical, and mounting dynamics, the linear alternator, and the controller. The model's scope extends from the thermal energy input to thermal, mechanical dynamics, and electrical energy out, allowing one to study complex system interactions among subsystems. The model is a non-linear time-domain model containing sub-cycle dynamics, allowing it to simulate transient and dynamic phenomena that other models cannot. The model details and capability are discussed.

An Alternative Approach to the Extended Drude Model

NASA Astrophysics Data System (ADS)

Gantzler, N. J.; Dordevic, S. V.

2018-05-01

The original Drude model, proposed over a hundred years ago, is still used today for the analysis of optical properties of solids. Within this model, both the plasma frequency and quasiparticle scattering rate are constant, which makes the model rather inflexible. In order to circumvent this problem, the so-called extended Drude model was proposed, which allowed for the frequency dependence of both the quasiparticle scattering rate and the effective mass. In this work we will explore an alternative approach to the extended Drude model. Here, one also assumes that the quasiparticle scattering rate is frequency dependent; however, instead of the effective mass, the plasma frequency becomes frequency-dependent. This alternative model is applied to the high Tc superconductor Bi2Sr2CaCu2O8+δ (Bi2212) with Tc = 92 K, and the results are compared and contrasted with the ones obtained from the conventional extended Drude model. The results point to several advantages of this alternative approach to the extended Drude model.

Pitot pressure measurements in flow fields behind circular-arc nozzles with exhaust jets at subsonic free-stream Mach numbers. [langley 16 foot transonic tunnel

NASA Technical Reports Server (NTRS)

Mason, M. L.; Putnam, L. E.

1979-01-01

The flow field behind a circular arc nozzle with exhaust jet was studied at subsonic free stream Mach numbers. A conical probe was used to measure the pitot pressure in the jet and free stream regions. Pressure data were recorded for two nozzle configurations at nozzle pressure ratios of 2.0, 2.9, and 5.0. At each set of test conditions, the probe was traversed from the jet center line into the free stream region at seven data acquisition stations. The survey began at the nozzle exit and extended downstream at intervals. The pitot pressure data may be applied to the evaluation of computational flow field models, as illustrated by a comparison of the flow field data with results of inviscid jet plume theory.

On the Relations among Regular, Equal Unique Variances, and Image Factor Analysis Models.

ERIC Educational Resources Information Center

Hayashi, Kentaro; Bentler, Peter M.

2000-01-01

Investigated the conditions under which the matrix of factor loadings from the factor analysis model with equal unique variances will give a good approximation to the matrix of factor loadings from the regular factor analysis model. Extends the results to the image factor analysis model. Discusses implications for practice. (SLD)

Signature of hydrophobic hydration in a single polymer

PubMed Central

Li, Isaac T. S.; Walker, Gilbert C.

2011-01-01

Hydrophobicity underpins self-assembly in many natural and synthetic molecular and nanoscale systems. A signature of hydrophobicity is its temperature dependence. The first experimental evaluation of the temperature and size dependence of hydration free energy in a single hydrophobic polymer is reported, which tests key assumptions in models of hydrophobic interactions in protein folding. Herein, the hydration free energy required to extend three hydrophobic polymers with differently sized aromatic side chains was directly measured by single molecule force spectroscopy. The results are threefold. First, the hydration free energy per monomer is found to be strongly dependent on temperature and does not follow interfacial thermodynamics. Second, the temperature dependence profiles are distinct among the three hydrophobic polymers as a result of a hydrophobic size effect at the subnanometer scale. Third, the hydration free energy of a monomer on a macromolecule is different from a free monomer; corrections for the reduced hydration free energy due to hydrophobic interaction from neighboring units are required. PMID:21911397

Secondhand smoke in outdoor settings: smokers’ consumption, non-smokers’ perceptions, and attitudes towards smoke-free legislation in Spain

PubMed Central

Sureda, Xisca; Fernández, Esteve; Martínez-Sánchez, Jose M; Fu, Marcela; López, María J; Martínez, Cristina; Saltó, Esteve

2015-01-01

Objective To describe where smokers smoke outdoors, where non-smokers are exposed outdoors to secondhand smoke (SHS), and attitudes towards smoke-free outdoor areas after the implementation of national smoke-free legislation. Design This cross-sectional study was conducted between June 2011 and March 2012 (n=1307 participants). Setting Barcelona, Spain. Participants Representative, random sample of the adult (≥16 years) population. Primary and secondary outcomes Proportion of smoking and prevalence of exposure to SHS in the various settings according to type of enclosure. Percentages of support for outdoor smoke-free policies according to smoking status. Results Smokers reported smoking outdoors most in bars and restaurants (54.8%), followed by outdoor places at work (46.8%). According to non-smokers, outdoor SHS exposure was highest at home (42.5%) and in bars and restaurants (33.5%). Among non-smoking adult students, 90% claimed exposure to SHS on university campuses. There was great support for banning smoking in the majority of outdoor areas, which was stronger among non-smokers than smokers. Over 70% of participants supported smoke-free playgrounds, school and high school courtyards, and the grounds of healthcare centres. Conclusions Extending smoking bans to selected outdoor settings should be considered in further tobacco control interventions to protect non-smokers from SHS exposure and to establish a positive model for youth. The majority of public support for some outdoor smoke-free areas suggests that it is feasible to extend smoking bans to additional outdoor settings. PMID:25854974

Mean field analysis of algorithms for scale-free networks in molecular biology

PubMed Central

2017-01-01

The sampling of scale-free networks in Molecular Biology is usually achieved by growing networks from a seed using recursive algorithms with elementary moves which include the addition and deletion of nodes and bonds. These algorithms include the Barabási-Albert algorithm. Later algorithms, such as the Duplication-Divergence algorithm, the Solé algorithm and the iSite algorithm, were inspired by biological processes underlying the evolution of protein networks, and the networks they produce differ essentially from networks grown by the Barabási-Albert algorithm. In this paper the mean field analysis of these algorithms is reconsidered, and extended to variant and modified implementations of the algorithms. The degree sequences of scale-free networks decay according to a powerlaw distribution, namely P(k) ∼ k−γ, where γ is a scaling exponent. We derive mean field expressions for γ, and test these by numerical simulations. Generally, good agreement is obtained. We also found that some algorithms do not produce scale-free networks (for example some variant Barabási-Albert and Solé networks). PMID:29272285

Mean field analysis of algorithms for scale-free networks in molecular biology.

PubMed

Konini, S; Janse van Rensburg, E J

2017-01-01

The sampling of scale-free networks in Molecular Biology is usually achieved by growing networks from a seed using recursive algorithms with elementary moves which include the addition and deletion of nodes and bonds. These algorithms include the Barabási-Albert algorithm. Later algorithms, such as the Duplication-Divergence algorithm, the Solé algorithm and the iSite algorithm, were inspired by biological processes underlying the evolution of protein networks, and the networks they produce differ essentially from networks grown by the Barabási-Albert algorithm. In this paper the mean field analysis of these algorithms is reconsidered, and extended to variant and modified implementations of the algorithms. The degree sequences of scale-free networks decay according to a powerlaw distribution, namely P(k) ∼ k-γ, where γ is a scaling exponent. We derive mean field expressions for γ, and test these by numerical simulations. Generally, good agreement is obtained. We also found that some algorithms do not produce scale-free networks (for example some variant Barabási-Albert and Solé networks).

Initial Systematic Investigations of the Weakly Coupled Free Fermionic Heterotic String Landscape Statistics

NASA Astrophysics Data System (ADS)

Renner, Timothy

2011-12-01

A C++ framework was constructed with the explicit purpose of systematically generating string models using the Weakly Coupled Free Fermionic Heterotic String (WCFFHS) method. The software, optimized for speed, generality, and ease of use, has been used to conduct preliminary systematic investigations of WCFFHS vacua. Documentation for this framework is provided in the Appendix. After an introduction to theoretical and computational aspects of WCFFHS model building, a study of ten-dimensional WCFFHS models is presented. Degeneracies among equivalent expressions of each of the known models are investigated and classified. A study of more phenomenologically realistic four-dimensional models based on the well known "NAHE" set is then presented, with statistics being reported on gauge content, matter representations, and space-time supersymmetries. The final study is a parallel to the NAHE study in which a variation of the NAHE set is systematically extended and examined statistically. Special attention is paid to models with "mirroring"---identical observable and hidden sector gauge groups and matter representations.

Structural analysis of cylindrical thrust chambers, volume 1

NASA Technical Reports Server (NTRS)

Armstrong, W. H.

1979-01-01

Life predictions of regeneratively cooled rocket thrust chambers are normally derived from classical material fatigue principles. The failures observed in experimental thrust chambers do not appear to be due entirely to material fatigue. The chamber coolant walls in the failed areas exhibit progressive bulging and thinning during cyclic firings until the wall stress finally exceeds the material rupture stress and failure occurs. A preliminary analysis of an oxygen free high conductivity (OFHC) copper cylindrical thrust chamber demonstrated that the inclusion of cumulative cyclic plastic effects enables the observed coolant wall thinout to be predicted. The thinout curve constructed from the referent analysis of 10 firing cycles was extrapolated from the tenth cycle to the 200th cycle. The preliminary OFHC copper chamber 10-cycle analysis was extended so that the extrapolated thinout curve could be established by performing cyclic analysis of deformed configurations at 100 and 200 cycles. Thus the original range of extrapolation was reduced and the thinout curve was adjusted by using calculated thinout rates at 100 and 100 cycles. An analysis of the same underformed chamber model constructed of half-hard Amzirc to study the effect of material properties on the thinout curve is included.

Selfish mothers indeed! Resource-dependent conflict over extended parental care in free-ranging dogs

PubMed Central

2015-01-01

Parent–offspring conflict (POC) theory provides an interesting premise for understanding social dynamics in facultatively social species. In free-ranging dogs, mothers increase conflict over extended parental care with their pups beyond the weaning stage. In this study, we investigated whether resource quality affects POC in the dogs that typically live in a highly competitive environment as scavengers. We built a theoretical model to predict the alternative options available to the mother in the context of food sharing with her pups when protein-rich food (meat) is provided, as compared to carbohydrate-rich food (biscuits). We fit the mothers’ response from experimental data to the model and show that the mothers choose a selfish strategy, which can in turn ensure higher lifetime reproductive success, while depriving the current litter access to better resources. These results have interesting implications for understanding the social dynamics of the dogs, and the emergence of facultative sociality in a species that evolved from strongly social ancestors. We speculate that the tendency of increased conflict in resource-rich conditions might have driven the process of domestication in the ancestors of dogs which defected from their groups in favour of richer resources around human settlements. PMID:27019741

A Four–Component Model of Age–Related Memory Change

PubMed Central

Healey, M. Karl; Kahana, Michael J.

2015-01-01

We develop a novel, computationally explicit, theory of age–related memory change within the framework of the context maintenance and retrieval (CMR2) model of memory search. We introduce a set of benchmark findings from the free recall and recognition tasks that includes aspects of memory performance that show both age-related stability and decline. We test aging theories by lesioning the corresponding mechanisms in a model fit to younger adult free recall data. When effects are considered in isolation, many theories provide an adequate account, but when all effects are considered simultaneously, the existing theories fail. We develop a novel theory by fitting the full model (i.e., allowing all parameters to vary) to individual participants and comparing the distributions of parameter values for older and younger adults. This theory implicates four components: 1) the ability to sustain attention across an encoding episode, 2) the ability to retrieve contextual representations for use as retrieval cues, 3) the ability to monitor retrievals and reject intrusions, and 4) the level of noise in retrieval competitions. We extend CMR2 to simulate a recognition memory task using the same mechanisms the free recall model uses to reject intrusions. Without fitting any additional parameters, the four–component theory that accounts for age differences in free recall predicts the magnitude of age differences in recognition memory accuracy. Confirming a prediction of the model, free recall intrusion rates correlate positively with recognition false alarm rates. Thus we provide a four–component theory of a complex pattern of age differences across two key laboratory tasks. PMID:26501233

General order parameter based correlation analysis of protein backbone motions between experimental NMR relaxation measurements and molecular dynamics simulations

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

Liu, Qing; Shi, Chaowei; Yu, Lu

Internal backbone dynamic motions are essential for different protein functions and occur on a wide range of time scales, from femtoseconds to seconds. Molecular dynamic (MD) simulations and nuclear magnetic resonance (NMR) spin relaxation measurements are valuable tools to gain access to fast (nanosecond) internal motions. However, there exist few reports on correlation analysis between MD and NMR relaxation data. Here, backbone relaxation measurements of {sup 15}N-labeled SH3 (Src homology 3) domain proteins in aqueous buffer were used to generate general order parameters (S{sup 2}) using a model-free approach. Simultaneously, 80 ns MD simulations of SH3 domain proteins in amore » defined hydrated box at neutral pH were conducted and the general order parameters (S{sup 2}) were derived from the MD trajectory. Correlation analysis using the Gromos force field indicated that S{sup 2} values from NMR relaxation measurements and MD simulations were significantly different. MD simulations were performed on models with different charge states for three histidine residues, and with different water models, which were SPC (simple point charge) water model and SPC/E (extended simple point charge) water model. S{sup 2} parameters from MD simulations with charges for all three histidines and with the SPC/E water model correlated well with S{sup 2} calculated from the experimental NMR relaxation measurements, in a site-specific manner. - Highlights: • Correlation analysis between NMR relaxation measurements and MD simulations. • General order parameter (S{sup 2}) as common reference between the two methods. • Different protein dynamics with different Histidine charge states in neutral pH. • Different protein dynamics with different water models.« less

Estimating the free gas content in Baltic Sea sediments using compressional wave velocity from marine seismic data

NASA Astrophysics Data System (ADS)

Tóth, Zsuzsanna; Spiess, Volkhard; Mogollón, José M.; Jensen, Jørn Bo

2014-12-01

A 2-D high-resolution velocity field was obtained from marine seismic data to quantify free gas content in shallow muddy sediments at in situ pressure and temperature. The velocities were acquired applying Migration Velocity Analysis on prestack time-migrated data. Compressional wave velocities are highly sensitive to free gas as very small amounts of gas can cause a significant decrease in the medium velocity. The analyzed profile crosses a depression filled with organic-rich Holocene mud in the Bornholm Basin, Baltic Sea. The interval velocity field reveals two low-velocity patches, which extend from the reversed polarity reflections marking the top of the gassy sediment layer down to the base of the Holocene mud. Average interval velocities within the gassy mud are lower than the seafloor migration velocity by up to ˜500 m/s. This decrease, using a geoacoustic model, is caused by an average 0.046% gas volume fraction. The interval velocities in individual cells of the velocity field are reduced to ˜200 m/s predicting up to 3.4% gas content. The velocity field is limited in resolution due to velocity determination at and between reflections; however, together with the stratigraphic interpretation, geological units containing free gas could be identified. Shallow gas occurs vertically throughout most of the Holocene mud in the gassy area. Comparison with biogeochemical studies at other Baltic Sea sites suggests that the distribution of free gas is likely to be patchy in the sediment, but the gas concentration may peak below the sulfate-methane transition zone and gradually decrease below.

pyLIMA: An Open-source Package for Microlensing Modeling. I. Presentation of the Software and Analysis of Single-lens Models

NASA Astrophysics Data System (ADS)

Bachelet, E.; Norbury, M.; Bozza, V.; Street, R.

2017-11-01

Microlensing is a unique tool, capable of detecting the “cold” planets between ˜1 and 10 au from their host stars and even unbound “free-floating” planets. This regime has been poorly sampled to date owing to the limitations of alternative planet-finding methods, but a watershed in discoveries is anticipated in the near future thanks to the planned microlensing surveys of WFIRST-AFTA and Euclid's Extended Mission. Of the many challenges inherent in these missions, the modeling of microlensing events will be of primary importance, yet it is often time-consuming, complex, and perceived as a daunting barrier to participation in the field. The large scale of future survey data products will require thorough but efficient modeling software, but, unlike other areas of exoplanet research, microlensing currently lacks a publicly available, well-documented package to conduct this type of analysis. We present version 1.0 of the python Lightcurve Identification and Microlensing Analysis (pyLIMA). This software is written in Python and uses existing packages as much as possible to make it widely accessible. In this paper, we describe the overall architecture of the software and the core modules for modeling single-lens events. To verify the performance of this software, we use it to model both real data sets from events published in the literature and generated test data produced using pyLIMA's simulation module. The results demonstrate that pyLIMA is an efficient tool for microlensing modeling. We will expand pyLIMA to consider more complex phenomena in the following papers.

Modeling and Analysis of Geoelectric Fields: Extended Solar Shield

NASA Astrophysics Data System (ADS)

Ngwira, C. M.; Pulkkinen, A. A.

2016-12-01

In the NASA Applied Sciences Program Solar Shield project, an unprecedented first-principles-based system to forecast geomagnetically induced current (GIC) in high-voltage power transmission systems was developed. Rapid progress in the field of numerical physics-based space environment modeling has led to major developments over the past few years. In this study modeling and analysis of induced geoelectric fields is discussed. Specifically, we focus on the successful incorporation of 3-D EM transfer functions in the modeling of E-fields, and on the analysis of near real-time simulation outputs used in the Solar Shield forecast system. The extended Solar Shield is a collaborative project between DHS, NASA, NOAA, CUA and EPRI.

Free-Piston Stirling Machine for Extreme Temperatures

NASA Technical Reports Server (NTRS)

Wood, James Gary (Inventor)

2013-01-01

A free piston Stirling machine including a thermal buffer tube extending from the machine's expansion space and surrounded by its heat rejector and its regenerator, a displacer cylinder extending from the thermal buffer tube to the compression space and surrounded by the heat rejecting heat exchanger, and a displacer that reciprocates within an excursion limit that extends into the regenerator by no more than 20% of the length of the regenerator during normal operation and preferably within excursion limits that are substantially the length of the heat rejector.

Rapid acquisition and model-based analysis of cell-free transcription–translation reactions from nonmodel bacteria

PubMed Central

Wienecke, Sarah; Ishwarbhai, Alka; Tsipa, Argyro; Aw, Rochelle; Kylilis, Nicolas; Bell, David J.; McClymont, David W.; Jensen, Kirsten; Biedendieck, Rebekka

2018-01-01

Native cell-free transcription–translation systems offer a rapid route to characterize the regulatory elements (promoters, transcription factors) for gene expression from nonmodel microbial hosts, which can be difficult to assess through traditional in vivo approaches. One such host, Bacillus megaterium, is a giant Gram-positive bacterium with potential biotechnology applications, although many of its regulatory elements remain uncharacterized. Here, we have developed a rapid automated platform for measuring and modeling in vitro cell-free reactions and have applied this to B. megaterium to quantify a range of ribosome binding site variants and previously uncharacterized endogenous constitutive and inducible promoters. To provide quantitative models for cell-free systems, we have also applied a Bayesian approach to infer ordinary differential equation model parameters by simultaneously using time-course data from multiple experimental conditions. Using this modeling framework, we were able to infer previously unknown transcription factor binding affinities and quantify the sharing of cell-free transcription–translation resources (energy, ribosomes, RNA polymerases, nucleotides, and amino acids) using a promoter competition experiment. This allows insights into resource limiting-factors in batch cell-free synthesis mode. Our combined automated and modeling platform allows for the rapid acquisition and model-based analysis of cell-free transcription–translation data from uncharacterized microbial cell hosts, as well as resource competition within cell-free systems, which potentially can be applied to a range of cell-free synthetic biology and biotechnology applications. PMID:29666238

Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping

NASA Astrophysics Data System (ADS)

Henke, Paul S.; Mak, Chi H.

2014-08-01

The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg2+ that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure.

Free energy of RNA-counterion interactions in a tight-binding model computed by a discrete space mapping.

PubMed

Henke, Paul S; Mak, Chi H

2014-08-14

The thermodynamic stability of a folded RNA is intricately tied to the counterions and the free energy of this interaction must be accounted for in any realistic RNA simulations. Extending a tight-binding model published previously, in this paper we investigate the fundamental structure of charges arising from the interaction between small functional RNA molecules and divalent ions such as Mg(2+) that are especially conducive to stabilizing folded conformations. The characteristic nature of these charges is utilized to construct a discretely connected energy landscape that is then traversed via a novel application of a deterministic graph search technique. This search method can be incorporated into larger simulations of small RNA molecules and provides a fast and accurate way to calculate the free energy arising from the interactions between an RNA and divalent counterions. The utility of this algorithm is demonstrated within a fully atomistic Monte Carlo simulation of the P4-P6 domain of the Tetrahymena group I intron, in which it is shown that the counterion-mediated free energy conclusively directs folding into a compact structure.

Simplified models for displaced dark matter signatures

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

Buchmueller, Oliver; De Roeck, Albert; Hahn, Kristian

We propose a systematic programme to search for long-lived neutral particle signatures through a minimal set of displaced =E T searches (dMETs). Here, our approach is to extend the well-established dark matter simpli ed models to include displaced vertices. The dark matter simplified models are used to describe the primary production vertex. A displaced secondary vertex, characterised by the mass of the long-lived particle and its lifetime, is added for the displaced signature. We show how these models can be motivated by, and mapped onto, complete models such as gauge-mediated SUSY breaking and models of neutral naturalness. We also outlinemore » how this approach may be used to extend other simplified models to incorporate displaced signatures and to characterise searches for longlived charged particles. Displaced vertices are a striking signature which is often virtually background free, and thus provide an excellent target for the high-luminosity run of the Large Hadron Collider. The proposed models and searches provide a first step towards a systematic broadening of the displaced dark matter search programme.« less

Simplified models for displaced dark matter signatures

DOE PAGES

Buchmueller, Oliver; De Roeck, Albert; Hahn, Kristian; ...

2017-09-18

We propose a systematic programme to search for long-lived neutral particle signatures through a minimal set of displaced =E T searches (dMETs). Here, our approach is to extend the well-established dark matter simpli ed models to include displaced vertices. The dark matter simplified models are used to describe the primary production vertex. A displaced secondary vertex, characterised by the mass of the long-lived particle and its lifetime, is added for the displaced signature. We show how these models can be motivated by, and mapped onto, complete models such as gauge-mediated SUSY breaking and models of neutral naturalness. We also outlinemore » how this approach may be used to extend other simplified models to incorporate displaced signatures and to characterise searches for longlived charged particles. Displaced vertices are a striking signature which is often virtually background free, and thus provide an excellent target for the high-luminosity run of the Large Hadron Collider. The proposed models and searches provide a first step towards a systematic broadening of the displaced dark matter search programme.« less

Post-thaw survival and longevity of bull spermatozoa frozen with an egg yolk-based or two egg yolk-free extenders after an equilibration period of 18 h.

PubMed

Muiño, R; Fernández, M; Peña, A I

2007-06-01

The aim of the present study was to determine the suitability of using two egg yolk-free commercial extenders, Andromed and Biociphos Plus as compared with the Tris-egg yolk based diluent Biladyl, for the cryopreservation of bull spermatozoa when the freezing protocol involved holding the extended semen at 4 degrees C for 18 h before the freezing. Six ejaculates from each of 10 Holstein bulls were collected by using artificial vagina. The ejaculates were evaluated for volume, sperm concentration and motility, divided in to three equal volumes, and diluted, respectively, with the three extenders as specified above. Extended semen was equilibrated for 18 h at 4 degrees C and frozen in 0.25-ml straws. After thawing, 100-mul aliquots of semen were labelled with SYBR-14, PI and PE-PNA (Phycoerythrin-conjugated Peanut agglutinin) and analysed by flow cytometry at 0, 3, 6 and 9 h after incubation at 37 degrees C. A General Lineal Model procedure for repeated measures was used to determine the effects of extender, bull, replicate and the interaction between them, on sperm viability and acrosomal integrity. Semen samples frozen with Biladyl showed higher (p < 0.001) sperm survival after 0 h (47.9%) and 9 h (30.3%) of incubation than those frozen with Andromed (38.5% and 17.3%, after 0 and 9 h respectively) or Biociphos Plus (34.9% and 21.6%, after 0 and 9 h respectively). The bull and replicate had significant effects (p < 0.001) on both sperm viability and acrosomal integrity, but the interactions between bull and extender and between replicate and extender were not significant. It was concluded that, when holding the semen overnight before freezing, the use of Biladyl results in higher sperm survival and longevity than the use of Andromed or Biociphos Plus.

Gene regulatory networks: a coarse-grained, equation-free approach to multiscale computation.

PubMed

Erban, Radek; Kevrekidis, Ioannis G; Adalsteinsson, David; Elston, Timothy C

2006-02-28

We present computer-assisted methods for analyzing stochastic models of gene regulatory networks. The main idea that underlies this equation-free analysis is the design and execution of appropriately initialized short bursts of stochastic simulations; the results of these are processed to estimate coarse-grained quantities of interest, such as mesoscopic transport coefficients. In particular, using a simple model of a genetic toggle switch, we illustrate the computation of an effective free energy Phi and of a state-dependent effective diffusion coefficient D that characterize an unavailable effective Fokker-Planck equation. Additionally we illustrate the linking of equation-free techniques with continuation methods for performing a form of stochastic "bifurcation analysis"; estimation of mean switching times in the case of a bistable switch is also implemented in this equation-free context. The accuracy of our methods is tested by direct comparison with long-time stochastic simulations. This type of equation-free analysis appears to be a promising approach to computing features of the long-time, coarse-grained behavior of certain classes of complex stochastic models of gene regulatory networks, circumventing the need for long Monte Carlo simulations.

Analysis and optimization of cyclic methods in orbit computation

NASA Technical Reports Server (NTRS)

Pierce, S.

1973-01-01

The mathematical analysis and computation of the K=3, order 4; K=4, order 6; and K=5, order 7 cyclic methods and the K=5, order 6 Cowell method and some results of optimizing the 3 backpoint cyclic multistep methods for solving ordinary differential equations are presented. Cyclic methods have the advantage over traditional methods of having higher order for a given number of backpoints while at the same time having more free parameters. After considering several error sources the primary source for the cyclic methods has been isolated. The free parameters for three backpoint methods were used to minimize the effects of some of these error sources. They now yield more accuracy with the same computing time as Cowell's method on selected problems. This work is being extended to the five backpoint methods. The analysis and optimization are more difficult here since the matrices are larger and the dimension of the optimizing space is larger. Indications are that the primary error source can be reduced. This will still leave several parameters free to minimize other sources.

Risky forward interest rates and swaptions: Quantum finance model and empirical results

NASA Astrophysics Data System (ADS)

Baaquie, Belal Ehsan; Yu, Miao; Bhanap, Jitendra

2018-02-01

Risk free forward interest rates (Diebold and Li, 2006 [1]; Jamshidian, 1991 [2 ]) - and their realization by US Treasury bonds as the leading exemplar - have been studied extensively. In Baaquie (2010), models of risk free bonds and their forward interest rates based on the quantum field theoretic formulation of the risk free forward interest rates have been discussed, including the empirical evidence supporting these models. The quantum finance formulation of risk free forward interest rates is extended to the case of risky forward interest rates. The examples of the Singapore and Malaysian forward interest rates are used as specific cases. The main feature of the quantum finance model is that the risky forward interest rates are modeled both a) as a stand-alone case as well as b) being driven by the US forward interest rates plus a spread - having its own term structure -above the US forward interest rates. Both the US forward interest rates and the term structure for the spread are modeled by a two dimensional Euclidean quantum field. As a precursor to the evaluation of put option of the Singapore coupon bond, the quantum finance model for swaptions is tested using empirical study of swaptions for the US Dollar -showing that the model is quite accurate. A prediction for the market price of the put option for the Singapore coupon bonds is obtained. The quantum finance model is generalized to study the Malaysian case and the Malaysian forward interest rates are shown to have anomalies absent for the US and Singapore case. The model's prediction for a Malaysian interest rate swap is obtained.

Laser Induced Aluminum Surface Breakdown Model

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Liu, Jiwen; Zhang, Sijun; Wang, Ten-See (Technical Monitor)

2002-01-01

Laser powered propulsion systems involve complex fluid dynamics, thermodynamics and radiative transfer processes. Based on an unstructured grid, pressure-based computational aerothermodynamics; platform, several sub-models describing such underlying physics as laser ray tracing and focusing, thermal non-equilibrium, plasma radiation and air spark ignition have been developed. This proposed work shall extend the numerical platform and existing sub-models to include the aluminum wall surface Inverse Bremsstrahlung (IB) effect from which surface ablation and free-electron generation can be initiated without relying on the air spark ignition sub-model. The following tasks will be performed to accomplish the research objectives.

Resonance and streaming of armored microbubbles

NASA Astrophysics Data System (ADS)

Spelman, Tamsin; Bertin, Nicolas; Stephen, Olivier; Marmottant, Philippe; Lauga, Eric

2015-11-01

A new experimental technique involves building a hollow capsule which partially encompasses a microbubble, creating an ``armored microbubble'' with long lifespan. Under acoustic actuation, such bubble produces net streaming flows. In order to theoretically model the induced flow, we first extend classical models of free bubbles to describe the streaming flow around a spherical body for any known axisymmetric shape oscillation. A potential flow model is then employed to determine the resonance modes of the armored microbubble. We finally use a more detailed viscous model to calculate the surface shape oscillations at the experimental driving frequency, and from this we predict the generated streaming flows.

In Vivo and In Situ Detection of Macromolecular Free Radicals Using Immuno-Spin Trapping and Molecular Magnetic Resonance Imaging.

PubMed

Towner, Rheal A; Smith, Nataliya

2018-05-20

In vivo free radical imaging in preclinical models of disease has become a reality. Free radicals have traditionally been characterized by electron spin resonance (ESR) or electron paramagnetic resonance (EPR) spectroscopy coupled with spin trapping. The disadvantage of the ESR/EPR approach is that spin adducts are short-lived due to biological reductive and/or oxidative processes. Immuno-spin trapping (IST) involves the use of an antibody that recognizes macromolecular 5,5-dimethyl-pyrroline-N-oxide (DMPO) spin adducts (anti-DMPO antibody), regardless of the oxidative/reductive state of trapped radical adducts. Recent Advances: The IST approach has been extended to an in vivo application that combines IST with molecular magnetic resonance imaging (mMRI). This combined IST-mMRI approach involves the use of a spin-trapping agent, DMPO, to trap free radicals in disease models, and administration of an mMRI probe, an anti-DMPO probe, which combines an antibody against DMPO-radical adducts and an MRI contrast agent, resulting in targeted free radical adduct detection. The combined IST-mMRI approach has been used in several rodent disease models, including diabetes, amyotrophic lateral sclerosis (ALS), gliomas, and septic encephalopathy. The advantage of this approach is that heterogeneous levels of trapped free radicals can be detected directly in vivo and in situ to pin point where free radicals are formed in different tissues. The approach can also be used to assess therapeutic agents that are either free radical scavengers or generate free radicals. Smaller probe constructs and radical identification approaches are being considered. The focus of this review is on the different applications that have been studied, advantages and limitations, and future directions. Antioxid. Redox Signal. 28, 1404-1415.

Nucleic Acid Detection Methods

DOEpatents

Smith, Cassandra L.; Yaar, Ron; Szafranski, Przemyslaw; Cantor, Charles R.

1998-05-19

The invention relates to methods for rapidly determining the sequence and/or length a target sequence. The target sequence may be a series of known or unknown repeat sequences which are hybridized to an array of probes. The hybridized array is digested with a single-strand nuclease and free 3'-hydroxyl groups extended with a nucleic acid polymerase. Nuclease cleaved heteroduplexes can be easily distinguish from nuclease uncleaved heteroduplexes by differential labeling. Probes and target can be differentially labeled with detectable labels. Matched target can be detected by cleaving resulting loops from the hybridized target and creating free 3-hydroxyl groups. These groups are recognized and extended by polymerases added into the reaction system which also adds or releases one label into solution. Analysis of the resulting products using either solid phase or solution. These methods can be used to detect characteristic nucleic acid sequences, to determine target sequence and to screen for genetic defects and disorders. Assays can be conducted on solid surfaces allowing for multiple reactions to be conducted in parallel and, if desired, automated.

Multi-stage Vector-Borne Zoonoses Models: A Global Analysis.

PubMed

Bichara, Derdei; Iggidr, Abderrahman; Smith, Laura

2018-04-25

A class of models that describes the interactions between multiple host species and an arthropod vector is formulated and its dynamics investigated. A host-vector disease model where the host's infection is structured into n stages is formulated and a complete global dynamics analysis is provided. The basic reproduction number acts as a sharp threshold, that is, the disease-free equilibrium is globally asymptotically stable (GAS) whenever [Formula: see text] and that a unique interior endemic equilibrium exists and is GAS if [Formula: see text]. We proceed to extend this model with m host species, capturing a class of zoonoses where the cross-species bridge is an arthropod vector. The basic reproduction number of the multi-host-vector, [Formula: see text], is derived and shown to be the sum of basic reproduction numbers of the model when each host is isolated with an arthropod vector. It is shown that the disease will persist in all hosts as long as it persists in one host. Moreover, the overall basic reproduction number increases with respect to the host and that bringing the basic reproduction number of each isolated host below unity in each host is not sufficient to eradicate the disease in all hosts. This is a type of "amplification effect," that is, for the considered vector-borne zoonoses, the increase in host diversity increases the basic reproduction number and therefore the disease burden.

Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules

NASA Astrophysics Data System (ADS)

Chung, Kee-Choo; Park, Hwangseo

2016-11-01

The performance of the extended solvent-contact model has been addressed in the SAMPL5 blind prediction challenge for distribution coefficient (LogD) of drug-like molecules with respect to the cyclohexane/water partitioning system. All the atomic parameters defined for 41 atom types in the solvation free energy function were optimized by operating a standard genetic algorithm with respect to water and cyclohexane solvents. In the parameterizations for cyclohexane, the experimental solvation free energy (Δ G sol ) data of 15 molecules for 1-octanol were combined with those of 77 molecules for cyclohexane to construct a training set because Δ G sol values of the former were unavailable for cyclohexane in publicly accessible databases. Using this hybrid training set, we established the LogD prediction model with the correlation coefficient ( R), average error (AE), and root mean square error (RMSE) of 0.55, 1.53, and 3.03, respectively, for the comparison of experimental and computational results for 53 SAMPL5 molecules. The modest accuracy in LogD prediction could be attributed to the incomplete optimization of atomic solvation parameters for cyclohexane. With respect to 31 SAMPL5 molecules containing the atom types for which experimental reference data for Δ G sol were available for both water and cyclohexane, the accuracy in LogD prediction increased remarkably with the R, AE, and RMSE values of 0.82, 0.89, and 1.60, respectively. This significant enhancement in performance stemmed from the better optimization of atomic solvation parameters by limiting the element of training set to the molecules with experimental Δ G sol data for cyclohexane. Due to the simplicity in model building and to low computational cost for parameterizations, the extended solvent-contact model is anticipated to serve as a valuable computational tool for LogD prediction upon the enrichment of experimental Δ G sol data for organic solvents.

Potential use of combining the diffusion equation with the free Shrödinger equation to improve the Optical Coherence Tomography image analysis

NASA Astrophysics Data System (ADS)

Cabrera Fernandez, Delia; Salinas, Harry M.; Somfai, Gabor; Puliafito, Carmen A.

2006-03-01

Optical coherence tomography (OCT) is a rapidly emerging medical imaging technology. In ophthalmology, OCT is a powerful tool because it enables visualization of the cross sectional structure of the retina and anterior eye with higher resolutions than any other non-invasive imaging modality. Furthermore, OCT image information can be quantitatively analyzed, enabling objective assessment of features such as macular edema and diabetes retinopathy. We present specific improvements in the quantitative analysis of the OCT system, by combining the diffusion equation with the free Shrödinger equation. In such formulation, important features of the image can be extracted by extending the analysis from the real axis to the complex domain. Experimental results indicate that our proposed novel approach has good performance in speckle noise removal, enhancement and segmentation of the various cellular layers of the retina using the OCT system.

Fluorescence Competition Assay Measurements of Free Energy Changes for RNA Pseudoknots†

PubMed Central

2009-01-01

RNA pseudoknots have important functions, and thermodynamic stability is a key to predicting pseudoknots in RNA sequences and to understanding their functions. Traditional methods, such as UV melting and differential scanning calorimetry, for measuring RNA thermodynamics are restricted to temperature ranges around the melting temperature for a pseudoknot. Here, we report RNA pseudoknot free energy changes at 37 °C measured by fluorescence competition assays. Sequence-dependent studies for the loop 1−stem 2 region reveal (1) the individual nearest-neighbor hydrogen bonding (INN-HB) model provides a reasonable estimate for the free energy change when a Watson−Crick base pair in stem 2 is changed, (2) the loop entropy can be estimated by a statistical polymer model, although some penalty for certain loop sequences is necessary, and (3) tertiary interactions can significantly stabilize pseudoknots and extending the length of stem 2 may alter tertiary interactions such that the INN-HB model does not predict the net effect of adding a base pair. The results can inform writing of algorithms for predicting and/or designing RNA secondary structures. PMID:19921809

Covariance-based synaptic plasticity in an attractor network model accounts for fast adaptation in free operant learning.

PubMed

Neiman, Tal; Loewenstein, Yonatan

2013-01-23

In free operant experiments, subjects alternate at will between targets that yield rewards stochastically. Behavior in these experiments is typically characterized by (1) an exponential distribution of stay durations, (2) matching of the relative time spent at a target to its relative share of the total number of rewards, and (3) adaptation after a change in the reward rates that can be very fast. The neural mechanism underlying these regularities is largely unknown. Moreover, current decision-making neural network models typically aim at explaining behavior in discrete-time experiments in which a single decision is made once in every trial, making these models hard to extend to the more natural case of free operant decisions. Here we show that a model based on attractor dynamics, in which transitions are induced by noise and preference is formed via covariance-based synaptic plasticity, can account for the characteristics of behavior in free operant experiments. We compare a specific instance of such a model, in which two recurrently excited populations of neurons compete for higher activity, to the behavior of rats responding on two levers for rewarding brain stimulation on a concurrent variable interval reward schedule (Gallistel et al., 2001). We show that the model is consistent with the rats' behavior, and in particular, with the observed fast adaptation to matching behavior. Further, we show that the neural model can be reduced to a behavioral model, and we use this model to deduce a novel "conservation law," which is consistent with the behavior of the rats.

Predictors of quality of life: A quantitative investigation of the stress-coping model in children with asthma

PubMed Central

Peeters, Yvette; Boersma, Sandra N; Koopman, Hendrik M

2008-01-01

Background Aim of this study is to further explore predictors of health related quality of life in children with asthma using factors derived from to the extended stress-coping model. While the stress-coping model has often been used as a frame of reference in studying health related quality of life in chronic illness, few have actually tested the model in children with asthma. Method In this survey study data were obtained by means of self-report questionnaires from seventy-eight children with asthma and their parents. Based on data derived from these questionnaires the constructs of the extended stress-coping model were assessed, using regression analysis and path analysis. Results The results of both regression analysis and path analysis reveal tentative support for the proposed relationships between predictors and health related quality of life in the stress-coping model. Moreover, as indicated in the stress-coping model, HRQoL is only directly predicted by coping. Both coping strategies 'emotional reaction' (significantly) and 'avoidance' are directly related to HRQoL. Conclusion In children with asthma, the extended stress-coping model appears to be a useful theoretical framework for understanding the impact of the illness on their quality of life. Consequently, the factors suggested by this model should be taken into account when designing optimal psychosocial-care interventions. PMID:18366753

Characterization of the Acoustic Radiation Properties of Laminated and Sandwich Composite Panels in Thermal Environment

NASA Astrophysics Data System (ADS)

Sharma, Nitin; Ranjan Mahapatra, Trupti; Panda, Subrata Kumar; Sahu, Pruthwiraj

2018-03-01

In this article, the acoustic radiation characteristics of laminated and sandwich composite spherical panels subjected to harmonic point excitation under thermal environment are investigated. The finite element (FE) simulation model of the vibrating panel structure is developed in ANSYS using ANSYS parametric design language (APDL) code. Initially, the critical buckling temperatures of the considered structures are obtained and the temperature loads are assorted accordingly. Then, the modal analysis of the thermally stressed panels is performed and the thermo-elastic free vibration responses so obtained are validated with the benchmark solutions. Subsequently, an indirect boundary element (BE) method is utilized to conduct a coupled FE-BE analysis to compute the sound radiation properties of panel structure. The agreement of the present sound power responses with the existing results available in the published literature establishes the validity of the proposed scheme. Finally, the current standardised scheme is extended to solve several numerical examples to bring out the influence of various parameters on the thermo-acoustic characteristics of laminated composite panels.

Spring back of infinite honeycomb sheets beyond plastic deformation

NASA Astrophysics Data System (ADS)

Bonfanti, A.; Bhaskar, A.

2015-02-01

Cellular structures are promising for applications where high stiffness and strength are required with the minimal use of material. They are often used in applications where the plastic deformation plays an important role, such as those involving crashworthiness, energy absorption, and stents. The elastic analysis of a honeycomb sheet has been carried out in the past [1]. The present analysis extends this classical work in the elasto-plastic regime. Recoil analysis due to elastic recovery is absent from the published literature. This work aims to develop an analytical model to calculate the spring back for a simplified case, that of an infinite honeycomb sheet. An elastic-perfectly plastic material model is assumed. The recoil for a clamped beam with a load and moment applied at the free edge is analytically calculated first. This is carried out by relating the stress distribution of the cross section to the final deformed shape. The part corresponding to the elastic contribution is subsequently subtracted in order to obtain the final configuration after the external load is removed. This simple elasto-plastic analysis is then incorporated into the analysis of an infinite sheet made of uniform hexagonal cells. The translational symmetry of the lattice is exploited along with the analysis of a beam under tip loading through to plastic stage and recoil. The final shape of the struts upon the removal of the remote stress is completely determined by the plastic deformation which cannot be recovered. The expression for the beam thus obtained is then used to build an analytical model for an infinite honeycomb sheet loaded in both directions.

Singularity-free solutions for anisotropic charged fluids with Chaplygin equation of state

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

Rahaman, Farook; Ray, Saibal; Jafry, Abdul Kayum

2010-11-15

We extend the Krori-Barua analysis of the static, spherically symmetric, Einstein-Maxwell field equations and consider charged fluid sources with anisotropic stresses. The inclusion of a new variable (tangential pressure) allows the use of a nonlinear, Chaplygin-type equation of state with coefficients fixed by the matching conditions at the boundary of the source. Some physical features are briefly discussed.

Modeling Reconnection-Driven Solar Polar Jets with Gravity and Wind

NASA Astrophysics Data System (ADS)

Karpen, Judith T.; DeVore, C. R.; Antiochos, S. K.

2013-07-01

Solar polar jets are dynamic, narrow, radially extended structures observed in EUV emission. They have been found to originate within the open magnetic field of coronal holes in “anemone” regions, which are generally accepted to be intrusions of opposite polarity. The associated embedded-dipole topology consists of a spine line emanating from a null point atop a dome-shaped fan surface. Previous work (Pariat et al. 2009, 2010) has validated the idea that magnetic free energy stored on twisted closed field lines within the fan surface can be released explosively by the onset of fast reconnection between the highly stressed closed field inside the null and the unstressed open field outside (Antiochos 1996). The simulations showed that a dense jet comprising a nonlinear, torsional Alfven wave is ejected into the outer corona on the newly reconnected open field lines. While proving the principle of the basic model, those simulations neglected the important effects of gravity, the solar wind, and an expanding spherical geometry. We introduce those additional physical processes in new simulations of reconnection-driven jets, to determine whether the model remains robust in the resulting more realistic setting, and to begin establishing the signatures of the jets in the inner heliosphere for comparison with observations. Initial results demonstrate explosive energy release and a jet in the low corona very much like that in the earlier Cartesian, gravity-free, static-atmosphere runs. We report our analysis of the results, their comparison with previous work, and their implications for observations. This work was supported by NASA’s LWS TR&T program.Abstract (2,250 Maximum Characters): Solar polar jets are dynamic, narrow, radially extended structures observed in EUV emission. They have been found to originate within the open magnetic field of coronal holes in “anemone” regions, which are generally accepted to be intrusions of opposite polarity. The associated embedded-dipole topology consists of a spine line emanating from a null point atop a dome-shaped fan surface. Previous work (Pariat et al. 2009, 2010) has validated the idea that magnetic free energy stored on twisted closed field lines within the fan surface can be released explosively by the onset of fast reconnection between the highly stressed closed field inside the null and the unstressed open field outside (Antiochos 1996). The simulations showed that a dense jet comprising a nonlinear, torsional Alfven wave is ejected into the outer corona on the newly reconnected open field lines. While proving the principle of the basic model, those simulations neglected the important effects of gravity, the solar wind, and an expanding spherical geometry. We introduce those additional physical processes in new simulations of reconnection-driven jets, to determine whether the model remains robust in the resulting more realistic setting, and to begin establishing the signatures of the jets in the inner heliosphere for comparison with observations. Initial results demonstrate explosive energy release and a jet in the low corona very much like that in the earlier Cartesian, gravity-free, static-atmosphere runs. We report our analysis of the results, their comparison with previous work, and their implications for observations. This work was supported by NASA’s LWS TR&T program.

Long-term oncological results of treatment for high-risk prostate cancer using radical prostatectomy in a cancer hospital.

PubMed

Rubio-Briones, J; Ramírez-Backhaus, M; Gómez-Ferrer, A; Mir, C; Domínguez-Escrig, J; Collado, A; Iborra, I; Casanova, J; Solsona, E; Mascarós, J M; Calatrava, A

2018-04-06

To analyse the most relevant oncologic results of treatment using radical prostatectomy (RP) for high-risk prostate cancer (HRPC) in a specialist cancer hospital. A descriptive retrospective study of RP was conducted at our centre from 1986 to 2017 on HRPC whose primary objective was to determine overall survival (OS) and cancer-specific survival (CSS). The study's secondary objectives were to determine biochemical progression-free survival (BPFS), metastasis-free survival (MFS), rescue therapy-free survival (RTFS), hormone therapy-free survival (HTFS) and the development of castration-resistant prostate cancer. We performed a Cox regression analysis to establish predictive models and to better understand the weight of each variable that defines high risk. A total of 2093 RPs were performed, 480 (22.9%) of which were for HRPC. The median follow-up for the overall series was 79.57 months (P 25-75 37.92-135.16). Lymphadenectomy was not performed in 6.5% of the cases. The lymphadenectomy was of the obturator type in 51.2% of the cases and extended in 42.3%. Overall survival at 5, 10 and 15 years was 89.8% (95% CI 86.7-92.9%), 73.3% (95% CI 68-78.6%) and 51.4% (95% CI 43.8-59%), respectively. CSS at 5, 10 and 15 years was 94.8% (95% CI 92.4-97.2%), 84.0% (95% CI 79.3-88.7%) and 75.5% (95% CI 68.8-82.2%), respectively. MFS at 5, 10 and 15 years was 87.4% (95% CI 84.1-90.7%), 72.2% (95% CI 66.7-77.7%) and 61.7% (95% CI 54.3-69.1%), respectively. A total of 120 patients of 477 analysed (25.1%) required rescue radiation therapy, and 293/477 never required hormone therapy (61.4%). Of the 93 pN1 patients, 33 (35.5%) did not require hormone therapy. The time from RP to biochemical progression was the variable with the greatest prognostic weight for MFS, CSS and overall survival. RP plus extended lymphadenectomy should be the first therapeutic manoeuvre when feasible within a multimodal strategy. A longer follow-up of the series is needed to validate the hypothesis of better oncologic results based on the earlier implementation of rescue radiation therapy, extended lymphadenectomy and drugs that prolong survival in the CRPC phase. Copyright © 2018 AEU. Publicado por Elsevier España, S.L.U. All rights reserved.

A free boundary approach to the Rosensweig instability of ferrofluids

NASA Astrophysics Data System (ADS)

Parini, Enea; Stylianou, Athanasios

2018-04-01

We establish the existence of saddle points for a free boundary problem describing the two-dimensional free surface of a ferrofluid undergoing normal field instability. The starting point is the ferrohydrostatic equations for the magnetic potentials in the ferrofluid and air, and the function describing their interface. These constitute the strong form for the Euler-Lagrange equations of a convex-concave functional, which we extend to include interfaces that are not necessarily graphs of functions. Saddle points are then found by iterating the direct method of the calculus of variations and applying classical results of convex analysis. For the existence part, we assume a general nonlinear magnetization law; for a linear law, we also show, via convex duality, that the saddle point is a constrained minimizer of the relevant energy functional.

Binding free energy analysis of protein-protein docking model structures by evERdock.

PubMed

Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

2018-03-14

To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

Binding free energy analysis of protein-protein docking model structures by evERdock

NASA Astrophysics Data System (ADS)

Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

2018-03-01

To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

Free-energy analysis of spin models on hyperbolic lattice geometries.

PubMed

Serina, Marcel; Genzor, Jozef; Lee, Yoju; Gendiar, Andrej

2016-04-01

We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy normalized per lattice site of various multistate spin models in the thermal equilibrium on distinct non-Euclidean surface lattices of the infinite sizes. Whereas the free energy is calculated numerically by means of the corner transfer matrix renormalization group algorithm, the radius of curvature has an analytic expression. Two tasks are considered in this work. First, we search for such a lattice geometry, which minimizes the free energy per site. We conjecture that the only Euclidean flat geometry results in the minimal free energy per site regardless of the spin model. Second, the relations among the free energy, the radius of curvature, and the phase transition temperatures are analyzed. We found out that both the free energy and the phase transition temperature inherit the structure of the lattice geometry and asymptotically approach the profile of the Gaussian radius of curvature. This achievement opens new perspectives in the AdS-CFT correspondence theories.

Weak data do not make a free lunch, only a cheap meal

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

Luo, Zhipu; Rajashankar, Kanagalaghatta; Dauter, Zbigniew, E-mail: dauter@anl.gov

2014-02-01

Refinement and analysis of four structures with various data resolution cutoffs suggests that at present there are no reliable criteria for judging the diffraction data resolution limit and the condition I/σ(I) = 2.0 is reasonable. However, extending the limit by about 0.2 Å beyond the resolution defined by this threshold does not deteriorate the quality of refined structures and in some cases may be beneficial. Four data sets were processed at resolutions significantly exceeding the criteria traditionally used for estimating the diffraction data resolution limit. The analysis of these data and the corresponding model-quality indicators suggests that the criteria ofmore » resolution limits widely adopted in the past may be somewhat conservative. Various parameters, such as R{sub merge} and I/σ(I), optical resolution and the correlation coefficients CC{sub 1/2} and CC*, can be used for judging the internal data quality, whereas the reliability factors R and R{sub free} as well as the maximum-likelihood target values and real-space map correlation coefficients can be used to estimate the agreement between the data and the refined model. However, none of these criteria provide a reliable estimate of the data resolution cutoff limit. The analysis suggests that extension of the maximum resolution by about 0.2 Å beyond the currently adopted limit where the I/σ(I) value drops to 2.0 does not degrade the quality of the refined structural models, but may sometimes be advantageous. Such an extension may be particularly beneficial for significantly anisotropic diffraction. Extension of the maximum resolution at the stage of data collection and structure refinement is cheap in terms of the required effort and is definitely more advisable than accepting a too conservative resolution cutoff, which is unfortunately quite frequent among the crystal structures deposited in the Protein Data Bank.« less

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies.

PubMed

De Moor, Bart A; Ghysels, An; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

2011-04-12

An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of n-octane and isobutene in H-ZSM-22 and H-FAU using periodic DFT calculations employing the Vienna Ab Initio Simulation Package. Physisorption and chemisorption entropies resulting from partial Hessian vibrational analysis (PHVA) differ at most 10 J mol(-1) K(-1) from those resulting from full Hessian vibrational analysis, even for PHVA schemes in which only a very limited number of atoms are considered free. To acquire a well-conditioned Hessian, much tighter optimization criteria than commonly used for electronic energy calculations in zeolites are required, i.e., at least an energy cutoff of 400 eV, maximum force of 0.02 eV/Å, and self-consistent field loop convergence criteria of 10(-8) eV. For loosely bonded complexes the mobile adsorbate method is applied, in which frequency contributions originating from translational or rotational motions of the adsorbate are removed from the total partition function and replaced by free translational and/or rotational contributions. The frequencies corresponding with these translational and rotational modes can be selected unambiguously based on a mobile block Hessian-PHVA calculation, allowing the prediction of physisorption entropies within an accuracy of 10-15 J mol(-1) K(-1) as compared to experimental values. The approach presented in this study is useful for studies on other extended catalytic systems.

Spin waves, vortices, fermions, and duality in the Ising and Baxter models

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

Ogilvie, M.C.

1981-10-15

Field-theoretic methods are applied to a number of two-dimensional lattice models with Abelian symmetry groups. It is shown, using a vortex+spin-wave decomposition, that the Z/sub p/-Villain models are related to a class of continuum field theories with analogous duality properties. Fermion operators for these field theories are discussed. In the case of the Ising model, the vortices and spin-waves conspire to produce a free, massive Majorana field theory in the continuum limit. The continuum limit of the Baxter model is also studied, and the recent results of Kadanoff and Brown are rederived and extended.

Particle-laden swirling free jets: Measurements and predictions

NASA Technical Reports Server (NTRS)

Bulzan, D. L.; Shuen, J.-S.; Faeth, G. M.

1987-01-01

A theoretical and experimental investigation of single-phase and particle-laden weakly swirling jets was conducted. The jets were injected vertically downward from a 19 mm diameter tube with swirl numbers ranging from 0 to 0.33. The particle-laden jets had a single loading ratio (0.2) with particles having a SMD of 39 microns. Mean and fluctuating properties of both phases were measured using nonintrusive laser based methods while particle mass flux was measured using an isokinetic sampling probe. The continuous phase was analyzed using both a baseline kappa-epsilon turbulence model and an extended version with modifications based on the flux Richardson number to account for effects of streamline curvature. To highlight effects of interphase transport rates and particle/turbulence interactions, effects of the particles were analyzed as follows: (1) locally homogeneous flow (LHF) analysis, where interphase transport rates are assumed to be infinitely fast; (2) deterministic separated flow (DSF) analysis, where finite interphase transport rates are considered but particle/turbulence interactions are ignored; and (3) stochastic separated flow (SSF) analysis, where both effects are considered using random-walk computations.

Background-free beta-decay half-life measurements by in-trap decay and high-resolution MR-ToF mass analysis

NASA Astrophysics Data System (ADS)

Wolf, R. N.; Atanasov, D.; Blaum, K.; Kreim, S.; Lunney, D.; Manea, V.; Rosenbusch, M.; Schweikhard, L.; Welker, A.; Wienholtz, F.; Zuber, K.

2016-06-01

In-trap decay in ISOLTRAP's radiofrequency quadrupole (RFQ) ion beam cooler and buncher was used to determine the lifetime of short-lived nuclides. After various storage times, the remaining mother nuclides were mass separated from accompanying isobaric contaminations by the multi-reflection time-of-flight mass separator (MR-ToF MS), allowing for a background-free ion counting. A feasibility study with several online measurements shows that the applications of the ISOLTRAP setup can be further extended by exploiting the high resolving power of the MR-ToF MS in combination with in-trap decay and single-ion counting.

Free energies from dynamic weighted histogram analysis using unbiased Markov state model.

PubMed

Rosta, Edina; Hummer, Gerhard

2015-01-13

The weighted histogram analysis method (WHAM) is widely used to obtain accurate free energies from biased molecular simulations. However, WHAM free energies can exhibit significant errors if some of the biasing windows are not fully equilibrated. To account for the lack of full equilibration, we develop the dynamic histogram analysis method (DHAM). DHAM uses a global Markov state model to obtain the free energy along the reaction coordinate. A maximum likelihood estimate of the Markov transition matrix is constructed by joint unbiasing of the transition counts from multiple umbrella-sampling simulations along discretized reaction coordinates. The free energy profile is the stationary distribution of the resulting Markov matrix. For this matrix, we derive an explicit approximation that does not require the usual iterative solution of WHAM. We apply DHAM to model systems, a chemical reaction in water treated using quantum-mechanics/molecular-mechanics (QM/MM) simulations, and the Na(+) ion passage through the membrane-embedded ion channel GLIC. We find that DHAM gives accurate free energies even in cases where WHAM fails. In addition, DHAM provides kinetic information, which we here use to assess the extent of convergence in each of the simulation windows. DHAM may also prove useful in the construction of Markov state models from biased simulations in phase-space regions with otherwise low population.

Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations.

PubMed

Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng

2016-08-09

Proper use of the adaptive biasing force (ABF) algorithm in free-energy calculations needs certain prerequisites to be met, namely, that the Jacobian for the metric transformation and its first derivative be available and the coarse variables be independent and fully decoupled from any holonomic constraint or geometric restraint, thereby limiting singularly the field of application of the approach. The extended ABF (eABF) algorithm circumvents these intrinsic limitations by applying the time-dependent bias onto a fictitious particle coupled to the coarse variable of interest by means of a stiff spring. However, with the current implementation of eABF in the popular molecular dynamics engine NAMD, a trajectory-based post-treatment is necessary to derive the underlying free-energy change. Usually, such a posthoc analysis leads to a decrease in the reliability of the free-energy estimates due to the inevitable loss of information, as well as to a drop in efficiency, which stems from substantial read-write accesses to file systems. We have developed a user-friendly, on-the-fly code for performing eABF simulations within NAMD. In the present contribution, this code is probed in eight illustrative examples. The performance of the algorithm is compared with traditional ABF, on the one hand, and the original eABF implementation combined with a posthoc analysis, on the other hand. Our results indicate that the on-the-fly eABF algorithm (i) supplies the correct free-energy landscape in those critical cases where the coarse variables at play are coupled to either each other or to geometric restraints or holonomic constraints, (ii) greatly improves the reliability of the free-energy change, compared to the outcome of a posthoc analysis, and (iii) represents a negligible additional computational effort compared to regular ABF. Moreover, in the proposed implementation, guidelines for choosing two parameters of the eABF algorithm, namely the stiffness of the spring and the mass of the fictitious particles, are proposed. The present on-the-fly eABF implementation can be viewed as the second generation of the ABF algorithm, expected to be widely utilized in the theoretical investigation of recognition and association phenomena relevant to physics, chemistry, and biology.

Capillary wave Hamiltonian for the Landau-Ginzburg-Wilson density functional

NASA Astrophysics Data System (ADS)

Chacón, Enrique; Tarazona, Pedro

2016-06-01

We study the link between the density functional (DF) formalism and the capillary wave theory (CWT) for liquid surfaces, focused on the Landau-Ginzburg-Wilson (LGW) model, or square gradient DF expansion, with a symmetric double parabola free energy, which has been extensively used in theoretical studies of this problem. We show the equivalence between the non-local DF results of Parry and coworkers and the direct evaluation of the mean square fluctuations of the intrinsic surface, as is done in the intrinsic sampling method for computer simulations. The definition of effective wave-vector dependent surface tensions is reviewed and we obtain new proposals for the LGW model. The surface weight proposed by Blokhuis and the surface mode analysis proposed by Stecki provide consistent and optimal effective definitions for the extended CWT Hamiltonian associated to the DF model. A non-local, or coarse-grained, definition of the intrinsic surface provides the missing element to get the mesoscopic surface Hamiltonian from the molecular DF description, as had been proposed a long time ago by Dietrich and coworkers.

Spatial modeling of households' knowledge about arsenic pollution in Bangladesh.

PubMed

Sarker, M Mizanur Rahman

2012-04-01

Arsenic in drinking water is an important public health issue in Bangladesh, which is affected by households' knowledge about arsenic threats from their drinking water. In this study, spatial statistical models were used to investigate the determinants and spatial dependence of households' knowledge about arsenic risk. The binary join matrix/binary contiguity matrix and inverse distance spatial weight matrix techniques are used to capture spatial dependence in the data. This analysis extends the spatial model by allowing spatial dependence to vary across divisions and regions. A positive spatial correlation was found in households' knowledge across neighboring districts at district, divisional and regional levels, but the strength of this spatial correlation varies considerably by spatial weight. Literacy rate, daily wage rate of agricultural labor, arsenic status, and percentage of red mark tube well usage in districts were found to contribute positively and significantly to households' knowledge. These findings have policy implications both at regional and national levels in mitigating the present arsenic crisis and to ensure arsenic-free water in Bangladesh. Copyright © 2012 Elsevier Ltd. All rights reserved.

Capillary wave Hamiltonian for the Landau-Ginzburg-Wilson density functional.

PubMed

Chacón, Enrique; Tarazona, Pedro

2016-06-22

We study the link between the density functional (DF) formalism and the capillary wave theory (CWT) for liquid surfaces, focused on the Landau-Ginzburg-Wilson (LGW) model, or square gradient DF expansion, with a symmetric double parabola free energy, which has been extensively used in theoretical studies of this problem. We show the equivalence between the non-local DF results of Parry and coworkers and the direct evaluation of the mean square fluctuations of the intrinsic surface, as is done in the intrinsic sampling method for computer simulations. The definition of effective wave-vector dependent surface tensions is reviewed and we obtain new proposals for the LGW model. The surface weight proposed by Blokhuis and the surface mode analysis proposed by Stecki provide consistent and optimal effective definitions for the extended CWT Hamiltonian associated to the DF model. A non-local, or coarse-grained, definition of the intrinsic surface provides the missing element to get the mesoscopic surface Hamiltonian from the molecular DF description, as had been proposed a long time ago by Dietrich and coworkers.

Analytic crack solutions for tilt fields around hydraulic fractures

NASA Astrophysics Data System (ADS)

Warpinski, Norman R.

2000-10-01

The recent development of downhole tiltmeter arrays for monitoring hydraulic fractures has provided new information on fracture growth and geometry. These downhole arrays offer the significant advantages of being close to the fracture (large signal) and being unaffected by the free surface. As with surface tiltmeter data, analysis of these measurements requires the inversion of a crack or dislocation model. To supplement the dislocation models of Davis [1983], Okada [1992], and others, this work has extended several elastic crack solutions to provide tilt calculations. The solutions include constant-pressure two-dimensional (2-D), penny-shaped, and 3-D-elliptic cracks and a 2-D-variable-pressure crack. Equations are developed for an arbitrary inclined fracture in an infinite elastic space. Effects of fracture height, fracture length, fracture dip, fracture azimuth, fracture width, and monitoring distance on the tilt distribution are given, as well as comparisons with the dislocation model. The results show that the tilt measurements are very sensitive to the fracture dimensions but also that it is difficult to separate the competing effects of the various parameters.

Analytic crack solutions for tilt fields around hydraulic fractures

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

Warpinski, N.R.

The recent development of downhole tiltmeter arrays for monitoring hydraulic fractures has provided new information on fracture growth and geometry. These downhole arrays offer the significant advantages of being close to the fracture (large signal) and being unaffected by the free surface. As with surface tiltmeter data, analysis of these measurements requires the inversion of a crack or dislocation model. To supplement the dislocation models of Davis [1983], Okada [1992] and others, this work has extended several elastic crack solutions to provide tilt calculations. The solutions include constant-pressure 2D, penny-shaped, and 3D-elliptic cracks and a 2D-variable-pressure crack. Equations are developedmore » for an arbitrary inclined fracture in an infinite elastic space. Effects of fracture height, fracture length, fracture dip, fracture azimuth, fracture width and monitoring distance on the tilt distribution are given, as well as comparisons with the dislocation model. The results show that the tilt measurements are very sensitive to the fracture dimensions, but also that it is difficult to separate the competing effects of the various parameters.« less

A Roadmap for Aircraft Engine Life Extending Control

NASA Technical Reports Server (NTRS)

Guo, Ten-Huei

2001-01-01

The concept of Aircraft Engine Life Extending Control is introduced. A brief description of the tradeoffs between performance and engine life are first explained. The overall goal of the life extending controller is to reduce the engine operating cost by extending the on-wing engine life while improving operational safety. The research results for NASA's Rocket Engine life extending control program are also briefly described. Major building blocks of the Engine Life Extending Control architecture are examined. These blocks include: life prediction models, engine operation models, stress and thermal analysis tools, control schemes, and intelligent control systems. The technology areas that would likely impact the successful implementation of an aircraft engine life extending control are also briefly described. Near, intermediate, and long term goals of NASA's activities are also presented.

Numerical integration of the extended variable generalized Langevin equation with a positive Prony representable memory kernel.

PubMed

Baczewski, Andrew D; Bond, Stephen D

2013-07-28

Generalized Langevin dynamics (GLD) arise in the modeling of a number of systems, ranging from structured fluids that exhibit a viscoelastic mechanical response, to biological systems, and other media that exhibit anomalous diffusive phenomena. Molecular dynamics (MD) simulations that include GLD in conjunction with external and/or pairwise forces require the development of numerical integrators that are efficient, stable, and have known convergence properties. In this article, we derive a family of extended variable integrators for the Generalized Langevin equation with a positive Prony series memory kernel. Using stability and error analysis, we identify a superlative choice of parameters and implement the corresponding numerical algorithm in the LAMMPS MD software package. Salient features of the algorithm include exact conservation of the first and second moments of the equilibrium velocity distribution in some important cases, stable behavior in the limit of conventional Langevin dynamics, and the use of a convolution-free formalism that obviates the need for explicit storage of the time history of particle velocities. Capability is demonstrated with respect to accuracy in numerous canonical examples, stability in certain limits, and an exemplary application in which the effect of a harmonic confining potential is mapped onto a memory kernel.

THERAPEUTIC HYPOTHERMIA DECREASES PHENYTOIN ELIMINATION IN CHILDREN WITH TRAUMATIC BRAIN INJURY

PubMed Central

Empey, Philip E.; Velez de Mendizabal, Nieves; Bell, Michael J.; Bies, Robert R.; Anderson, Kacey B.; Kochanek, Patrick M.; Adelson, P. David; Poloyac, Samuel M.

2013-01-01

Objective Preclinical and clinical studies have suggested that therapeutic hypothermia, while decreasing neurological injury, may also lead to drug toxicity that may limit its benefit. Cooling decreases cytochrome p450(CYP)-mediated drug metabolism and limited clinical data suggest that drug levels are elevated. Fosphenytoin is metabolized by CYP2C, has a narrow therapeutic range, and is a commonly used antiepileptic medication. The objective of the study was to evaluate the impact of therapeutic hypothermia on phenytoin levels and pharmacokinetics in children with severe TBI. Design Pharmacokinetic analysis of subjects participating in a multicenter randomized Phase III study of therapeutic hypothermia for severe TBI. Setting Intensive care unit at the Children’s Hospital of Pittsburgh Patients Nineteen children with severe TBI. Interventions None Measurements and Main Results A total of 121 total and 114 free phenytoin levels were evaluated retrospectively in 10 hypothermia- and 9 normothermia-treated children who were randomized to 48h of cooling to 32–33°C followed by slow rewarming or controlled normothermia. Drug dosing, body temperatures, and demographics were collected during cooling, rewarming, and post-treatment periods(8 days). A trend towards elevated free phenytoin levels in the hypothermia group(p=0.051) to a median of 2.2 mg/L during rewarming was observed and was not explained by dosing differences. Nonlinear mixed effects modeling incorporating both free and total levels demonstrated that therapeutic hypothermia specifically decreased the time-variant component of the maximum velocity of phenytoin metabolism(Vmax) 4.6-fold(11.6 to 2.53 mg/h) and reduced the overall Vmax by ~50%. Simulations showed that the increased risk for drug toxicity extends many days beyond the end of the cooling period. Conclusions Therapeutic hypothermia significantly reduces phenytoin elimination in children with severe TBI leading to increased drug levels for an extended period of time after cooling. Pharmacokinetic interactions between hypothermia and medications should be considered when caring for children receiving this therapy. PMID:23896831

Stiffness and Damping Coefficient Estimation of Compliant Surface Gas Bearings for Oil-Free Turbomachinery

NASA Technical Reports Server (NTRS)

Della-Corte, Christopher

2012-01-01

Foil gas bearings are a key technology in many commercial and emerging oilfree turbomachinery systems. These bearings are nonlinear and have been difficult to analytically model in terms of performance characteristics such as load capacity, power loss, stiffness, and damping. Previous investigations led to an empirically derived method to estimate load capacity. This method has been a valuable tool in system development. The current work extends this tool concept to include rules for stiffness and damping coefficient estimation. It is expected that these rules will further accelerate the development and deployment of advanced oil-free machines operating on foil gas bearings.

Is walking a random walk? Evidence for long-range correlations in stride interval of human gait

NASA Technical Reports Server (NTRS)

Hausdorff, Jeffrey M.; Peng, C.-K.; Ladin, Zvi; Wei, Jeanne Y.; Goldberger, Ary L.

1995-01-01

Complex fluctuation of unknown origin appear in the normal gait pattern. These fluctuations might be described as being (1) uncorrelated white noise, (2) short-range correlations, or (3) long-range correlations with power-law scaling. To test these possibilities, the stride interval of 10 healthy young men was measured as they walked for 9 min at their usual rate. From these time series we calculated scaling indexes by using a modified random walk analysis and power spectral analysis. Both indexes indicated the presence of long-range self-similar correlations extending over hundreds of steps; the stride interval at any time depended on the stride interval at remote previous times, and this dependence decayed in a scale-free (fractallike) power-law fashion. These scaling indexes were significantly different from those obtained after random shuffling of the original time series, indicating the importance of the sequential ordering of the stride interval. We demonstrate that conventional models of gait generation fail to reproduce the observed scaling behavior and introduce a new type of central pattern generator model that sucessfully accounts for the experimentally observed long-range correlations.

McIDAS-V: Data Analysis and Visualization for NPOESS and GOES-R

NASA Astrophysics Data System (ADS)

Rink, T.; Achtor, T. H.

2009-12-01

McIDAS-V, the next-generation McIDAS, is being built on top a modern, cross-platform software framework which supports development of 4-D, interactive displays and integration of wide-array of geophysical data. As the replacement of McIDAS, the development emphasis is on future satellite observation platforms such as NPOESS and GOES-R. Data interrogation, analysis and visualization capabilities have been developed for multi- and hyper-spectral instruments like MODIS, AIRS and IASI, and are being extended for application to VIIRS and CrIS. Compatibility with GOES-R ABI level1 and level2 product storage formats has been demonstrated. The abstract data model, which can internalize most any geophysical data, opens up new possibilities for data fusion techniques, for example, polar and geostationary, (LEO/GEO), synergy for research and validation. McIDAS-V follows an object-oriented design model, using the Java programming language, allowing specialized extensions for for new sources of data, and novel displays and interactive behavior. The reference application, what the user sees on startup, can be customized, and the system has a persistence mechanism allowing sharing of the application state across the internet. McIDAS-V is open-source, and free to the public.

Free-Spinning-Tunnel Investigation of a 0.034-Scale Model of the Production Version of the Chance Vought F7U-3 Airplane, TED No. NACA AD 3103

NASA Technical Reports Server (NTRS)

Klinar, Walter J.; Healy, Frederick M.

1955-01-01

An investigation of a 0.034-scale model of the production version of the Chance Vought F7U-3 airplane has been conducted in the Langley 20-foot free-spinning tunnel. The inverted and erect spin and recovery characteristics of the model were determined for the combat loading with the model in the clean condition and the effect of extending slats was investigated. A brief investigation of pilot ejection was also performed. The results indicate that the inverted spin-recovery characteristics of the airplane will be satisfactory by full rudder reversal. If the rudders can only be neutralized because of high pedal forces in the inverted spins, satisfactory recovery will be obtained if the auxiliary rudders can be moved to neutral or against the spin provided the stick is held full forward. Optimum control technique for satisfactory recovery from erect spins will be full rudder reversal in conjunction with aileron movement to full with the spin (stick right in a right spin). Extension of the slats will have a slightly adverse effect on recoveries from (1 inverted spins but will have a favorable effect on recoveries from erect spins. The results of brief tests indicate that if a pilot is ejected during a spin while a spin-recovery parachute is extended and fully inflated, he will probably clear the tail parachute.

Application of the Extended Health Control Belief Model to Predict Hepatitis A and B Vaccinations.

PubMed

Reynolds, Grace L; Nguyen, Hannah H; Singh-Carlson, Savitri; Fisher, Dennis G; Odell, Anne; Xandre, Pamela

2016-09-01

Adult vaccination compliance rates vary according to sample and type of vaccine administered (influenza, pneumococcal). This study looked at vaccination of a community sample of low-income, minority adults. Nurses offered free vaccination for hepatitis A and B in the form of the combined Twinrix vaccine to adults on a walk-in basis. In addition to dosing information, participants completed the Risk Behavior Assessment, the Coping Strategies Indicator and the Cardiovascular Risk Assessment. Skaff's extended Health Belief Model was used as the theoretical framework. Count regression was used to model receipt of one, two, or three doses. The majority of participants were male with a mean age of 40 years. The distribution of doses was: 173 individuals (27.6%) received one dose only, 261 (41.7%) received two doses, and 191 (30.5%) received three doses of vaccine. The multivariate count regression model including being male, having previously been told by a health care provider that one has syphilis, having severe negative emotions, and perceived social support were associated with participants' receiving fewer doses of hepatitis vaccine. A greater problem-solving score was associated with a higher number of vaccine doses received. Despite free vaccinations offered in an easily accessible community setting, the majority of participants failed to complete the hepatitis vaccine series. More effort is needed to get adult men to participate in hepatitis vaccination clinics. Additional research is necessary to understand barriers other than cost to adults receiving vaccination. © 2016 Wiley Periodicals, Inc.

Comparison of the Extended Kalman Filter and the Unscented Kalman Filter for Magnetocardiography activation time imaging

NASA Astrophysics Data System (ADS)

Ahrens, H.; Argin, F.; Klinkenbusch, L.

2013-07-01

The non-invasive and radiation-free imaging of the electrical activity of the heart with Electrocardiography (ECG) or Magnetocardiography (MCG) can be helpful for physicians for instance in the localization of the origin of cardiac arrhythmia. In this paper we compare two Kalman Filter algorithms for the solution of a nonlinear state-space model and for the subsequent imaging of the activation/depolarization times of the heart muscle: the Extended Kalman Filter (EKF) and the Unscented Kalman Filter (UKF). The algorithms are compared for simulations of a (6×6) magnetometer array, a torso model with piecewise homogeneous conductivities, 946 current dipoles located in a small part of the heart (apex), and several noise levels. It is found that for all tested noise levels the convergence of the activation times is faster for the UKF.

Secondhand smoke in outdoor settings: smokers' consumption, non-smokers' perceptions, and attitudes towards smoke-free legislation in Spain.

PubMed

Sureda, Xisca; Fernández, Esteve; Martínez-Sánchez, Jose M; Fu, Marcela; López, María J; Martínez, Cristina; Saltó, Esteve

2015-04-08

To describe where smokers smoke outdoors, where non-smokers are exposed outdoors to secondhand smoke (SHS), and attitudes towards smoke-free outdoor areas after the implementation of national smoke-free legislation. This cross-sectional study was conducted between June 2011 and March 2012 (n=1307 participants). Barcelona, Spain. Representative, random sample of the adult (≥16 years) population. Proportion of smoking and prevalence of exposure to SHS in the various settings according to type of enclosure. Percentages of support for outdoor smoke-free policies according to smoking status. Smokers reported smoking outdoors most in bars and restaurants (54.8%), followed by outdoor places at work (46.8%). According to non-smokers, outdoor SHS exposure was highest at home (42.5%) and in bars and restaurants (33.5%). Among non-smoking adult students, 90% claimed exposure to SHS on university campuses. There was great support for banning smoking in the majority of outdoor areas, which was stronger among non-smokers than smokers. Over 70% of participants supported smoke-free playgrounds, school and high school courtyards, and the grounds of healthcare centres. Extending smoking bans to selected outdoor settings should be considered in further tobacco control interventions to protect non-smokers from SHS exposure and to establish a positive model for youth. The majority of public support for some outdoor smoke-free areas suggests that it is feasible to extend smoking bans to additional outdoor settings. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

Subcellular object quantification with Squassh3C and SquasshAnalyst.

PubMed

Rizk, Aurélien; Mansouri, Maysam; Ballmer-Hofer, Kurt; Berger, Philipp

2015-11-01

Quantitative image analysis plays an important role in contemporary biomedical research. Squassh is a method for automatic detection, segmentation, and quantification of subcellular structures and analysis of their colocalization. Here we present the applications Squassh3C and SquasshAnalyst. Squassh3C extends the functionality of Squassh to three fluorescence channels and live-cell movie analysis. SquasshAnalyst is an interactive web interface for the analysis of Squassh3C object data. It provides segmentation image overview and data exploration, figure generation, object and image filtering, and a statistical significance test in an easy-to-use interface. The overall procedure combines the Squassh3C plug-in for the free biological image processing program ImageJ and a web application working in conjunction with the free statistical environment R, and it is compatible with Linux, MacOS X, or Microsoft Windows. Squassh3C and SquasshAnalyst are available for download at www.psi.ch/lbr/SquasshAnalystEN/SquasshAnalyst.zip.

Variational Bayesian identification and prediction of stochastic nonlinear dynamic causal models.

PubMed

Daunizeau, J; Friston, K J; Kiebel, S J

2009-11-01

In this paper, we describe a general variational Bayesian approach for approximate inference on nonlinear stochastic dynamic models. This scheme extends established approximate inference on hidden-states to cover: (i) nonlinear evolution and observation functions, (ii) unknown parameters and (precision) hyperparameters and (iii) model comparison and prediction under uncertainty. Model identification or inversion entails the estimation of the marginal likelihood or evidence of a model. This difficult integration problem can be finessed by optimising a free-energy bound on the evidence using results from variational calculus. This yields a deterministic update scheme that optimises an approximation to the posterior density on the unknown model variables. We derive such a variational Bayesian scheme in the context of nonlinear stochastic dynamic hierarchical models, for both model identification and time-series prediction. The computational complexity of the scheme is comparable to that of an extended Kalman filter, which is critical when inverting high dimensional models or long time-series. Using Monte-Carlo simulations, we assess the estimation efficiency of this variational Bayesian approach using three stochastic variants of chaotic dynamic systems. We also demonstrate the model comparison capabilities of the method, its self-consistency and its predictive power.

The roofline model: A pedagogical tool for program analysis and optimization

DOE PAGES

Williams, Samuel; Patterson, David; Oliker, Leonid; ...

2008-08-01

This article consists of a collection of slides from the authors' conference presentation. The Roofline model is a visually intuitive figure for kernel analysis and optimization. We believe undergraduates will find it useful in assessing performance and scalability limitations. It is easily extended to other architectural paradigms. It is easily extendable to other metrics: performance (sort, graphics, crypto..) bandwidth (L2, PCIe, ..). Furthermore, a performance counters could be used to generate a runtime-specific roofline that would greatly aide the optimization.

Probing features in inflaton potential and reionization history with future CMB space observations

NASA Astrophysics Data System (ADS)

Hazra, Dhiraj Kumar; Paoletti, Daniela; Ballardini, Mario; Finelli, Fabio; Shafieloo, Arman; Smoot, George F.; Starobinsky, Alexei A.

2018-02-01

We consider the prospects of probing features in the primordial power spectrum with future Cosmic Microwave Background (CMB) polarization measurements. In the scope of the inflationary scenario, such features in the spectrum can be produced by local non-smooth pieces in an inflaton potential (smooth and quasi-flat in general) which in turn may originate from fast phase transitions during inflation in other quantum fields interacting with the inflaton. They can fit some outliers in the CMB temperature power spectrum which are unaddressed within the standard inflationary ΛCDM model. We consider Wiggly Whipped Inflation (WWI) as a theoretical framework leading to improvements in the fit to the Planck 2015 temperature and polarization data in comparison with the standard inflationary models, although not at a statistically significant level. We show that some type of features in the potential within the WWI models, leading to oscillations in the primordial power spectrum that extend to intermediate and small scales can be constrained with high confidence (at 3σ or higher confidence level) by an instrument as the Cosmic ORigins Explorer (CORE). In order to investigate the possible confusion between inflationary features and footprints from the reionization era, we consider an extended reionization history with monotonic increase of free electrons with decrease in redshift. We discuss the present constraints on this model of extended reionization and future predictions with CORE. We also project, to what extent, this extended reionization can create confusion in identifying inflationary features in the data.

Experience with Free Bodies

NASA Technical Reports Server (NTRS)

Butler, T. G.

1985-01-01

Some of the problems that confront an analyst in free body modeling, to satisfy rigid body conditions are discussed and with some remedies for these problems are presented. The problems of detecting these culprits at various levels within the analysis are examined. A new method within NASTRAN for checking the model for defects very early in the analysis without requiring the analyst to bear the expense of an eigenvalue analysis before discovering these defects is outlined.

HZEFRG1: An energy-dependent semiempirical nuclear fragmentation model

NASA Technical Reports Server (NTRS)

Townsend, Lawrence W.; Wilson, John W.; Tripathi, Ram K.; Norbury, John W.; Badavi, Francis F.; Khan, Ferdous

1993-01-01

Methods for calculating cross sections for the breakup of high-energy heavy ions by the combined nuclear and coulomb fields of the interacting nuclei are presented. The nuclear breakup contributions are estimated with an abrasion-ablation model of heavy ion fragmentation that includes an energy-dependent, mean free path. The electromagnetic dissociation contributions arising from the interacting coulomb fields are estimated by using Weizsacker-Williams theory extended to include electric dipole and electric quadrupole contributions. The complete computer code that implements the model is included as an appendix. Extensive comparisons of cross section predictions with available experimental data are made.

Multiscale Simulations of Protein Landscapes: Using Coarse Grained Models as Reference Potentials to Full Explicit Models

PubMed Central

Messer, Benjamin M.; Roca, Maite; Chu, Zhen T.; Vicatos, Spyridon; Kilshtain, Alexandra Vardi; Warshel, Arieh

2009-01-01

Evaluating the free energy landscape of proteins and the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of simplified coarse grained (CG) folding models offers an effective way of sampling the landscape but such a treatment, however, may not give the correct description of the effect of the actual protein residues. A general way around this problem that has been put forward in our early work (Fan et al, Theor Chem Acc (1999) 103:77-80) uses the CG model as a reference potential for free energy calculations of different properties of the explicit model. This method is refined and extended here, focusing on improving the electrostatic treatment and on demonstrating key applications. This application includes: evaluation of changes of folding energy upon mutations, calculations of transition states binding free energies (which are crucial for rational enzyme design), evaluation of catalytic landscape and simulation of the time dependent responses to pH changes. Furthermore, the general potential of our approach in overcoming major challenges in studies of structure function correlation in proteins is discussed. PMID:20052756

On the Direct Assimilation of Along-track Sea Surface Height Observations into a Free-surface Ocean Model Using a Weak Constraints Four Dimensional Variational (4dvar) Method

NASA Astrophysics Data System (ADS)

Ngodock, H.; Carrier, M.; Smith, S. R.; Souopgui, I.; Martin, P.; Jacobs, G. A.

2016-02-01

The representer method is adopted for solving a weak constraints 4dvar problem for the assimilation of ocean observations including along-track SSH, using a free surface ocean model. Direct 4dvar assimilation of SSH observations along the satellite tracks requires that the adjoint model be integrated with Dirac impulses on the right hand side of the adjoint equations for the surface elevation equation. The solution of this adjoint model will inevitably include surface gravity waves, and it constitutes the forcing for the tangent linear model (TLM) according to the representer method. This yields an analysis that is contaminated by gravity waves. A method for avoiding the generation of the surface gravity waves in the analysis is proposed in this study; it consists of removing the adjoint of the free surface from the right hand side (rhs) of the free surface mode in the TLM. The information from the SSH observations will still propagate to all other variables via the adjoint of the balance relationship between the barotropic and baroclinic modes, resulting in the correction to the surface elevation. Two assimilation experiments are carried out in the Gulf of Mexico: one with adjoint forcing included on the rhs of the TLM free surface equation, and the other without. Both analyses are evaluated against the assimilated SSH observations, SSH maps from Aviso and independent surface drifters, showing that the analysis that did not include adjoint forcing in the free surface is more accurate. This study shows that when a weak constraint 4dvar approach is considered for the assimilation of along-track SSH observations using a free surface model, with the aim of correcting the mesoscale circulation, an independent model error should not be assigned to the free surface.

Diagnostic utility of appetite loss in addition to existing prediction models for community-acquired pneumonia in the elderly: a prospective diagnostic study in acute care hospitals in Japan

PubMed Central

Yamamoto, Yosuke; Terada, Kazuhiko; Ohta, Mitsuyasu; Mikami, Wakako; Yokota, Hajime; Hayashi, Michio; Miyashita, Jun; Azuma, Teruhisa; Fukuma, Shingo; Fukuhara, Shunichi

2017-01-01

Objective Diagnosis of community-acquired pneumonia (CAP) in the elderly is often delayed because of atypical presentation and non-specific symptoms, such as appetite loss, falls and disturbance in consciousness. The aim of this study was to investigate the external validity of existing prediction models and the added value of the non-specific symptoms for the diagnosis of CAP in elderly patients. Design Prospective cohort study. Setting General medicine departments of three teaching hospitals in Japan. Participants A total of 109 elderly patients who consulted for upper respiratory symptoms between 1 October 2014 and 30 September 2016. Main outcome measures The reference standard for CAP was chest radiograph evaluated by two certified radiologists. The existing models were externally validated for diagnostic performance by calibration plot and discrimination. To evaluate the additional value of the non-specific symptoms to the existing prediction models, we developed an extended logistic regression model. Calibration, discrimination, category-free net reclassification improvement (NRI) and decision curve analysis (DCA) were investigated in the extended model. Results Among the existing models, the model by van Vugt demonstrated the best performance, with an area under the curve of 0.75(95% CI 0.63 to 0.88); calibration plot showed good fit despite a significant Hosmer-Lemeshow test (p=0.017). Among the non-specific symptoms, appetite loss had positive likelihood ratio of 3.2 (2.0–5.3), negative likelihood ratio of 0.4 (0.2–0.7) and OR of 7.7 (3.0–19.7). Addition of appetite loss to the model by van Vugt led to improved calibration at p=0.48, NRI of 0.53 (p=0.019) and higher net benefit by DCA. Conclusions Information on appetite loss improved the performance of an existing model for the diagnosis of CAP in the elderly. PMID:29122806

Costs and Benefits of Extended Endocrine Strategies for Premenopausal Breast Cancer.

PubMed

Kwon, Janice S; Pansegrau, Gary; Nourmoussavi, Melica; Hammond, Geoffrey L; Carey, Mark S

2017-08-01

Background: After completing 5 years of adjuvant tamoxifen, women with estrogen receptor (ER)-positive breast cancer benefit from 5 more years of endocrine therapy, either with tamoxifen or an aromatase inhibitor (AI). For premenopausal women, ovarian ablation (OA) would be required before starting an AI (OA/AI). According to the SOFT/TEXT studies, OA/AI improves 5-year disease-free survival compared with tamoxifen alone, suggesting that OA/AI could be superior to tamoxifen as extended endocrine therapy. The long-term costs and consequences of premature menopause from OA are unknown, but could be estimated through a cost-effectiveness analysis. Methods: A Markov chain Monte Carlo simulation model estimated the costs and benefits of 3 extended endocrine strategies in a hypothetical cohort of premenopausal women with ER-positive early breast cancer: (1) no further treatment; (2) tamoxifen for 5 years (extended tamoxifen); or (3) OA/AI for 5 years. Effectiveness was measured in years of life expectancy gain. Sensitivity analyses accounted for uncertainty surrounding various parameters. Monte Carlo simulation estimated the number of adverse events and deaths from each strategy in the US population over a 40-year period. Results: Extended tamoxifen yielded a higher average life expectancy gain than OA/AI (17.31 vs 17.06 years) at lower average cost ($3,550 vs $14,312). For 18,000 premenopausal ER-positive women, the simulation estimated 13,236, 12,557, and 11,338 deaths with no further treatment, extended tamoxifen, and OA/AI, respectively, but an additional 1,897 deaths from OA, for a total of 13,235 deaths associated with OA/AI. After 24.6 years of follow-up, more women are expected to die from OA/AI than extended tamoxifen. Conclusions: For premenopausal women with ER-positive cancer who have completed adjuvant tamoxifen, another 5 years of tamoxifen is the preferable extended endocrine strategy. The potential long-term health consequences of OA could affect overall survival when it precedes the use of an AI. Copyright © 2017 by the National Comprehensive Cancer Network.

Effective Boundary Conditions for Continuum Method of Investigation of Rarefied Gas Flow over Blunt Body

NASA Astrophysics Data System (ADS)

Brykina, I. G.; Rogov, B. V.; Semenov, I. L.; Tirskiy, G. A.

2011-05-01

Super- and hypersonic rarefied gas flow over blunt bodies is investigated by using asymptotically correct viscous shock layer (VSL) model with effective boundary conditions and thin viscous shock layer model. Correct shock and wall conditions for VSL are proposed with taking into account terms due to the curvature which are significant at low Reynolds number. These conditions improve original Davis's VSL model [1]. Numerical calculation of Krook equation [2] is carried out to verify continuum results. Continuum numerical and asymptotic solutions are compared with kinetic solution, free-molecule flow solution and with DSMC solutions [3, 4, 5] over a wide range of free-stream Knudsen number Kn∞. It is shown that taking into account terms with shock and surface curvatures have a pronounced effect on skin friction and heat-transfer in transitional flow regime. Using the asymptotically correct VSL model with effective boundary conditions significantly extends the range of its applicability to higher Kn∞ numbers.

A structure-based design of new C2- and C13-substituted taxanes: tubulin binding affinities and extended quantitative structure-activity relationships using comparative binding energy (COMBINE) analysis.

PubMed

Coderch, Claire; Tang, Yong; Klett, Javier; Zhang, Shu-En; Ma, Yun-Tao; Shaorong, Wang; Matesanz, Ruth; Pera, Benet; Canales, Angeles; Jiménez-Barbero, Jesús; Morreale, Antonio; Díaz, J Fernando; Fang, Wei-Shuo; Gago, Federico

2013-05-14

Ten novel taxanes bearing modifications at the C2 and C13 positions of the baccatin core have been synthesized and their binding affinities for mammalian tubulin have been experimentally measured. The design strategy was guided by (i) calculation of interaction energy maps with carbon, nitrogen and oxygen probes within the taxane-binding site of β-tubulin, and (ii) the prospective use of a structure-based QSAR (COMBINE) model derived from an earlier series comprising 47 congeneric taxanes. The tubulin-binding affinity displayed by one of the new compounds (CTX63) proved to be higher than that of docetaxel, and an updated COMBINE model provided a good correlation between the experimental binding free energies and a set of weighted residue-based ligand-receptor interaction energies for 54 out of the 57 compounds studied. The remaining three outliers from the original training series have in common a large unfavourable entropic contribution to the binding free energy that we attribute to taxane preorganization in aqueous solution in a conformation different from that compatible with tubulin binding. Support for this proposal was obtained from solution NMR experiments and molecular dynamics simulations in explicit water. Our results shed additional light on the determinants of tubulin-binding affinity for this important class of antitumour agents and pave the way for further rational structural modifications.

Relativistic jet feedback - II. Relationship to gigahertz peak spectrum and compact steep spectrum radio galaxies

NASA Astrophysics Data System (ADS)

Bicknell, Geoffrey V.; Mukherjee, Dipanjan; Wagner, Alexander Y.; Sutherland, Ralph S.; Nesvadba, Nicole P. H.

2018-04-01

We propose that Gigahertz Peak Spectrum (GPS) and Compact Steep Spectrum (CSS) radio sources are the signposts of relativistic jet feedback in evolving galaxies. Our simulations of relativistic jets interacting with a warm, inhomogeneous medium, utilizing cloud densities and velocity dispersions in the range derived from optical observations, show that free-free absorption can account for the ˜ GHz peak frequencies and low-frequency power laws inferred from the radio observations. These new computational models replace a power-law model for the free-free optical depth a more fundamental model involving disrupted log-normal distributions of warm gas. One feature of our new models is that at early stages, the low-frequency spectrum is steep but progressively flattens as a result of a broader distribution of optical depths, suggesting that the steep low-frequency spectra discovered by Callingham et al. may possibly be attributed to young sources. We also investigate the inverse correlation between peak frequency and size and find that the initial location on this correlation is determined by the average density of the warm ISM. The simulated sources track this correlation initially but eventually fall below it, indicating the need for a more extended ISM than presently modelled. GPS and CSS sources can potentially provide new insights into the phenomenon of AGN feedback since their peak frequencies and spectra are indicative of the density, turbulent structure, and distribution of gas in the host galaxy.

Constrained Stochastic Extended Redundancy Analysis.

PubMed

DeSarbo, Wayne S; Hwang, Heungsun; Stadler Blank, Ashley; Kappe, Eelco

2015-06-01

We devise a new statistical methodology called constrained stochastic extended redundancy analysis (CSERA) to examine the comparative impact of various conceptual factors, or drivers, as well as the specific predictor variables that contribute to each driver on designated dependent variable(s). The technical details of the proposed methodology, the maximum likelihood estimation algorithm, and model selection heuristics are discussed. A sports marketing consumer psychology application is provided in a Major League Baseball (MLB) context where the effects of six conceptual drivers of game attendance and their defining predictor variables are estimated. Results compare favorably to those obtained using traditional extended redundancy analysis (ERA).

An asymptotic analysis of supersonic reacting mixing layers

NASA Technical Reports Server (NTRS)

Jackson, T. L.; Hussaini, M. Y.

1987-01-01

The purpose of this paper is to present an asymptotic analysis of the laminar mixing of the simultaneous chemical reaction between parallel supersonic streams of two reacting species. The study is based on a one-step irreversible Arrhenius reaction and on large activation energy asymptotics. Essentially it extends the work of Linan and Crespo to include the effect of free shear and Mach number on the ignition regime, the deflagration regime and the diffusion flame regime. It is found that the effective parameter is the product of the characteristic Mach number and a shear parameter.

Application of a Reynolds stress turbulence model to the compressible shear layer

NASA Technical Reports Server (NTRS)

Sarkar, S.; Balakrishnan, L.

1990-01-01

Theoretically based turbulence models have had success in predicting many features of incompressible, free shear layers. However, attempts to extend these models to the high-speed, compressible shear layer have been less effective. In the present work, the compressible shear layer was studied with a second-order turbulence closure, which initially used only variable density extensions of incompressible models for the Reynolds stress transport equation and the dissipation rate transport equation. The quasi-incompressible closure was unsuccessful; the predicted effect of the convective Mach number on the shear layer growth rate was significantly smaller than that observed in experiments. Having thus confirmed that compressibility effects have to be explicitly considered, a new model for the compressible dissipation was introduced into the closure. This model is based on a low Mach number, asymptotic analysis of the Navier-Stokes equations, and on direct numerical simulation of compressible, isotropic turbulence. The use of the new model for the compressible dissipation led to good agreement of the computed growth rates with the experimental data. Both the computations and the experiments indicate a dramatic reduction in the growth rate when the convective Mach number is increased. Experimental data on the normalized maximum turbulence intensities and shear stress also show a reduction with increasing Mach number.

An Extension of Dominance Analysis to Canonical Correlation Analysis

ERIC Educational Resources Information Center

Huo, Yan; Budescu, David V.

2009-01-01

Dominance analysis (Budescu, 1993) offers a general framework for determination of relative importance of predictors in univariate and multivariate multiple regression models. This approach relies on pairwise comparisons of the contribution of predictors in all relevant subset models. In this article we extend dominance analysis to canonical…

Text mining to decipher free-response consumer complaints: insights from the NHTSA vehicle owner's complaint database.

PubMed

Ghazizadeh, Mahtab; McDonald, Anthony D; Lee, John D

2014-09-01

This study applies text mining to extract clusters of vehicle problems and associated trends from free-response data in the National Highway Traffic Safety Administration's vehicle owner's complaint database. As the automotive industry adopts new technologies, it is important to systematically assess the effect of these changes on traffic safety. Driving simulators, naturalistic driving data, and crash databases all contribute to a better understanding of how drivers respond to changing vehicle technology, but other approaches, such as automated analysis of incident reports, are needed. Free-response data from incidents representing two severity levels (fatal incidents and incidents involving injury) were analyzed using a text mining approach: latent semantic analysis (LSA). LSA and hierarchical clustering identified clusters of complaints for each severity level, which were compared and analyzed across time. Cluster analysis identified eight clusters of fatal incidents and six clusters of incidents involving injury. Comparisons showed that although the airbag clusters across the two severity levels have the same most frequent terms, the circumstances around the incidents differ. The time trends show clear increases in complaints surrounding the Ford/Firestone tire recall and the Toyota unintended acceleration recall. Increases in complaints may be partially driven by these recall announcements and the associated media attention. Text mining can reveal useful information from free-response databases that would otherwise be prohibitively time-consuming and difficult to summarize manually. Text mining can extend human analysis capabilities for large free-response databases to support earlier detection of problems and more timely safety interventions.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

Global sensitivity analysis for urban water quality modelling: Terminology, convergence and comparison of different methods

NASA Astrophysics Data System (ADS)

Vanrolleghem, Peter A.; Mannina, Giorgio; Cosenza, Alida; Neumann, Marc B.

2015-03-01

Sensitivity analysis represents an important step in improving the understanding and use of environmental models. Indeed, by means of global sensitivity analysis (GSA), modellers may identify both important (factor prioritisation) and non-influential (factor fixing) model factors. No general rule has yet been defined for verifying the convergence of the GSA methods. In order to fill this gap this paper presents a convergence analysis of three widely used GSA methods (SRC, Extended FAST and Morris screening) for an urban drainage stormwater quality-quantity model. After the convergence was achieved the results of each method were compared. In particular, a discussion on peculiarities, applicability, and reliability of the three methods is presented. Moreover, a graphical Venn diagram based classification scheme and a precise terminology for better identifying important, interacting and non-influential factors for each method is proposed. In terms of convergence, it was shown that sensitivity indices related to factors of the quantity model achieve convergence faster. Results for the Morris screening method deviated considerably from the other methods. Factors related to the quality model require a much higher number of simulations than the number suggested in literature for achieving convergence with this method. In fact, the results have shown that the term "screening" is improperly used as the method may exclude important factors from further analysis. Moreover, for the presented application the convergence analysis shows more stable sensitivity coefficients for the Extended-FAST method compared to SRC and Morris screening. Substantial agreement in terms of factor fixing was found between the Morris screening and Extended FAST methods. In general, the water quality related factors exhibited more important interactions than factors related to water quantity. Furthermore, in contrast to water quantity model outputs, water quality model outputs were found to be characterised by high non-linearity.

Some effects of swirl on turbulent mixing and combustion

NASA Technical Reports Server (NTRS)

Rubel, A.

1972-01-01

A general formulation of some effects of swirl on turbulent mixing is given. The basis for the analysis is that momentum transport is enhanced by turbulence resulting from rotational instability of the fluid field. An appropriate form for the turbulent eddy viscosity is obtained by mixing length type arguments. The result takes the form of a corrective factor that is a function of the swirl and acts to increase the eddy viscosity. The factor is based upon the initial mixing conditions implying that the rotational turbulence decays in a manner similar to that of free shear turbulence. Existing experimental data for free jet combustion are adequately matched by using the modifying factor to relate the effects of swirl on eddy viscosity. The model is extended and applied to the supersonic combustion of a ring jet of hydrogen injected into a constant area annular air stream. The computations demonstrate that swirling the flow could: (1) reduce the burning length by one half, (2) result in more uniform burning across the annulus width, and (3) open the possibility of optimization of the combustion characteristics by locating the fuel jet between the inner wall and center of the annulus width.

A damage mechanics based approach to structural deterioration and reliability

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

Bhattcharya, B.; Ellingwood, B.

1998-02-01

Structural deterioration often occurs without perceptible manifestation. Continuum damage mechanics defines structural damage in terms of the material microstructure, and relates the damage variable to the macroscopic strength or stiffness of the structure. This enables one to predict the state of damage prior to the initiation of a macroscopic flaw, and allows one to estimate residual strength/service life of an existing structure. The accumulation of damage is a dissipative process that is governed by the laws of thermodynamics. Partial differential equations for damage growth in terms of the Helmholtz free energy are derived from fundamental thermodynamical conditions. Closed-form solutions tomore » the equations are obtained under uniaxial loading for ductile deformation damage as a function of plastic strain, for creep damage as a function of time, and for fatigue damage as function of number of cycles. The proposed damage growth model is extended into the stochastic domain by considering fluctuations in the free energy, and closed-form solutions of the resulting stochastic differential equation are obtained in each of the three cases mentioned above. A reliability analysis of a ring-stiffened cylindrical steel shell subjected to corrosion, accidental pressure, and temperature is performed.« less

Temperature-accelerated molecular dynamics gives insights into globular conformations sampled in the free state of the AC catalytic domain.

PubMed

Selwa, Edithe; Huynh, Tru; Ciccotti, Giovanni; Maragliano, Luca; Malliavin, Thérèse E

2014-10-01

The catalytic domain of the adenyl cyclase (AC) toxin from Bordetella pertussis is activated by interaction with calmodulin (CaM), resulting in cAMP overproduction in the infected cell. In the X-ray crystallographic structure of the complex between AC and the C terminal lobe of CaM, the toxin displays a markedly elongated shape. As for the structure of the isolated protein, experimental results support the hypothesis that more globular conformations are sampled, but information at atomic resolution is still lacking. Here, we use temperature-accelerated molecular dynamics (TAMD) simulations to generate putative all-atom models of globular conformations sampled by CaM-free AC. As collective variables, we use centers of mass coordinates of groups of residues selected from the analysis of standard molecular dynamics (MD) simulations. Results show that TAMD allows extended conformational sampling and generates AC conformations that are more globular than in the complexed state. These structures are then refined via energy minimization and further unrestrained MD simulations to optimize inter-domain packing interactions, thus resulting in the identification of a set of hydrogen bonds present in the globular conformations. © 2014 Wiley Periodicals, Inc.

Real-time inverse kinematics for the upper limb: a model-based algorithm using segment orientations.

PubMed

Borbély, Bence J; Szolgay, Péter

2017-01-17

Model based analysis of human upper limb movements has key importance in understanding the motor control processes of our nervous system. Various simulation software packages have been developed over the years to perform model based analysis. These packages provide computationally intensive-and therefore off-line-solutions to calculate the anatomical joint angles from motion captured raw measurement data (also referred as inverse kinematics). In addition, recent developments in inertial motion sensing technology show that it may replace large, immobile and expensive optical systems with small, mobile and cheaper solutions in cases when a laboratory-free measurement setup is needed. The objective of the presented work is to extend the workflow of measurement and analysis of human arm movements with an algorithm that allows accurate and real-time estimation of anatomical joint angles for a widely used OpenSim upper limb kinematic model when inertial sensors are used for movement recording. The internal structure of the selected upper limb model is analyzed and used as the underlying platform for the development of the proposed algorithm. Based on this structure, a prototype marker set is constructed that facilitates the reconstruction of model-based joint angles using orientation data directly available from inertial measurement systems. The mathematical formulation of the reconstruction algorithm is presented along with the validation of the algorithm on various platforms, including embedded environments. Execution performance tables of the proposed algorithm show significant improvement on all tested platforms. Compared to OpenSim's Inverse Kinematics tool 50-15,000x speedup is achieved while maintaining numerical accuracy. The proposed algorithm is capable of real-time reconstruction of standardized anatomical joint angles even in embedded environments, establishing a new way for complex applications to take advantage of accurate and fast model-based inverse kinematics calculations.

Nonlinear density wave investigation for an extended car-following model considering driver’s memory and jerk

NASA Astrophysics Data System (ADS)

Jin, Zhizhan; Li, Zhipeng; Cheng, Rongjun; Ge, Hongxia

2018-01-01

Based on the two velocity difference model (TVDM), an extended car-following model is developed to investigate the effect of driver’s memory and jerk on traffic flow in this paper. By using linear stability analysis, the stability conditions are derived. And through nonlinear analysis, the time-dependent Ginzburg-Landau (TDGL) equation and the modified Korteweg-de Vries (mKdV) equation are obtained, respectively. The mKdV equation is constructed to describe the traffic behavior near the critical point. The evolution of traffic congestion and the corresponding energy consumption are discussed. Numerical simulations show that the improved model is found not only to enhance the stability of traffic flow, but also to depress the energy consumption, which are consistent with the theoretical analysis.

Extended output phasor representation of multi-spectral fluorescence lifetime imaging microscopy

PubMed Central

Campos-Delgado, Daniel U.; Navarro, O. Gutiérrez; Arce-Santana, E. R.; Jo, Javier A.

2015-01-01

In this paper, we investigate novel low-dimensional and model-free representations for multi-spectral fluorescence lifetime imaging microscopy (m-FLIM) data. We depart from the classical definition of the phasor in the complex plane to propose the extended output phasor (EOP) and extended phasor (EP) for multi-spectral information. The frequency domain properties of the EOP and EP are analytically studied based on a multiexponential model for the impulse response of the imaged tissue. For practical implementations, the EOP is more appealing since there is no need to perform deconvolution of the instrument response from the measured m-FLIM data, as in the case of EP. Our synthetic and experimental evaluations with m-FLIM datasets of human coronary atherosclerotic plaques show that low frequency indexes have to be employed for a distinctive representation of the EOP and EP, and to reduce noise distortion. The tissue classification of the m-FLIM datasets by EOP and EP also improves with low frequency indexes, and does not present significant differences by using either phasor. PMID:26114031

Coil-free active stabilisation of extended payloads with optical inertial sensors

NASA Astrophysics Data System (ADS)

Watchi, J.; Ding, B.; Tshilumba, D.; Artoos, K.; Collette, C.

2018-05-01

This paper presents a new active isolation strategy and system which is dedicated to extended payloads, and compatible with the particle accelerator environment. In comparison to the current isolation systems used in this environment, the system proposed does not contain any coil or elastomer, and the supporting frame is dedicated to isolating long payloads from seismic motion. The concept proposed has been tested numerically on 3 and 6 degrees of freedom (DOF) models, and validated experimentally on a 1-DOF scaled test set-up. An attenuation of 40 dB at 1 Hz has been reached with the stage built. The complete description of performance and a noise budgeting are included in this paper.

Hamiltonian derivation of the nonhydrostatic pressure-coordinate model

NASA Astrophysics Data System (ADS)

Salmon, Rick; Smith, Leslie M.

1994-07-01

In 1989, the Miller-Pearce (MP) model for nonhydrostatic fluid motion governed by equations written in pressure coordinates was extended by removing the prescribed reference temperature, T(sub s)(p), while retaining the conservation laws and other desirable properties. It was speculated that this extension of the MP model had a Hamiltonian structure and that a slick derivation of the Ertel property could be constructed if the relevant Hamiltonian were known. In this note, the extended equations are derived using Hamilton's principle. The potential vorticity law arises from the usual particle-relabeling symmetry of the Lagrangian, and even the absence of sound waves is anticipated from the fact that the pressure inside the free energy G(p, theta) in the derived equation is hydrostatic and thus G is insensitive to local pressure fluctuations. The model extension is analogous to the semigeostrophic equations for nearly geostrophic flow, which do not incorporate a prescribed reference state, while the earlier MP model is analogous to the quasigeostrophic equations, which become highly inaccurate when the flow wanders from a prescribed state with nearly flat isothermal surfaces.

A split-step method to include electron–electron collisions via Monte Carlo in multiple rate equation simulations

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

Huthmacher, Klaus; Molberg, Andreas K.; Rethfeld, Bärbel

2016-10-01

A split-step numerical method for calculating ultrafast free-electron dynamics in dielectrics is introduced. The two split steps, independently programmed in C++11 and FORTRAN 2003, are interfaced via the presented open source wrapper. The first step solves a deterministic extended multi-rate equation for the ionization, electron–phonon collisions, and single photon absorption by free-carriers. The second step is stochastic and models electron–electron collisions using Monte-Carlo techniques. This combination of deterministic and stochastic approaches is a unique and efficient method of calculating the nonlinear dynamics of 3D materials exposed to high intensity ultrashort pulses. Results from simulations solving the proposed model demonstrate howmore » electron–electron scattering relaxes the non-equilibrium electron distribution on the femtosecond time scale.« less

Importance of partitioning membranes of the brain and the influence of the neck in head injury modelling.

PubMed

Kumaresan, S; Radhakrishnan, S

1996-01-01

A head injury model consisting of the skull, the CSF, the brain and its partitioning membranes and the neck region is simulated by considering its near actual geometry. Three-dimensional finite-element analysis is carried out to investigate the influence of the partitioning membranes of the brain and the neck in head injury analysis through free-vibration analysis and transient analysis. In free-vibration analysis, the first five modal frequencies are calculated, and in transient analysis intracranial pressure and maximum shear stress in the brain are determined for a given occipital impact load.

Effect of ABCD transformations on beam paraxiality.

PubMed

Vaveliuk, Pablo; Martinez-Matos, Oscar

2011-12-19

The limits of the paraxial approximation for a laser beam under ABCD transformations is established through the relationship between a parameter concerning the beam paraxiality, the paraxial estimator, and the beam second-order moments. The applicability of such an estimator is extended to an optical system composed by optical elements as mirrors and lenses and sections of free space, what completes the analysis early performed for free-space propagation solely. As an example, the paraxiality of a system composed by free space and a spherical thin lens under the propagation of Hermite-Gauss and Laguerre-Gauss modes is established. The results show that the the paraxial approximation fails for a certain feasible range of values of main parameters. In this sense, the paraxial estimator is an useful tool to monitor the limits of the paraxial optics theory under ABCD transformations.

Phase structure of completely asymptotically free SU(Nc) models with quarks and scalar quarks

NASA Astrophysics Data System (ADS)

Hansen, F. F.; Janowski, T.; Langæble, K.; Mann, R. B.; Sannino, F.; Steele, T. G.; Wang, Z. W.

2018-03-01

We determine the phase diagram of completely asymptotically free SU (Nc) gauge theories featuring Ns complex scalars and Nf Dirac quarks transforming according to the fundamental representation of the gauge group. The analysis is performed at the maximum known order in perturbation theory. We unveil a very rich dynamics and associated phase structure. Intriguingly, we discover that the completely asymptotically free conditions guarantee that the infrared dynamics displays long-distance conformality, and in a regime when perturbation theory is applicable. We conclude our analysis by determining the quantum corrected potential of the model and summarizing the possible patterns of radiative symmetry breaking. These models are of potential phenomenological interest as either elementary or composite ultraviolet finite extensions of the standard model.

Enteric polymers as acidifiers for the pH-independent sustained delivery of a weakly basic drug salt from coated pellets.

PubMed

Körber, Martin; Ciper, Mesut; Hoffart, Valerie; Pearnchob, Nantharat; Walther, Mathias; Macrae, Ross J; Bodmeier, Roland

2011-08-01

Weakly basic drugs and their salts exhibit a decrease in aqueous solubility at higher pH, which can result in pH-dependent or even incomplete release of these drugs from extended release formulations. The objective of this study was to evaluate strategies to set-off the very strong pH-dependent solubility (solubility: 80 mg/ml at pH 2 and 0.02 mg/ml at pH 7.5, factor 4000) of a mesylate salt of weakly basic model drug (pK(a) 6.5), in order to obtain pH-independent extended drug release. Three approaches for pH-independent release were investigated: (1) organic acid addition in the core, (2) enteric polymer addition to the extended release coating and (3) an enteric polymer subcoating below the extended release coating. The layering of aspartic acid onto drug cores as well as the coating of drug cores with an ethylcellulose/Eudragit L (enteric polymer) blend were not effective to avoid the formation of the free base at pH 7.5 and thus failed to significantly improve the completeness of the release compared to standard ethylcellulose/hydroxypropyl cellulose (EC/HPC)-coated drug pellets. Interestingly, the incorporation of an enteric polymer layer underneath the EC/HPC coating decreased the free base formation at pH 7.5 and thus resulted in a more complete release of up to 90% of the drug loading over 18 h. The release enhancing effect was attributed to an extended acidification through the enteric polymer layer. Flexible release patterns with approximately pH-independent characteristics were successfully achieved. Copyright © 2011 Elsevier B.V. All rights reserved.

Computation of turbulent high speed mixing layers using a two-equation turbulence model

NASA Technical Reports Server (NTRS)

Narayan, J. R.; Sekar, B.

1991-01-01

A two-equation turbulence model was extended to be applicable for compressible flows. A compressibility correction based on modelling the dilational terms in the Reynolds stress equations were included in the model. The model is used in conjunction with the SPARK code for the computation of high speed mixing layers. The observed trend of decreasing growth rate with increasing convective Mach number in compressible mixing layers is well predicted by the model. The predictions agree well with the experimental data and the results from a compressible Reynolds stress model. The present model appears to be well suited for the study of compressible free shear flows. Preliminary results obtained for the reacting mixing layers are included.

Biological phosphorus removal in an extended ASM2 model: Roles of extracellular polymeric substances and kinetic modeling.

PubMed

Yang, Shan-Shan; Pang, Ji-Wei; Guo, Wan-Qian; Yang, Xiao-Yin; Wu, Zhong-Yang; Ren, Nan-Qi; Zhao, Zhi-Qing

2017-05-01

This paper presents the results of an extended ASM2 model for the modeling and calibration of the role of extracellular polymeric substances (EPS) in phosphorus (P) removal in an anaerobic-aerobic process. In this extended ASM2 model, two new components, the bound EPS (X EPS ) and the soluble EPS (S EPS ), are introduced. Compared with the ASM2, 7.71, 8.53, and 9.28% decreases in polyphosphate (polyP) were observed in the extended ASM2 in three sequencing batch reactors feeding with different COD/P ratios, indicating that 7.71-9.28% of P in the liquid was adsorbed by EPS. Sensitive analysis indicated that, five parameters were the significant influential parameters and had been chosen for further model calibration by using the least square method to simulate by MATLAB. This extended ASM2 has been successfully established to simulate the output variables and provides a useful reference for the mathematic simulations of the role of EPS in biological phosphorus removal process. Copyright © 2017. Published by Elsevier Ltd.

Interaction of the sonic boom with atmospheric turbulence

NASA Technical Reports Server (NTRS)

Rusak, Zvi; Cole, Julian D.

1994-01-01

Theoretical research was carried out to study the effect of free-stream turbulence on sonic boom pressure fields. A new transonic small-disturbance model to analyze the interactions of random disturbances with a weak shock was developed. The model equation has an extended form of the classic small-disturbance equation for unsteady transonic aerodynamics. An alternative approach shows that the pressure field may be described by an equation that has an extended form of the classic nonlinear acoustics equation that describes the propagation of sound beams with narrow angular spectrum. The model shows that diffraction effects, nonlinear steepening effects, focusing and caustic effects and random induced vorticity fluctuations interact simultaneously to determine the development of the shock wave in space and time and the pressure field behind it. A finite-difference algorithm to solve the mixed type elliptic-hyperbolic flows around the shock wave was also developed. Numerical calculations of shock wave interactions with various deterministic and random fluctuations will be presented in a future report.

A model of free-living gait: A factor analysis in Parkinson's disease.

PubMed

Morris, Rosie; Hickey, Aodhán; Del Din, Silvia; Godfrey, Alan; Lord, Sue; Rochester, Lynn

2017-02-01

Gait is a marker of global health, cognition and falls risk. Gait is complex, comprised of multiple characteristics sensitive to survival, age and pathology. Due to covariance amongst characteristics, conceptual gait models have been established to reduce redundancy and aid interpretation. Previous models have been derived from laboratory gait assessments which are costly in equipment and time. Body-worn monitors (BWM) allow for free-living, low-cost and continuous gait measurement and produce similar covariant gait characteristics. A BWM gait model from both controlled and free-living measurement has not yet been established, limiting utility. 103 control and 67 PD participants completed a controlled laboratory assessment; walking for two minutes around a circuit wearing a BWM. 89 control and 58 PD participants were assessed in free-living, completing normal activities for 7 days wearing a BWM. Fourteen gait characteristics were derived from the BWM, selected according to a previous model. Principle component analysis derived factor loadings of gait characteristics. Four gait domains were derived for both groups and conditions; pace, rhythm, variability and asymmetry. Domains totalled 84.84% and 88.43% of variance for controlled and 90.00% and 93.03% of variance in free-living environments for control and PD participants respectively. Gait characteristic loading was unambiguous for all characteristics apart from gait variability which demonstrated cross-loading for both groups and environments. The model was highly congruent with the original model. The conceptual gait models remained stable using a BWM in controlled and free-living environments. The model became more discrete supporting utility of the gait model for free-living gait. Copyright © 2016 Elsevier B.V. All rights reserved.

Monitoring Salmonella, Campylobacter, Escherichia coli and Staphylococcus aureus in traditional free-range 'Label Rouge' broiler production: a 23-year survey programme.

PubMed

Salvat, G; Guyot, M; Protino, J

2017-01-01

'Label Rouge' broiler free-range carcasses have been monitored since 1991, and broiler flocks since 2010, for contamination by the main foodborne zoonotic bacteria. Initially, the monitoring plan mainly focused on the surveillance of Salmonella, and on indicators of the overall microbiological quality of free-range broiler carcasses such as Staphylococcus aureus and coliforms, but was extended in 2007 to include Campylobacter enumeration on carcasses and in 2010, to Salmonella in the environment of live birds. Salmonella contamination of free-range broiler carcasses rose to a peak of 16% in 1994 but less than 1% of carcasses are now regularly found to be positive. Indicators of the overall microbiological quality of carcasses are also improving. These results correlate with the low prevalence of Salmonella in free-range broiler breeding and production flocks, and with the continuous improvement of hazard analysis and critical control points in slaughterhouses, the implementation of a good manufacturing practice guide since 1997 and the application of EU regulations on Salmonella since 1998 in France. Regarding Campylobacter counts on carcasses, the situation has been improving continuously over the last few years, even if 2·5% of the carcasses are still contaminated by more than 1000 Campylobacter per g of skin. Although the current control system focusing on Salmonella is based on firm epidemiologic data and offers effective means of control (e.g. slaughtering of positive breeder flocks), existing information on Campylobacter makes it more difficult to formulate an effective control plan for free-range broilers, due to their particular exposure to environmental contamination. This long-term surveillance programme provided an extended view of the evolution of the contamination of free-range broilers and a direct measurement of the impact of mandatory and profession-driven interventions on the microbiological quality of carcasses. © 2016 The Society for Applied Microbiology.

Conical Euler analysis and active roll suppression for unsteady vortical flows about rolling delta wings

NASA Technical Reports Server (NTRS)

Lee-Rausch, Elizabeth M.; Batina, John T.

1993-01-01

A conical Euler code was developed to study unsteady vortex-dominated flows about rolling, highly swept delta wings undergoing either forced motions or free-to-roll motions that include active roll suppression. The flow solver of the code involves a multistage, Runge-Kutta time-stepping scheme that uses a cell-centered, finite-volume, spatial discretization of the Euler equations on an unstructured grid of triangles. The code allows for the additional analysis of the free to-roll case by simultaneously integrating in time the rigid-body equation of motion with the governing flow equations. Results are presented for a delta wing with a 75 deg swept, sharp leading edge at a free-stream Mach number of 1.2 and at 10 deg, 20 deg, and 30 deg angle of attack alpha. At the lower angles of attack (10 and 20 deg), forced-harmonic analyses indicate that the rolling-moment coefficients provide a positive damping, which is verified by free-to-roll calculations. In contrast, at the higher angle of attack (30 deg), a forced-harmonic analysis indicates that the rolling-moment coefficient provides negative damping at the small roll amplitudes. A free-to-roll calculation for this case produces an initially divergent response, but as the amplitude of motion grows with time, the response transitions to a wing-rock type of limit cycle oscillation, which is characteristic of highly swept delta wings. This limit cycle oscillation may be actively suppressed through the use of a rate-feedback control law and antisymmetrically deflected leading-edge flaps. Descriptions of the conical Euler flow solver and the free-to roll analysis are included in this report. Results are presented that demonstrate how the systematic analysis of the forced response of the delta wing can be used to predict the stable, neutrally stable, and unstable free response of the delta wing. These results also give insight into the flow physics associated with unsteady vortical flows about delta wings undergoing forced motions and free-to-roll motions, including the active suppression of the wing-rock type phenomenon. The conical Euler methodology developed is directly extend able to three-dimensional calculations.

Some Notes on Neutron Up-Scattering and the Doppler-Broadening of High-Z Scattering Resonances

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

Parsons, Donald Kent

When neutrons are scattered by target nuclei at elevated temperatures, it is entirely possible that the neutron will actually gain energy (i.e., up-scatter) from the interaction. This phenomenon is in addition to the more usual case of the neutron losing energy (i.e., down-scatter). Furthermore, the motion of the target nuclei can also cause extended neutron down-scattering, i.e., the neutrons can and do scatter to energies lower than predicted by the simple asymptotic models. In recent years, more attention has been given to temperature-dependent scattering cross sections for materials in neutron multiplying systems. This has led to the inclusion of neutronmore » up-scatter in deterministic codes like Partisn and to free gas scattering models for material temperature effects in Monte Carlo codes like MCNP and cross section processing codes like NJOY. The free gas scattering models have the effect of Doppler Broadening the scattering cross section output spectra in energy and angle. The current state of Doppler-Broadening numerical techniques used at Los Alamos for scattering resonances will be reviewed, and suggestions will be made for further developments. The focus will be on the free gas scattering models currently in use and the development of new models to include high-Z resonance scattering effects. These models change the neutron up-scattering behavior.« less

A Time-Space Symmetry Based Cylindrical Model for Quantum Mechanical Interpretations

NASA Astrophysics Data System (ADS)

Vo Van, Thuan

2017-12-01

Following a bi-cylindrical model of geometrical dynamics, our study shows that a 6D-gravitational equation leads to geodesic description in an extended symmetrical time-space, which fits Hubble-like expansion on a microscopic scale. As a duality, the geodesic solution is mathematically equivalent to the basic Klein-Gordon-Fock equations of free massive elementary particles, in particular, the squared Dirac equations of leptons. The quantum indeterminism is proved to have originated from space-time curvatures. Interpretation of some important issues of quantum mechanical reality is carried out in comparison with the 5D space-time-matter theory. A solution of lepton mass hierarchy is proposed by extending to higher dimensional curvatures of time-like hyper-spherical surfaces than one of the cylindrical dynamical geometry. In a result, the reasonable charged lepton mass ratios have been calculated, which would be tested experimentally.

Extended pancreatectomy as defined by the ISGPS: useful in selected cases of pancreatic cancer but invaluable in other complex pancreatic tumors.

PubMed

Mitra, Abhishek; Pai, Esha; Dusane, Rohit; Ranganathan, Priya; DeSouza, Ashwin; Goel, Mahesh; Shrikhande, Shailesh V

2018-03-01

Extended pancreatectomy aimed at R0 resection of pancreatic tumors with adjacent vessel and organ involvement may be the only option for cure. This study was done with an objective to analyze the short- and long-term outcomes of extended pancreatic resections. All pancreatectomies performed between 2006 and 2015 were included. The pancreatectomies were classified as standard or extended, as per the International Study Group for Pancreatic Surgery. All surgical complications and terminologies were according to Clavien-Dindo classification and International Study Group for Pancreatic Surgery guidelines. Morbidity and mortality were primary outcomes and disease-free survival was a secondary outcome. Sixty-three extended and 620 standard pancreatectomies were performed. Major morbidity (Clavien grades III, IV and V) (37 vs. 29%, p = 0.21) and mortality (6 vs. 4%, p = 0.3) for extended pancreatectomies were comparable to those for standard pancreatectomies. Blood loss > 855 ml, need for blood transfusion, and tumor size were independent risk factors for morbidity, and the latter two for mortality. Standard pancreatectomies were associated with better 3-year disease-free survival than extended pancreatectomies (67 vs. 41%, p < 0.001). Extended pancreatectomies resulted in a significantly better median disease-free survival for non-pancreatic adenocarcinoma vs. pancreatic adenocarcinoma (33.3 vs. 9.5 months, p = 0.01). Extended pancreatectomies resulted in similar peri-operative morbidity and mortality compared to standard pancreatectomies. Although the survival of patients undergoing these complex procedures is inferior to standard pancreatectomies, they should be undertaken not only in selected cases of pancreatic cancer but even more so in other complex pancreatic tumors.

An extended car-following model considering the acceleration derivative in some typical traffic environments

NASA Astrophysics Data System (ADS)

Zhou, Tong; Chen, Dong; Liu, Weining

2018-03-01

Based on the full velocity difference and acceleration car-following model, an extended car-following model is proposed by considering the vehicle’s acceleration derivative. The stability condition is given by applying the control theory. Considering some typical traffic environments, the results of theoretical analysis and numerical simulation show the extended model has a more actual acceleration of string vehicles than that of the previous models in starting process, stopping process and sudden brake. Meanwhile, the traffic jams more easily occur when the coefficient of vehicle’s acceleration derivative increases, which is presented by space-time evolution. The results confirm that the vehicle’s acceleration derivative plays an important role in the traffic jamming transition and the evolution of traffic congestion.

Pituitary-ovarian hormone levels and symptoms in oral contraceptive users: comparison of a 21/7-day and extended regimen.

PubMed

Kuehl, Thomas J; Speikermann, A Michael; Willis, Sherilyn A; Coffee, Andrea; Sulak, Patricia J

2008-04-01

To compare hormone levels and symptoms during transition from standard to extended oral contraceptive (OC) regimens. A prospective analysis of follicle-stimulating hormone (FSH), luteinizing hormone (LH), estradiol, and inhibin-B levels with symptoms during 21/7-day vs. 168/7-day extended OCs containing 3 mg of drosperinone and 30 mcg of ethinyl estradiol. Blood samples were obtained from 10 subjects in each of 4 weeks in the 21/7 regimen, in the first 6 weeks of the extended regimen, and again the week before, the week of and the week after the 7-day hormone-free interval (HFI) at the end of the extended regimen. All 4 hormones followed a cyclic pattern with decreasing levels during the 3 active pill weeks of the 21/7 cycle, followed by an increase during the 7-day HFI, which continued into the extended regimen. Levels then decreased during the extended regimen and remained low at week 24. During the 7-day HFI after the extended regimen FSH and LH again increased above baseline (p > 0.07). Hormone withdrawal symptoms increased at the end of 21 active pills with increasing severity during the 7-day HFI. Absence of pituitary and ovarian suppression associated with HFI leads to fluctuations in hormones and associated hormone withdrawal symptoms.

Parameter identification for nonlinear aerodynamic systems

NASA Technical Reports Server (NTRS)

Pearson, Allan E.

1990-01-01

Parameter identification for nonlinear aerodynamic systems is examined. It is presumed that the underlying model can be arranged into an input/output (I/O) differential operator equation of a generic form. The algorithm estimation is especially efficient since the equation error can be integrated exactly given any I/O pair to obtain an algebraic function of the parameters. The algorithm for parameter identification was extended to the order determination problem for linear differential system. The degeneracy in a least squares estimate caused by feedback was addressed. A method of frequency analysis for determining the transfer function G(j omega) from transient I/O data was formulated using complex valued Fourier based modulating functions in contrast with the trigonometric modulating functions for the parameter estimation problem. A simulation result of applying the algorithm is given under noise-free conditions for a system with a low pass transfer function.

Committor of elementary reactions on multistate systems

NASA Astrophysics Data System (ADS)

Király, Péter; Kiss, Dóra Judit; Tóth, Gergely

2018-04-01

In our study, we extend the committor concept on multi-minima systems, where more than one reaction may proceed, but the feasible data evaluation needs the projection onto partial reactions. The elementary reaction committor and the corresponding probability density of the reactive trajectories are defined and calculated on a three-hole two-dimensional model system explored by single-particle Langevin dynamics. We propose a method to visualize more elementary reaction committor functions or probability densities of reactive trajectories on a single plot that helps to identify the most important reaction channels and the nonreactive domains simultaneously. We suggest a weighting for the energy-committor plots that correctly shows the limits of both the minimal energy path and the average energy concepts. The methods also performed well on the analysis of molecular dynamics trajectories of 2-chlorobutane, where an elementary reaction committor, the probability densities, the potential energy/committor, and the free-energy/committor curves are presented.

A Path Analysis of Pre-Service Teachers' Attitudes to Computer Use: Applying and Extending the Technology Acceptance Model in an Educational Context

ERIC Educational Resources Information Center

Teo, Timothy

2010-01-01

The purpose of this study is to examine pre-service teachers' attitudes to computers. This study extends the technology acceptance model (TAM) framework by adding subjective norm, facilitating conditions, and technological complexity as external variables. Results show that the TAM and subjective norm, facilitating conditions, and technological…

Operative Method for Transverse Colon Carcinoma: Transverse Colectomy Versus Extended Colectomy.

PubMed

Chong, Choon Seng; Huh, Jung Wook; Oh, Bo Young; Park, Yoon Ah; Cho, Yong Beom; Yun, Seong Hyeon; Kim, Hee Cheol; Lee, Woo Yong

2016-07-01

The type of surgery performed for primary transverse colon cancer varies based on tumor characteristics and surgeon perspective. The optimal oncological outcome following different surgical options has not been clearly established, and transverse colectomy has shown oncological equivalence only in small cohort studies. Our aim was to compare long-term oncological outcomes after transverse colectomy versus extended resection for transverse colon cancer. This study is a retrospective review of prospectively collected data. This study was conducted at a tertiary care hospital. All patients treated for transverse colon cancer at the Samsung Medical Center between 1995 and 2013 were included. Oncological outcomes were compared between 2 groups of patients: a transverse colectomy group and an extended colectomy group (which included extended right hemicolectomy and left hemicolectomy). A total of 1066 patients were included, of whom 750 (70.4%) underwent extended right hemicolectomy, 127 (11.9%) underwent transverse colectomy, and 189 (17.7%) underwent left hemicolectomy. According to univariate analysis, surgical approach, histological type, tumor morphology, cancer T and N stage, cancer size, and lymphovascular invasion were significant factors contributing to disease-free survival (DFS). However, as seen in multivariate analysis, only node-positive disease (HR = 2.035 (1.188-3.484)), tumors with ulcerative morphology (HR = 3.643 (1.132-11.725)), and the presence of vascular invasion (HR = 2.569 (1.455-4.538)) were significant factors for DFS. Further analysis with a propensity-matched cohort between the transverse and extended colectomy groups demonstrated no significant differences in DFS and overall survival. This study was limited because it was performed at a single institution and it was retrospective in nature. In terms of perioperative and oncological outcomes, transverse colectomy and extended colectomy did not differ despite a shorter specimen length and fewer lymph nodes harvested in the transverse colectomy group. Independent prognostic factors for DFS were node-positive disease, the presence of vascular invasion, and ulcerative morphology.

Nucleic acid detection methods

DOEpatents

Smith, C.L.; Yaar, R.; Szafranski, P.; Cantor, C.R.

1998-05-19

The invention relates to methods for rapidly determining the sequence and/or length a target sequence. The target sequence may be a series of known or unknown repeat sequences which are hybridized to an array of probes. The hybridized array is digested with a single-strand nuclease and free 3{prime}-hydroxyl groups extended with a nucleic acid polymerase. Nuclease cleaved heteroduplexes can be easily distinguish from nuclease uncleaved heteroduplexes by differential labeling. Probes and target can be differentially labeled with detectable labels. Matched target can be detected by cleaving resulting loops from the hybridized target and creating free 3-hydroxyl groups. These groups are recognized and extended by polymerases added into the reaction system which also adds or releases one label into solution. Analysis of the resulting products using either solid phase or solution. These methods can be used to detect characteristic nucleic acid sequences, to determine target sequence and to screen for genetic defects and disorders. Assays can be conducted on solid surfaces allowing for multiple reactions to be conducted in parallel and, if desired, automated. 18 figs.

A prospective study evaluating duration of swine breeding herd PRRS virus-free status and its relationship with measured risk.

PubMed

Holtkamp, Derald J; Yeske, Paul E; Polson, Dale D; Melody, Jamie L; Philips, Reid C

2010-09-01

A variety of methods for eliminating the PRRS virus from pig production sites have been successfully applied. However, success in maintaining a PRRS virus-free status for extended periods of time following elimination has been inconsistent and unpredictable. The objective of this study was to evaluate whether risks measured using version 1 of the American Association of Swine Veterinarians (AASV) PRRS Risk Assessment for the Breeding Herd, season of year and method by which swine breeding herd sites were established PRRS virus-free were associated with how long they retained their virus-free status. Thirty-three swine farrow-to-wean breeding herd sites that were established as PRRS virus-free by either populating a new site with virus-free breeding animals or by completely depopulating the site and repopulating with PRRS virus-free breeding animals were enrolled in this study. Survival analysis, using the Cox proportional hazards model and Kaplan-Meier survival curves, was performed where the outcome was the duration of time PRRS virus-free breeding herd sites remained virus-free ("survived"). Covariates evaluated included the internal and external risk scores measured by the PRRS Risk Assessment for the Breeding Herd as well as the season and the method by which the site was established free of the PRRS virus. All but 5 (15%) of the 33 sites became positive to the PRRS virus during the course of the study and approximately 40% became positive within 1 year from when they were established free of the PRRS virus. A higher external risk score was associated with a greater risk of becoming positive to the PRRS virus and shorter survival times. The internal risk score was not significantly associated with survival. Establishing breeding herd sites free of the PRRS virus in winter months (November through February) was associated with a greater risk of becoming positive to the PRRS virus and shorter survival times compared to those established in non-winter months. The association between the risk of becoming positive to the PRRS virus and the external risk score was confounded by the method the site was established PRRS virus-free. 2010 Elsevier B.V. All rights reserved.

Enhancing the Dependability of Complex Missions Through Automated Analysis

DTIC Science & Technology

2013-09-01

triangular or self - referential relationships. The Semantic Web Rule Language (SWRL)—a W3C-approved OWL extension—addresses some of these limitations by...SWRL extends OWL with Horn-like rules that can model complex relational structures and self - referential relationships; Prolog extends OWL+SWRL with the...8]. Additionally, multi-agent model checking has been used to verify OWL-S process models [9]. OWL is a powerful knowledge representation formalism

The road to smoke-free legislation in Ireland.

PubMed

Currie, Laura M; Clancy, Luke

2011-01-01

To describe the process through which Ireland changed its policies towards smoking in work-places and distil lessons for others implementing or extending smoke-free laws. This analysis is informed by a review of secondary sources including a commissioned media analysis, documentary analysis and key informant interviews with policy actors who provide insight into the process of smoke-free policy development. The policy analysis techniques used include the development of a time-line for policy reform, stakeholder analysis, policy mapping techniques, impact analysis through use of secondary data and a review process. The policy analysis triangle, which highlights the importance of examining policy content, context, actors and processes, will be used as an analytical framework. The importance of the political, economic, social and cultural context emerged clearly. The interaction of the context with the policy process both in identification of need for policy and its formulation demonstrated the opportunity for advocates to exert influence at all points of the process. The campaign to support the legislation had the following characteristics: a sustained consistent simple health message, sustained political leadership/commitment, a strong coalition between the Health Alliance, the Office of Tobacco Control and the Department of Health and Children, with cross-party political support and trade union support. The public and the media support clearly defined the benefit of deliberate and consistent planning and organization of a communication strategy. The Irish smoke-free legislation was a success as a policy initiative because of timing, dedication, planning, implementation and the existence of strong leadership and a powerful convinced credible political champion. © 2010 The Authors, Addiction © 2010 Society for the Study of Addiction.

Analysis of Physical and Numerical Factors for Prediction of UV Radiation from High Altitude Two-Phase Plumes

DTIC Science & Technology

2008-05-30

varies from continuum inside the nozzle, to transitional in the near field, to free molecular in the far field of the plume. The scales of interest vary...unity based on the rocket length. This results in the formation of a viscous shock layer characterized by a bimodal molecular velocity distribution. The...transfer model. Previous analysis21 have shown that the heat transfer model implemented in CFD++ is reproduced closely by the free molecular model

Algorithm For Solution Of Subset-Regression Problems

NASA Technical Reports Server (NTRS)

Verhaegen, Michel

1991-01-01

Reliable and flexible algorithm for solution of subset-regression problem performs QR decomposition with new column-pivoting strategy, enables selection of subset directly from originally defined regression parameters. This feature, in combination with number of extensions, makes algorithm very flexible for use in analysis of subset-regression problems in which parameters have physical meanings. Also extended to enable joint processing of columns contaminated by noise with those free of noise, without using scaling techniques.

Exploring extended scope of practice in dietetics: A systems approach.

PubMed

Ryan, Dominique; Pelly, Fiona; Purcell, Elizabeth

2017-09-01

The aim of this study was to explore health professionals' perceptions of an extended scope of a practice clinic, and develop a framework using a systems approach to facilitate extended scope models across various health settings. A qualitative investigation using semi-structured interviews with four health professionals involved in an extended scope dietitian-led gastroenterology clinic in a hospital in regional Queensland was conducted. A case study design was utilised to investigate interviewees' perceptions of the clinic. Participants were conveniently, purposively sampled. Transcript analysis involved a descriptive analytical approach. Interviewee responses were coded and categorised into themes, and investigator triangulation was used to ensure consistency between individual analyses. A secondary interpretative analysis was conducted where relationships between key themes were mapped to the Systems Engineering Initiative for Patient Safety work system model. Interviewees identified various factors as vital inputs to the work system. These were categorised into the four key elements: stakeholder support, resources, planning and the dietitian. Clinic outcomes were categorised into the impact on four key groups: patients, the dietitian, the multidisciplinary team and the health system. Mapping of the relationships between inputs and outcomes resulted in an implementation framework for extended scope of practice. Extended scope of practice in dietetics may provide positive outcomes for various stakeholders. However, further development of extended scope roles for dietitians requires increased advocacy and support from governments, professional bodies, training institutions and dietitians. We have developed an implementation framework which can be utilised by health professionals interested in embracing an extended scope model of care. © 2016 Dietitians Association of Australia.

Incorporating drug delivery into an imaging-driven, mechanics-coupled reaction diffusion model for predicting the response of breast cancer to neoadjuvant chemotherapy: theory and preliminary clinical results

NASA Astrophysics Data System (ADS)

Jarrett, Angela M.; Hormuth, David A.; Barnes, Stephanie L.; Feng, Xinzeng; Huang, Wei; Yankeelov, Thomas E.

2018-05-01

Clinical methods for assessing tumor response to therapy are largely rudimentary, monitoring only temporal changes in tumor size. Our goal is to predict the response of breast tumors to therapy using a mathematical model that utilizes magnetic resonance imaging (MRI) data obtained non-invasively from individual patients. We extended a previously established, mechanically coupled, reaction-diffusion model for predicting tumor response initialized with patient-specific diffusion weighted MRI (DW-MRI) data by including the effects of chemotherapy drug delivery, which is estimated using dynamic contrast-enhanced (DCE-) MRI data. The extended, drug incorporated, model is initialized using patient-specific DW-MRI and DCE-MRI data. Data sets from five breast cancer patients were used—obtained before, after one cycle, and at mid-point of neoadjuvant chemotherapy. The DCE-MRI data was used to estimate spatiotemporal variations in tumor perfusion with the extended Kety–Tofts model. The physiological parameters derived from DCE-MRI were used to model changes in delivery of therapy drugs within the tumor for incorporation in the extended model. We simulated the original model and the extended model in both 2D and 3D and compare the results for this five-patient cohort. Preliminary results show reductions in the error of model predicted tumor cellularity and size compared to the experimentally-measured results for the third MRI scan when therapy was incorporated. Comparing the two models for agreement between the predicted total cellularity and the calculated total cellularity (from the DW-MRI data) reveals an increased concordance correlation coefficient from 0.81 to 0.98 for the 2D analysis and 0.85 to 0.99 for the 3D analysis (p  <  0.01 for each) when the extended model was used in place of the original model. This study demonstrates the plausibility of using DCE-MRI data as a means to estimate drug delivery on a patient-specific basis in predictive models and represents a step toward the goal of achieving individualized prediction of tumor response to therapy.

A boundary integral approach in primitive variables for free surface flows

NASA Astrophysics Data System (ADS)

Casciola, C.; Piva, R.

The boundary integral formulation, very efficient for free surface potential flows, was considered for its possible extension to rotational flows either inviscid or viscous. We first analyze a general formulation for unsteady Navier-Stokes equations in primitive variables, which reduces to a representation for the Euler equations in the limiting case of Reynolds infinity. A first simplified model for rotational flows, obtained by decoupling kinematics and dynamics, reduces the integral equations to a known kinematical form whose mathematical and numerical properties have been studied. The dynamics equations to complete the model are obtained for the free surface and the wake. A simple and efficient scheme for the study of the non linear evolution of the wave system and its interaction with the body wake is presented. A steady state version for the calculation of the wave resistance is also reported. A second model was proposed for the simulation of rotational separated regions, by coupling the integral equations in velocity with an integral equation for the vorticity at the body boundary. The same procedure may be extended to include the diffusion of the vorticity in the flowfield. The vortex shedding from a cylindrical body in unsteady motion is discussed, as a first application of the model.

Active disturbance rejection controller of fine tracking system for free space optical communication

NASA Astrophysics Data System (ADS)

Cui, Ning; Liu, Yang; Chen, Xinglin; Wang, Yan

2013-08-01

Free space optical communication is one of the best approaches in future communications. Laser beam's acquisition, pointing and tracking are crucial technologies of free space optical communication. Fine tracking system is important component of APT (acquisition, pointing and tracking) system. It cooperates with the coarse pointing system in executing the APT mission. Satellite platform vibration and disturbance, which reduce received optical power, increase bit error rate and affect seriously the natural performance of laser communication. For the characteristic of satellite platform, an active disturbance rejection controller was designed to reduce the vibration and disturbance. There are three major contributions in the paper. Firstly, the effects of vibration on the inter satellite optical communications were analyzed, and the reasons and characters of vibration of the satellite platform were summarized. The amplitude-frequency response of a filter was designed according to the power spectral density of platform vibration of SILEX (Semiconductor Inter-satellite Laser Experiment), and then the signals of platform vibration were generated by filtering white Gaussian noise using the filter. Secondly, the fast steering mirror is a key component of the fine tracking system for optical communication. The mechanical design and model analysis was made to the tip/tilt mirror driven by the piezoelectric actuator and transmitted by the flexure hinge. The transfer function of the fast steering mirror, camera, D/A data acquisition card was established, and the theory model of transfer function of this system was further obtained. Finally, an active disturbance rejection control method is developed, multiple parallel extended state observers were designed for estimation of unknown dynamics and external disturbance, and the estimated states were used for nonlinear feedback control and compensation to improve system performance. The simulation results show that the designed controller not only accurately estimates and compensates the disturbances, but also realizes the robustness to estimation of unknown dynamics. The controller can satisfy the requirement of fine tracking accuracy for free space optical communication system.

Bleeding profile of a flexible extended regimen of ethinylestradiol/drospirenone in US women: an open-label, three-arm, active-controlled, multicenter study.

PubMed

Jensen, Jeffrey T; Garie, Sona Grossova; Trummer, Dietmar; Elliesen, Jörg

2012-08-01

Unscheduled bleeding may affect satisfaction and compliance with extended oral contraceptive (OC) regimens. The bleeding patterns of two variants of a flexible dosing regimen designed to manage intracyclic bleeding problems during extended cycles were compared with that of a conventional OC regimen. This was a 1-year, open-label, active-controlled, Phase 3 study conducted in the USA. Healthy women (18-45 years) received an ethinylestradiol (EE) 20 mcg/drospirenone 3 mg OC in two flexible extended regimens or in a conventional 24/4 (i.e., 28-day) regimen. The primary regimen [management of intracyclic bleeding (flexible(MIB)) regimen] was an extended dosing regimen that required subjects to initiate 4-day tablet-free intervals after 3 days of breakthrough bleeding/spotting. An alternative extended regimen [active period control (flexible(APC)) regimen] allowed subjects to initiate a 4-day tablet-free interval irrespective of the occurrence of bleeding. Bleeding profiles were compared between treatments. Efficacy and safety outcomes were also assessed. The full analysis set comprised 1864 women (flexible(MIB), N=1406; flexible(APC), N=232; conventional 24/4, N=226). Over 1 year, subjects in the flexible(MIB) group experienced significantly fewer (mean±SD, 40±30) bleeding/spotting days than those in the conventional 24/4 group (52±35). The corresponding value in the flexible(APC) group was 47±33 days. The pregnancy rate in the flexible(MIB) group was 1.65 per 100 woman-years (95% confidence interval, 0.96-2.65). All three regimens were well tolerated. A flexible(MIB) dosing regimen of EE 20 mcg/drospirenone 3 mg is associated with good contraceptive efficacy and fewer bleeding/spotting days than the conventional 24/4 regimen. Copyright © 2012 Elsevier Inc. All rights reserved.

Transition state theory for activated systems with driven anharmonic barriers.

PubMed

Revuelta, F; Craven, Galen T; Bartsch, Thomas; Borondo, F; Benito, R M; Hernandez, Rigoberto

2017-08-21

Classical transition state theory has been extended to address chemical reactions across barriers that are driven and anharmonic. This resolves a challenge to the naive theory that necessarily leads to recrossings and approximate rates because it relies on a fixed dividing surface. We develop both perturbative and numerical methods for the computation of a time-dependent recrossing-free dividing surface for a model anharmonic system in a solvated environment that interacts strongly with an oscillatory external field. We extend our previous work, which relied either on a harmonic approximation or on periodic force driving. We demonstrate that the reaction rate, expressed as the long-time flux of reactive trajectories, can be extracted directly from the stability exponents, namely, Lyapunov exponents, of the moving dividing surface. Comparison to numerical results demonstrates the accuracy and robustness of this approach for the computation of optimal (recrossing-free) dividing surfaces and reaction rates in systems with Markovian solvation forces. The resulting reaction rates are in strong agreement with those determined from the long-time flux of reactive trajectories.

Passively Enhancing Convection Heat Transfer Around Cylinder Using Shrouds

NASA Astrophysics Data System (ADS)

Samaha, Mohamed A.; Kahwaji, Ghalib Y.

2017-11-01

Natural convection heat transfer around a horizontal cylinder has received considerable attention through decades since it has been used in several viable applications. However, investigations into passively enhancement of the free convective cooling using external walls and chimney effect are lacking. In this work, a numerical simulation to study natural convection from a horizontal cylinder configured with semicircular shrouds with an expended chimney is employed. The fluid flow and convective heat transfer around the cylinder are modeled. The bare cylinder is also simulated for comparison. The present study are aimed at improving our understanding of the parameters advancing the free convective cooling of the cylinder implemented with the shrouds configuration. For validation, the present results for the bare tube are compared with data reported in the literature. The numerical simulations indicate that applying the shrouds configuration with extended chimney to a tube promotes the convection heat transfer from the cylinder. Such a method is less expensive and simpler in design than other configurations (e.g. utilizing extended surfaces, fins), making the technology more practical for industrial productions, especially for cooling systems. Dubai Silicon Oasis Authority (DSOA) Grants.

Detecting Outliers in Factor Analysis Using the Forward Search Algorithm

ERIC Educational Resources Information Center

Mavridis, Dimitris; Moustaki, Irini

2008-01-01

In this article we extend and implement the forward search algorithm for identifying atypical subjects/observations in factor analysis models. The forward search has been mainly developed for detecting aberrant observations in regression models (Atkinson, 1994) and in multivariate methods such as cluster and discriminant analysis (Atkinson, Riani,…

Visualized analysis of mixed numeric and categorical data via extended self-organizing map.

PubMed

Hsu, Chung-Chian; Lin, Shu-Han

2012-01-01

Many real-world datasets are of mixed types, having numeric and categorical attributes. Even though difficult, analyzing mixed-type datasets is important. In this paper, we propose an extended self-organizing map (SOM), called MixSOM, which utilizes a data structure distance hierarchy to facilitate the handling of numeric and categorical values in a direct, unified manner. Moreover, the extended model regularizes the prototype distance between neighboring neurons in proportion to their map distance so that structures of the clusters can be portrayed better on the map. Extensive experiments on several synthetic and real-world datasets are conducted to demonstrate the capability of the model and to compare MixSOM with several existing models including Kohonen's SOM, the generalized SOM and visualization-induced SOM. The results show that MixSOM is superior to the other models in reflecting the structure of the mixed-type data and facilitates further analysis of the data such as exploration at various levels of granularity.

Tube Bulge Process : Theoretical Analysis and Finite Element Simulations

NASA Astrophysics Data System (ADS)

Velasco, Raphael; Boudeau, Nathalie

2007-05-01

This paper is focused on the determination of mechanics characteristics for tubular materials, using tube bulge process. A comparative study is made between two different models: theoretical model and finite element analysis. The theoretical model is completely developed, based first on a geometrical analysis of the tube profile during bulging, which is assumed to strain in arc of circles. Strain and stress analysis complete the theoretical model, which allows to evaluate tube thickness and state of stress, at any point of the free bulge region. Free bulging of a 304L stainless steel is simulated using Ls-Dyna 970. To validate FE simulations approach, a comparison between theoretical and finite elements models is led on several parameters such as: thickness variation at the free bulge region pole with bulge height, tube thickness variation with z axial coordinate, and von Mises stress variation with plastic strain. Finally, the influence of geometrical parameters deviations on flow stress curve is observed using analytical model: deviations of the tube outer diameter, its initial thickness and the bulge height measurement are taken into account to obtain a resulting error on plastic strain and von Mises stress.

Temporal Expression-based Analysis of Metabolism

PubMed Central

Segrè, Daniel

2012-01-01

Metabolic flux is frequently rerouted through cellular metabolism in response to dynamic changes in the intra- and extra-cellular environment. Capturing the mechanisms underlying these metabolic transitions in quantitative and predictive models is a prominent challenge in systems biology. Progress in this regard has been made by integrating high-throughput gene expression data into genome-scale stoichiometric models of metabolism. Here, we extend previous approaches to perform a Temporal Expression-based Analysis of Metabolism (TEAM). We apply TEAM to understanding the complex metabolic dynamics of the respiratorily versatile bacterium Shewanella oneidensis grown under aerobic, lactate-limited conditions. TEAM predicts temporal metabolic flux distributions using time-series gene expression data. Increased predictive power is achieved by supplementing these data with a large reference compendium of gene expression, which allows us to take into account the unique character of the distribution of expression of each individual gene. We further propose a straightforward method for studying the sensitivity of TEAM to changes in its fundamental free threshold parameter θ, and reveal that discrete zones of distinct metabolic behavior arise as this parameter is changed. By comparing the qualitative characteristics of these zones to additional experimental data, we are able to constrain the range of θ to a small, well-defined interval. In parallel, the sensitivity analysis reveals the inherently difficult nature of dynamic metabolic flux modeling: small errors early in the simulation propagate to relatively large changes later in the simulation. We expect that handling such “history-dependent” sensitivities will be a major challenge in the future development of dynamic metabolic-modeling techniques. PMID:23209390

Targeting GPR30 in Abiraterone and MDV3100 Resistant Prostate Cancer

DTIC Science & Technology

2016-10-01

environment in vivo. We had previously demonstrated that G-1 inhibited growth in cell culture experiments and a hormone -independent PC-3Published by...coupled receptor 30 (GPR30) is a seven-transmembrane estrogen receptor and activation by its specific agonist G-1 inhibited growth in multiple...significantly inhibited the growth and extended the progression-free survival of patient-derived xenograft models that are sensitive (LuCaP 136CR, P

Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.

PubMed

Ding, Xinqiang; Vilseck, Jonah Z; Hayes, Ryan L; Brooks, Charles L

2017-06-13

λ-dynamics is a generalized ensemble method for alchemical free energy calculations. In traditional λ-dynamics, the alchemical switch variable λ is treated as a continuous variable ranging from 0 to 1 and an empirical estimator is utilized to approximate the free energy. In the present article, we describe an alternative formulation of λ-dynamics that utilizes the Gibbs sampler framework, which we call Gibbs sampler-based λ-dynamics (GSLD). GSLD, like traditional λ-dynamics, can be readily extended to calculate free energy differences between multiple ligands in one simulation. We also introduce a new free energy estimator, the Rao-Blackwell estimator (RBE), for use in conjunction with GSLD. Compared with the current empirical estimator, the advantage of RBE is that RBE is an unbiased estimator and its variance is usually smaller than the current empirical estimator. We also show that the multistate Bennett acceptance ratio equation or the unbinned weighted histogram analysis method equation can be derived using the RBE. We illustrate the use and performance of this new free energy computational framework by application to a simple harmonic system as well as relevant calculations of small molecule relative free energies of solvation and binding to a protein receptor. Our findings demonstrate consistent and improved performance compared with conventional alchemical free energy methods.

The role of topotecan for extending the platinum-free interval in recurrent ovarian cancer: an in vitro model.

PubMed

Horowitz, Neil S; Hua, Jun; Gibb, Randall K; Mutch, David G; Herzog, Thomas J

2004-07-01

Topotecan, a novel topoisomerase-I inhibitor, is an active agent of second-line chemotherapy for extending the platinum-free interval (PFI) and improving the chances of a response to platinum in recurrent ovarian cancer patients. The aim of this study was to understand the molecular mechanism of topotecan-based second-line chemotherapy through an in vitro cell culture model and to gain clinical insight into sequencing issues for second-line treatment with novel agents versus retreatment with platinum. The human ovarian cancer cell line A2780 and the cisplatin resistance cell line A2780-CR were separately seeded in 6-well cell culture plates and then exposed to multiple concentrations of cisplatin plus paclitaxel or topotecan for 7 days. Surviving cells were recovered and cultured in drug-free media for 3 weeks and then replated in a 96-well microtiter plate. The LD(50) for these cells was determined by a cytotoxic MTT assay after exposure to multiple clinically relevant concentrations of cisplatin or topotecan. Surviving cells were cultured in drug-free media for an additional 4 weeks at which time the LD(50) was reassessed for each cell population by a second MTT assay. Using RT-PCR and Northern blot hybridization to measure mRNA expression, the molecular profile of these cells in terms of resistance was evaluated for the multidrug-resistant gene (MDR-1), multidrug-resistant protein (MRP), Topoisomerase-I, and beta-Actin. The LD(50) to cisplatin was unchanged in A2780-CR cells treated by topotecan. Those A2780-CR cells originally exposed to higher concentrations of cisplatin became more resistant to cisplatin in the MTT assays, while those A2780-CR cell lines treated with a combination of lower cisplatin concentrations and paclitaxel became more sensitive to cisplatin in the MTT assay (P < 0.01). The second MTT assay demonstrated that the LD(50) for cisplatin in every cell line decreased significantly after a 4-week drug-free interval (P < 0.01). There was no difference in the mRNA expression for MRP or topoisomerase-I regardless of cell line, or type or concentration of chemotherapeutic exposure. The mRNA for MDR-1 was uniquely overexpressed in the cisplatin-resistant cell line A2780-CR9 initially treated with low doses of cisplatin and paclitaxel, but was not amplified in A2780 (P < 0.01). The acquired resistance to cisplatin in A2780 is potentially due to P-glycoprotein-mediated multidrug resistance. This acquired resistance to cisplatin is an unstable phenotype in that some cell populations become sensitive after a drug-free interval and topotecan treatment. This reversal of resistance, however, does not appear to be simply due to loss of MDR-1 expression. While in vivo confirmation is required, agents with novel mechanisms of action offer a strategy to extend the platinum-free interval and thereby improve survival in patients with recurrent ovarian cancer.

Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations.

PubMed

Jiang, Wei; Roux, Benoît

2010-07-01

Free Energy Perturbation with Replica Exchange Molecular Dynamics (FEP/REMD) offers a powerful strategy to improve the convergence of free energy computations. In particular, it has been shown previously that a FEP/REMD scheme allowing random moves within an extended replica ensemble of thermodynamic coupling parameters "lambda" can improve the statistical convergence in calculations of absolute binding free energy of ligands to proteins [J. Chem. Theory Comput. 2009, 5, 2583]. In the present study, FEP/REMD is extended and combined with an accelerated MD simulations method based on Hamiltonian replica-exchange MD (H-REMD) to overcome the additional problems arising from the existence of kinetically trapped conformations within the protein receptor. In the combined strategy, each system with a given thermodynamic coupling factor lambda in the extended ensemble is further coupled with a set of replicas evolving on a biased energy surface with boosting potentials used to accelerate the inter-conversion among different rotameric states of the side chains in the neighborhood of the binding site. Exchanges are allowed to occur alternatively along the axes corresponding to the thermodynamic coupling parameter lambda and the boosting potential, in an extended dual array of coupled lambda- and H-REMD simulations. The method is implemented on the basis of new extensions to the REPDSTR module of the biomolecular simulation program CHARMM. As an illustrative example, the absolute binding free energy of p-xylene to the nonpolar cavity of the L99A mutant of T4 lysozyme was calculated. The tests demonstrate that the dual lambda-REMD and H-REMD simulation scheme greatly accelerates the configurational sampling of the rotameric states of the side chains around the binding pocket, thereby improving the convergence of the FEP computations.

Evidence of a Transition Layer between the Free Surface and the Bulk.

PubMed

Ogieglo, Wojciech; Tempelman, Kristianne; Napolitano, Simone; Benes, Nieck E

2018-03-15

The free surface, a very thin layer at the interface between polymer and air, is considered the main source of the perturbations in the properties of ultrathin polymer films, i.e., nanoconfinement effects. The structural relaxation of such a layer is decoupled from the molecular dynamics of the bulk. The free surface is, in fact, able to stay liquid even below the temperature where the polymer resides in the glassy state. Importantly, this surface layer is expected to have a very sharp interface with the underlying bulk. Here, by analyzing the penetration of n-hexane into polystyrene films, we report on the existence of a transition region, not observed by previous investigations, extending for 12 nm below the free surface. The presence of such a layer permits reconciling the behavior of interfacial layers with current models and has profound implications on the performance of ultrathin membranes. We show that the expected increase in the flux of the permeating species is actually overruled by nanoconfinement.

Global Langevin model of multidimensional biomolecular dynamics.

PubMed

Schaudinnus, Norbert; Lickert, Benjamin; Biswas, Mithun; Stock, Gerhard

2016-11-14

Molecular dynamics simulations of biomolecular processes are often discussed in terms of diffusive motion on a low-dimensional free energy landscape F(). To provide a theoretical basis for this interpretation, one may invoke the system-bath ansatz á la Zwanzig. That is, by assuming a time scale separation between the slow motion along the system coordinate x and the fast fluctuations of the bath, a memory-free Langevin equation can be derived that describes the system's motion on the free energy landscape F(), which is damped by a friction field and driven by a stochastic force that is related to the friction via the fluctuation-dissipation theorem. While the theoretical formulation of Zwanzig typically assumes a highly idealized form of the bath Hamiltonian and the system-bath coupling, one would like to extend the approach to realistic data-based biomolecular systems. Here a practical method is proposed to construct an analytically defined global model of structural dynamics. Given a molecular dynamics simulation and adequate collective coordinates, the approach employs an "empirical valence bond"-type model which is suitable to represent multidimensional free energy landscapes as well as an approximate description of the friction field. Adopting alanine dipeptide and a three-dimensional model of heptaalanine as simple examples, the resulting Langevin model is shown to reproduce the results of the underlying all-atom simulations. Because the Langevin equation can also be shown to satisfy the underlying assumptions of the theory (such as a delta-correlated Gaussian-distributed noise), the global model provides a correct, albeit empirical, realization of Zwanzig's formulation. As an application, the model can be used to investigate the dependence of the system on parameter changes and to predict the effect of site-selective mutations on the dynamics.

Global Langevin model of multidimensional biomolecular dynamics

NASA Astrophysics Data System (ADS)

Schaudinnus, Norbert; Lickert, Benjamin; Biswas, Mithun; Stock, Gerhard

2016-11-01

Molecular dynamics simulations of biomolecular processes are often discussed in terms of diffusive motion on a low-dimensional free energy landscape F ( 𝒙 ) . To provide a theoretical basis for this interpretation, one may invoke the system-bath ansatz á la Zwanzig. That is, by assuming a time scale separation between the slow motion along the system coordinate x and the fast fluctuations of the bath, a memory-free Langevin equation can be derived that describes the system's motion on the free energy landscape F ( 𝒙 ) , which is damped by a friction field and driven by a stochastic force that is related to the friction via the fluctuation-dissipation theorem. While the theoretical formulation of Zwanzig typically assumes a highly idealized form of the bath Hamiltonian and the system-bath coupling, one would like to extend the approach to realistic data-based biomolecular systems. Here a practical method is proposed to construct an analytically defined global model of structural dynamics. Given a molecular dynamics simulation and adequate collective coordinates, the approach employs an "empirical valence bond"-type model which is suitable to represent multidimensional free energy landscapes as well as an approximate description of the friction field. Adopting alanine dipeptide and a three-dimensional model of heptaalanine as simple examples, the resulting Langevin model is shown to reproduce the results of the underlying all-atom simulations. Because the Langevin equation can also be shown to satisfy the underlying assumptions of the theory (such as a delta-correlated Gaussian-distributed noise), the global model provides a correct, albeit empirical, realization of Zwanzig's formulation. As an application, the model can be used to investigate the dependence of the system on parameter changes and to predict the effect of site-selective mutations on the dynamics.

Significance of northeast-trending features in Canada Basin, Arctic Ocean

USGS Publications Warehouse

Hutchinson, Deborah; Jackson, H.R.; Houseknecht, David W.; Li, Q.; Shimeld, J.W.; Mosher, D.C.; Chian, D.; Saltus, Richard; Oakey, G.N.

2017-01-01

Synthesis of seismic velocity, potential field, and geological data from Canada Basin and its surrounding continental margins suggests that a northeast-trending structural fabric has influenced the origin, evolution, and current tectonics of the basin. This structural fabric has a crustal origin, based on the persistence of these trends in upward continuation of total magnetic intensity data and vertical derivative analysis of free-air gravity data. Three subparallel northeast-trending features are described. Northwind Escarpment, bounding the east side of the Chukchi Borderland, extends ∼600 km and separates continental crust of Northwind Ridge from high-velocity transitional crust in Canada Basin. A second, shorter northeast-trending zone extends ∼300 km in northern Canada Basin and separates inferred continental crust of Sever Spur from magmatically intruded crust of the High Arctic Large Igneous Province. A third northeast-trending feature, here called the Alaska-Prince Patrick magnetic lineament (APPL) is inferred from magnetic data and its larger regional geologic setting. Analysis of these three features suggests strike slip or transtensional deformation played a role in the opening of Canada Basin. These features can be explained by initial Jurassic-Early Cretaceous strike slip deformation (phase 1) followed in the Early Cretaceous (∼134 to ∼124 Ma) by rotation of Arctic Alaska with seafloor spreading orthogonal to the fossil spreading axis preserved in the central Canada Basin (phase 2). In this model, the Chukchi Borderland is part of Arctic Alaska.

Significance of Northeast-Trending Features in Canada Basin, Arctic Ocean

NASA Astrophysics Data System (ADS)

Hutchinson, D. R.; Jackson, H. R.; Houseknecht, D. W.; Li, Q.; Shimeld, J. W.; Mosher, D. C.; Chian, D.; Saltus, R. W.; Oakey, G. N.

2017-11-01

Synthesis of seismic velocity, potential field, and geological data from Canada Basin and its surrounding continental margins suggests that a northeast-trending structural fabric has influenced the origin, evolution, and current tectonics of the basin. This structural fabric has a crustal origin, based on the persistence of these trends in upward continuation of total magnetic intensity data and vertical derivative analysis of free-air gravity data. Three subparallel northeast-trending features are described. Northwind Escarpment, bounding the east side of the Chukchi Borderland, extends ˜600 km and separates continental crust of Northwind Ridge from high-velocity transitional crust in Canada Basin. A second, shorter northeast-trending zone extends ˜300 km in northern Canada Basin and separates inferred continental crust of Sever Spur from magmatically intruded crust of the High Arctic Large Igneous Province. A third northeast-trending feature, here called the Alaska-Prince Patrick magnetic lineament (APPL) is inferred from magnetic data and its larger regional geologic setting. Analysis of these three features suggests strike slip or transtensional deformation played a role in the opening of Canada Basin. These features can be explained by initial Jurassic-Early Cretaceous strike slip deformation (phase 1) followed in the Early Cretaceous (˜134 to ˜124 Ma) by rotation of Arctic Alaska with seafloor spreading orthogonal to the fossil spreading axis preserved in the central Canada Basin (phase 2). In this model, the Chukchi Borderland is part of Arctic Alaska.

Water transport, free volume, and polymer dynamics in crosslinked polymer networks

NASA Astrophysics Data System (ADS)

Frieberg, Bradley; Soles, Christopher

Many technologies rely on amorphous polymer membranes that selectively transport small molecules or ions, which has led to a significant scientific interest in elucidating the mechanisms of transport. A recurring theme among several different materials systems is that free volume and polymer chain dynamics facilitate transport. In order to understand the interplay between free volume, transport and polymer dynamics we quantify these properties for a model epoxy network. The epoxy chemistry allows for systematically varying both the structural rigidity of the network as well as the cross-link density. We performed positron annihilation lifetime spectroscopy measurements to characterize the unoccupied volume and correlated the unoccupied volume to the equilibrium moisture uptake and effective diffusion coefficient. We have recently extended this work to include polymer dynamics measured by quasi-elastic neutron scattering on the NIST High Flux Backscatter Spectrometer. These measurements reveal a strong correlation between the MSD and the transport kinetics, which was even stronger than the correlation previously observed between free volume and water diffusion. These observations challenge previous theories that suggest free volume governs transport.

Conformity hinders the evolution of cooperation on scale-free networks

NASA Astrophysics Data System (ADS)

Peña, Jorge; Volken, Henri; Pestelacci, Enea; Tomassini, Marco

2009-07-01

We study the effects of conformity, the tendency of humans to imitate locally common behaviors, in the evolution of cooperation when individuals occupy the vertices of a graph and engage in the one-shot prisoner’s dilemma or the snowdrift game with their neighbors. Two different graphs are studied: rings (one-dimensional lattices with cyclic boundary conditions) and scale-free networks of the Barabási-Albert type. The proposed evolutionary-graph model is studied both by means of Monte Carlo simulations and an extended pair-approximation technique. We find improved levels of cooperation when evolution is carried on rings and individuals imitate according to both the traditional payoff bias and a conformist bias. More importantly, we show that scale-free networks are no longer powerful amplifiers of cooperation when fair amounts of conformity are introduced in the imitation rules of the players. Such weakening of the cooperation-promoting abilities of scale-free networks is the result of a less biased flow of information in scale-free topologies, making hubs more susceptible of being influenced by less-connected neighbors.

Numerical simulation of sloshing with large deforming free surface by MPS-LES method

NASA Astrophysics Data System (ADS)

Pan, Xu-jie; Zhang, Huai-xin; Sun, Xue-yao

2012-12-01

Moving particle semi-implicit (MPS) method is a fully Lagrangian particle method which can easily solve problems with violent free surface. Although it has demonstrated its advantage in ocean engineering applications, it still has some defects to be improved. In this paper, MPS method is extended to the large eddy simulation (LES) by coupling with a sub-particle-scale (SPS) turbulence model. The SPS turbulence model turns into the Reynolds stress terms in the filtered momentum equation, and the Smagorinsky model is introduced to describe the Reynolds stress terms. Although MPS method has the advantage in the simulation of the free surface flow, a lot of non-free surface particles are treated as free surface particles in the original MPS model. In this paper, we use a new free surface tracing method and the key point is "neighbor particle". In this new method, the zone around each particle is divided into eight parts, and the particle will be treated as a free surface particle as long as there are no "neighbor particles" in any two parts of the zone. As the number density parameter judging method has a high efficiency for the free surface particles tracing, we combine it with the neighbor detected method. First, we select out the particles which may be mistreated with high probabilities by using the number density parameter judging method. And then we deal with these particles with the neighbor detected method. By doing this, the new mixed free surface tracing method can reduce the mistreatment problem efficiently. The serious pressure fluctuation is an obvious defect in MPS method, and therefore an area-time average technique is used in this paper to remove the pressure fluctuation with a quite good result. With these improvements, the modified MPS-LES method is applied to simulate liquid sloshing problems with large deforming free surface. Results show that the modified MPS-LES method can simulate the large deforming free surface easily. It can not only capture the large impact pressure accurately on rolling tank wall but also can generate all physical phenomena successfully. The good agreement between numerical and experimental results proves that the modified MPS-LES method is a good CFD methodology in free surface flow simulations.

Stabilizing Effect of Resistivity towards ELM-free H-mode Discharge in Lithium-conditioned NSTX

NASA Astrophysics Data System (ADS)

Banerjee, Debabrata; Zhu, Ping; Maingi, Rajesh

2016-10-01

The stabilizing effect of edge resistivity on the edge localized modes (ELMs) has been recently recovered through analyzing NSTX experimental profiles of Lithium-conditioned ELM-free H-mode discharge. Comparative studies of ELM-free and a reference NSTX ELMy-H mode equilibriums have been performed using both resistive and 2-fluid MHD models implemented in the initial value extended MHD code NIMROD. Our results indicate that in addition to the pedestal profile refinement in electron pressure, the inclusion of enhanced resistivity due to the increase in the effective electric charge number Zeff, which is observed after Lithium-conditioning in experiment, is further required to account for the full stabilization of the low- n edge localized modes. Such a stabilization from the enhanced edge resistivity only becomes effective when the two-fluid diamagnetic and finite-Larmor-radius (FLR) effects are considered in the MHD model. Supported by the National Magnetic Confinement Fusion Program of China under Grant Nos. 2014GB124002 and 2015GB101004, the 100 Talent Program and the President International Fellowship Initiative of the Chinese Academy of Sciences.

Wide Field Spectroscopy of Diffusing and Interacting DNA Using Tunable Nanoscale Geometries

NASA Astrophysics Data System (ADS)

Scott, Shane; Leith, Jason; Brandao, Hugo; Sehayek, Simon; Hofkirchner, Alexander; Laurin, Jill; Berard, Daniel; Verge, Alexander; Wiseman, Paul; Leslie, Sabrina

2015-03-01

It remains an outstanding challenge to directly image interacting and diffusing biomolecules under physiological conditions. Many biochemical questions can be posed in the form: Does A interact with B? What are the energetics, kinetics, stoichiometry, and cooperativity of this interaction? To tackle this challenge, we use tunable nanoscale confinement to perform wide-field imaging of interacting DNA molecules in free solution, under an extended range of reagent concentrations and interaction rates. We present the integration of ``Convex Lens-induced Confinement (CLiC)'' microscopy with image correlation analysis, simultaneously suppressing background fluorescence and extending imaging times. The measured DNA-DNA interactions would be inaccessible to standard techniques but are important for developing a mechanistic understanding of life-preserving processes such as DNA transcription. NSERC.

Effect of Substrate Wetting on the Morphology and Dynamics of Phase Separating Multi-Component Mixture

NASA Astrophysics Data System (ADS)

Goyal, Abheeti; Toschi, Federico; van der Schoot, Paul

2017-11-01

We study the morphological evolution and dynamics of phase separation of multi-component mixture in thin film constrained by a substrate. Specifically, we have explored the surface-directed spinodal decomposition of multicomponent mixture numerically by Free Energy Lattice Boltzmann (LB) simulations. The distinguishing feature of this model over the Shan-Chen (SC) model is that we have explicit and independent control over the free energy functional and EoS of the system. This vastly expands the ambit of physical systems that can be realistically simulated by LB simulations. We investigate the effect of composition, film thickness and substrate wetting on the phase morphology and the mechanism of growth in the vicinity of the substrate. The phase morphology and averaged size in the vicinity of the substrate fluctuate greatly due to the wetting of the substrate in both the parallel and perpendicular directions. Additionally, we also describe how the model presented here can be extended to include an arbitrary number of fluid components.

Channel characterization and empirical model for ergodic capacity of free-space optical communication link

NASA Astrophysics Data System (ADS)

Alimi, Isiaka; Shahpari, Ali; Ribeiro, Vítor; Sousa, Artur; Monteiro, Paulo; Teixeira, António

2017-05-01

In this paper, we present experimental results on channel characterization of single input single output (SISO) free-space optical (FSO) communication link that is based on channel measurements. The histograms of the FSO channel samples and the log-normal distribution fittings are presented along with the measured scintillation index. Furthermore, we extend our studies to diversity schemes and propose a closed-form expression for determining ergodic channel capacity of multiple input multiple output (MIMO) FSO communication systems over atmospheric turbulence fading channels. The proposed empirical model is based on SISO FSO channel characterization. Also, the scintillation effects on the system performance are analyzed and results for different turbulence conditions are presented. Moreover, we observed that the histograms of the FSO channel samples that we collected from a 1548.51 nm link have good fits with log-normal distributions and the proposed model for MIMO FSO channel capacity is in conformity with the simulation results in terms of normalized mean-square error (NMSE).

A novel micro-Raman technique to detect and characterize 4H-SiC stacking faults

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

Piluso, N., E-mail: nicolo.piluso@imm.cnr.it; Camarda, M.; La Via, F.

A novel Micro-Raman technique was designed and used to detect extended defects in 4H-SiC homoepitaxy. The technique uses above band-gap high-power laser densities to induce a local increase of free carriers in undoped epitaxies (n < 10{sup 16} at/cm{sup −3}), creating an electronic plasma that couples with the longitudinal optical (LO) Raman mode. The Raman shift of the LO phonon-plasmon-coupled mode (LOPC) increases as the free carrier density increases. Crystallographic defects lead to scattering or recombination of the free carriers which results in a loss of coupling with the LOPC, and in a reduction of the Raman shift. Given that the LOmore » phonon-plasmon coupling is obtained thanks to the free carriers generated by the high injection level induced by the laser, we named this technique induced-LOPC (i-LOPC). This technique allows the simultaneous determination of both the carrier lifetime and carrier mobility. Taking advantage of the modifications on the carrier lifetime induced by extended defects, we were able to determine the spatial morphology of stacking faults; the obtained morphologies were found to be in excellent agreement with those provided by standard photoluminescence techniques. The results show that the detection of defects via i-LOPC spectroscopy is totally independent from the stacking fault photoluminescence signals that cover a large energy range up to 0.7 eV, thus allowing for a single-scan simultaneous determination of any kind of stacking fault. Combining the i-LOPC method with the analysis of the transverse optical mode, the micro-Raman characterization can determine the most important properties of unintentionally doped film, including the stress status of the wafer, lattice impurities (point defects, polytype inclusions) and a detailed analysis of crystallographic defects, with a high spectral and spatial resolution.« less

Rethinking CMB foregrounds: systematic extension of foreground parametrizations

NASA Astrophysics Data System (ADS)

Chluba, Jens; Hill, James Colin; Abitbol, Maximilian H.

2017-11-01

Future high-sensitivity measurements of the cosmic microwave background (CMB) anisotropies and energy spectrum will be limited by our understanding and modelling of foregrounds. Not only does more information need to be gathered and combined, but also novel approaches for the modelling of foregrounds, commensurate with the vast improvements in sensitivity, have to be explored. Here, we study the inevitable effects of spatial averaging on the spectral shapes of typical foreground components, introducing a moment approach, which naturally extends the list of foreground parameters that have to be determined through measurements or constrained by theoretical models. Foregrounds are thought of as a superposition of individual emitting volume elements along the line of sight and across the sky, which then are observed through an instrumental beam. The beam and line-of-sight averages are inevitable. Instead of assuming a specific model for the distributions of physical parameters, our method identifies natural new spectral shapes for each foreground component that can be used to extract parameter moments (e.g. mean, dispersion, cross terms, etc.). The method is illustrated for the superposition of power laws, free-free spectra, grey-body and modified blackbody spectra, but can be applied to more complicated fundamental spectral energy distributions. Here, we focus on intensity signals but the method can be extended to the case of polarized emission. The averaging process automatically produces scale-dependent spectral shapes and the moment method can be used to propagate the required information across scales in power spectrum estimates. The approach is not limited to applications to CMB foregrounds, but could also be useful for the modelling of X-ray emission in clusters of galaxies.

The free-energy barrier to hydride transfer across a dipalladium complex

DOE PAGES

Ramirez-Cuesta, Anibal J.

2015-01-01

We use density-functional theory molecular dynamics (DFT-MD) simulations to determine the hydride transfer coordinate between palladium centres of the crystallographically observed terminal hydride locations, Pd-Pd-H, originally postulated for the solution dynamics of the complex bis-NHC dipalladium hydride [{(MesIm)(2)CH2}(2)Pd2H][PF6], and then calculate the free-energy along this coordinate. We estimate the transfer barrier-height to be about 20 kcal mol(-1) with a hydride transfer rate in the order of seconds at room temperature. We validate our DFT-MD modelling using inelastic neutron scattering which reveals anharmonicity of the hydride environment that is so pronounced that there is complete failure of the harmonic model formore » the hydride ligand. The simulations are extended to high temperature to bring the H-transfer to a rate that is accessible to the simulation technique.« less

A crystal plasticity-based study of the relationship between microstructure and ultra-high-cycle fatigue life in nickel titanium alloys

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

Moore, John A.; Frankel, Dana; Prasannavenkatesan, Rajesh

Nickel Titanium (NiTi) alloys are often used in biomedical devices where failure due to mechanical fatigue is common. For other alloy systems, computational models have proven an effective means of determining the relationship between microstructural features and fatigue life. This work will extend the subset of those models which were based on crystal plasticity to examine the relationship between microstructure and fatigue life in NiTi alloys. It will explore the interaction between a spherical inclusion and the material’s free surface along with several NiTi microstructures reconstructed from 3D imaging. This work will determine the distance at which the free surfacemore » interacts with an inclusion and the effect of applied strain of surface-inclusion interaction. The effects of inclusion-inclusion interaction, matrix voiding, and matrix strengthening are explored and ranked with regards to their influence on fatigue life.« less

A crystal plasticity-based study of the relationship between microstructure and ultra-high-cycle fatigue life in nickel titanium alloys

DOE PAGES

Moore, John A.; Frankel, Dana; Prasannavenkatesan, Rajesh; ...

2016-06-06

Nickel Titanium (NiTi) alloys are often used in biomedical devices where failure due to mechanical fatigue is common. For other alloy systems, computational models have proven an effective means of determining the relationship between microstructural features and fatigue life. This work will extend the subset of those models which were based on crystal plasticity to examine the relationship between microstructure and fatigue life in NiTi alloys. It will explore the interaction between a spherical inclusion and the material’s free surface along with several NiTi microstructures reconstructed from 3D imaging. This work will determine the distance at which the free surfacemore » interacts with an inclusion and the effect of applied strain of surface-inclusion interaction. The effects of inclusion-inclusion interaction, matrix voiding, and matrix strengthening are explored and ranked with regards to their influence on fatigue life.« less

MSEE: Stochastic Cognitive Linguistic Behavior Models for Semantic Sensing

DTIC Science & Technology

2013-09-01

recognition, a Gaussian Process Dynamic Model with Social Network Analysis (GPDM-SNA) for a small human group action recognition, an extended GPDM-SNA...44  3.2. Small Human Group Activity Modeling Based on Gaussian Process Dynamic Model and Social Network Analysis (SN-GPDM...51  Approved for public release; distribution unlimited. 3 3.2.3. Gaussian Process Dynamical Model and

LOW ACTIVATION JOINING OF SIC/SIC COMPOSITES FOR FUSION APPLICATIONS: MODELING DUAL-PHASE MICROSTRUCTURES AND DISSIMILAR MATERIAL JOINTS

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

Henager, Charles H.; Nguyen, Ba Nghiep; Kurtz, Richard J.

2016-03-31

Finite element continuum damage models (FE-CDM) have been developed to simulate and model dual-phase joints and cracked joints for improved analysis of SiC materials in nuclear environments. This report extends the analysis from the last reporting cycle by including results from dual-phase models and from cracked joint models.

NBodyLab: A Testbed for Undergraduates Utilizing a Web Interface to NEMO and MD-GRAPE2 Hardware

NASA Astrophysics Data System (ADS)

Johnson, V. L.; Teuben, P. J.; Penprase, B. E.

An N-body simulation testbed called NBodyLab was developed at Pomona College as a teaching tool for undergraduates. The testbed runs under Linux and provides a web interface to selected back-end NEMO modeling and analysis tools, and several integration methods which can optionally use an MD-GRAPE2 supercomputer card in the server to accelerate calculation of particle-particle forces. The testbed provides a framework for using and experimenting with the main components of N-body simulations: data models and transformations, numerical integration of the equations of motion, analysis and visualization products, and acceleration techniques (in this case, special purpose hardware). The testbed can be used by students with no knowledge of programming or Unix, freeing such students and their instructor to spend more time on scientific experimentation. The advanced student can extend the testbed software and/or more quickly transition to the use of more advanced Unix-based toolsets such as NEMO, Starlab and model builders such as GalactICS. Cosmology students at Pomona College used the testbed to study collisions of galaxies with different speeds, masses, densities, collision angles, angular momentum, etc., attempting to simulate, for example, the Tadpole Galaxy and the Antenna Galaxies. The testbed framework is available as open-source to assist other researchers and educators. Recommendations are made for testbed enhancements.

An extended car-following model to describe connected traffic dynamics under cyberattacks

NASA Astrophysics Data System (ADS)

Wang, Pengcheng; Yu, Guizhen; Wu, Xinkai; Qin, Hongmao; Wang, Yunpeng

2018-04-01

In this paper, the impacts of the potential cyberattacks on vehicles are modeled through an extended car-following model. To better understand the mechanism of traffic disturbance under cyberattacks, the linear and nonlinear stability analysis are conducted respectively. Particularly, linear stability analysis is performed to obtain different neutral stability conditions with various parameters; and nonlinear stability analysis is carried out by using reductive perturbation method to derive the soliton solution of the modified Korteweg de Vries equation (mKdV) near the critical point, which is used to draw coexisting stability lines. Furthermore, by applying linear and nonlinear stability analysis, traffic flow state can be divided into three states, i.e., stable, metastable and unstable states which are useful to describe shockwave dynamics and driving behaviors under cyberattacks. The theoretical results show that the proposed car-following model is capable of successfully describing the car-following behavior of connected vehicles with cyberattacks. Finally, numerical simulation using real values has confirmed the validity of theoretical analysis. The results further demonstrate our model can be used to help avoid collisions and relieve traffic congestion with cybersecurity threats.

Dual-input two-compartment pharmacokinetic model of dynamic contrast-enhanced magnetic resonance imaging in hepatocellular carcinoma.

PubMed

Yang, Jian-Feng; Zhao, Zhen-Hua; Zhang, Yu; Zhao, Li; Yang, Li-Ming; Zhang, Min-Ming; Wang, Bo-Yin; Wang, Ting; Lu, Bao-Chun

2016-04-07

To investigate the feasibility of a dual-input two-compartment tracer kinetic model for evaluating tumorous microvascular properties in advanced hepatocellular carcinoma (HCC). From January 2014 to April 2015, we prospectively measured and analyzed pharmacokinetic parameters [transfer constant (Ktrans), plasma flow (Fp), permeability surface area product (PS), efflux rate constant (kep), extravascular extracellular space volume ratio (ve), blood plasma volume ratio (vp), and hepatic perfusion index (HPI)] using dual-input two-compartment tracer kinetic models [a dual-input extended Tofts model and a dual-input 2-compartment exchange model (2CXM)] in 28 consecutive HCC patients. A well-known consensus that HCC is a hypervascular tumor supplied by the hepatic artery and the portal vein was used as a reference standard. A paired Student's t-test and a nonparametric paired Wilcoxon rank sum test were used to compare the equivalent pharmacokinetic parameters derived from the two models, and Pearson correlation analysis was also applied to observe the correlations among all equivalent parameters. The tumor size and pharmacokinetic parameters were tested by Pearson correlation analysis, while correlations among stage, tumor size and all pharmacokinetic parameters were assessed by Spearman correlation analysis. The Fp value was greater than the PS value (FP = 1.07 mL/mL per minute, PS = 0.19 mL/mL per minute) in the dual-input 2CXM; HPI was 0.66 and 0.63 in the dual-input extended Tofts model and the dual-input 2CXM, respectively. There were no significant differences in the kep, vp, or HPI between the dual-input extended Tofts model and the dual-input 2CXM (P = 0.524, 0.569, and 0.622, respectively). All equivalent pharmacokinetic parameters, except for ve, were correlated in the two dual-input two-compartment pharmacokinetic models; both Fp and PS in the dual-input 2CXM were correlated with Ktrans derived from the dual-input extended Tofts model (P = 0.002, r = 0.566; P = 0.002, r = 0.570); kep, vp, and HPI between the two kinetic models were positively correlated (P = 0.001, r = 0.594; P = 0.0001, r = 0.686; P = 0.04, r = 0.391, respectively). In the dual input extended Tofts model, ve was significantly less than that in the dual input 2CXM (P = 0.004), and no significant correlation was seen between the two tracer kinetic models (P = 0.156, r = 0.276). Neither tumor size nor tumor stage was significantly correlated with any of the pharmacokinetic parameters obtained from the two models (P > 0.05). A dual-input two-compartment pharmacokinetic model (a dual-input extended Tofts model and a dual-input 2CXM) can be used in assessing the microvascular physiopathological properties before the treatment of advanced HCC. The dual-input extended Tofts model may be more stable in measuring the ve; however, the dual-input 2CXM may be more detailed and accurate in measuring microvascular permeability.

Influence of the sea-ice edge on the Arctic nearshore environment

NASA Astrophysics Data System (ADS)

Barnhart, K. R.; Overeem, I.; Anderson, R. S.

2013-12-01

Coasts form the dynamic interface of the terrestrial and oceanic systems. In the Arctic, and in much of the world, the coast is a zone of relatively high population, infrastructure, biodiversity, and ecosystem services. A significant difference between Arctic and temperate coasts is the presence of sea ice. Sea ice influences Arctic coasts in two main ways: (1) the length of the sea ice-free season controls the length of time over which nearshore water can interact with the land, and (2) the sea ice edge controls the fetch over which storm winds can blow over open water, resulting in changes in nearshore water level and wave field. The resulting nearshore hydrodynamic environment impacts all aspects of the coastal system. Here, we use satellite records of sea ice along with a simple model for wind-driven storm surge and waves to document how changes in the length and character of the sea ice-free season have impacted the nearshore hydrodynamic environment. For our sea ice analysis we primarily use the Bootstrap Sea Ice Concentrations from Nimbus-7 SMMR and DMSP SSM/I-SSMIS. We make whole-Arctic maps of sea ice change in the coastal zone. In addition to evaluating changes in length of the sea ice-free season at the coast, we look at changes segmented by azimuth. This allows us to consider changes in the sea ice in the context of the wind field. For our storm surge and wave field analysis we focus on the Beaufort Sea region. This region has experienced some of the greatest changes in both sea ice cover and coastal erosion rates in the Arctic and is anticipated to experience significant change in the future. In addition, the NOAA ESRL GMD has observed the wind field at Barrow since extends to 1977. In our past work on the rapid and accelerating coastal erosion, we have shown that one may model storm surge with a 2D numerical bathystrophic model, and that waves are well represented by the Shore Protection Manual methods for shallow-water fetch-limited waves. We use these models to explore the effect of increasing fetch on water level set up and wave generation. As increasing the fetch is one of the main effects of the changing sea ice cover, this allows us to connect changes in the sea ice cover to changes in the nearshore hydrodynamic environment. The long wind record allows for us to investigate changes in extreme wind and associated storm events. Preliminary analysis of Barrow and Drew Point indicate that at Drew Point the sea ice-free season has expanded by ˜17 days/decade while at Barrow it has expanded by ˜22 days/decade. We find the increase in the number of days when the sea ice edge is far away from the coast makes up a large proportion of the total increase in the duration of the sea ice-free season. For these days the sea ice edge does not provide a limit on the fetch over which water level set up and waves are generated.

Instrumentation and telemetry systems for free-flight drop model testing

NASA Technical Reports Server (NTRS)

Hyde, Charles R.; Massie, Jeffrey J.

1993-01-01

This paper presents instrumentation and telemetry system techniques used in free-flight research drop model testing at the NASA Langley Research Center. The free-flight drop model test technique is used to conduct flight dynamics research of high performance aircraft using dynamically scaled models. The free-flight drop model flight testing supplements research using computer analysis and wind tunnel testing. The drop models are scaled to approximately 20 percent of the size of the actual aircraft. This paper presents an introduction to the Free-Flight Drop Model Program which is followed by a description of the current instrumentation and telemetry systems used at the NASA Langley Research Center, Plum Tree Test Site. The paper describes three telemetry downlinks used to acquire the data, video, and radar tracking information from the model. Also described are two telemetry uplinks, one used to fly the model employing a ground-based flight control computer and a second to activate commands for visual tracking and parachute recovery of the model. The paper concludes with a discussion of free-flight drop model instrumentation and telemetry system development currently in progress for future drop model projects at the NASA Langley Research Center.

Chandra Observations of Pluto's Escaping Atmosphere in Support of the New Horizons Mission

NASA Astrophysics Data System (ADS)

McNutt, Ralph, Jr.

2013-09-01

Current models of Pluto's extended N2+CH4 atmosphere are still very uncertain, causing numerous difficulties in optimizing the New Horizons fast flyby operations plan for the dwarf planet. Applying knowledge gained from studying cometary X-ray emission, Chandra ACIS-S photometric imaging of X-rays produced by CXE between the solar wind and Pluto's atmosphere will address both the run of atmospheric density and the interaction of the solar wind with the extended Plutonian atmosphere. Determining the atmosphere's extent and amount of free molecular escape will aid the atmospheric sounding measurements of the NH ALICE instrument, while determining the x-ray luminosity will help the NH PEPSI instrument characterize the solar wind particle environment.

Treatment of Acute Renal Failure Secondary to Multiple Myeloma with Chemotherapy and Extended High Cut-Off Hemodialysis

PubMed Central

Hutchison, Colin A.; Bradwell, Arthur R.; Cook, Mark; Basnayake, Kolitha; Basu, Supratik; Harding, Stephen; Hattersley, John; Evans, Neil D.; Chappel, Mike J.; Sampson, Paul; Foggensteiner, Lukas; Adu, Dwomoa; Cockwell, Paul

2009-01-01

Background and objectives: Extended hemodialysis using a high cut-off dialyzer (HCO-HD) removes large quantities of free light chains in patients with multiple myeloma. However, the clinical utility of this method is uncertain. This study assessed the combination of chemotherapy and HCO-HD on serum free light chain concentrations and renal recovery in patients with myeloma kidney (cast nephropathy) and dialysis-dependent acute renal failure. Design, setting, participants, & measurements: An open-label study of the relationship between free light chain levels and clinical outcomes in 19 patients treated with standard chemotherapy regimens and HCO-HD. Results: There were sustained early reductions in serum free light chain concentrations (median 85% [range 50 to 97]) in 13 patients. These 13 patients became dialysis independent at a median of 27 d (range 13 to 120). Six patients had chemotherapy interrupted because of early infections and did not achieve sustained early free light chain reductions; one of these patients recovered renal function (at 105 d) the remaining 5 patients did not recover renal function. Patients who recovered renal function had a significantly improved survival (P < 0.012). Conclusion: In dialysis-dependent acute renal failure secondary to myeloma kidney, patients who received uninterrupted chemotherapy and extended HCO-HD had sustained reductions in serum free light chain concentrations and recovered independent renal function. PMID:19339414

The effects of the physical and chemical properties of soils on the spectral reflectance of soils

NASA Technical Reports Server (NTRS)

Montgomery, O. L.; Baumgardner, M. F.

1974-01-01

The effects of organic matter, free iron oxides, texture, moisture content, and cation exchange capacity on the spectral reflectance of soils were investigated along with techniques for differentiating soil orders by computer analysis of multispectral data. By collecting soil samples of benchmark soils from the different climatic regions within the United States and using the extended wavelength field spectroradiometer to obtain reflectance values and curves for each sample, average curves were constructed for each soil order. Results indicate that multispectral analysis may be a valuable tool for delineating and quantifying differences between soils.

Principal Component Analysis Based Measure of Structural Holes

NASA Astrophysics Data System (ADS)

Deng, Shiguo; Zhang, Wenqing; Yang, Huijie

2013-02-01

Based upon principal component analysis, a new measure called compressibility coefficient is proposed to evaluate structural holes in networks. This measure incorporates a new effect from identical patterns in networks. It is found that compressibility coefficient for Watts-Strogatz small-world networks increases monotonically with the rewiring probability and saturates to that for the corresponding shuffled networks. While compressibility coefficient for extended Barabasi-Albert scale-free networks decreases monotonically with the preferential effect and is significantly large compared with that for corresponding shuffled networks. This measure is helpful in diverse research fields to evaluate global efficiency of networks.

Dissection of Genomewide-Scan Data in Extended Families Reveals a Major Locus and Oligogenic Susceptibility for Age-Related Macular Degeneration

PubMed Central

Iyengar, Sudha K.; Song, Danhong; Klein, Barbara E. K.; Klein, Ronald; Schick, James H.; Humphrey, Jennifer; Millard, Christopher; Liptak, Rachel; Russo, Karlie; Jun, Gyungah; Lee, Kristine E.; Fijal, Bonnie; Elston, Robert C.

2004-01-01

To examine the genetic basis of age-related macular degeneration (ARMD), a degenerative disease of the retinal pigment epithelium and neurosensory retina, we conducted a genomewide scan in 34 extended families (297 individuals, 349 sib pairs) ascertained through index cases with neovascular disease or geographic atrophy. Family and medical history was obtained from index cases and family members. Fundus photographs were taken of all participating family members, and these were graded for severity by use of a quantitative scale. Model-free linkage analysis was performed, and tests of heterogeneity and epistasis were conducted. We have evidence of a major locus on chromosome 15q (GATA50C03 multipoint P=1.98×10-7; empirical P⩽1.0×10-5; single-point P=3.6×10-7). This locus was present as a weak linkage signal in our previous genome scan for ARMD, in the Beaver Dam Eye Study sample (D15S659, multipoint P=.047), but is otherwise novel. In this genome scan, we observed a total of 13 regions on 11 chromosomes (1q31, 2p21, 4p16, 5q34, 9p24, 9q31, 10q26, 12q13, 12q23, 15q21, 16p12, 18p11, and 20q13), with a nominal multipoint significance level of P⩽.01 or LOD ⩾1.18. Family-by-family analysis of the data, performed using model-free linkage methods, suggests that there is evidence of heterogeneity in these families. For example, a single family (family 460) individually shows linkage evidence at 8 loci, at the level of P<.0001. We conducted tests for heterogeneity, which suggest that ARMD susceptibility loci on chromosomes 9p24, 10q26, and 15q21 are not present in all families. We tested for mutations in linked families and examined SNPs in two candidate genes, hemicentin-1 and EFEMP1, in subsamples (145 and 189 sib pairs, respectively) of the data. Mutations were not observed in any of the 11 exons of EFEMP1 nor in exon 104 of hemicentin-1. The SNP analysis for hemicentin-1 on 1q31 suggests that variants within or in very close proximity to this gene cause ARMD pathogenesis. In summary, we have evidence for a major ARMD locus on 15q21, which, coupled with numerous other loci segregating in these families, suggests complex oligogenic patterns of inheritance for ARMD. PMID:14691731

Modeling the anaerobic digestion of cane-molasses vinasse: extension of the Anaerobic Digestion Model No. 1 (ADM1) with sulfate reduction for a very high strength and sulfate rich wastewater.

PubMed

Barrera, Ernesto L; Spanjers, Henri; Solon, Kimberly; Amerlinck, Youri; Nopens, Ingmar; Dewulf, Jo

2015-03-15

This research presents the modeling of the anaerobic digestion of cane-molasses vinasse, hereby extending the Anaerobic Digestion Model No. 1 with sulfate reduction for a very high strength and sulfate rich wastewater. Based on a sensitivity analysis, four parameters of the original ADM1 and all sulfate reduction parameters were calibrated. Although some deviations were observed between model predictions and experimental values, it was shown that sulfates, total aqueous sulfide, free sulfides, methane, carbon dioxide and sulfide in the gas phase, gas flow, propionic and acetic acids, chemical oxygen demand (COD), and pH were accurately predicted during model validation. The model showed high (±10%) to medium (10%-30%) accuracy predictions with a mean absolute relative error ranging from 1% to 26%, and was able to predict failure of methanogenesis and sulfidogenesis when the sulfate loading rate increased. Therefore, the kinetic parameters and the model structure proposed in this work can be considered as valid for the sulfate reduction process in the anaerobic digestion of cane-molasses vinasse when sulfate and organic loading rates range from 0.36 to 1.57 kg [Formula: see text]  m(-3) d(-1) and from 7.66 to 12 kg COD m(-3) d(-1), respectively. Copyright © 2014 Elsevier Ltd. All rights reserved.

Massive optimal data compression and density estimation for scalable, likelihood-free inference in cosmology

NASA Astrophysics Data System (ADS)

Alsing, Justin; Wandelt, Benjamin; Feeney, Stephen

2018-07-01

Many statistical models in cosmology can be simulated forwards but have intractable likelihood functions. Likelihood-free inference methods allow us to perform Bayesian inference from these models using only forward simulations, free from any likelihood assumptions or approximations. Likelihood-free inference generically involves simulating mock data and comparing to the observed data; this comparison in data space suffers from the curse of dimensionality and requires compression of the data to a small number of summary statistics to be tractable. In this paper, we use massive asymptotically optimal data compression to reduce the dimensionality of the data space to just one number per parameter, providing a natural and optimal framework for summary statistic choice for likelihood-free inference. Secondly, we present the first cosmological application of Density Estimation Likelihood-Free Inference (DELFI), which learns a parametrized model for joint distribution of data and parameters, yielding both the parameter posterior and the model evidence. This approach is conceptually simple, requires less tuning than traditional Approximate Bayesian Computation approaches to likelihood-free inference and can give high-fidelity posteriors from orders of magnitude fewer forward simulations. As an additional bonus, it enables parameter inference and Bayesian model comparison simultaneously. We demonstrate DELFI with massive data compression on an analysis of the joint light-curve analysis supernova data, as a simple validation case study. We show that high-fidelity posterior inference is possible for full-scale cosmological data analyses with as few as ˜104 simulations, with substantial scope for further improvement, demonstrating the scalability of likelihood-free inference to large and complex cosmological data sets.

Interactive Educational Tool for Turbofan and Afterburning Turbojet Engines

NASA Technical Reports Server (NTRS)

Benson, Thomas J.

1997-01-01

A workstation-based, interactive educational computer program has been developed at the NASA Lewis Research Center to aid in the teaching and understanding of turbine engine design and analysis. This tool has recently been extended to model the performance of two-spool turbofans and afterburning turbojets. The program solves for the flow conditions through the engine by using classical one-dimensional thermodynamic analysis found in various propulsion textbooks. Either an approximately thermally perfect or calorically perfect gas can be used in the thermodynamic analysis. Students can vary the design conditions through a graphical user interface; engine performance is calculated immediately. A variety of graphical formats are used to present results, including numerical results, moving bar charts, and student-generated temperature versus entropy (Ts), pressure versus specific volume (pv), and engine performance plots. The package includes user-controlled printed output, restart capability, online help screens, and a browser that displays teacher-prepared lessons in turbomachinery. The program runs on a variety of workstations or a personal computer using the UNIX operating system and X-based graphics. It is being tested at several universities in the midwestern United States; the source and executables are available free from the author.

Reciprocating free-flow isoelectric focusing device for preparative separation of proteins.

PubMed

Kong, Fan-Zhi; Yang, Ying; Wang, Yi; Li, Guo-Qing; Li, Shan; Xiao, Hua; Fan, Liu-Yin; Liu, Shao-Rong; Cao, Cheng-Xi

2015-11-27

The traditional recycling free-flow isoelectric focusing (RFFIEF) suffered from complex structure, tedious operations and poor extensibility as well as high cost. To address these issues, a novel reciprocating free-flow isoelectric focusing device (ReFFIEF) was developed for proteins or peptides pre-fractionation. In the new device, a reciprocating background flow was for the first time introduced into free flow electrophoresis (FFE) system. The gas cushion injector (GCI) used in the previous continuous free-flow electrophoresis (CFFE) was redesigned for the reciprocating background flow. With the GCI, the reciprocating background flow could be achieved between the GCI, separation chamber and transient self-balance collector (tSBC). In a run, process fluid flowed to and from, forming a stable reciprocating fluid flow in the separation chamber. A pH gradient was created within the separation chamber, and at the same time proteins were focused repeatedly when passing through the chamber under perpendicular electric field. The ReFFIEF procedure was optimized for fractionations of three model proteins, and the optimized method was further used for pre-fractionation of model human serum samples. As compared with the traditional RFFIEF devices developed about 25 years ago, the new ReFFIEF system showed several merits, such as simple design and structure, user-friendly operation and easy to extend as well as low cost. Copyright © 2015 Elsevier B.V. All rights reserved.

New levels of language processing complexity and organization revealed by granger causation.

PubMed

Gow, David W; Caplan, David N

2012-01-01

Granger causation analysis of high spatiotemporal resolution reconstructions of brain activation offers a new window on the dynamic interactions between brain areas that support language processing. Premised on the observation that causes both precede and uniquely predict their effects, this approach provides an intuitive, model-free means of identifying directed causal interactions in the brain. It requires the analysis of all non-redundant potentially interacting signals, and has shown that even "early" processes such as speech perception involve interactions of many areas in a strikingly large network that extends well beyond traditional left hemisphere perisylvian cortex that play out over hundreds of milliseconds. In this paper we describe this technique and review several general findings that reframe the way we think about language processing and brain function in general. These include the extent and complexity of language processing networks, the central role of interactive processing dynamics, the role of processing hubs where the input from many distinct brain regions are integrated, and the degree to which task requirements and stimulus properties influence processing dynamics and inform our understanding of "language-specific" localized processes.

Vividness of visual imagery and incidental recall of verbal cues, when phenomenological availability reflects long-term memory accessibility.

PubMed

D'Angiulli, Amedeo; Runge, Matthew; Faulkner, Andrew; Zakizadeh, Jila; Chan, Aldrich; Morcos, Selvana

2013-01-01

The relationship between vivid visual mental images and unexpected recall (incidental recall) was replicated, refined, and extended. In Experiment 1, participants were asked to generate mental images from imagery-evoking verbal cues (controlled on several verbal properties) and then, on a trial-by-trial basis, rate the vividness of their images; 30 min later, participants were surprised with a task requiring free recall of the cues. Higher vividness ratings predicted better incidental recall of the cues than individual differences (whose effect was modest). Distributional analysis of image latencies through ex-Gaussian modeling showed an inverse relation between vividness and latency. However, recall was unrelated to image latency. The follow-up Experiment 2 showed that the processes underlying trial-by-trial vividness ratings are unrelated to the Vividness of Visual Imagery Questionnaire (VVIQ), as further supported by a meta-analysis of a randomly selected sample of relevant literature. The present findings suggest that vividness may act as an index of availability of long-term sensory traces, playing a non-epiphenomenal role in facilitating the access of those memories.

Vividness of Visual Imagery and Incidental Recall of Verbal Cues, When Phenomenological Availability Reflects Long-Term Memory Accessibility

PubMed Central

D’Angiulli, Amedeo; Runge, Matthew; Faulkner, Andrew; Zakizadeh, Jila; Chan, Aldrich; Morcos, Selvana

2013-01-01

The relationship between vivid visual mental images and unexpected recall (incidental recall) was replicated, refined, and extended. In Experiment 1, participants were asked to generate mental images from imagery-evoking verbal cues (controlled on several verbal properties) and then, on a trial-by-trial basis, rate the vividness of their images; 30 min later, participants were surprised with a task requiring free recall of the cues. Higher vividness ratings predicted better incidental recall of the cues than individual differences (whose effect was modest). Distributional analysis of image latencies through ex-Gaussian modeling showed an inverse relation between vividness and latency. However, recall was unrelated to image latency. The follow-up Experiment 2 showed that the processes underlying trial-by-trial vividness ratings are unrelated to the Vividness of Visual Imagery Questionnaire (VVIQ), as further supported by a meta-analysis of a randomly selected sample of relevant literature. The present findings suggest that vividness may act as an index of availability of long-term sensory traces, playing a non-epiphenomenal role in facilitating the access of those memories. PMID:23382719

The Witness-Voting System

NASA Astrophysics Data System (ADS)

Gerck, Ed

We present a new, comprehensive framework to qualitatively improve election outcome trustworthiness, where voting is modeled as an information transfer process. Although voting is deterministic (all ballots are counted), information is treated stochastically using Information Theory. Error considerations, including faults, attacks, and threats by adversaries, are explicitly included. The influence of errors may be corrected to achieve an election outcome error as close to zero as desired (error-free), with a provably optimal design that is applicable to any type of voting, with or without ballots. Sixteen voting system requirements, including functional, performance, environmental and non-functional considerations, are derived and rated, meeting or exceeding current public-election requirements. The voter and the vote are unlinkable (secret ballot) although each is identifiable. The Witness-Voting System (Gerck, 2001) is extended as a conforming implementation of the provably optimal design that is error-free, transparent, simple, scalable, robust, receipt-free, universally-verifiable, 100% voter-verified, and end-to-end audited.

Control of a free-flying robot manipulator system

NASA Technical Reports Server (NTRS)

Alexander, H.

1986-01-01

The development of and test control strategies for self-contained, autonomous free flying space robots are discussed. Such a robot would perform operations in space similar to those currently handled by astronauts during extravehicular activity (EVA). Use of robots should reduce the expense and danger attending EVA both by providing assistance to astronauts and in many cases by eliminating altogether the need for human EVA, thus greatly enhancing the scope and flexibility of space assembly and repair activities. The focus of the work is to develop and carry out a program of research with a series of physical Satellite Robot Simulator Vehicles (SRSV's), two-dimensionally freely mobile laboratory models of autonomous free-flying space robots such as might perform extravehicular functions associated with operation of a space station or repair of orbiting satellites. It is planned, in a later phase, to extend the research to three dimensions by carrying out experiments in the Space Shuttle cargo bay.

Spatial Dependence and Heterogeneity in Bayesian Factor Analysis: A Cross-National Investigation of Schwartz Values

ERIC Educational Resources Information Center

Stakhovych, Stanislav; Bijmolt, Tammo H. A.; Wedel, Michel

2012-01-01

In this article, we present a Bayesian spatial factor analysis model. We extend previous work on confirmatory factor analysis by including geographically distributed latent variables and accounting for heterogeneity and spatial autocorrelation. The simulation study shows excellent recovery of the model parameters and demonstrates the consequences…

In silico investigation of molecular effects caused by missense mutations in creatine transporter protein

NASA Astrophysics Data System (ADS)

Zhang, Zhe; Schwatz, Charles; Alexov, Emil

2011-03-01

Creatine transporter (CT) protein, which is encoded by SLC6A8 gene, is essential for taking up the creatine in the cell, which in turn plays a key role in the spatial and temporal maintenance of energy in skeletal and cardiac muscle cells. It was shown that some missense mutations in CT cause mental retardation, while others are harmless non-synonymous single nucleoside polymorphism (nsSNP). Currently fifteen missense mutations in CT are known, among which twelve are disease-causing. Sequence analysis reveals that there is no clear trend distinguishing disease-causing from harmless missense mutations. Because of that, we built 3D model of the CT using highly homologous template and use the model to investigate the effects of mutations of CT stability and hydrogen bond network. It is demonstrated that disease-causing mutations affect the folding free energy and ionization states of titratable group in much greater extend as compared with harmless mutations. Supported by grants from NLM, NIH, grant numbers 1R03LM009748 and 1R03LM009748-S1.

Edge profiles in K shell photoabsorption spectra of gaseous hydrides of 3p elements and homologues

NASA Astrophysics Data System (ADS)

Hauko, R.; Gomilšek, J. Padežnik; Kodre, A.; Arčon, I.; Aquilanti, G.

2017-10-01

Photoabsorption spectra of gaseous hydrides of 3p elements (PH3, H2S, HCl) are measured in the energy region of photoexcitations pertaining to K edge. The analysis of the edge profile is extended to hydrides of 4p series (GeH4, AsH3, H2Se, HBr) from an earlier experiment, and to published spectra of 2p hydrides (CH4, NH3, H2O, HF) and noble gases Ar, Kr and Ne and SiH4. The edge profiles are modelled with a linear combination of lorentzian components, describing excitations to individual bound states and to continuum. Transition energies and probabilities are also calculated in the non-relativistic molecular model of the ORCA code, in good agreement with the experiment. Edge profiles in the heavier homologues are closely similar, the symmetry of the molecule governs the transitions to the lowest unoccupied orbitals. In 2p series the effect of the strong nuclear potential prevails. Transitions to higher, atomic-like levels remain very much the same as in free atoms.

Particle-In-Cell simulations of electron beam microbunching instability in three dimensions

NASA Astrophysics Data System (ADS)

Huang, Chengkun; Zeng, Y.; Meyers, M. D.; Yi, S.; Albright, B. J.; Kwan, T. J. T.

2013-10-01

Microbunching instability due to Coherent Synchrotron Radiation (CSR) in a magnetic chicane is one of the major effects that can degrade the electron beam quality in an X-ray Free Electron Laser. Self-consistent simulation using the Particle-In-Cell (PIC) method for the CSR fields of the beam and their effects on beam dynamics have been elusive due to the excessive dispersion error on the grid. We have implemented a high-order finite-volume PIC scheme that models the propagation of the CSR fields accurately. This new scheme is characterized and optimized through a detailed dispersion analysis. The CSR fields from our improved PIC calculation are compared to the extended CSR numerical model based on the Lienard-Wiechert formula in 2D/3D. We also conduct beam dynamics simulation of the microbunching instability using our new PIC capability. Detailed self-consistent PIC simulations of the CSR fields and beam dynamics will be presented and discussed. Work supported by the U.S. Department of Energy through the LDRD program at Los Alamos National Laboratory.

Comparing model-based adaptive LMS filters and a model-free hysteresis loop analysis method for structural health monitoring

NASA Astrophysics Data System (ADS)

Zhou, Cong; Chase, J. Geoffrey; Rodgers, Geoffrey W.; Xu, Chao

2017-02-01

The model-free hysteresis loop analysis (HLA) method for structural health monitoring (SHM) has significant advantages over the traditional model-based SHM methods that require a suitable baseline model to represent the actual system response. This paper provides a unique validation against both an experimental reinforced concrete (RC) building and a calibrated numerical model to delineate the capability of the model-free HLA method and the adaptive least mean squares (LMS) model-based method in detecting, localizing and quantifying damage that may not be visible, observable in overall structural response. Results clearly show the model-free HLA method is capable of adapting to changes in how structures transfer load or demand across structural elements over time and multiple events of different size. However, the adaptive LMS model-based method presented an image of greater spread of lesser damage over time and story when the baseline model is not well defined. Finally, the two algorithms are tested over a simpler hysteretic behaviour typical steel structure to quantify the impact of model mismatch between the baseline model used for identification and the actual response. The overall results highlight the need for model-based methods to have an appropriate model that can capture the observed response, in order to yield accurate results, even in small events where the structure remains linear.

Development of a Leader Training Model and System

DTIC Science & Technology

1980-01-01

recognition--are (a) the free - play , two-sided engagement which incorporates the crucial elements of complexity and uncertainty, (b) objective and real-time...changing conditions, many created by opposition action. In such a dynamic free - play environ- ment, further complicated by the confounding conditions...the ISD model with its emphasis on task analysis was considered less than adequate for the combat arms. The free - play character of the combat setting

Methods for growth of relatively large step-free SiC crystal surfaces

NASA Technical Reports Server (NTRS)

Neudeck, Philip G. (Inventor); Powell, J. Anthony (Inventor)

2002-01-01

A method for growing arrays of large-area device-size films of step-free (i.e., atomically flat) SiC surfaces for semiconductor electronic device applications is disclosed. This method utilizes a lateral growth process that better overcomes the effect of extended defects in the seed crystal substrate that limited the obtainable step-free area achievable by prior art processes. The step-free SiC surface is particularly suited for the heteroepitaxial growth of 3C (cubic) SiC, AlN, and GaN films used for the fabrication of both surface-sensitive devices (i.e., surface channel field effect transistors such as HEMT's and MOSFET's) as well as high-electric field devices (pn diodes and other solid-state power switching devices) that are sensitive to extended crystal defects.

Model of THz Magnetization Dynamics.

PubMed

Bocklage, Lars

2016-03-09

Magnetization dynamics can be coherently controlled by THz laser excitation, which can be applied in ultrafast magnetization control and switching. Here, transient magnetization dynamics are calculated for excitation with THz magnetic field pulses. We use the ansatz of Smit and Beljers, to formulate dynamic properties of the magnetization via partial derivatives of the samples free energy density, and extend it to solve the Landau-Lifshitz-equation to obtain the THz transients of the magnetization. The model is used to determine the magnetization response to ultrafast multi- and single-cycle THz pulses. Control of the magnetization trajectory by utilizing the THz pulse shape and polarization is demonstrated.

Spatially inhomogeneous acceleration of electrons in solar flares

NASA Astrophysics Data System (ADS)

Stackhouse, Duncan J.; Kontar, Eduard P.

2018-04-01

The imaging spectroscopy capabilities of the Reuven Ramaty high energy solar spectroscopic imager (RHESSI) enable the examination of the accelerated electron distribution throughout a solar flare region. In particular, it has been revealed that the energisation of these particles takes place over a region of finite size, sometimes resolved by RHESSI observations. In this paper, we present, for the first time, a spatially distributed acceleration model and investigate the role of inhomogeneous acceleration on the observed X-ray emission properties. We have modelled transport explicitly examining scatter-free and diffusive transport within the acceleration region and compare with the analytic leaky-box solution. The results show the importance of including this spatial variation when modelling electron acceleration in solar flares. The presence of an inhomogeneous, extended acceleration region produces a spectral index that is, in most cases, different from the simple leaky-box prediction. In particular, it results in a generally softer spectral index than predicted by the leaky-box solution, for both scatter-free and diffusive transport, and thus should be taken into account when modelling stochastic acceleration in solar flares.

Computational models for the nonlinear analysis of reinforced concrete plates

NASA Technical Reports Server (NTRS)

Hinton, E.; Rahman, H. H. A.; Huq, M. M.

1980-01-01

A finite element computational model for the nonlinear analysis of reinforced concrete solid, stiffened and cellular plates is briefly outlined. Typically, Mindlin elements are used to model the plates whereas eccentric Timoshenko elements are adopted to represent the beams. The layering technique, common in the analysis of reinforced concrete flexural systems, is incorporated in the model. The proposed model provides an inexpensive and reasonably accurate approach which can be extended for use with voided plates.

Time course of effects of emotion on item memory and source memory for Chinese words.

PubMed

Wang, Bo; Fu, Xiaolan

2011-05-01

Although many studies have investigated the effect of emotion on memory, it is unclear whether the effect of emotion extends to all aspects of an event. In addition, it is poorly understood how effects of emotion on item memory and source memory change over time. This study examined the time course of effects of emotion on item memory and source memory. Participants learned intentionally a list of neutral, positive, and negative Chinese words, which were presented twice, and then took test of free recall, followed by recognition and source memory tests, at one of eight delayed points of time. The main findings are (within the time frame of 2 weeks): (1) Negative emotion enhances free recall, whereas there is only a trend that positive emotion enhances free recall. In addition, negative and positive emotions have different points of time at which their effects on free recall reach the greatest magnitude. (2) Negative emotion reduces recognition, whereas positive emotion has no effect on recognition. (3) Neither positive nor negative emotion has any effect on source memory. The above findings indicate that effect of emotion does not necessarily extend to all aspects of an event and that valence is a critical modulating factor in effect of emotion on item memory. Furthermore, emotion does not affect the time course of item memory and source memory, at least with a time frame of 2 weeks. This study has implications for establishing the theoretical model regarding the effect of emotion on memory. Copyright © 2011 Elsevier Inc. All rights reserved.

Stokes phenomena in discrete Painlevé I.

PubMed

Joshi, N; Lustri, C J

2015-05-08

In this study, we consider the asymptotic behaviour of the first discrete Painlevé equation in the limit as the independent variable becomes large. Using an asymptotic series expansion, we identify two types of solutions which are pole-free within some sector of the complex plane containing the positive real axis. Using exponential asymptotic techniques, we determine Stokes phenomena effects present within these solutions, and hence the regions in which the asymptotic series expression is valid. From a careful analysis of the switching behaviour across Stokes lines, we find that the first type of solution is uniquely defined, while the second type contains two free parameters, and that the region of validity may be extended for appropriate choice of these parameters.

Mining Host-Pathogen Protein Interactions to Characterize Burkholderia mallei Infectivity Mechanisms

DTIC Science & Technology

2015-03-04

were shown to attenuate disease progression in an aerosol infection animal model using the virulent Burkholderia mallei ATCC 23344 strain. Here, we...performed an extended analysis of primarily nine B. mallei virulence factors and their interactions with human proteins to map out how the bacteria can...virulent Burkholderia mallei ATCC 23344 strain. Here, we performed an extended analysis of primarily nine B. mallei virulence factors and their

A GENERALIZED TWO-COMPONENT MODEL OF SOLAR WIND TURBULENCE AND AB INITIO DIFFUSION MEAN-FREE PATHS AND DRIFT LENGTHSCALES OF COSMIC RAYS

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

Wiengarten, T.; Fichtner, H.; Kleimann, J.

2016-12-10

We extend a two-component model for the evolution of fluctuations in the solar wind plasma so that it is fully three-dimensional (3D) and also coupled self-consistently to the large-scale magnetohydrodynamic equations describing the background solar wind. The two classes of fluctuations considered are a high-frequency parallel-propagating wave-like piece and a low-frequency quasi-two-dimensional component. For both components, the nonlinear dynamics is dominanted by quasi-perpendicular spectral cascades of energy. Driving of the fluctuations by, for example, velocity shear and pickup ions is included. Numerical solutions to the new model are obtained using the Cronos framework, and validated against previous simpler models. Comparing results frommore » the new model with spacecraft measurements, we find improved agreement relative to earlier models that employ prescribed background solar wind fields. Finally, the new results for the wave-like and quasi-two-dimensional fluctuations are used to calculate ab initio diffusion mean-free paths and drift lengthscales for the transport of cosmic rays in the turbulent solar wind.« less

Fine tuning breath-hold-based cerebrovascular reactivity analysis models.

PubMed

van Niftrik, Christiaan Hendrik Bas; Piccirelli, Marco; Bozinov, Oliver; Pangalu, Athina; Valavanis, Antonios; Regli, Luca; Fierstra, Jorn

2016-02-01

We elaborate on existing analysis methods for breath-hold (BH)-derived cerebrovascular reactivity (CVR) measurements and describe novel insights and models toward more exact CVR interpretation. Five blood-oxygen-level-dependent (BOLD) fMRI datasets of neurovascular patients with unilateral hemispheric hemodynamic impairment were used to test various BH CVR analysis methods. Temporal lag (phase), percent BOLD signal change (CVR), and explained variance (coherence) maps were calculated using three different sine models and two novel "Optimal Signal" model-free methods based on the unaffected hemisphere and the sagittal sinus fMRI signal time series, respectively. All models showed significant differences in CVR and coherence between the affected-hemodynamic impaired-and unaffected hemisphere. Voxel-wise phase determination significantly increases CVR (0.60 ± 0.18 vs. 0.82 ± 0.27; P < 0.05). Incorporating different durations of breath hold and resting period in one sine model (two-task) did increase coherence in the unaffected hemisphere, as well as eliminating negative phase commonly obtained by one-task frequency models. The novel model-free "optimal signal" methods both explained the BOLD MR data similar to the two task sine model. Our CVR analysis demonstrates an improved CVR and coherence after implementation of voxel-wise phase and frequency adjustment. The novel "optimal signal" methods provide a robust and feasible alternative to the sine models, as both are model-free and independent of compliance. Here, the sagittal sinus model may be advantageous, as it is independent of hemispheric CVR impairment.

A framework for quantifying net benefits of alternative prognostic models.

PubMed

Rapsomaniki, Eleni; White, Ian R; Wood, Angela M; Thompson, Simon G

2012-01-30

New prognostic models are traditionally evaluated using measures of discrimination and risk reclassification, but these do not take full account of the clinical and health economic context. We propose a framework for comparing prognostic models by quantifying the public health impact (net benefit) of the treatment decisions they support, assuming a set of predetermined clinical treatment guidelines. The change in net benefit is more clinically interpretable than changes in traditional measures and can be used in full health economic evaluations of prognostic models used for screening and allocating risk reduction interventions. We extend previous work in this area by quantifying net benefits in life years, thus linking prognostic performance to health economic measures; by taking full account of the occurrence of events over time; and by considering estimation and cross-validation in a multiple-study setting. The method is illustrated in the context of cardiovascular disease risk prediction using an individual participant data meta-analysis. We estimate the number of cardiovascular-disease-free life years gained when statin treatment is allocated based on a risk prediction model with five established risk factors instead of a model with just age, gender and region. We explore methodological issues associated with the multistudy design and show that cost-effectiveness comparisons based on the proposed methodology are robust against a range of modelling assumptions, including adjusting for competing risks. Copyright © 2011 John Wiley & Sons, Ltd.

A scalable, fully implicit algorithm for the reduced two-field low-β extended MHD model

DOE PAGES

Chacon, Luis; Stanier, Adam John

2016-12-01

Here, we demonstrate a scalable fully implicit algorithm for the two-field low-β extended MHD model. This reduced model describes plasma behavior in the presence of strong guide fields, and is of significant practical impact both in nature and in laboratory plasmas. The model displays strong hyperbolic behavior, as manifested by the presence of fast dispersive waves, which make a fully implicit treatment very challenging. In this study, we employ a Jacobian-free Newton–Krylov nonlinear solver, for which we propose a physics-based preconditioner that renders the linearized set of equations suitable for inversion with multigrid methods. As a result, the algorithm ismore » shown to scale both algorithmically (i.e., the iteration count is insensitive to grid refinement and timestep size) and in parallel in a weak-scaling sense, with the wall-clock time scaling weakly with the number of cores for up to 4096 cores. For a 4096 × 4096 mesh, we demonstrate a wall-clock-time speedup of ~6700 with respect to explicit algorithms. The model is validated linearly (against linear theory predictions) and nonlinearly (against fully kinetic simulations), demonstrating excellent agreement.« less

Testing framework for embedded languages

NASA Astrophysics Data System (ADS)

Leskó, Dániel; Tejfel, Máté

2012-09-01

Embedding a new programming language into an existing one is a widely used technique, because it fastens the development process and gives a part of a language infrastructure for free (e.g. lexical, syntactical analyzers). In this paper we are presenting a new advantage of this development approach regarding to adding testing support for these new languages. Tool support for testing is a crucial point for a newly designed programming language. It could be done in the hard way by creating a testing tool from scratch, or we could try to reuse existing testing tools by extending them with an interface to our new language. The second approach requires less work, and also it fits very well for the embedded approach. The problem is that the creation of such interfaces is not straightforward at all, because the existing testing tools were mostly not designed to be extendable and to be able to deal with new languages. This paper presents an extendable and modular model of a testing framework, in which the most basic design decision was to keep the - previously mentioned - interface creation simple and straightforward. Other important aspects of our model are the test data generation, the oracle problem and the customizability of the whole testing phase.

The addition of ticarcillin-clavulanic acid to INRA 96 extender for stallion semen cooling.

PubMed

Dean, C J; Hobgood, A M; Blodgett, G P; Love, C C; Blanchard, T L; Varner, D D

2012-12-01

A commonly used commercial extender (i.e. INRA 96) contains antimicrobials that may have limited effectiveness. Therefore, addition of ticarcillin-clavulanic acid to this extender is a widespread procedure in the equine breeding industry in the United States. However, such practice has not been critically evaluated. To evaluate the addition of ticarcillin-clavulanic acid to INRA 96 and different extender and antimicrobial storage conditions on sperm function and antimicrobial effectiveness. Gel-free semen (42 ejaculates from 14 mature Quarter Horse stallions) was extended with INRA 96 and stored for 24 h in an Equitainer II. The effects of added ticarcillin-clavulanic acid and different extender storage procedures on sperm motion characteristics (by computer-assisted analysis), sperm membrane integrity (by fluorescence-based measurement) and suppression of bacterial growth (by aerobic and anaerobic culture methods) were evaluated using analysis-of-variance and Chi-square statistical methods. The P value for significance was set at < 0.05. Freezing and thawing of modified or unmodified extender prior to use for stallion semen resulted in reduced sperm quality post cooling for 24 h, as evidenced by a significant reduction in sperm motility (i.e. total and progressive) and sperm membrane integrity. Addition of ticarcillin-clavulanic acid to extender resulted in higher sperm velocity when the reconstituted antimicrobial was subjected to cooled storage, as compared with frozen storage, prior to use. Only 28 of 42 ejaculates (67%) yielded presence of bacteria in neat semen but addition of ticarcillin-clavulanic acid to INRA 96 was not different than INRA 96 alone for inhibiting growth of bacteria (98 vs. 94%, respectively). Addition of ticarcillin-clavulanic acid (1 mg/ml) to INRA 96 did not adversely affect sperm quality in extended semen after cooled storage. Extender freezing and thawing prior to use had detrimental effects on sperm quality. These data suggest that INRA 96 should not be frozen and thawed prior to use. Addition of ticarcillin-clavulanic acid to INRA 96 did not impair sperm quality. All extender treatments effectively controlled the bacterial growth compared with neat semen.

METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Biarnés, Xevi; Pietrucci, Fabio; Marinelli, Fabrizio; Laio, Alessandro

2012-01-01

We present a new computational tool, METAGUI, which extends the VMD program with a graphical user interface that allows constructing a thermodynamic and kinetic model of a given process simulated by large-scale molecular dynamics. The tool is specially designed for analyzing metadynamics based simulations. The huge amount of diverse structures generated during such a simulation is partitioned into a set of microstates (i.e. structures with similar values of the collective variables). Their relative free energies are then computed by a weighted-histogram procedure and the most relevant free energy wells are identified by diagonalization of the rate matrix followed by a commitor analysis. All this procedure leads to a convenient representation of the metastable states and long-time kinetics of the system which can be compared with experimental data. The tool allows to seamlessly switch between a collective variables space representation of microstates and their atomic structure representation, which greatly facilitates the set-up and analysis of molecular dynamics simulations. METAGUI is based on the output format of the PLUMED plugin, making it compatible with a number of different molecular dynamics packages like AMBER, NAMD, GROMACS and several others. The METAGUI source files can be downloaded from the PLUMED web site ( http://www.plumed-code.org). Program summaryProgram title: METAGUI Catalogue identifier: AEKH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 117 545 No. of bytes in distributed program, including test data, etc.: 8 516 203 Distribution format: tar.gz Programming language: TK/TCL, Fortran Computer: Any computer with a VMD installation and capable of running an executable produced by a gfortran compiler Operating system: Linux, Unix OS-es RAM: 1 073 741 824 bytes Classification: 23 External routines: A VMD installation ( http://www.ks.uiuc.edu/Research/vmd/) Nature of problem: Extract thermodynamic data and build a kinetic model of a given process simulated by metadynamics or molecular dynamics simulations, and provide this information on a dual representation that allows navigating and exploring the molecular structures corresponding to each point along the multi-dimensional free energy hypersurface. Solution method: Graphical-user interface linked to VMD that clusterizes the simulation trajectories in the space of a set of collective variables and assigns each frame to a given microstate, determines the free energy of each microstate by a weighted histogram analysis method, and identifies the most relevant free energy wells (kinetic basins) by diagonalization of the rate matrix followed by a commitor analysis. Restrictions: Input format files compatible with PLUMED and all the MD engines supported by PLUMED and VMD. Running time: A few minutes.

Oxygen transport as a structure probe for heterogeneous polymeric systems

NASA Astrophysics Data System (ADS)

Hu, Yushan

Although permeability of small molecules is often measured as an important performance property, deeper analysis of the transport characteristics provides insight into polymer structure, especially if used in combination with other characterization techniques. Transport of small gas molecules senses the permeable amorphous structure and probes the nature of free volume. This work focuses on oxygen transport, supplemented with other methods of physical analysis, as a probe for: (1) the nature of free volume and crystalline morphology in the crystallized glassy state, (2) the nature of free volume and hierarchical structure in liquid crystalline polymers, and (3) the role of dispersed polyamide phase geometry on oxygen barrier properties of poly(ethylene terephthalate) (PET)/polyamide blends. In the first part, the improvement in oxygen-barrier properties of glassy polyesters by crystallization was examined. Examples included poly(ethylene naphthalate) (PEN), and a copolymer based on PET in which 55 mol% terephthalate was replaced with 4,4'-bibenzoate. Explanation of the unexpectedly high solubility of crystallized PEN required a two-phase transport model consisting of an impermeable crystalline phase of constant density and a permeable amorphous phase of variable density. The resulting relationship between oxygen solubility and amorphous phase density was consistent with free volume concepts of gas sorption. In the second part, oxygen barrier properties of liquid crystalline (LC) polyesters based on poly(diethylene glycol 4,4'-bibenzoate) (PDEGBB) were studied. This study extended the 2-phase transport model for oxygen transport of non-LC crystalline polymers to a smectic LCP. It was possible to systematically vary the solid state structure of (PDEGBB) from LC glass to crystallized LC glass. The results were consistent with a liquid crystalline state intermediate between the permeable amorphous glass and the impermeable 3-dimensional crystal. In this interpretation, LC order naturally led to inherently low gas solubility. In the third part, improvement of gas-barrier properties of poly(ethylene terephthalate) (PET) by blending with an aromatic polyamide, either poly(m-xylylene adipamide) (MXD6) or a copolyamide based on MXD6 in which 12 mol% adipamide was replaced with isophthalamide (MXD6-12I), was studied. Aromatic polyamides provided higher barrier than aliphatic polyamides, and unlike aliphatic polyamides, the aromatic polyamides retained high barrier under conditions of high humidity, making them more suitable for beverage packaging applications. (Abstract shortened by UMI.)

Free vibration Analysis of Sandwich Plates with cutout

NASA Astrophysics Data System (ADS)

Mishra, N.; Basa, B.; Sarangi, S. K.

2016-09-01

This paper presents the free vibration analysis of sandwich plates with cutouts. Cutouts are inevitable in structural applications and the presence of these cutouts in the structures greatly influences their dynamic characteristics. A finite element model has been developed here using the ANSYS 15.0 software to study the free vibration characteristics of sandwich plates in the presence of cutouts. Shell 281 element, an 8-noded element with six degrees of freedom suited for analyzing thin to moderately thick structures is considered in the development of the model. Block Lanczose method is adopted to extract the mode shapes to obtain the natural frequency corresponding to free vibration of the plate. The effects of parametric variation on the natural frequency of the sandwich plates with cutout are studied and results are presented.

27 CFR 6.44 - Free warehousing.

Code of Federal Regulations, 2010 CFR

2010-04-01

... warehousing. The furnishing of free warehousing by delaying delivery of distilled spirits, wine, or malt... extended, is the furnishing of a service or thing of value within the meaning of the Act. ...

Sentinel model for influenza A virus monitoring in free-grazing ducks in Thailand.

PubMed

Boonyapisitsopa, Supanat; Chaiyawong, Supassama; Nonthabenjawan, Nutthawan; Jairak, Waleemas; Prakairungnamthip, Duangduean; Bunpapong, Napawan; Amonsin, Alongkorn

2016-01-01

Influenza A virus (IAV) can cause influenza in birds and mammals. In Thailand, free-grazing ducks are known IAV reservoirs and can spread viruses through frequent movements in habitats they share with wild birds. In this study, the sentinel model for IAV monitoring was conducted over 4 months in two free-grazing duck flocks. IAV subtypes H4N6 (n=1) and H3N8 (n=5) were isolated from sentinel ducks at the ages of 13 and 15 weeks. Clinical signs of depression and ocular discharge were observed in the infected ducks. Phylogenetic analysis and genetic characterization of the isolated IAVs indicated that all Thai IAVs were clustered in the Eurasian lineage and pose low pathogenic avian influenza characteristics. Serological analysis found that antibodies against IAVs could be detected in the ducks since 9-weeks-old. In summary, our results indicate that the sentinel model can be used for IAV monitoring in free-grazing duck flocks. Since free-grazing ducks are potential reservoirs and transmitters of IAVs, routine IAV surveillance in free-grazing duck flocks can be beneficial for influenza prevention and control strategies. Copyright © 2015 Elsevier B.V. All rights reserved.

Answering Schrödinger's question: A free-energy formulation

NASA Astrophysics Data System (ADS)

Ramstead, Maxwell James Désormeau; Badcock, Paul Benjamin; Friston, Karl John

2018-03-01

The free-energy principle (FEP) is a formal model of neuronal processes that is widely recognised in neuroscience as a unifying theory of the brain and biobehaviour. More recently, however, it has been extended beyond the brain to explain the dynamics of living systems, and their unique capacity to avoid decay. The aim of this review is to synthesise these advances with a meta-theoretical ontology of biological systems called variational neuroethology, which integrates the FEP with Tinbergen's four research questions to explain biological systems across spatial and temporal scales. We exemplify this framework by applying it to Homo sapiens, before translating variational neuroethology into a systematic research heuristic that supplies the biological, cognitive, and social sciences with a computationally tractable guide to discovery.

Performance analysis on free-piston Stirling cryocooler based on an idealized mathematical model

NASA Astrophysics Data System (ADS)

Guo, Y. X.; Chao, Y. J.; Gan, Z. H.; Li, S. Z.; Wang, B.

2017-12-01

Free-piston Stirling cryocoolers have extensive applications for its simplicity in structure and decrease in mass. However, the elimination of the motor and the crankshaft has made its thermodynamic characteristic different from that of Stirling cryocoolers with displacer driving mechanism. Therefore, an idealized mathematical model has been established, and with this model, an attempt has been made to analyse the thermodynamic characteristic and the performance of free-piston Stirling cryocooler. To certify this mathematical model, a comparison has been made between the model and a numerical model. This study reveals that due to the displacer damping force necessary for the production of cooling capacity, the free-piston Stirling cryocooler is inherently less efficient than Stirling cryocooler with displacer driving mechanism. Viscous flow resistance and incomplete heat transfer in the regenerator are the two major causes of the discrepancy between the results of the idealized mathematical model and the numerical model.

Bifurcation analysis in SIR epidemic model with treatment

NASA Astrophysics Data System (ADS)

Balamuralitharan, S.; Radha, M.

2018-04-01

We investigated the bifurcation analysis of nonlinear system of SIR epidemic model with treatment. It is accepted that the treatment is corresponding to the quantity of infective which is below the limit and steady when the quantity of infective achieves the limit. We analyze about the Transcritical bifurcation which occurs at the disease free equilibrium point and Hopf bifurcation which occurs at endemic equilibrium point. Using MATLAB we show the picture of bifurcation at the disease free equilibrium point.

Finite Element Model Development For Aircraft Fuselage Structures

NASA Technical Reports Server (NTRS)

Buehrle, Ralph D.; Fleming, Gary A.; Pappa, Richard S.; Grosveld, Ferdinand W.

2000-01-01

The ability to extend the valid frequency range for finite element based structural dynamic predictions using detailed models of the structural components and attachment interfaces is examined for several stiffened aircraft fuselage structures. This extended dynamic prediction capability is needed for the integration of mid-frequency noise control technology. Beam, plate and solid element models of the stiffener components are evaluated. Attachment models between the stiffener and panel skin range from a line along the rivets of the physical structure to a constraint over the entire contact surface. The finite element models are validated using experimental modal analysis results.

A study of reacting free and ducted hydrogen/air jets

NASA Technical Reports Server (NTRS)

Beach, H. L., Jr.

1975-01-01

The mixing and reaction of a supersonic jet of hydrogen in coaxial free and ducted high temperature test gases were investigated. The importance of chemical kinetics on computed results, and the utilization of free-jet theoretical approaches to compute enclosed flow fields were studied. Measured pitot pressure profiles were correlated by use of a parabolic mixing analysis employing an eddy viscosity model. All computations, including free, ducted, reacting, and nonreacting cases, use the same value of the empirical constant in the viscosity model. Equilibrium and finite rate chemistry models were utilized. The finite rate assumption allowed prediction of observed ignition delay, but the equilibrium model gave the best correlations downstream from the ignition location. Ducted calculations were made with finite rate chemistry; correlations were, in general, as good as the free-jet results until problems with the boundary conditions were encountered.

The Structure of The Extended Psychosis Phenotype in Early Adolescence—A Cross-sample Replication

PubMed Central

Wigman, Johanna T. W.; Vollebergh, Wilma A. M.; Raaijmakers, Quinten A. W.; Iedema, Jurjen; van Dorsselaer, Saskia; Ormel, Johan; Verhulst, Frank C.; van Os, Jim

2011-01-01

The extended psychosis phenotype, or the expression of nonclinical positive psychotic experiences, is already prevalent in adolescence and has a dose-response risk relationship with later psychotic disorder. In 2 large adolescent general population samples (n = 5422 and n = 2230), prevalence and structure of the extended psychosis phenotype was investigated. Positive psychotic experiences, broadly defined, were reported by the majority of adolescents. Exploratory analysis with Structural Equation Modelling (Exploratory Factor Analysis followed by Confirmatory Factor Analysis [CFA]) in sample 1 suggested that psychotic experiences were best represented by 5 underlying dimensions; CFA in sample 2 provided a replication of this model. Dimensions were labeled Hallucinations, Delusions, Paranoia, Grandiosity, and Paranormal beliefs. Prevalences differed strongly, Hallucinations having the lowest and Paranoia having the highest rates. Girls reported more experiences on all dimensions, except Grandiosity, and from age 12 to 16 years rates increased. Hallucinations, Delusions, and Paranoia, but not Grandiosity and Paranormal beliefs, were associated with distress and general measures of psychopathology. Thus, only some of the dimensions of the extended psychosis phenotype in young people may represent a continuum with more severe psychopathology and predict later psychiatric disorder. PMID:20044595

Wave models for turbulent free shear flows

NASA Technical Reports Server (NTRS)

Liou, W. W.; Morris, P. J.

1991-01-01

New predictive closure models for turbulent free shear flows are presented. They are based on an instability wave description of the dominant large scale structures in these flows using a quasi-linear theory. Three model were developed to study the structural dynamics of turbulent motions of different scales in free shear flows. The local characteristics of the large scale motions are described using linear theory. Their amplitude is determined from an energy integral analysis. The models were applied to the study of an incompressible free mixing layer. In all cases, predictions are made for the development of the mean flow field. In the last model, predictions of the time dependent motion of the large scale structure of the mixing region are made. The predictions show good agreement with experimental observations.

Spectral Energy Distribution and Radio Halo of NGC 253 at Low Radio Frequencies

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

Kapińska, A. D.; Staveley-Smith, L.; Meurer, G. R.

We present new radio continuum observations of NGC 253 from the Murchison Widefield Array at frequencies between 76 and 227 MHz. We model the broadband radio spectral energy distribution for the total flux density of NGC 253 between 76 MHz and 11 GHz. The spectrum is best described as a sum of a central starburst and extended emission. The central component, corresponding to the inner 500 pc of the starburst region of the galaxy, is best modeled as an internally free–free absorbed synchrotron plasma, with a turnover frequency around 230 MHz. The extended emission component of the spectrum of NGCmore » 253 is best described as a synchrotron emission flattening at low radio frequencies. We find that 34% of the extended emission (outside the central starburst region) at 1 GHz becomes partially absorbed at low radio frequencies. Most of this flattening occurs in the western region of the southeast halo, and may be indicative of synchrotron self-absorption of shock-reaccelerated electrons or an intrinsic low-energy cutoff of the electron distribution. Furthermore, we detect the large-scale synchrotron radio halo of NGC 253 in our radio images. At 154–231 MHz the halo displays the well known X-shaped/horn-like structure, and extends out to ∼8 kpc in the z -direction (from the major axis).« less

Free Boomerang-shaped Extended Rectus Abdominis Myocutaneous flap: The longest possible skin/myocutaneous free flap for soft tissue reconstruction of extremities.

PubMed

Koul, Ashok R; Nahar, Sushil; Prabhu, Jagdish; Kale, Subhash M; Kumar, Praveen H P

2011-09-01

A soft tissue defect requiring flap cover which is longer than that provided by the conventional "long" free flaps like latissimus dorsi (LD) and anterolateral thigh (ALT) flap is a challenging problem. Often, in such a situation, a combination of flaps is required. Over the last 3 years, we have managed nine such defects successfully with a free "Boomerang-shaped" Extended Rectus Abdominis Myocutaneous (BERAM) flap. This flap is the slightly modified and "free" version of a similar flap described by Ian Taylor in 1983. This is a retrospective study of patients who underwent free BERAM flap reconstruction of soft tissue defects of extremity over the last 3 years. We also did a clinical study on 30 volunteers to compare the length of flap available using our design of BERAM flap with the maximum available flap length of LD and ALT flaps, using standard markings. Our clinical experience of nine cases combined with the results of our clinical study has confirmed that our design of BERAM flap consistently provides a flap length which is 32.6% longer than the standard LD flap and 42.2% longer than the standard ALT flap in adults. The difference is even more marked in children. The BERAM flap is consistently reliable as long as the distal end is not extended beyond the mid-axillary line. BERAM flap is simple in design, easy to harvest, reliable and provides the longest possible free skin/myocutaneous flap in the body. It is a useful new alternative for covering long soft tissue defects in the limbs.

An Analytical Singularity-Free Solution to the J2 Perturbation Problem

NASA Technical Reports Server (NTRS)

Bond, V. R.

1979-01-01

The development of a singularity-free solution of the J2 problem in satellite theory is presented. The procedure resembles that of Lyndane who rederives Brouwer's satellite theory using Poincare elements. A comparable procedure is used in this report in which the satellite theory of Scheifele, who used elements similar to the Delaunay elements but in the extended phase space, is rederived using Poincare elements also in the extended phase space. Only the short-period effects due to J2 are included.

Hurdle models for multilevel zero-inflated data via h-likelihood.

PubMed

Molas, Marek; Lesaffre, Emmanuel

2010-12-30

Count data often exhibit overdispersion. One type of overdispersion arises when there is an excess of zeros in comparison with the standard Poisson distribution. Zero-inflated Poisson and hurdle models have been proposed to perform a valid likelihood-based analysis to account for the surplus of zeros. Further, data often arise in clustered, longitudinal or multiple-membership settings. The proper analysis needs to reflect the design of a study. Typically random effects are used to account for dependencies in the data. We examine the h-likelihood estimation and inference framework for hurdle models with random effects for complex designs. We extend the h-likelihood procedures to fit hurdle models, thereby extending h-likelihood to truncated distributions. Two applications of the methodology are presented. Copyright © 2010 John Wiley & Sons, Ltd.

Outer satellite atmospheres: Their extended nature and planetary interactions. [sodium cloud of Io, hydrogen torus of Titan, and comet atmospheres

NASA Technical Reports Server (NTRS)

Smyth, W. H.

1980-01-01

Highly developed numerical models are applied to interpret extended-atmosphere data for the sodium cloud of Io and the hydrogen torus of Titan. Solar radiation pressure was identified and verified by model calculations as the mechanism to explain two different east-west asymmetries observed in the sodium cloud. Analysis of sodium line profile data, suggesting that a Jupiter magnetospheric wind may be responsible for high speed sodium atoms emitted from Io, and preliminary modeling of the interaction of the Io plasma torus and Io's sodium cloud are also reported. Models presented for Titan's hydrogen torus are consistent both with the recent Pioneer 11 measurements and earlier Earth-orbiting observations by the Copernicus satellite. Progress is reported on developing models for extended gas and dust atmospheres of comets.

Stepwise Analysis of Differential Item Functioning Based on Multiple-Group Partial Credit Model.

ERIC Educational Resources Information Center

Muraki, Eiji

1999-01-01

Extended an Item Response Theory (IRT) method for detection of differential item functioning to the partial credit model and applied the method to simulated data using a stepwise procedure. Then applied the stepwise DIF analysis based on the multiple-group partial credit model to writing trend data from the National Assessment of Educational…

Computational Tools for Probing Interactions in Multiple Linear Regression, Multilevel Modeling, and Latent Curve Analysis

ERIC Educational Resources Information Center

Preacher, Kristopher J.; Curran, Patrick J.; Bauer, Daniel J.

2006-01-01

Simple slopes, regions of significance, and confidence bands are commonly used to evaluate interactions in multiple linear regression (MLR) models, and the use of these techniques has recently been extended to multilevel or hierarchical linear modeling (HLM) and latent curve analysis (LCA). However, conducting these tests and plotting the…

Reachability in K 3,3-Free Graphs and K 5-Free Graphs Is in Unambiguous Log-Space

NASA Astrophysics Data System (ADS)

Thierauf, Thomas; Wagner, Fabian

We show that the reachability problem for directed graphs that are either K 3,3-free or K 5-free is in unambiguous log-space, UL ∩ coUL. This significantly extends the result of Bourke, Tewari, and Vinodchandran that the reachability problem for directed planar graphs is in UL ∩ coUL.

Hen genetic strain and extended cold storage implications on physical egg quality from cage-free aviary housing system

USDA-ARS?s Scientific Manuscript database

In the US there is a sudden increase in the need for cage-free eggs in retail and food manufacturing sectors. As the US industry adapts existing and builds new cage-free housing structures, there is a need to understand the impact of cage-free systems and the corresponding management on egg quality...

Extending TOPS: Ontology-driven Anomaly Detection and Analysis System

NASA Astrophysics Data System (ADS)

Votava, P.; Nemani, R. R.; Michaelis, A.

2010-12-01

Terrestrial Observation and Prediction System (TOPS) is a flexible modeling software system that integrates ecosystem models with frequent satellite and surface weather observations to produce ecosystem nowcasts (assessments of current conditions) and forecasts useful in natural resources management, public health and disaster management. We have been extending the Terrestrial Observation and Prediction System (TOPS) to include a capability for automated anomaly detection and analysis of both on-line (streaming) and off-line data. In order to best capture the knowledge about data hierarchies, Earth science models and implied dependencies between anomalies and occurrences of observable events such as urbanization, deforestation, or fires, we have developed an ontology to serve as a knowledge base. We can query the knowledge base and answer questions about dataset compatibilities, similarities and dependencies so that we can, for example, automatically analyze similar datasets in order to verify a given anomaly occurrence in multiple data sources. We are further extending the system to go beyond anomaly detection towards reasoning about possible causes of anomalies that are also encoded in the knowledge base as either learned or implied knowledge. This enables us to scale up the analysis by eliminating a large number of anomalies early on during the processing by either failure to verify them from other sources, or matching them directly with other observable events without having to perform an extensive and time-consuming exploration and analysis. The knowledge is captured using OWL ontology language, where connections are defined in a schema that is later extended by including specific instances of datasets and models. The information is stored using Sesame server and is accessible through both Java API and web services using SeRQL and SPARQL query languages. Inference is provided using OWLIM component integrated with Sesame.

A strategy for the study of the interactions between metal-dyes and proteins with QM/MM approaches: the case of iron-gall dye.

PubMed

Jurinovich, Sandro; Degano, Ilaria; Mennucci, Benedetta

2012-11-15

Historical textiles dyed with tannins usually show more extended degradation than fabrics dyed with other coloring materials. In order to shed light on this phenomenon we investigated the molecular interactions between tannin dyes and protein-based textiles using quantum-mechanical tools. In particular, we focused on the iron-gall complex with a fragment of α-helix wool keratin. We developed a step by step protocol which moves from the simplest ternary complexes with free amino acids (all treated quantum mechanically) to the more realistic system of the polypeptide fragment (treated at QM/MM level), passing through an intermediate model of interacting sites to evaluate the local environmental effects. The analysis of the interactions between the iron-gall complexes and free amino acids allowed us to identify possible coordination modes as well as determining their relative geometries. However, we also showed that only with the addition of the proteic environment a detailed picture of the interaction sites and binding modes can be achieved. An important role is in fact played by the microenvironment which can favor specific coordinations with respect to others due to both structural and electronic changes in the possible interaction sites.

Mathematical analysis of tuberculosis transmission model with delay

NASA Astrophysics Data System (ADS)

Lapaan, R. D.; Collera, J. A.; Addawe, J. M.

2016-11-01

In this paper, a delayed Tuberculosis infection model is formulated and investigated. We showed the existence of disease free equilibrium and endemic equilibrium points. We used La Salle-Lyapunov Invariance Principle to show that if the reproductive number R0 < 1, the disease-free equilibrium of the model is globally asymptotically stable. Numerical simulations are then performed to illustrate the existence of the disease free equilibrium and the endemic equilibrium point for a given value of R0. Thus, when R0 < 1, the disease dies out in the population.

Extended lymphadenectomy in bladder cancer.

PubMed

Dorin, Ryan P; Skinner, Eila C

2010-09-01

Radical cystectomy with pelvic lymph node dissection (PLND) is the preferred treatment for invasive bladder cancer. It not only results in the best disease-free term survival rates, but also provides the most accurate disease staging and most effective local symptom control. Recent investigations have demonstrated a clinical benefit to performance of an extended PLND, including all lymphatic tissue to the level of the aortic bifurcation. This review will summarize recent findings regarding the clinical benefits of radical cystectomy with extended lymphadenectomy, and will also examine the latest surgical techniques for optimizing the performance of this technically demanding procedure. Recent studies have demonstrated increased recurrence-free survival and overall survival rates in patients undergoing radical cystectomy with extended PLND, even in cases of pathologically lymph node negative disease. The growing use of minimally invasive techniques has prompted interest in robotic radical cystectomy and extended PLND, and recent reports have demonstrated the feasibility of this technique. The standardization of extended PLND templates has also been a focus of contemporary research. Contemporary research strongly suggests that all patients undergoing radical cystectomy for bladder cancer should undergo concomitant extended PLND. Randomized trials are still needed to confirm the benefits of extended over 'standard' PLND, and to clarify which patients may receive the greatest benefit from this procedure.

Interfacial thermodynamics of water and six other liquid solvents.

PubMed

Pascal, Tod A; Goddard, William A

2014-06-05

We examine the thermodynamics of the liquid-vapor interface by direct calculation of the surface entropy, enthalpy, and free energy from extensive molecular dynamics simulations using the two-phase thermodynamics (2PT) method. Results for water, acetonitrile, cyclohexane, dimethyl sulfoxide, hexanol, N-methyl acetamide, and toluene are presented. We validate our approach by predicting the interfacial surface tensions (IFT--excess surface free energy per unit area) in excellent agreement with the mechanical calculations using Kirkwood-Buff theory. Additionally, we evaluate the temperature dependence of the IFT of water as described by the TIP4P/2005, SPC/Ew, TIP3P, and mW classical water models. We find that the TIP4P/2005 and SPC/Ew water models do a reasonable job of describing the interfacial thermodynamics; however, the TIP3P and mW are quite poor. We find that the underprediction of the experimental IFT at 298 K by these water models results from understructured surface molecules whose binding energies are too weak. Finally, we performed depth profiles of the interfacial thermodynamics which revealed long tails that extend far into what would be considered bulk from standard Gibbs theory. In fact, we find a nonmonotonic interfacial free energy profile for water, a unique feature that could have important consequences for the absorption of ions and other small molecules.

Application Of The Iberdrola Licensing Methodology To The Cofrentes BWR-6 110% Extended Power Up-rate

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

Mata, Pedro; Fuente, Rafael de la; Iglesias, Javier

Iberdrola (spanish utility) and Iberdrola Ingenieria (engineering branch) have been developing during the last two years the 110% Extended Power Up-rate Project (EPU 110%) for Cofrentes BWR-6. IBERDROLA has available an in-house design and licensing reload methodology that has been approved by the Spanish Nuclear Regulatory Authority. This methodology has been already used to perform the nuclear design and the reload licensing analysis for Cofrentes cycles 12 to 14. The methodology has been also applied to develop a significant number of safety analysis of the Cofrentes Extended Power Up-rate including: Reactor Heat Balance, Core and Fuel performance, Thermal Hydraulic Stability,more » ECCS LOCA Evaluation, Transient Analysis, Anticipated Transient Without Scram (ATWS) and Station Blackout (SBO) Since the scope of the licensing process of the Cofrentes Extended Power Up-rate exceeds the range of analysis included in the Cofrentes generic reload licensing process, it has been required to extend the applicability of the Cofrentes licensing methodology to the analysis of new transients. This is the case of the TLFW transient. The content of this paper shows the benefits of having an in-house design and licensing methodology, and describes the process to extend the applicability of the methodology to the analysis of new transients. The case of analysis of Total Loss of Feedwater with the Cofrentes Retran Model is included as an example of this process. (authors)« less

Expanding the range of free calcium regulation in biological solutions.

PubMed

Dweck, David; Reyes-Alfonso, Avelino; Potter, James D

2005-12-15

Many biological systems use ethylene glycol bis (beta-aminoethylether)-N,N,N',N'-tetraacetic acid (EGTA) to regulate the free calcium concentration ([Ca(2+)](free)) in the presence of physiological levels of free Mg(2+) ([Mg(2+)](free)). Frequently, it is necessary to work at [Ca(2+)](free) beyond EGTA's buffering capabilities. Therefore, we have developed methods to extend the buffering range by adding nitrilotriacetic acid (NTA) to solutions containing EGTA. This extension results from NTA having a lower K'(dCa) than EGTA. Such equilibria are solved by pCa Calculator, a computer program designed to aid in the study of Ca(2+)-dependent physiological processes while accounting for the effects of pH, temperature, and ionic strength. With multiple chelators and pH buffers from which to choose, pCa Calculator calculates the total concentration of each species required to achieve specified free concentrations of Ca(2+), ATP, and Mg(2+). The program is intuitive, user-friendly, and flexible enough to fix or vary the [Mg-ATP(2-)] and ionic strength. Moreover, it can account for increases in experimental volume from calcium addition. A comparative analysis is reported for testing solutions in the presence and absence of NTA by measuring the calcium binding affinity of fluorescent cardiac troponin C. These findings demonstrate that EGTA, when used in conjunction with NTA, improves and expands the regulation of free calcium in solution.

pyomocontrib_simplemodel v. 1.0

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

Hart, William

2017-03-02

Pyomo supports the formulation and analysis of mathematical models for complex optimization applications. This library extends the API of Pyomo to include a simple modeling representation: a list of objectives and constraints.

Target-mediated drug disposition model for drugs with two binding sites that bind to a target with one binding site.

PubMed

Gibiansky, Leonid; Gibiansky, Ekaterina

2017-10-01

The paper extended the TMDD model to drugs with two identical binding sites (2-1 TMDD). The quasi-steady-state (2-1 QSS), quasi-equilibrium (2-1 QE), irreversible binding (2-1 IB), and Michaelis-Menten (2-1 MM) approximations of the model were derived. Using simulations, the 2-1 QSS approximation was compared with the full 2-1 TMDD model. As expected and similarly to the standard TMDD for monoclonal antibodies (mAb), 2-1 QSS predictions were nearly identical to 2-1 TMDD predictions, except for times of fast changes following initiation of dosing, when equilibrium has not yet been reached. To illustrate properties of new equations and approximations, several variations of population PK data for mAbs with soluble (slow elimination of the complex) or membrane-bound (fast elimination of the complex) targets were simulated from a full 2-1 TMDD model and fitted to 2-1 TMDD models, to its approximations, and to the standard (1-1) QSS model. For a mAb with a soluble target, it was demonstrated that the 2-1 QSS model provided nearly identical description of the observed (simulated) free drug and total target concentrations, although there was some minor bias in predictions of unobserved free target concentrations. The standard QSS approximation also provided a good description of the observed data, but was not able to distinguish between free drug concentrations (with no target attached and both binding site free) and partially bound drug concentrations (with one of the binding sites occupied by the target). For a mAb with a membrane-bound target, the 2-1 MM approximation adequately described the data. The 2-1 QSS approximation converged 10 times faster than the full 2-1 TMDD, and its run time was comparable with the standard QSS model.

Venous Thromboembolism Requiring Extended Anticoagulation Among HIV-Infected Patients in a Rural, Resource-Constrained Setting in Western Kenya.

PubMed

Kanyi, John; Karwa, Rakhi; Pastakia, Sonak Dinesh; Manji, Imran; Manyara, Simon; Saina, Collins

2017-05-01

HIV-infected patients are at an increased risk of developing venous thromboembolism (VTE), and minimal data are available to describe the need for extended treatment. To evaluate the frequency of and determine predictive risk factors for extended anticoagulation of VTE in HIV-infected patients in rural, western Kenya. A retrospective chart review was conducted at the Anticoagulation Monitoring Service affiliated with Moi Teaching and Referral Hospital and the Academic Model Providing Access to Healthcare. Data were collected on patients who were HIV-infected and receiving anticoagulation for lower-limb deep vein thrombosis. The need for extended anticoagulation, defined as receiving ≥7 months of warfarin therapy, was established based on patient symptoms or Doppler ultrasound-confirmed diagnosis. Evaluation of the secondary outcomes utilized a univariate analysis to identify risk factors associated with extended anticoagulation. A total of 71 patients were included in the analysis; 27 patients (38%) required extended anticoagulation. The univariate analysis showed a statistically significant association between the need for extended anticoagulation and achieving a therapeutic international normalized ratio within 21 days in both the unadjusted and adjusted analysis. Patients with a history of opportunistic infections required an extended duration of anticoagulation in the adjusted analysis: odds ratio = 3.42; 95% CI = 1.04-11.32; P = 0.04. This study shows that there may be a need for increased duration of anticoagulation in HIV-infected patients, with a need to address the issue of long-term management. Guideline recommendations are needed to address the complexity of treatment issues in this population.

Survival Benefit of Japanese Extended Lymphadenectomy for Clinically Node-Negative and Node-Positive Colorectal Cancers.

PubMed

Ouchi, Akira; Komori, Koji; Kimura, Kenya; Kinoshita, Takashi; Shimizu, Yasuhiro; Nagino, Masato

2018-02-01

The impact of extended lymphadenectomy for colorectal cancer is still not sufficiently clear. The aim of the present study was to evaluate the survival benefit of extended lymphadenectomy compared with nonextended lymphadenectomy for clinically node-negative and node-positive colorectal cancers. The present study was a retrospective cohort study that used prospectively collected data and a propensity score matching method. The present study was conducted at a single specialized colorectal surgery department. Of the 1314 patients who underwent radical resection with nonextended or extended lymphadenectomy between 1988 and 2007, we included 711 and 603 patients in the cN0 and cN1/2 series. Propensity score matching was applied, and 141 and 63 pairs were extracted from the cN0 and cN1/2 series. Disease-free survival, cancer-specific survival, and overall survival of the 2 groups were calculated and compared. In the cN0 series, no differences were observed in the long-term outcomes between the nonextended and extended groups. In the cN1/2 series, the disease-free survival, cancer-specific survival and overall survival were significantly higher (log rank, p = 0.04, p = 0.02, and p = 0.01, respectively), and the frequency of local recurrence was significantly lower (p = 0.04) in the extended group. The present study was limited by its nonrandomized retrospective design. Extended lymphadenectomy demonstrated a good inhibitory effect on the local recurrence rate and led to improved disease-free survival, cancer-specific survival, and overall survival of patients in the cN1/2 series. See Video Abstract at http://links.lww.com/DCR/A517.

Network growth models: A behavioural basis for attachment proportional to fitness

NASA Astrophysics Data System (ADS)

Bell, Michael; Perera, Supun; Piraveenan, Mahendrarajah; Bliemer, Michiel; Latty, Tanya; Reid, Chris

2017-02-01

Several growth models have been proposed in the literature for scale-free complex networks, with a range of fitness-based attachment models gaining prominence recently. However, the processes by which such fitness-based attachment behaviour can arise are less well understood, making it difficult to compare the relative merits of such models. This paper analyses an evolutionary mechanism that would give rise to a fitness-based attachment process. In particular, it is proven by analytical and numerical methods that in homogeneous networks, the minimisation of maximum exposure to node unfitness leads to attachment probabilities that are proportional to node fitness. This result is then extended to heterogeneous networks, with supply chain networks being used as an example.

Warm and cold fermionic dark matter via freeze-in

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

Klasen, Michael; Yaguna, Carlos E., E-mail: michael.klasen@uni-muenster.de, E-mail: carlos.yaguna@uni-muenster.de

2013-11-01

The freeze-in mechanism of dark matter production provides a simple and intriguing alternative to the WIMP paradigm. In this paper, we analyze whether freeze-in can be used to account for the dark matter in the so-called singlet fermionic model. In it, the SM is extended with only two additional fields, a singlet scalar that mixes with the Higgs boson, and the dark matter particle, a fermion assumed to be odd under a Z{sub 2} symmetry. After numerically studying the generation of dark matter, we analyze the dependence of the relic density with respect to all the free parameters of themore » model. These results are then used to obtain the regions of the parameter space that are compatible with the dark matter constraint. We demonstrate that the observed dark matter abundance can be explained via freeze-in over a wide range of masses extending down to the keV range. As a result, warm and cold dark matter can be obtained in this model. It is also possible to have dark matter masses well above the unitarity bound for WIMPs.« less

Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation

PubMed Central

Botello-Smith, Wesley M.; Luo, Ray

2016-01-01

Continuum solvent models have been widely used in biomolecular modeling applications. Recently much attention has been given to inclusion of implicit membrane into existing continuum Poisson-Boltzmann solvent models to extend their applications to membrane systems. Inclusion of an implicit membrane complicates numerical solutions of the underlining Poisson-Boltzmann equation due to the dielectric inhomogeneity on the boundary surfaces of a computation grid. This can be alleviated by the use of the periodic boundary condition, a common practice in electrostatic computations in particle simulations. The conjugate gradient and successive over-relaxation methods are relatively straightforward to be adapted to periodic calculations, but their convergence rates are quite low, limiting their applications to free energy simulations that require a large number of conformations to be processed. To accelerate convergence, the Incomplete Cholesky preconditioning and the geometric multi-grid methods have been extended to incorporate periodicity for biomolecular applications. Impressive convergence behaviors were found as in the previous applications of these numerical methods to tested biomolecules and MMPBSA calculations. PMID:26389966

A framework for quantifying net benefits of alternative prognostic models‡

PubMed Central

Rapsomaniki, Eleni; White, Ian R; Wood, Angela M; Thompson, Simon G

2012-01-01

New prognostic models are traditionally evaluated using measures of discrimination and risk reclassification, but these do not take full account of the clinical and health economic context. We propose a framework for comparing prognostic models by quantifying the public health impact (net benefit) of the treatment decisions they support, assuming a set of predetermined clinical treatment guidelines. The change in net benefit is more clinically interpretable than changes in traditional measures and can be used in full health economic evaluations of prognostic models used for screening and allocating risk reduction interventions. We extend previous work in this area by quantifying net benefits in life years, thus linking prognostic performance to health economic measures; by taking full account of the occurrence of events over time; and by considering estimation and cross-validation in a multiple-study setting. The method is illustrated in the context of cardiovascular disease risk prediction using an individual participant data meta-analysis. We estimate the number of cardiovascular-disease-free life years gained when statin treatment is allocated based on a risk prediction model with five established risk factors instead of a model with just age, gender and region. We explore methodological issues associated with the multistudy design and show that cost-effectiveness comparisons based on the proposed methodology are robust against a range of modelling assumptions, including adjusting for competing risks. Copyright © 2011 John Wiley & Sons, Ltd. PMID:21905066

Using landscape epidemiological models to understand the distribution of chronic wasting disease in the Midwestern USA

USGS Publications Warehouse

Robinson, Stacie J.; Samuel, Michael D.; Rolley, Robert E.; Shelton, Paul

2013-01-01

Animal movement across the landscape plays a critical role in the ecology of infectious wildlife diseases. Dispersing animals can spread pathogens between infected areas and naïve populations. While tracking free-ranging animals over the geographic scales relevant to landscape-level disease management is challenging, landscape features that influence gene flow among wildlife populations may also influence the contact rates and disease spread between populations. We used spatial diffusion and barriers to white-tailed deer gene flow, identified through landscape genetics, to model the distribution of chronic wasting disease (CWD) in the infected region of southern Wisconsin and northern Illinois, USA. Our generalized linear model showed that risk of CWD infection declined exponentially with distance from current outbreaks, and inclusion of gene flow barriers dramatically improved fit and predictive power of the model. Our results indicate that CWD is spreading across the Midwestern landscape from these two endemic foci, but spread is strongly influenced by highways and rivers that also reduce deer gene flow. We used our model to plot a risk map, providing important information for CWD management by identifying likely routes of disease spread and providing a tool for prioritizing disease monitoring and containment efforts. The current analysis may serve as a framework for modeling future disease risk drawing on genetic information to investigate barriers to spread and extending management and monitoring beyond currently affected regions.

Kinetic modeling of x-ray laser-driven solid Al plasmas via particle-in-cell simulation

NASA Astrophysics Data System (ADS)

Royle, R.; Sentoku, Y.; Mancini, R. C.; Paraschiv, I.; Johzaki, T.

2017-06-01

Solid-density plasmas driven by intense x-ray free-electron laser (XFEL) radiation are seeded by sources of nonthermal photoelectrons and Auger electrons that ionize and heat the target via collisions. Simulation codes that are commonly used to model such plasmas, such as collisional-radiative (CR) codes, typically assume a Maxwellian distribution and thus instantaneous thermalization of the source electrons. In this study, we present a detailed description and initial applications of a collisional particle-in-cell code, picls, that has been extended with a self-consistent radiation transport model and Monte Carlo models for photoionization and K L L Auger ionization, enabling the fully kinetic simulation of XFEL-driven plasmas. The code is used to simulate two experiments previously performed at the Linac Coherent Light Source investigating XFEL-driven solid-density Al plasmas. It is shown that picls-simulated pulse transmissions using the Ecker-Kröll continuum-lowering model agree much better with measurements than do simulations using the Stewart-Pyatt model. Good quantitative agreement is also found between the time-dependent picls results and those of analogous simulations by the CR code scfly, which was used in the analysis of the experiments to accurately reproduce the observed K α emissions and pulse transmissions. Finally, it is shown that the effects of the nonthermal electrons are negligible for the conditions of the particular experiments under investigation.

Main rotor free wake geometry effects on blade air loads and response for helicopters in steady maneuvers. Volume 1: Theoretical formulation and analysis of results

NASA Technical Reports Server (NTRS)

Sadler, S. G.

1972-01-01

A mathematical model and computer program were implemented to study the main rotor free wake geometry effects on helicopter rotor blade air loads and response in steady maneuvers. The theoretical formulation and analysis of results are presented.

Scale Free Reduced Rank Image Analysis.

ERIC Educational Resources Information Center

Horst, Paul

In the traditional Guttman-Harris type image analysis, a transformation is applied to the data matrix such that each column of the transformed data matrix is the best least squares estimate of the corresponding column of the data matrix from the remaining columns. The model is scale free. However, it assumes (1) that the correlation matrix is…

Quantitative multi-color FRET measurements by Fourier lifetime excitation-emission matrix spectroscopy.

PubMed

Zhao, Ming; Huang, Run; Peng, Leilei

2012-11-19

Förster resonant energy transfer (FRET) is extensively used to probe macromolecular interactions and conformation changes. The established FRET lifetime analysis method measures the FRET process through its effect on the donor lifetime. In this paper we present a method that directly probes the time-resolved FRET signal with frequency domain Fourier lifetime excitation-emission matrix (FLEEM) measurements. FLEEM separates fluorescent signals by their different phonon energy pathways from excitation to emission. The FRET process generates a unique signal channel that is initiated by donor excitation but ends with acceptor emission. Time-resolved analysis of the FRET EEM channel allows direct measurements on the FRET process, unaffected by free fluorophores that might be present in the sample. Together with time-resolved analysis on non-FRET channels, i.e. donor and acceptor EEM channels, time resolved EEM analysis allows precise quantification of FRET in the presence of free fluorophores. The method is extended to three-color FRET processes, where quantification with traditional methods remains challenging because of the significantly increased complexity in the three-way FRET interactions. We demonstrate the time-resolved EEM analysis method with quantification of three-color FRET in incompletely hybridized triple-labeled DNA oligonucleotides. Quantitative measurements of the three-color FRET process in triple-labeled dsDNA are obtained in the presence of free single-labeled ssDNA and double-labeled dsDNA. The results establish a quantification method for studying multi-color FRET between multiple macromolecules in biochemical equilibrium.

Quantitative multi-color FRET measurements by Fourier lifetime excitation-emission matrix spectroscopy

PubMed Central

Zhao, Ming; Huang, Run; Peng, Leilei

2012-01-01

Förster resonant energy transfer (FRET) is extensively used to probe macromolecular interactions and conformation changes. The established FRET lifetime analysis method measures the FRET process through its effect on the donor lifetime. In this paper we present a method that directly probes the time-resolved FRET signal with frequency domain Fourier lifetime excitation-emission matrix (FLEEM) measurements. FLEEM separates fluorescent signals by their different phonon energy pathways from excitation to emission. The FRET process generates a unique signal channel that is initiated by donor excitation but ends with acceptor emission. Time-resolved analysis of the FRET EEM channel allows direct measurements on the FRET process, unaffected by free fluorophores that might be present in the sample. Together with time-resolved analysis on non-FRET channels, i.e. donor and acceptor EEM channels, time resolved EEM analysis allows precise quantification of FRET in the presence of free fluorophores. The method is extended to three-color FRET processes, where quantification with traditional methods remains challenging because of the significantly increased complexity in the three-way FRET interactions. We demonstrate the time-resolved EEM analysis method with quantification of three-color FRET in incompletely hybridized triple-labeled DNA oligonucleotides. Quantitative measurements of the three-color FRET process in triple-labeled dsDNA are obtained in the presence of free single-labeled ssDNA and double-labeled dsDNA. The results establish a quantification method for studying multi-color FRET between multiple macromolecules in biochemical equilibrium. PMID:23187535

Quasi-steady aerodynamic model of clap-and-fling flapping MAV and validation using free-flight data.

PubMed

Armanini, S F; Caetano, J V; Croon, G C H E de; Visser, C C de; Mulder, M

2016-06-30

Flapping-wing aerodynamic models that are accurate, computationally efficient and physically meaningful, are challenging to obtain. Such models are essential to design flapping-wing micro air vehicles and to develop advanced controllers enhancing the autonomy of such vehicles. In this work, a phenomenological model is developed for the time-resolved aerodynamic forces on clap-and-fling ornithopters. The model is based on quasi-steady theory and accounts for inertial, circulatory, added mass and viscous forces. It extends existing quasi-steady approaches by: including a fling circulation factor to account for unsteady wing-wing interaction, considering real platform-specific wing kinematics and different flight regimes. The model parameters are estimated from wind tunnel measurements conducted on a real test platform. Comparison to wind tunnel data shows that the model predicts the lift forces on the test platform accurately, and accounts for wing-wing interaction effectively. Additionally, validation tests with real free-flight data show that lift forces can be predicted with considerable accuracy in different flight regimes. The complete parameter-varying model represents a wide range of flight conditions, is computationally simple, physically meaningful and requires few measurements. It is therefore potentially useful for both control design and preliminary conceptual studies for developing new platforms.

Coarse Grained Model for Biological Simulations: Recent Refinements and Validation

PubMed Central

Vicatos, Spyridon; Rychkova, Anna; Mukherjee, Shayantani; Warshel, Arieh

2014-01-01

Exploring the free energy landscape of proteins and modeling the corresponding functional aspects presents a major challenge for computer simulation approaches. This challenge is due to the complexity of the landscape and the enormous computer time needed for converging simulations. The use of various simplified coarse grained (CG) models offers an effective way of sampling the landscape, but most current models are not expected to give a reliable description of protein stability and functional aspects. The main problem is associated with insufficient focus on the electrostatic features of the model. In this respect our recent CG model offers significant advantage as it has been refined while focusing on its electrostatic free energy. Here we review the current state of our model, describing recent refinement, extensions and validation studies while focusing on demonstrating key applications. These include studies of protein stability, extending the model to include membranes and electrolytes and electrodes as well as studies of voltage activated proteins, protein insertion trough the translocon, the action of molecular motors and even the coupling of the stalled ribosome and the translocon. Our example illustrates the general potential of our approach in overcoming major challenges in studies of structure function correlation in proteins and large macromolecular complexes. PMID:25050439

Effect of Cross-Linking on Free Volume Properties of PEG Based Thiol-Ene Networks

NASA Astrophysics Data System (ADS)

Ramakrishnan, Ramesh; Vasagar, Vivek; Nazarenko, Sergei

According to the Fox and Loshaek theory, in elastomeric networks, free volume decreases linearly with the cross-link density increase. The aim of this study is to show whether the poly(ethylene glycol) (PEG) based multicomponent thiol-ene elastomeric networks demonstrate this model behavior? Networks with a broad cross-link density range were prepared by changing the ratio of the trithiol crosslinker to PEG dithiol and then UV cured with PEG diene while maintaining 1:1 thiol:ene stoichiometry. Pressure-volume-temperature (PVT) data of the networks was generated from the high pressure dilatometry experiments which was fit using the Simha-Somcynsky Equation-of-State analysis to obtain the fractional free volume of the networks. Using Positron Annihilation Lifetime Spectroscopy (PALS) analysis, the average free volume hole size of the networks was also quantified. The fractional free volume and the average free volume hole size showed a linear change with the cross-link density confirming that the Fox and Loshaek theory can be applied to this multicomponent system. Gas diffusivities of the networks showed a good correlation with free volume. A free volume based model was developed to describe the gas diffusivity trends as a function of cross-link density.

Nonlinear programming extensions to rational function approximation methods for unsteady aerodynamic forces

NASA Technical Reports Server (NTRS)

Tiffany, Sherwood H.; Adams, William M., Jr.

1988-01-01

The approximation of unsteady generalized aerodynamic forces in the equations of motion of a flexible aircraft are discussed. Two methods of formulating these approximations are extended to include the same flexibility in constraining the approximations and the same methodology in optimizing nonlinear parameters as another currently used extended least-squares method. Optimal selection of nonlinear parameters is made in each of the three methods by use of the same nonlinear, nongradient optimizer. The objective of the nonlinear optimization is to obtain rational approximations to the unsteady aerodynamics whose state-space realization is lower order than that required when no optimization of the nonlinear terms is performed. The free linear parameters are determined using the least-squares matrix techniques of a Lagrange multiplier formulation of an objective function which incorporates selected linear equality constraints. State-space mathematical models resulting from different approaches are described and results are presented that show comparative evaluations from application of each of the extended methods to a numerical example.

Diagnostic utility of appetite loss in addition to existing prediction models for community-acquired pneumonia in the elderly: a prospective diagnostic study in acute care hospitals in Japan.

PubMed

Takada, Toshihiko; Yamamoto, Yosuke; Terada, Kazuhiko; Ohta, Mitsuyasu; Mikami, Wakako; Yokota, Hajime; Hayashi, Michio; Miyashita, Jun; Azuma, Teruhisa; Fukuma, Shingo; Fukuhara, Shunichi

2017-11-08

Diagnosis of community-acquired pneumonia (CAP) in the elderly is often delayed because of atypical presentation and non-specific symptoms, such as appetite loss, falls and disturbance in consciousness. The aim of this study was to investigate the external validity of existing prediction models and the added value of the non-specific symptoms for the diagnosis of CAP in elderly patients. Prospective cohort study. General medicine departments of three teaching hospitals in Japan. A total of 109 elderly patients who consulted for upper respiratory symptoms between 1 October 2014 and 30 September 2016. The reference standard for CAP was chest radiograph evaluated by two certified radiologists. The existing models were externally validated for diagnostic performance by calibration plot and discrimination. To evaluate the additional value of the non-specific symptoms to the existing prediction models, we developed an extended logistic regression model. Calibration, discrimination, category-free net reclassification improvement (NRI) and decision curve analysis (DCA) were investigated in the extended model. Among the existing models, the model by van Vugt demonstrated the best performance, with an area under the curve of 0.75(95% CI 0.63 to 0.88); calibration plot showed good fit despite a significant Hosmer-Lemeshow test (p=0.017). Among the non-specific symptoms, appetite loss had positive likelihood ratio of 3.2 (2.0-5.3), negative likelihood ratio of 0.4 (0.2-0.7) and OR of 7.7 (3.0-19.7). Addition of appetite loss to the model by van Vugt led to improved calibration at p=0.48, NRI of 0.53 (p=0.019) and higher net benefit by DCA. Information on appetite loss improved the performance of an existing model for the diagnosis of CAP in the elderly. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

An Overview of NASA's Oribital Debris Environment Model

NASA Technical Reports Server (NTRS)

Matney, Mark

2010-01-01

Using updated measurement data, analysis tools, and modeling techniques; the NASA Orbital Debris Program Office has created a new Orbital Debris Environment Model. This model extends the coverage of orbital debris flux throughout the Earth orbit environment, and includes information on the mass density of the debris as well as the uncertainties in the model environment. This paper will give an overview of this model and its implications for spacecraft risk analysis.

Linear mixed-effects models for within-participant psychology experiments: an introductory tutorial and free, graphical user interface (LMMgui).

PubMed

Magezi, David A

2015-01-01

Linear mixed-effects models (LMMs) are increasingly being used for data analysis in cognitive neuroscience and experimental psychology, where within-participant designs are common. The current article provides an introductory review of the use of LMMs for within-participant data analysis and describes a free, simple, graphical user interface (LMMgui). LMMgui uses the package lme4 (Bates et al., 2014a,b) in the statistical environment R (R Core Team).

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.

PubMed

Chen, Haochuan; Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng

2018-06-18

Extended adaptive biasing force (eABF), a collective variable (CV)-based importance-sampling algorithm, has proven to be very robust and efficient compared with the original ABF algorithm. Its implementation in Colvars, a software addition to molecular dynamics (MD) engines, is, however, currently limited to NAMD and LAMMPS. To broaden the scope of eABF and its variants, like its generalized form (egABF), and make them available to other MD engines, e.g., GROMACS, AMBER, CP2K, and openMM, we present a PLUMED-based implementation, called extended-Lagrangian free energy calculation (ELF). This implementation can be used as a stand-alone gradient estimator for other CV-based sampling algorithms, such as temperature-accelerated MD (TAMD) and extended-Lagrangian metadynamics (MtD). ELF provides the end user with a convenient framework to help select the best-suited importance-sampling algorithm for a given application without any commitment to a particular MD engine.

Classification of standard-like heterotic-string vacua

NASA Astrophysics Data System (ADS)

Faraggi, Alon E.; Rizos, John; Sonmez, Hasan

2018-02-01

We extend the free fermionic classification methodology to the class of standard-like heterotic-string vacua, in which the SO (10) GUT symmetry is broken at the string level to SU (3) × SU (2) × U(1) 2. The space of GGSO free phase configurations in this case is vastly enlarged compared to the corresponding SO (6) × SO (4) and SU (5) × U (1) vacua. Extracting substantial numbers of phenomenologically viable models therefore requires a modification of the classification methods. This is achieved by identifying conditions on the GGSO projection coefficients, which are satisfied at the SO (10) level by random phase configurations, and that lead to three generation models with the SO (10) symmetry broken to the SU (3) × SU (2) × U(1) 2 subgroup. Around each of these fertile SO (10) configurations, we perform a complete classification of standard-like models, by adding the SO (10) symmetry breaking basis vectors, and scanning all the associated GGSO phases. Following this methodology we are able to generate some 107 three generation Standard-like Models. We present the results of the classification and one exemplary model with distinct phenomenological properties, compared to previous SLM constructions.

Sensitivity analysis of free vibration characteristics of an in situ railway concrete sleeper to variations of rail pad parameters

NASA Astrophysics Data System (ADS)

Kaewunruen, Sakdirat; Remennikov, Alex M.

2006-11-01

The vibration of in situ concrete sleepers in a railway track structure is a major factor causing cracking of prestressed concrete sleepers and excessive railway track maintenance cost. Not only does the ballast interact with the sleepers, but the rail pads also take part in affecting their free vibration characteristics. This paper presents a sensitivity analysis of free vibration behaviors of an in situ railway concrete sleeper (standard gauge sleeper), incorporating sleeper/ballast interaction, subjected to the variations of rail pad properties. Through finite element analysis, Timoshenko-beam and spring elements were used in the in situ railway concrete sleeper modeling. This model highlights the influence of rail pad parameters on the free vibration characteristics of in situ sleepers. In addition, information on the first five flexural vibration modes indicates the dynamic performance of railway track when using different types of rail pads, as it plays a vital role in the cracking deterioration of concrete sleepers.

Heat Transfer Analysis in Wire Bundles for Aerospace Vehicles

NASA Technical Reports Server (NTRS)

Rickman, S. L.; Iamello, C. J.

2016-01-01

Design of wiring for aerospace vehicles relies on an understanding of "ampacity" which refers to the current carrying capacity of wires, either, individually or in wire bundles. Designers rely on standards to derate allowable current flow to prevent exceedance of wire temperature limits due to resistive heat dissipation within the wires or wire bundles. These standards often add considerable margin and are based on empirical data. Commercial providers are taking an aggressive approach to wire sizing which challenges the conventional wisdom of the established standards. Thermal modelling of wire bundles may offer significant mass reduction in a system if the technique can be generalized to produce reliable temperature predictions for arbitrary bundle configurations. Thermal analysis has been applied to the problem of wire bundles wherein any or all of the wires within the bundle may carry current. Wire bundles present analytical challenges because the heat transfer path from conductors internal to the bundle is tortuous, relying on internal radiation and thermal interface conductance to move the heat from within the bundle to the external jacket where it can be carried away by convective and radiative heat transfer. The problem is further complicated by the dependence of wire electrical resistivity on temperature. Reduced heat transfer out of the bundle leads to higher conductor temperatures and, hence, increased resistive heat dissipation. Development of a generalized wire bundle thermal model is presented and compared with test data. The steady state heat balance for a single wire is derived and extended to the bundle configuration. The generalized model includes the effects of temperature varying resistance, internal radiation and thermal interface conductance, external radiation and temperature varying convective relief from the free surface. The sensitivity of the response to uncertainties in key model parameters is explored using Monte Carlo analysis.

Extending the Riemann-Solver-Free High-Order Space-Time Discontinuous Galerkin Cell Vertex Scheme (DG-CVS) to Solve Compressible Magnetohydrodynamics Equations

DTIC Science & Technology

2016-06-08

forces. Plasmas in hypersonic and astrophysical flows are one of the most typical examples of such conductive fluids. Though MHD models are a low...remain powerful tools in helping researchers to understand the complex physical processes in the geospace environment. For example, the ideal MHD...vertex level within each physical time step. For this reason and the method’s DG ingredient, the method was named as the space-time discontinuous Galerkin

Screening of Potential Small Volume Resuscitation Products Using a Severe Hemorrhage Sedated Swine Model

DTIC Science & Technology

2012-03-30

as though uncomfortable (CNS adverse overdose reaction seen in hu- mans), with body movements such as extension of the limbs. One animal had...would account for the dra- matic results noted in the present experiments. VPA is a drug that has been accidentally or in- tentionally overdosed many...a large proportion of the VPA is free, exacerbating its effects. Normal half life is 7-15 hrs [34] but can be extended by overdose . Serum

Analysis of electron transfer processes across liquid/liquid interfaces: estimation of free energy of activation using diffuse boundary model.

PubMed

Harinipriya, S; Sangaranarayanan, M V

2006-01-31

The evaluation of the free energy of activation pertaining to the electron-transfer reactions occurring at liquid/liquid interfaces is carried out employing a diffuse boundary model. The interfacial solvation numbers are estimated using a lattice gas model under the quasichemical approximation. The standard reduction potentials of the redox couples, appropriate inner potential differences, dielectric permittivities, as well as the width of the interface are included in the analysis. The methodology is applied to the reaction between [Fe(CN)6](3-/4-) and [Lu(biphthalocyanine)](3+/4+) at water/1,2-dichloroethane interface. The rate-determining step is inferred from the estimated free energy of activation for the constituent processes. The results indicate that the solvent shielding effect and the desolvation of the reactants at the interface play a central role in dictating the free energy of activation. The heterogeneous electron-transfer rate constant is evaluated from the molar reaction volume and the frequency factor.

Stability analysis of free piston Stirling engines

NASA Astrophysics Data System (ADS)

Bégot, Sylvie; Layes, Guillaume; Lanzetta, François; Nika, Philippe

2013-03-01

This paper presents a stability analysis of a free piston Stirling engine. The model and the detailed calculation of pressures losses are exposed. Stability of the machine is studied by the observation of the eigenvalues of the model matrix. Model validation based on the comparison with NASA experimental results is described. The influence of operational and construction parameters on performance and stability issues is exposed. The results show that most parameters that are beneficial for machine power seem to induce irregular mechanical characteristics with load, suggesting that self-sustained oscillations could be difficult to maintain and control.

Symbolic discrete event system specification

NASA Technical Reports Server (NTRS)

Zeigler, Bernard P.; Chi, Sungdo

1992-01-01

Extending discrete event modeling formalisms to facilitate greater symbol manipulation capabilities is important to further their use in intelligent control and design of high autonomy systems. An extension to the DEVS formalism that facilitates symbolic expression of event times by extending the time base from the real numbers to the field of linear polynomials over the reals is defined. A simulation algorithm is developed to generate the branching trajectories resulting from the underlying nondeterminism. To efficiently manage symbolic constraints, a consistency checking algorithm for linear polynomial constraints based on feasibility checking algorithms borrowed from linear programming has been developed. The extended formalism offers a convenient means to conduct multiple, simultaneous explorations of model behaviors. Examples of application are given with concentration on fault model analysis.

Investigating the generation of Love waves in secondary microseisms using 3D numerical simulations

NASA Astrophysics Data System (ADS)

Wenk, Stefan; Hadziioannou, Celine; Pelties, Christian; Igel, Heiner

2014-05-01

Longuet-Higgins (1950) proposed that secondary microseismic noise can be attributed to oceanic disturbances by surface gravity wave interference causing non-linear, second-order pressure perturbations at the ocean bottom. As a first approximation, this source mechanism can be considered as a force acting normal to the ocean bottom. In an isotropic, layered, elastic Earth model with plain interfaces, vertical forces generate P-SV motions in the vertical plane of source and receiver. In turn, only Rayleigh waves are excited at the free surface. However, several authors report on significant Love wave contributions in the secondary microseismic frequency band of real data measurements. The reason is still insufficiently analysed and several hypothesis are under debate: - The source mechanism has strongest influence on the excitation of shear motions, whereas the source direction dominates the effect of Love wave generation in case of point force sources. Darbyshire and Okeke (1969) proposed the topographic coupling effect of pressure loads acting on a sloping sea-floor to generate the shear tractions required for Love wave excitation. - Rayleigh waves can be converted into Love waves by scattering. Therefore, geometric scattering at topographic features or internal scattering by heterogeneous material distributions can cause Love wave generation. - Oceanic disturbances act on large regions of the ocean bottom, and extended sources have to be considered. In combination with topographic coupling and internal scattering, the extent of the source region and the timing of an extended source should effect Love wave excitation. We try to elaborate the contribution of different source mechanisms and scattering effects on Love to Rayleigh wave energy ratios by 3D numerical simulations. In particular, we estimate the amount of Love wave energy generated by point and extended sources acting on the free surface. Simulated point forces are modified in their incident angle, whereas extended sources are adapted in their spatial extent, magnitude and timing. Further, the effect of variations in the correlation length and perturbation magnitude of a random free surface topography as well as an internal random material distribution are studied.

An extended lattice model accounting for traffic jerk

NASA Astrophysics Data System (ADS)

Redhu, Poonam; Siwach, Vikash

2018-02-01

In this paper, a flux difference lattice hydrodynamics model is extended by considering the traffic jerk effect which comes due to vehicular motion of non-motor automobiles. The effect of traffic jerk has been examined through linear stability analysis and shown that it can significantly enlarge the unstable region on the phase diagram. To describe the phase transition of traffic flow, mKdV equation near the critical point is derived through nonlinear stability analysis. The theoretical findings have been verified using numerical simulation which confirms that the jerk parameter plays an important role in stabilizing the traffic jam efficiently in sensing the flux difference of leading sites.

Improved native UV laser induced fluorescence detection for single cell analysis in poly(dimethylsiloxane) microfluidic devices.

PubMed

Hellmich, Wibke; Greif, Dominik; Pelargus, Christoph; Anselmetti, Dario; Ros, Alexandra

2006-10-20

Single cell analytics is a key method in the framework of proteom research allowing analyses, which are not subjected to ensemble-averaging, cell-cycle or heterogeneous cell-population effects. Our previous studies on single cell analysis in poly(dimethylsiloxane) microfluidic devices with native label-free laser induced fluorescence detection [W. Hellmich, C. Pelargus, K. Leffhalm, A. Ros, D. Anselmetti, Electrophoresis 26 (2005) 3689] were extended in order to improve separation efficiency and detection sensitivity. Here, we particularly focus on the influence of poly(oxyethylene) based coatings on the separation performance. In addition, the influence on background fluorescence is studied by the variation of the incident laser power as well as the adaptation of the confocal volume to the microfluidic channel dimensions. Last but not least, the use of carbon black particles further enhanced the detection limit to 25 nM, thereby reaching the relevant concentration ranges necessary for the label-free detection of low abundant proteins in single cells. On the basis of these results, we demonstrate the first electropherogram from an individual Spodoptera frugiperda (Sf9) cell with native label-free UV-LIF detection in a microfluidic chip.

Spatial analysis of relative humidity during ungauged periods in a mountainous region

NASA Astrophysics Data System (ADS)

Um, Myoung-Jin; Kim, Yeonjoo

2017-08-01

Although atmospheric humidity influences environmental and agricultural conditions, thereby influencing plant growth, human health, and air pollution, efforts to develop spatial maps of atmospheric humidity using statistical approaches have thus far been limited. This study therefore aims to develop statistical approaches for inferring the spatial distribution of relative humidity (RH) for a mountainous island, for which data are not uniformly available across the region. A multiple regression analysis based on various mathematical models was used to identify the optimal model for estimating monthly RH by incorporating not only temperature but also location and elevation. Based on the regression analysis, we extended the monthly RH data from weather stations to cover the ungauged periods when no RH observations were available. Then, two different types of station-based data, the observational data and the data extended via the regression model, were used to form grid-based data with a resolution of 100 m. The grid-based data that used the extended station-based data captured the increasing RH trend along an elevation gradient. Furthermore, annual RH values averaged over the regions were examined. Decreasing temporal trends were found in most cases, with magnitudes varying based on the season and region.

More Frequent Cloud Free Sky and Less Surface Solar Radiation in China from 1955-2000

NASA Technical Reports Server (NTRS)

Qian, Yun; Kaiser, Dale P.; Leung, L. Ruby; Xu, Ming

2006-01-01

In this study, we used newly available data frorn extended weather stations and time period to reveal that much of China has experienced significant decreases in cloud cover over the last half of the Twentieth century. This conclusion is supported by analysis of the more reliably observed frequency of cloud-free sky and overcast sky. We estimated that the total cloud cover and low cloud cover in China have decreased 0.88% and 0.33% per decade, respectively, and cloud-free days have increased 0.60% and overcast days decreased 0.78% per decade from 1954-2001. Meanwhile, both solar radiation and pan evaporation have decreased in China, with'solar radiation decreasing 3.1 w/square m and pan evaporation decreasing 39 mm per decade. Combining these results with findings of previous studies, we speculated that increased air pollution may have produced a fog-like haze that reflected/absorbed radiation from the sun and resulted in less solar radiation reaching the surface, despite concurrent increasing trends in cloud-free sky over China.

Sorafenib improved progression-free survival in desmoid tumor study

Cancer.gov

In an NCI-funded trial for patients with desmoid tumors or aggressive fibromatosis (DT/DF), rare sarcomas with limited treatment options, the drug sorafenib tosylate (Nexavar) extended progression-free survival compared with a placebo.

The Utility of the Extended Images in Ambient Seismic Wavefield Migration

NASA Astrophysics Data System (ADS)

Girard, A. J.; Shragge, J. C.

2015-12-01

Active-source 3D seismic migration and migration velocity analysis (MVA) are robust and highly used methods for imaging Earth structure. One class of migration methods uses extended images constructed by incorporating spatial and/or temporal wavefield correlation lags to the imaging conditions. These extended images allow users to directly assess whether images focus better with different parameters, which leads to MVA techniques that are based on the tenets of adjoint-state theory. Under certain conditions (e.g., geographical, cultural or financial), however, active-source methods can prove impractical. Utilizing ambient seismic energy that naturally propagates through the Earth is an alternate method currently used in the scientific community. Thus, an open question is whether extended images are similarly useful for ambient seismic migration processing and verifying subsurface velocity models, and whether one can similarly apply adjoint-state methods to perform ambient migration velocity analysis (AMVA). Herein, we conduct a number of numerical experiments that construct extended images from ambient seismic recordings. We demonstrate that, similar to active-source methods, there is a sensitivity to velocity in ambient seismic recordings in the migrated extended image domain. In synthetic ambient imaging tests with varying degrees of error introduced to the velocity model, the extended images are sensitive to velocity model errors. To determine the extent of this sensitivity, we utilize acoustic wave-equation propagation and cross-correlation-based migration methods to image weak body-wave signals present in the recordings. Importantly, we have also observed scenarios where non-zero correlation lags show signal while zero-lags show none. This may be a valuable missing piece for ambient migration techniques that have yielded largely inconclusive results, and might be an important piece of information for performing AMVA from ambient seismic recordings.

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

Rabiti, Cristian; Alfonsi, Andrea; Huang, Dongli

This report collect the effort performed to improve the reliability analysis capabilities of the RAVEN code and explore new opportunity in the usage of surrogate model by extending the current RAVEN capabilities to multi physics surrogate models and construction of surrogate models for high dimensionality fields.

Multilevel mixed effects parametric survival models using adaptive Gauss-Hermite quadrature with application to recurrent events and individual participant data meta-analysis.

PubMed

Crowther, Michael J; Look, Maxime P; Riley, Richard D

2014-09-28

Multilevel mixed effects survival models are used in the analysis of clustered survival data, such as repeated events, multicenter clinical trials, and individual participant data (IPD) meta-analyses, to investigate heterogeneity in baseline risk and covariate effects. In this paper, we extend parametric frailty models including the exponential, Weibull and Gompertz proportional hazards (PH) models and the log logistic, log normal, and generalized gamma accelerated failure time models to allow any number of normally distributed random effects. Furthermore, we extend the flexible parametric survival model of Royston and Parmar, modeled on the log-cumulative hazard scale using restricted cubic splines, to include random effects while also allowing for non-PH (time-dependent effects). Maximum likelihood is used to estimate the models utilizing adaptive or nonadaptive Gauss-Hermite quadrature. The methods are evaluated through simulation studies representing clinically plausible scenarios of a multicenter trial and IPD meta-analysis, showing good performance of the estimation method. The flexible parametric mixed effects model is illustrated using a dataset of patients with kidney disease and repeated times to infection and an IPD meta-analysis of prognostic factor studies in patients with breast cancer. User-friendly Stata software is provided to implement the methods. Copyright © 2014 John Wiley & Sons, Ltd.

A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange and Beyond in Extended Systems

NASA Astrophysics Data System (ADS)

Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn

The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.

Crustal Structure of the Iceland Region from Spectrally Correlated Free-air and Terrain Gravity Data

NASA Technical Reports Server (NTRS)

Leftwich, T. E.; vonFrese, R. R. R. B.; Potts, L. V.; Roman, D. R.; Taylor, Patrick T.

2003-01-01

Seismic refraction studies have provided critical, but spatially restricted constraints on the structure of the Icelandic crust. To obtain a more comprehensive regional view of this tectonically complicated area, we spectrally correlated free-air gravity anomalies against computed gravity effects of the terrain for a crustal thickness model that also conforms to regional seismic and thermal constraints. Our regional crustal thickness estimates suggest thickened crust extends up to 500 km on either side of the Greenland-Scotland Ridge with the Iceland-Faeroe Ridge crust being less extended and on average 3-5 km thinner than the crust of the Greenland-Iceland Ridge. Crustal thickness estimates for Iceland range from 25-35 km in conformity with seismic predictions of a cooler, thicker crust. However, the deepening of our gravity-inferred Moho relative to seismic estimates at the thermal plume and rift zones of Iceland suggests partial melting. The amount of partial melting may range from about 8% beneath the rift zones to perhaps 20% above the plume core where mantle temperatures may be 200-400 C above normal. Beneath Iceland, areally limited regions of partial melting may also be compositionally and mechanically layered

Single-shot Monitoring of Ultrafast Processes via X-ray Streaking at a Free Electron Laser.

PubMed

Buzzi, Michele; Makita, Mikako; Howald, Ludovic; Kleibert, Armin; Vodungbo, Boris; Maldonado, Pablo; Raabe, Jörg; Jaouen, Nicolas; Redlin, Harald; Tiedtke, Kai; Oppeneer, Peter M; David, Christian; Nolting, Frithjof; Lüning, Jan

2017-08-03

The advent of x-ray free electron lasers has extended the unique capabilities of resonant x-ray spectroscopy techniques to ultrafast time scales. Here, we report on a novel experimental method that allows retrieving with a single x-ray pulse the time evolution of an ultrafast process, not only at a few discrete time delays, but continuously over an extended time window. We used a single x-ray pulse to resolve the laser-induced ultrafast demagnetisation dynamics in a thin cobalt film over a time window of about 1.6 ps with an excellent signal to noise ratio. From one representative single shot measurement we extract a spin relaxation time of (130 ± 30) fs with an average value, based on 193 single shot events of (113 ± 20) fs. These results are limited by the achieved experimental time resolution of 120 fs, and both values are in excellent agreement with previous results and theoretical modelling. More generally, this new experimental approach to ultrafast x-ray spectroscopy paves the way to the study of non-repetitive processes that cannot be investigated using traditional repetitive pump-probe schemes.

Ostrogradsky in theories with multiple fields

NASA Astrophysics Data System (ADS)

de Rham, Claudia; Matas, Andrew

2016-06-01

We review how the (absence of) Ostrogradsky instability manifests itself in theories with multiple fields. It has recently been appreciated that when multiple fields are present, the existence of higher derivatives may not automatically imply the existence of ghosts. We discuss the connection with gravitational theories like massive gravity and beyond Horndeski which manifest higher derivatives in some formulations and yet are free of Ostrogradsky ghost. We also examine an interesting new class of Extended Scalar-Tensor Theories of gravity which has been recently proposed. We show that for a subclass of these theories, the tensor modes are either not dynamical or are infinitely strongly coupled. Among the remaining theories for which the tensor modes are well-defined one counts one new model that is not field-redefinable to Horndeski via a conformal and disformal transformation but that does require the vacuum to break Lorentz invariance. We discuss the implications for the effective field theory of dark energy and the stability of the theory. In particular we find that if we restrict ourselves to the Extended Scalar-Tensor class of theories for which the tensors are well-behaved and the scalar is free from gradient or ghost instabilities on FLRW then we recover Horndeski up to field redefinitions.

Dynamic Chest Image Analysis: Evaluation of Model-Based Pulmonary Perfusion Analysis With Pyramid Images

DTIC Science & Technology

2001-10-25

Image Analysis aims to develop model-based computer analysis and visualization methods for showing focal and general abnormalities of lung ventilation and perfusion based on a sequence of digital chest fluoroscopy frames collected with the Dynamic Pulmonary Imaging technique 18,5,17,6. We have proposed and evaluated a multiresolutional method with an explicit ventilation model based on pyramid images for ventilation analysis. We have further extended the method for ventilation analysis to pulmonary perfusion. This paper focuses on the clinical evaluation of our method for

Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies

NASA Astrophysics Data System (ADS)

Pollard, Travis P.; Beck, Thomas L.

2018-06-01

Attempts to establish an absolute single-ion hydration free energy scale have followed multiple strategies. Two central themes consist of (1) employing bulk pair thermodynamic data and an underlying interfacial-potential-free model to partition the hydration free energy into individual contributions [Marcus, Latimer, and tetraphenyl-arsonium/tetraphenyl-borate (TATB) methods] or (2) utilizing bulk thermodynamic and cluster data to estimate the free energy to insert a proton into water, including in principle an interfacial potential contribution [the cluster pair approximation (CPA)]. While the results for the hydration free energy of the proton agree remarkably well between the three approaches in the first category, the value differs from the CPA result by roughly +10 kcal/mol, implying a value for the effective electrochemical surface potential of water of -0.4 V. This paper provides a computational re-analysis of the TATB method for single-ion free energies using quasichemical theory. A previous study indicated a significant discrepancy between the free energies of hydration for the TA cation and the TB anion. We show that the main contribution to this large computed difference is an electrostatic artifact arising from modeling interactions in periodic boundaries. No attempt is made here to develop more accurate models for the local ion/solvent interactions that may lead to further small free energy differences between the TA and TB ions, but the results clarify the primary importance of interfacial potential effects for analysis of the various free energy scales. Results are also presented, related to the TATB assumption in the organic solvents dimethyl sulfoxide and 1,2-dichloroethane.

Modal coupling procedures adapted to NASTRAN analysis of the 1/8-scale shuttle structural dynamics model. Volume 1: Technical report

NASA Technical Reports Server (NTRS)

Zalesak, J.

1975-01-01

A dynamic substructuring analysis, utilizing the component modes technique, of the 1/8 scale space shuttle orbiter finite element model is presented. The analysis was accomplished in 3 phases, using NASTRAN RIGID FORMAT 3, with appropriate Alters, on the IBM 360-370. The orbiter was divided into 5 substructures, each of which was reduced to interface degrees of freedom and generalized normal modes. The reduced substructures were coupled to yield the first 23 symmetric free-free orbiter modes, and the eigenvectors in the original grid point degree of freedom lineup were recovered. A comparison was made with an analysis which was performed with the same model using the direct coordinate elimination approach. Eigenvalues were extracted using the inverse power method.

Development of extended WRF variational data assimilation system (WRFDA) for WRF non-hydrostatic mesoscale model

NASA Astrophysics Data System (ADS)

Pattanayak, Sujata; Mohanty, U. C.

2018-06-01

The paper intends to present the development of the extended weather research forecasting data assimilation (WRFDA) system in the framework of the non-hydrostatic mesoscale model core of weather research forecasting system (WRF-NMM), as an imperative aspect of numerical modeling studies. Though originally the WRFDA provides improved initial conditions for advanced research WRF, we have successfully developed a unified WRFDA utility that can be used by the WRF-NMM core, as well. After critical evaluation, it has been strategized to develop a code to merge WRFDA framework and WRF-NMM output. In this paper, we have provided a few selected implementations and initial results through single observation test, and background error statistics like eigenvalues, eigenvector and length scale among others, which showcase the successful development of extended WRFDA code for WRF-NMM model. Furthermore, the extended WRFDA system is applied for the forecast of three severe cyclonic storms: Nargis (27 April-3 May 2008), Aila (23-26 May 2009) and Jal (4-8 November 2010) formed over the Bay of Bengal. Model results are compared and contrasted within the analysis fields and later on with high-resolution model forecasts. The mean initial position error is reduced by 33% with WRFDA as compared to GFS analysis. The vector displacement errors in track forecast are reduced by 33, 31, 30 and 20% to 24, 48, 72 and 96 hr forecasts respectively, in data assimilation experiments as compared to control run. The model diagnostics indicates successful implementation of WRFDA within the WRF-NMM system.

Nonpolar Solvation Free Energy from Proximal Distribution Functions

PubMed Central

Ou, Shu-Ching; Drake, Justin A.; Pettitt, B. Montgomery

2017-01-01

Using precomputed near neighbor or proximal distribution functions (pDFs) that approximate solvent density about atoms in a chemically bonded context one can estimate the solvation structures around complex solutes and the corresponding solute–solvent energetics. In this contribution, we extend this technique to calculate the solvation free energies (ΔG) of a variety of solutes. In particular we use pDFs computed for small peptide molecules to estimate ΔG for larger peptide systems. We separately compute the non polar (ΔGvdW) and electrostatic (ΔGelec) components of the underlying potential model. Here we show how the former can be estimated by thermodynamic integration using pDF-reconstructed solute–solvent interaction energy. The electrostatic component can be approximated with Linear Response theory as half of the electrostatic solute–solvent interaction energy. We test the method by calculating the solvation free energies of butane, propanol, polyalanine, and polyglycine and by comparing with traditional free energy simulations. Results indicate that the pDF-reconstruction algorithm approximately reproduces ΔGvdW calculated by benchmark free energy simulations to within ~ kcal/mol accuracy. The use of transferable pDFs for each solute atom allows for a rapid estimation of ΔG for arbitrary molecular systems. PMID:27992228

Nonunitary Lagrangians and Unitary Non-Lagrangian Conformal Field Theories.

PubMed

Buican, Matthew; Laczko, Zoltan

2018-02-23

In various dimensions, we can sometimes compute observables of interacting conformal field theories (CFTs) that are connected to free theories via the renormalization group (RG) flow by computing protected quantities in the free theories. On the other hand, in two dimensions, it is often possible to algebraically construct observables of interacting CFTs using free fields without the need to explicitly construct an underlying RG flow. In this Letter, we begin to extend this idea to higher dimensions by showing that one can compute certain observables of an infinite set of unitary strongly interacting four-dimensional N=2 superconformal field theories (SCFTs) by performing simple calculations involving sets of nonunitary free four-dimensional hypermultiplets. These free fields are distant cousins of the Majorana fermion underlying the two-dimensional Ising model and are not obviously connected to our interacting theories via an RG flow. Rather surprisingly, this construction gives us Lagrangians for particular observables in certain subsectors of many "non-Lagrangian" SCFTs by sacrificing unitarity while preserving the full N=2 superconformal algebra. As a by-product, we find relations between characters in unitary and nonunitary affine Kac-Moody algebras. We conclude by commenting on possible generalizations of our construction.

Nonunitary Lagrangians and Unitary Non-Lagrangian Conformal Field Theories

NASA Astrophysics Data System (ADS)

Buican, Matthew; Laczko, Zoltan

2018-02-01

In various dimensions, we can sometimes compute observables of interacting conformal field theories (CFTs) that are connected to free theories via the renormalization group (RG) flow by computing protected quantities in the free theories. On the other hand, in two dimensions, it is often possible to algebraically construct observables of interacting CFTs using free fields without the need to explicitly construct an underlying RG flow. In this Letter, we begin to extend this idea to higher dimensions by showing that one can compute certain observables of an infinite set of unitary strongly interacting four-dimensional N =2 superconformal field theories (SCFTs) by performing simple calculations involving sets of nonunitary free four-dimensional hypermultiplets. These free fields are distant cousins of the Majorana fermion underlying the two-dimensional Ising model and are not obviously connected to our interacting theories via an RG flow. Rather surprisingly, this construction gives us Lagrangians for particular observables in certain subsectors of many "non-Lagrangian" SCFTs by sacrificing unitarity while preserving the full N =2 superconformal algebra. As a by-product, we find relations between characters in unitary and nonunitary affine Kac-Moody algebras. We conclude by commenting on possible generalizations of our construction.

Model Based Analysis and Test Generation for Flight Software

NASA Technical Reports Server (NTRS)

Pasareanu, Corina S.; Schumann, Johann M.; Mehlitz, Peter C.; Lowry, Mike R.; Karsai, Gabor; Nine, Harmon; Neema, Sandeep

2009-01-01

We describe a framework for model-based analysis and test case generation in the context of a heterogeneous model-based development paradigm that uses and combines Math- Works and UML 2.0 models and the associated code generation tools. This paradigm poses novel challenges to analysis and test case generation that, to the best of our knowledge, have not been addressed before. The framework is based on a common intermediate representation for different modeling formalisms and leverages and extends model checking and symbolic execution tools for model analysis and test case generation, respectively. We discuss the application of our framework to software models for a NASA flight mission.

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2010-11-18

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