Universalities of thermodynamic signatures in topological phases

PubMed Central

Kempkes, S. N.; Quelle, A.; Smith, C. Morais

2016-01-01

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter. PMID:27929041

Universalities of thermodynamic signatures in topological phases.

PubMed

Kempkes, S N; Quelle, A; Smith, C Morais

2016-12-08

Topological insulators (superconductors) are materials that host symmetry-protected metallic edge states in an insulating (superconducting) bulk. Although they are well understood, a thermodynamic description of these materials remained elusive, firstly because the edges yield a non-extensive contribution to the thermodynamic potential, and secondly because topological field theories involve non-local order parameters, and cannot be captured by the Ginzburg-Landau formalism. Recently, this challenge has been overcome: by using Hill thermodynamics to describe the Bernevig-Hughes-Zhang model in two dimensions, it was shown that at the topological phase transition the thermodynamic potential does not scale extensively due to boundary effects. Here, we extend this approach to different topological models in various dimensions (the Kitaev chain and Su-Schrieffer-Heeger model in one dimension, the Kane-Mele model in two dimensions and the Bernevig-Hughes-Zhang model in three dimensions) at zero temperature. Surprisingly, all models exhibit the same universal behavior in the order of the topological-phase transition, depending on the dimension. Moreover, we derive the topological phase diagram at finite temperature using this thermodynamic description, and show that it displays a good agreement with the one calculated from the Uhlmann phase. Our work reveals unexpected universalities and opens the path to a thermodynamic description of systems with a non-local order parameter.

A new model for gravitational potential perturbations in disks of spiral galaxies. An application to our Galaxy

NASA Astrophysics Data System (ADS)

Junqueira, T. C.; Lépine, J. R. D.; Braga, C. A. S.; Barros, D. A.

2013-02-01

Aims: We propose a new, more realistic description of the perturbed gravitational potential of spiral galaxies, with spiral arms having Gaussian-shaped groove profiles. The aim is to reach a self-consistent description of the spiral structure, that is, one in which an initial potential perturbation generates, by means of the stellar orbits, spiral arms with a profile similar to that of the imposed perturbation. Self-consistency is a condition for having long-lived structures. Methods: Using the new perturbed potential, we investigate the stable stellar orbits in galactic disks for galaxies with no bar or with only a weak bar. The model is applied to our Galaxy by making use of the axisymmetric component of the potential computed from the Galactic rotation curve, in addition to other input parameters similar to those of our Galaxy. The influence of the bulge mass on the stellar orbits in the inner regions of a disk is also investigated. Results: The new description offers the advantage of easy control of the parameters of the Gaussian profile of its potential. We compute the density contrast between arm and inter-arm regions. We find a range of values for the perturbation amplitude from 400 to 800 km2 s-2 kpc-1, which implies an approximate maximum ratio of the tangential force to the axisymmetric force between 3% and 6%. Good self-consistency of arm shapes is obtained between the Inner Lindblad resonance (ILR) and the 4:1 resonance. Near the 4:1 resonance the response density starts to deviate from the imposed logarithmic spiral form. This creates bifurcations that appear as short arms. Therefore the deviation from a perfect logarithmic spiral in galaxies can be understood as a natural effect of the 4:1 resonance. Beyond the 4:1 resonance we find closed orbits that have similarities with the arms observed in our Galaxy. In regions near the center, elongated stellar orbits appear naturally, in the presence of a massive bulge, without imposing any bar-shaped potential, but only extending the spiral perturbation a little inward of the ILR. This suggests that a bar is formed with a half-size ~3 kpc by a mechanism similar to that of the spiral arms. Conclusions: The potential energy perturbation that we adopted represents an important step in the direction of self-consistency, compared to previous sine function descriptions of the potential. In addition, our model produces a realistic description of the spiral structure, which is able to explain several details that were not yet understood.

Numerical simulation of life cycles of advection warm fog

NASA Technical Reports Server (NTRS)

Hung, R. J.; Vaughan, O. H.

1977-01-01

The formation, development and dissipation of advection warm fog is investigated. The equations employed in the model include the equation of continuity, momentum and energy for the descriptions of density, wind component and potential temperature, respectively, together with two diffusion equations for the modification of water-vapor mixing ratio and liquid-water mixing ratios. A description of the vertical turbulent transfer of heat, moisture and momentum has been taken into consideration. The turbulent exchange coefficients adopted in the model are based on empirical flux-gradient relations.

An amodal shared resource model of language-mediated visual attention

PubMed Central

Smith, Alastair C.; Monaghan, Padraic; Huettig, Falk

2013-01-01

Language-mediated visual attention describes the interaction of two fundamental components of the human cognitive system, language and vision. Within this paper we present an amodal shared resource model of language-mediated visual attention that offers a description of the information and processes involved in this complex multimodal behavior and a potential explanation for how this ability is acquired. We demonstrate that the model is not only sufficient to account for the experimental effects of Visual World Paradigm studies but also that these effects are emergent properties of the architecture of the model itself, rather than requiring separate information processing channels or modular processing systems. The model provides an explicit description of the connection between the modality-specific input from language and vision and the distribution of eye gaze in language-mediated visual attention. The paper concludes by discussing future applications for the model, specifically its potential for investigating the factors driving observed individual differences in language-mediated eye gaze. PMID:23966967

Objectively Determining the Educational Potential of Computer and Video-Based Courseware; or, Producing Reliable Evaluations Despite the Dog and Pony Show.

ERIC Educational Resources Information Center

Barrett, Andrew J.; And Others

The Center for Interactive Technology, Applications, and Research at the College of Engineering of the University of South Florida (Tampa) has developed objective and descriptive evaluation models to assist in determining the educational potential of computer and video courseware. The computer-based courseware evaluation model and the video-based…

Common Data Model for Neuroscience Data and Data Model Exchange

PubMed Central

Gardner, Daniel; Knuth, Kevin H.; Abato, Michael; Erde, Steven M.; White, Thomas; DeBellis, Robert; Gardner, Esther P.

2001-01-01

Objective: Generalizing the data models underlying two prototype neurophysiology databases, the authors describe and propose the Common Data Model (CDM) as a framework for federating a broad spectrum of disparate neuroscience information resources. Design: Each component of the CDM derives from one of five superclasses—data, site, method, model, and reference—or from relations defined between them. A hierarchic attribute-value scheme for metadata enables interoperability with variable tree depth to serve specific intra- or broad inter-domain queries. To mediate data exchange between disparate systems, the authors propose a set of XML-derived schema for describing not only data sets but data models. These include biophysical description markup language (BDML), which mediates interoperability between data resources by providing a meta-description for the CDM. Results: The set of superclasses potentially spans data needs of contemporary neuroscience. Data elements abstracted from neurophysiology time series and histogram data represent data sets that differ in dimension and concordance. Site elements transcend neurons to describe subcellular compartments, circuits, regions, or slices; non-neuroanatomic sites include sequences to patients. Methods and models are highly domain-dependent. Conclusions: True federation of data resources requires explicit public description, in a metalanguage, of the contents, query methods, data formats, and data models of each data resource. Any data model that can be derived from the defined superclasses is potentially conformant and interoperability can be enabled by recognition of BDML-described compatibilities. Such metadescriptions can buffer technologic changes. PMID:11141510

Modeling the action-potential-sensitive nonlinear-optical response of myelinated nerve fibers and short-term memory

NASA Astrophysics Data System (ADS)

Shneider, M. N.; Voronin, A. A.; Zheltikov, A. M.

2011-11-01

The Goldman-Albus treatment of the action-potential dynamics is combined with a phenomenological description of molecular hyperpolarizabilities into a closed-form model of the action-potential-sensitive second-harmonic response of myelinated nerve fibers with nodes of Ranvier. This response is shown to be sensitive to nerve demyelination, thus enabling an optical diagnosis of various demyelinating diseases, including multiple sclerosis. The model is applied to examine the nonlinear-optical response of a three-neuron reverberating circuit—the basic element of short-term memory.

The Potential of Growth Mixture Modelling

ERIC Educational Resources Information Center

Muthen, Bengt

2006-01-01

The authors of the paper on growth mixture modelling (GMM) give a description of GMM and related techniques as applied to antisocial behaviour. They bring up the important issue of choice of model within the general framework of mixture modelling, especially the choice between latent class growth analysis (LCGA) techniques developed by Nagin and…

Serious Games for Health: The Potential of Metadata.

PubMed

Göbel, Stefan; Maddison, Ralph

2017-02-01

Numerous serious games and health games exist, either as commercial products (typically with a focus on entertaining a broad user group) or smaller games and game prototypes, often resulting from research projects (typically tailored to a smaller user group with a specific health characteristic). A major drawback of existing health games is that they are not very well described and attributed with (machine-readable, quantitative, and qualitative) metadata such as the characterizing goal of the game, the target user group, or expected health effects well proven in scientific studies. This makes it difficult or even impossible for end users to find and select the most appropriate game for a specific situation (e.g., health needs). Therefore, the aim of this article was to motivate the need and potential/benefit of metadata for the description and retrieval of health games and to describe a descriptive model for the qualitative description of games for health. It was not the aim of the article to describe a stable, running system (portal) for health games. This will be addressed in future work. Building on previous work toward a metadata format for serious games, a descriptive model for the formal description of games for health is introduced. For the conceptualization of this model, classification schemata of different existing health game repositories are considered. The classification schema consists of three levels: a core set of mandatory descriptive fields relevant for all games for health application areas, a detailed level with more comprehensive, optional information about the games, and so-called extension as level three with specific descriptive elements relevant for dedicated health games application areas, for example, cardio training. A metadata format provides a technical framework to describe, find, and select appropriate health games matching the needs of the end user. Future steps to improve, apply, and promote the metadata format in the health games market are discussed.

Differential Geometry Based Multiscale Models

PubMed Central

Wei, Guo-Wei

2010-01-01

Large chemical and biological systems such as fuel cells, ion channels, molecular motors, and viruses are of great importance to the scientific community and public health. Typically, these complex systems in conjunction with their aquatic environment pose a fabulous challenge to theoretical description, simulation, and prediction. In this work, we propose a differential geometry based multiscale paradigm to model complex macromolecular systems, and to put macroscopic and microscopic descriptions on an equal footing. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum mechanical description of the aquatic environment with the microscopic discrete atom-istic description of the macromolecule. Multiscale free energy functionals, or multiscale action functionals are constructed as a unified framework to derive the governing equations for the dynamics of different scales and different descriptions. Two types of aqueous macromolecular complexes, ones that are near equilibrium and others that are far from equilibrium, are considered in our formulations. We show that generalized Navier–Stokes equations for the fluid dynamics, generalized Poisson equations or generalized Poisson–Boltzmann equations for electrostatic interactions, and Newton's equation for the molecular dynamics can be derived by the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. Comparison is given to classical descriptions of the fluid and electrostatic interactions without geometric flow based micro-macro interfaces. The detailed balance of forces is emphasized in the present work. We further extend the proposed multiscale paradigm to micro-macro analysis of electrohydrodynamics, electrophoresis, fuel cells, and ion channels. We derive generalized Poisson–Nernst–Planck equations that are coupled to generalized Navier–Stokes equations for fluid dynamics, Newton's equation for molecular dynamics, and potential and surface driving geometric flows for the micro-macro interface. For excessively large aqueous macromolecular complexes in chemistry and biology, we further develop differential geometry based multiscale fluid-electro-elastic models to replace the expensive molecular dynamics description with an alternative elasticity formulation. PMID:20169418

Resolving the biophysics of axon transmembrane polarization in a single closed-form description

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

Melendy, Robert F., E-mail: rfmelendy@liberty.edu

2015-12-28

When a depolarizing event occurs across a cell membrane there is a remarkable change in its electrical properties. A complete depolarization event produces a considerably rapid increase in voltage that propagates longitudinally along the axon and is accompanied by changes in axial conductance. A dynamically changing magnetic field is associated with the passage of the action potential down the axon. Over 75 years of research has gone into the quantification of this phenomenon. To date, no unified model exist that resolves transmembrane polarization in a closed-form description. Here, a simple but formative description of propagated signaling phenomena in the membranemore » of an axon is presented in closed-form. The focus is on using both biophysics and mathematical methods for elucidating the fundamental mechanisms governing transmembrane polarization. The results presented demonstrate how to resolve electromagnetic and thermodynamic factors that govern transmembrane potential. Computational results are supported by well-established quantitative descriptions of propagated signaling phenomena in the membrane of an axon. The findings demonstrate how intracellular conductance, the thermodynamics of magnetization, and current modulation function together in generating an action potential in a unified closed-form description. The work presented in this paper provides compelling evidence that three basic factors contribute to the propagated signaling in the membrane of an axon. It is anticipated this work will compel those in biophysics, physical biology, and in the computational neurosciences to probe deeper into the classical and quantum features of membrane magnetization and signaling. It is hoped that subsequent investigations of this sort will be advanced by the computational features of this model without having to resort to numerical methods of analysis.« less

Validation of a multi-phase plant-wide model for the description of the aeration process in a WWTP.

PubMed

Lizarralde, I; Fernández-Arévalo, T; Beltrán, S; Ayesa, E; Grau, P

2018-02-01

This paper introduces a new mathematical model built under the PC-PWM methodology to describe the aeration process in a full-scale WWTP. This methodology enables a systematic and rigorous incorporation of chemical and physico-chemical transformations into biochemical process models, particularly for the description of liquid-gas transfer to describe the aeration process. The mathematical model constructed is able to reproduce biological COD and nitrogen removal, liquid-gas transfer and chemical reactions. The capability of the model to describe the liquid-gas mass transfer has been tested by comparing simulated and experimental results in a full-scale WWTP. Finally, an exploration by simulation has been undertaken to show the potential of the mathematical model. Copyright © 2017 Elsevier Ltd. All rights reserved.

A subsequent closed-form description of propagated signaling phenomena in the membrane of an axon

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

Melendy, Robert F., E-mail: rfmelendy@liberty.edu

2016-05-15

I recently introduced a closed-form description of propagated signaling phenomena in the membrane of an axon [R.F. Melendy, Journal of Applied Physics 118, 244701 (2015)]. Those results demonstrate how intracellular conductance, the thermodynamics of magnetization, and current modulation, function together in generating an action potential in a unified, closed-form description. At present, I report on a subsequent closed-form model that unifies intracellular conductance and the thermodynamics of magnetization, with the membrane electric field, E{sub m}. It’s anticipated this work will compel researchers in biophysics, physical biology, and the computational neurosciences, to probe deeper into the classical and quantum features ofmore » membrane magnetization and signaling, informed by the computational features of this subsequent model.« less

Describing contrast across scales

NASA Astrophysics Data System (ADS)

Syed, Sohaib Ali; Iqbal, Muhammad Zafar; Riaz, Muhammad Mohsin

2017-06-01

Due to its sensitive nature against illumination and noise distributions, contrast is not widely used for image description. On the contrary, the human perception of contrast along different spatial frequency bandwidths provides a powerful discriminator function that can be modeled in a robust manner against local illumination. Based upon this observation, a dense local contrast descriptor is proposed and its potential in different applications of computer vision is discussed. Extensive experiments reveal that this simple yet effective description performs well in comparison with state of the art image descriptors. We also show the importance of this description in multiresolution pansharpening framework.

Simulating Soil Organic Matter with CQESTR (v.2.0): Model Description and Validation against Long-term Experiments across North America

USDA-ARS?s Scientific Manuscript database

Soil carbon (C) models are important tools for examining complex interactions between climate, crop and soil management practices, and to evaluate the long-term effects of management practices on C-storage potential in soils. CQESTR is a process-based carbon balance model that relates crop residue a...

Chapter 2: Fire and Fuels Extension: Model description

Treesearch

Sarah J. Beukema; Elizabeth D. Reinhardt; Julee A. Greenough; Donald C. E. Robinson; Werner A. Kurz

2003-01-01

The Fire and Fuels Extension to the Forest Vegetation Simulator is a model that simulates fuel dynamics and potential fire behavior over time, in the context of stand development and management. Existing models are used to represent forest stand development (the Forest Vegetation Simulator, Wykoff and others 1982), fire behavior (Rothermel 1972, Van Wagner 1977, and...

Digital Avionics Information System (DAIS): Life Cycle Cost Impact Modeling System Reliability, Maintainability, and Cost Model (RMCM)--Description. Users Guide. Final Report.

ERIC Educational Resources Information Center

Goclowski, John C.; And Others

The Reliability, Maintainability, and Cost Model (RMCM) described in this report is an interactive mathematical model with a built-in sensitivity analysis capability. It is a major component of the Life Cycle Cost Impact Model (LCCIM), which was developed as part of the DAIS advanced development program to be used to assess the potential impacts…

Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Devynck, Fabien; Iannuzzi, Marcella; Krack, Matthias

2012-05-01

The oxygen and uranium Frenkel pair (FP) recombination mechanisms are studied in UO2 using an empirical interatomic potential accounting for the polarizability of the ions, namely a dynamical core-shell model. The results are compared to a more conventional rigid-ion model. Both model types have been implemented into the cp2k program package and thoroughly validated. The overall picture indicates that the FP recombination mechanism is a complex process involving several phenomena. The FP recombination can happen instantaneously when the distance between the interstitial and the vacancy is small or can be thermally activated at larger separation distances. However, other criteria can prevail over the interstitial-vacancy distance. The surrounding environment of the FP defect, the mechanical stiffness of the matrix, and the orientation of the migration path are shown to be major factors acting on the FP lifetime. The core-shell and rigid-ion models provide a similar qualitative description of the FP recombination mechanism. However, the FP stabilities determined by both models significantly differ in the lower temperature range considered. Indeed, the recombination time of the oxygen and uranium FPs can be up to an order of magnitude lower in the core-shell model at T=600 K and T=1800 K, respectively. These differences highlight the importance of the explicit description of polarizability on some crucial properties such as the resistance to amorphization. This refined description of the interatomic interactions would certainly affect the description of the recrystallization process following a displacement cascade. In turn, the self-healing phase would be better accounted for in the core-shell model and the misestimate inherent to the lack of polarizability in the rigid-ion model corrected.

Flattening the inflaton potential beyond minimal gravity

NASA Astrophysics Data System (ADS)

Lee, Hyun Min

2018-01-01

We review the status of the Starobinsky-like models for inflation beyond minimal gravity and discuss the unitarity problem due to the presence of a large non-minimal gravity coupling. We show that the induced gravity models allow for a self-consistent description of inflation and discuss the implications of the inflaton couplings to the Higgs field in the Standard Model.

Dynamic effects of root system architecture improve root water uptake in 1-D process-based soil-root hydrodynamics

NASA Astrophysics Data System (ADS)

Bouda, Martin; Saiers, James E.

2017-12-01

Root system architecture (RSA) can significantly affect plant access to water, total transpiration, as well as its partitioning by soil depth, with implications for surface heat, water, and carbon budgets. Despite recent advances in land surface model (LSM) descriptions of plant hydraulics, descriptions of RSA have not been included because of their three-dimensional complexity, which makes them generally too computationally costly. Here we demonstrate a new, process-based 1D layered model that captures the dynamic shifts in water potential gradients of 3D RSA under different soil moisture conditions: the RSA stencil. Using root systems calibrated to the rooting profiles of four plant functional types (PFT) of the Community Land Model, we show that the RSA stencil predicts plant water potentials within 2% to the outputs of a full 3D model, under the same assumptions on soil moisture heterogeneity, despite its trivial computational cost, resulting in improved predictions of water uptake and soil moisture compared to a model without RSA in a transient simulation. Our results suggest that LSM predictions of soil moisture dynamics and dependent variables can be improved by the implementation of this model, calibrated for individual PFTs using field observations.

A Whole School Approach: Collaborative Development of School Health Policies, Processes, and Practices

ERIC Educational Resources Information Center

Hunt, Pete; Barrios, Lisa; Telljohann, Susan K.; Mazyck, Donna

2015-01-01

Background: The Whole School, Whole Community, Whole Child (WSCC) model shows the interrelationship between health and learning and the potential for improving educational outcomes by improving health outcomes. However, current descriptions do not explain how to implement the model. Methods: The existing literature, including scientific articles,…

Disentangling the f(R)-duality

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

Broy, Benedict J.; Pedro, Francisco G.; Westphal, Alexander

2015-03-16

Motivated by UV realisations of Starobinsky-like inflation models, we study generic exponential plateau-like potentials to understand whether an exact f(R)-formulation may still be obtained when the asymptotic shift-symmetry of the potential is broken for larger field values. Potentials which break the shift symmetry with rising exponentials at large field values only allow for corresponding f(R)-descriptions with a leading order term R{sup n} with 1

Disentangling the f(R)-duality

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

Broy, Benedict J.; Westphal, Alexander; Pedro, Francisco G., E-mail: benedict.broy@desy.de, E-mail: francisco.pedro@desy.de, E-mail: alexander.westphal@desy.de

2015-03-01

Motivated by UV realisations of Starobinsky-like inflation models, we study generic exponential plateau-like potentials to understand whether an exact f(R)-formulation may still be obtained when the asymptotic shift-symmetry of the potential is broken for larger field values. Potentials which break the shift symmetry with rising exponentials at large field values only allow for corresponding f(R)-descriptions with a leading order term R{sup n} with 1

Stochastic simulation tools and continuum models for describing two-dimensional collective cell spreading with universal growth functions

NASA Astrophysics Data System (ADS)

Jin, Wang; Penington, Catherine J.; McCue, Scott W.; Simpson, Matthew J.

2016-10-01

Two-dimensional collective cell migration assays are used to study cancer and tissue repair. These assays involve combined cell migration and cell proliferation processes, both of which are modulated by cell-to-cell crowding. Previous discrete models of collective cell migration assays involve a nearest-neighbour proliferation mechanism where crowding effects are incorporated by aborting potential proliferation events if the randomly chosen target site is occupied. There are two limitations of this traditional approach: (i) it seems unreasonable to abort a potential proliferation event based on the occupancy of a single, randomly chosen target site; and, (ii) the continuum limit description of this mechanism leads to the standard logistic growth function, but some experimental evidence suggests that cells do not always proliferate logistically. Motivated by these observations, we introduce a generalised proliferation mechanism which allows non-nearest neighbour proliferation events to take place over a template of r≥slant 1 concentric rings of lattice sites. Further, the decision to abort potential proliferation events is made using a crowding function, f(C), which accounts for the density of agents within a group of sites rather than dealing with the occupancy of a single randomly chosen site. Analysing the continuum limit description of the stochastic model shows that the standard logistic source term, λ C(1-C), where λ is the proliferation rate, is generalised to a universal growth function, λ C f(C). Comparing the solution of the continuum description with averaged simulation data indicates that the continuum model performs well for many choices of f(C) and r. For nonlinear f(C), the quality of the continuum-discrete match increases with r.

Stochastic simulation tools and continuum models for describing two-dimensional collective cell spreading with universal growth functions.

PubMed

Jin, Wang; Penington, Catherine J; McCue, Scott W; Simpson, Matthew J

2016-10-07

Two-dimensional collective cell migration assays are used to study cancer and tissue repair. These assays involve combined cell migration and cell proliferation processes, both of which are modulated by cell-to-cell crowding. Previous discrete models of collective cell migration assays involve a nearest-neighbour proliferation mechanism where crowding effects are incorporated by aborting potential proliferation events if the randomly chosen target site is occupied. There are two limitations of this traditional approach: (i) it seems unreasonable to abort a potential proliferation event based on the occupancy of a single, randomly chosen target site; and, (ii) the continuum limit description of this mechanism leads to the standard logistic growth function, but some experimental evidence suggests that cells do not always proliferate logistically. Motivated by these observations, we introduce a generalised proliferation mechanism which allows non-nearest neighbour proliferation events to take place over a template of [Formula: see text] concentric rings of lattice sites. Further, the decision to abort potential proliferation events is made using a crowding function, f(C), which accounts for the density of agents within a group of sites rather than dealing with the occupancy of a single randomly chosen site. Analysing the continuum limit description of the stochastic model shows that the standard logistic source term, [Formula: see text], where λ is the proliferation rate, is generalised to a universal growth function, [Formula: see text]. Comparing the solution of the continuum description with averaged simulation data indicates that the continuum model performs well for many choices of f(C) and r. For nonlinear f(C), the quality of the continuum-discrete match increases with r.

The Role of Aspiration Level in Risky Choice: A Comparison of Cumulative Prospect Theory and SP/A Theory.

PubMed

Lopes; Oden

1999-06-01

In recent years, descriptive models of risky choice have incorporated features that reflect the importance of particular outcome values in choice. Cumulative prospect theory (CPT) does this by inserting a reference point in the utility function. SP/A (security-potential/aspiration) theory uses aspiration level as a second criterion in the choice process. Experiment 1 compares the ability of the CPT and SP/A models to account for the same within-subjects data set and finds in favor of SP/A. Experiment 2 replicates the main finding of Experiment 1 in a between-subjects design. The final discussion brackets the SP/A result by showing the impact on fit of both decreasing and increasing the number of free parameters. We also suggest how the SP/A approach might be useful in modeling investment decision making in a descriptively more valid way and conclude with comments on the relation between descriptive and normative theories of risky choice. Copyright 1999 Academic Press.

London equation for monodromy inflation

NASA Astrophysics Data System (ADS)

Kaloper, Nemanja; Lawrence, Albion

2017-03-01

We focus on the massive gauge theory formulation of axion monodromy inflation. We argue that a gauge symmetry hidden in these models is the key mechanism protecting inflation from dangerous field theory and quantum gravity corrections. The effective theory of large-field inflation is dual to a massive U (1 ) 4-form gauge theory, which is similar to a massive gauge theory description of superconductivity. The gauge theory explicitly realizes the old Julia-Toulouse proposal for a low-energy description of a gauge theory in a defect condensate. While we work mostly with the example of quadratic axion potential induced by flux monodromy, we discuss how other types of potentials can arise from the inclusion of gauge-invariant corrections to the theory.

Realising the Potential of Serenity in Emerging AmI Ecosystems:Implications and Challenges

NASA Astrophysics Data System (ADS)

Armenteros, Álvaro; García, Laura; Muñoz, Antonio; Maña, Antonio

In this chapter we describe the potential of SERENITY in Ambient Intelligence (AmI) Ecosystems. As a proof of concept, we describe the implementation of a prototype based on the application of the SERENITY model (including processes, artefacts and tools) to an industrial AmI scenario. A complete description of this prototype, along with all Security and Dependability (S&D) artefacts used is provided in this chapter. Besides, the chapter also provides a complete description of one of the S&D Patterns used in the prototype, in order both, to give a global view of SERENITY and to provide useful details about the realization of this scenario.

On the topology of the inflaton field in minimal supergravity models

NASA Astrophysics Data System (ADS)

Ferrara, Sergio; Fré, Pietro; Sorin, Alexander S.

2014-04-01

We consider global issues in minimal supergravity models where a single field inflaton potential emerges. In a particular case we reproduce the Starobinsky model and its description dual to a certain formulation of R + R 2 supergravity. For definiteness we confine our analysis to spaces at constant curvature, either vanishing or negative. Five distinct models arise, two flat models with respectively a quadratic and a quartic potential and three based on the space where its distinct isometries, elliptic, hyperbolic and parabolic are gauged. Fayet-Iliopoulos terms are introduced in a geometric way and they turn out to be a crucial ingredient in order to describe the de Sitter inflationary phase of the Starobinsky model.

A semi-analytical bearing model considering outer race flexibility for model based bearing load monitoring

NASA Astrophysics Data System (ADS)

Kerst, Stijn; Shyrokau, Barys; Holweg, Edward

2018-05-01

This paper proposes a novel semi-analytical bearing model addressing flexibility of the bearing outer race structure. It furthermore presents the application of this model in a bearing load condition monitoring approach. The bearing model is developed as current computational low cost bearing models fail to provide an accurate description of the more and more common flexible size and weight optimized bearing designs due to their assumptions of rigidity. In the proposed bearing model raceway flexibility is described by the use of static deformation shapes. The excitation of the deformation shapes is calculated based on the modelled rolling element loads and a Fourier series based compliance approximation. The resulting model is computational low cost and provides an accurate description of the rolling element loads for flexible outer raceway structures. The latter is validated by a simulation-based comparison study with a well-established bearing simulation software tool. An experimental study finally shows the potential of the proposed model in a bearing load monitoring approach.

Coarse Grained Model for Exploring Voltage Dependent Ion Channels

PubMed Central

Dryga, Anatoly; Chakrabarty, Suman; Vicatos, Spyridon; Warshel, Arieh

2011-01-01

The relationship between the membrane voltage and the gating of voltage activated ion channels and other systems have been a problem of great current interest. Unfortunately, reliable molecular simulations of external voltage effects present a major challenge, since meaningful converging microscopic simulations are not yet available and macroscopic treatments involve major uncertainties in terms of the dielectric used and other key features. This work extends our coarse grained (CG) model to simulations of membrane/protein systems under external potential. Special attention has been devoted to a consistent modeling of the effect of external potential due to the electrodes, emphasizing semimacroscopic description of the electrolytes in the solution regions between the membranes and the electrodes, as well as the coupling between the combined potential from the electrodes and electrolytes, and the protein ionization states. We also provide a clear connection to microscopic treatment of the electrolytes and thus can explore possible conceptual problems that are hard to resolve by other current approaches. For example, we obtain a clear description of the charge distribution in the entire electrolyte system, including near the electrodes in membrane/electrodes systems (where continuum models do not seem to provide the relevant results). Furthermore, the present treatment provides an insight on the distribution of the electrolyte charges before and after equilibration across the membrane, and thus on the nature of the gating charge. The different aspects of the model have been carefully validated by considering problems ranging for the simple Debye-Huckel, Gouy-Chapman models to the evaluation of the electrolyte distribution between two electrodes, as well as the effect of extending the simulation system by periodic replicas. Overall the clear connection to microscopic descriptions combined with the power of the CG modeling seems to offer a powerful tool for exploring the balance between the protein conformational energy and the interaction with the external potential in voltage activated channels. With this in mind we present a preliminary study of the gating charge in the voltage activated Kv1.2 channel, using the actual change in the electrolyte charge distribution rather than the conventional macroscopic estimate. We also discuss other special features of the model, which include the ability to capture the effect of changes in the protonation states of the protein residues during the open to close voltage induced transition. PMID:21843502

Animal Metacognition: A Tale of Two Comparative Psychologies

PubMed Central

Smith, J. David; Couchman, Justin J.; Beran, Michael J.

2014-01-01

A growing literature considers whether animals have capacities that are akin to human metacognition (i. e., humans’ capacity to monitor their states of uncertainty and knowing). Comparative psychologists have approached this question by testing a dolphin, pigeons, rats, monkeys and apes using perception, memory and food-concealment paradigms. As part of this consideration, some associative modelers have attempted to describe animals’ “metacognitive” performances in low-level, associative terms—an important goal if achievable. The authors summarize the empirical and theoretical situation regarding these associative descriptions. The associative descriptions in the animal-metacognition literature fail to encompass important phenomena. The sharp focus on abstract, mathematical associative models creates serious interpretative problems. The authors compare these failed associative descriptions to an alternative theoretical approach within contemporary comparative psychology. The alternative approach has the potential to strengthen comparative psychology as an empirical science and integrate it more fully within the mainstream of experimental psychology and cognitive science. PMID:23957740

Continuous modeling of a grain boundary in MgO and its disclination induced grain-boundary migration mechanism

NASA Astrophysics Data System (ADS)

Cordier, P.; Sun, X.; Taupin, V.; Fressengeas, C.

2016-12-01

Grain boundaries (GBs) are thin material layers where the lattice rotates from one orientation to the next one within a few nanometers. Because they treat these layers as infinitely thin interfaces, large-scale polycrystalline representations fail to describe their structure. Conversely, atomistic representations provide a detailed description of the GBs, but their character remains discrete and not prone to coarse-graining procedures. Continuum descriptions based on kinematic and crystal defect fields defined at interatomic scale are appealing because they can provide smooth and thorough descriptions of GBs, recovering in some sense the atomistic description and potentially serving as a basis for coarse-grained polycrystalline representations. In this work, a crossover between atomistic description and continuous representation of a MgO tilt boundary in polycrystals is set-up to model the periodic arrays of structural units by using dislocation and disclination dipole arrays along GBs. The strain, rotation, curvature, disclination and dislocation density fields are determined in the boundary area by using the discrete atomic positions generated by molecular dynamics simulations. Then, this continuous disclination/dislocation model is used as part of the initial conditions in elasto-plastic continuum mechanics simulations to investigate the shear-coupled boundary migration of tilt boundaries. The present study leads to better understanding of the structure and mechanical architecture of grain boundaries.

Fundamental Neutron Physics: Theory and Analysis

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

Gudkov, Vladimir

The goal of the proposal was to study the possibility of searching for manifestations of new physics beyond the Standard model in fundamental neutron physics experiments. This involves detailed theoretical analyses of parity- and time reversal invariance-violating processes in neutron-induced reactions, properties of neutron β-decay, and the precise description of properties of neutron interactions with nuclei. To describe neutron-nuclear interactions, we use both the effective field theory approach and the theory of nuclear reaction with phenomenological nucleon potentials for the systematic description of parity- and time reversal-violating effects in the consistent way. A major emphasis of our research during themore » funding period has been the study of parity violation (PV) and time reversal invariance violation (TRIV) in few-body systems. We studied PV effects in non-elastic processes in three-nucleon system using both ”DDH-like” and effective field theory (EFT) approaches. The wave functions were obtained by solving three-body Faddeev equations in configuration space for a number of realistic strong potentials. The observed model dependence for the DDH approach indicates intrinsic difficulty in the description of nuclear PV effects, and it could be the reason for the observed discrepancies in the nuclear PV data analysis. It shows that the DDH approach could be a reasonable approach for analysis of PV effects only if exactly the same strong and weak potentials are used in calculating all PV observables in all nuclei. However, the existing calculations of nuclear PV effects were performed using different potentials; therefore, strictly speaking, one cannot compare the existing results of these calculations among themselves.« less

Anatomical and spiral wave reentry in a simplified model for atrial electrophysiology.

PubMed

Richter, Yvonne; Lind, Pedro G; Seemann, Gunnar; Maass, Philipp

2017-04-21

For modeling the propagation of action potentials in the human atria, various models have been developed in the past, which take into account in detail the influence of the numerous ionic currents flowing through the cell membrane. Aiming at a simplified description, the Bueno-Orovio-Cherry-Fenton (BOCF) model for electric wave propagation in the ventricle has been adapted recently to atrial physiology. Here, we study this adapted BOCF (aBOCF) model with respect to its capability to accurately generate spatio-temporal excitation patterns found in anatomical and spiral wave reentry. To this end, we compare results of the aBOCF model with the more detailed one proposed by Courtemanche, Ramirez and Nattel (CRN model). We find that characteristic features of the reentrant excitation patterns seen in the CRN model are well captured by the aBOCF model. This opens the possibility to study origins of atrial fibrillation based on a simplified but still reliable description. Copyright © 2017 Elsevier Ltd. All rights reserved.

One-electron pseudo-potential investigation of NO(X2Π)-Arn clusters (n = 1,2,3,4)

NASA Astrophysics Data System (ADS)

Hammami, H.; Ben Mohamed, F. E.; Mohamed, D.; Ben El Hadj Rhouma, M.; Al Mogren, M. M.; Hochlaf, M.

2017-10-01

In this work, we investigate the minimal energy and low-lying isomers of the ground state of NOArn clusters using a hybrid pseudo-potential model, where a single electron quantum description is combined with the classical argon-argon pair potential and an expansion in terms of the Legendre polynomials. In such model, we use two centres of polarisation for NO+, where we considered for each nuclear configuration an analytic dipole polarisation for N+ and O+. The reliability of our model is checked by comparison of the NO(X2Π)-Ar potential energy surface with that deduced using the multireference configuration interaction (MRCI+Q) approach. The results of this formalism agree quite well with the MRCI ones over a wide range of nuclear arrangements.

Boundary asymptotics for a non-neutral electrochemistry model with small Debye length

NASA Astrophysics Data System (ADS)

Lee, Chiun-Chang; Ryham, Rolf J.

2018-04-01

This article addresses the boundary asymptotics of the electrostatic potential in non-neutral electrochemistry models with small Debye length in bounded domains. Under standard physical assumptions motivated by non-electroneutral phenomena in oxidation-reduction reactions, we show that the electrostatic potential asymptotically blows up at boundary points with respect to the bulk reference potential as the scaled Debye length tends to zero. The analysis gives a lower bound for the blow-up rate with respect to the model parameters. Moreover, the maximum potential difference over any compact subset of the physical domain vanishes exponentially in the zero-Debye-length limit. The results mathematically confirm the physical description that electrolyte solutions are electrically neutral in the bulk and are strongly electrically non-neutral near charged surfaces.

Electronic structure of alloys

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

Ehrenreich, H.; Schwartz, L.M.

1976-01-01

The description of electronic properties of binary substitutional alloys within the single particle approximation is reviewed. Emphasis is placed on a didactic exposition of the equilibrium properties of the transport and magnetic properties of such alloys. Topics covered include: multiple scattering theory; the single band alloy; formal extensions of the theory; the alloy potential; realistic model state densities; the s-d model; and the muffin tin model. 43 figures, 3 tables, 151 references. (GHT)

Predicting electromyographic signals under realistic conditions using a multiscale chemo-electro-mechanical finite element model.

PubMed

Mordhorst, Mylena; Heidlauf, Thomas; Röhrle, Oliver

2015-04-06

This paper presents a novel multiscale finite element-based framework for modelling electromyographic (EMG) signals. The framework combines (i) a biophysical description of the excitation-contraction coupling at the half-sarcomere level, (ii) a model of the action potential (AP) propagation along muscle fibres, (iii) a continuum-mechanical formulation of force generation and deformation of the muscle, and (iv) a model for predicting the intramuscular and surface EMG. Owing to the biophysical description of the half-sarcomere, the model inherently accounts for physiological properties of skeletal muscle. To demonstrate this, the influence of membrane fatigue on the EMG signal during sustained contractions is investigated. During a stimulation period of 500 ms at 100 Hz, the predicted EMG amplitude decreases by 40% and the AP propagation velocity decreases by 15%. Further, the model can take into account contraction-induced deformations of the muscle. This is demonstrated by simulating fixed-length contractions of an idealized geometry and a model of the human tibialis anterior muscle (TA). The model of the TA furthermore demonstrates that the proposed finite element model is capable of simulating realistic geometries, complex fibre architectures, and can include different types of heterogeneities. In addition, the TA model accounts for a distributed innervation zone, different fibre types and appeals to motor unit discharge times that are based on a biophysical description of the α motor neurons.

Predicting electromyographic signals under realistic conditions using a multiscale chemo–electro–mechanical finite element model

PubMed Central

Mordhorst, Mylena; Heidlauf, Thomas; Röhrle, Oliver

2015-01-01

This paper presents a novel multiscale finite element-based framework for modelling electromyographic (EMG) signals. The framework combines (i) a biophysical description of the excitation–contraction coupling at the half-sarcomere level, (ii) a model of the action potential (AP) propagation along muscle fibres, (iii) a continuum-mechanical formulation of force generation and deformation of the muscle, and (iv) a model for predicting the intramuscular and surface EMG. Owing to the biophysical description of the half-sarcomere, the model inherently accounts for physiological properties of skeletal muscle. To demonstrate this, the influence of membrane fatigue on the EMG signal during sustained contractions is investigated. During a stimulation period of 500 ms at 100 Hz, the predicted EMG amplitude decreases by 40% and the AP propagation velocity decreases by 15%. Further, the model can take into account contraction-induced deformations of the muscle. This is demonstrated by simulating fixed-length contractions of an idealized geometry and a model of the human tibialis anterior muscle (TA). The model of the TA furthermore demonstrates that the proposed finite element model is capable of simulating realistic geometries, complex fibre architectures, and can include different types of heterogeneities. In addition, the TA model accounts for a distributed innervation zone, different fibre types and appeals to motor unit discharge times that are based on a biophysical description of the α motor neurons. PMID:25844148

Spinons and holons for the one-dimensional three-band Hubbard models of high-temperature superconductors.

PubMed Central

Tahir-Kheli, J; Goddard, W A

1993-01-01

The one-dimensional three-band Hubbard Hamiltonian is shown to be equivalent to an effective Hamiltonian that has independent spinon and holon quasiparticle excitations plus a weak coupling of the two. The spinon description includes both copper sites and oxygen hole sites leading to a one-dimensional antiferromagnet incommensurate with the copper lattice. The holons are spinless noninteracting fermions in a simple cosine band. Because the oxygen sites are in the Hamiltonian, the quasiparticles are much simpler than in the exact solution of the t-J model for 2t = +/- J. If a similar description is correct for two dimensions, then the holons will attract in a p-wave potential. PMID:11607436

Systematic Review of Model-Based Economic Evaluations of Treatments for Alzheimer's Disease.

PubMed

Hernandez, Luis; Ozen, Asli; DosSantos, Rodrigo; Getsios, Denis

2016-07-01

Numerous economic evaluations using decision-analytic models have assessed the cost effectiveness of treatments for Alzheimer's disease (AD) in the last two decades. It is important to understand the methods used in the existing models of AD and how they could impact results, as they could inform new model-based economic evaluations of treatments for AD. The aim of this systematic review was to provide a detailed description on the relevant aspects and components of existing decision-analytic models of AD, identifying areas for improvement and future development, and to conduct a quality assessment of the included studies. We performed a systematic and comprehensive review of cost-effectiveness studies of pharmacological treatments for AD published in the last decade (January 2005 to February 2015) that used decision-analytic models, also including studies considering patients with mild cognitive impairment (MCI). The background information of the included studies and specific information on the decision-analytic models, including their approach and components, assumptions, data sources, analyses, and results, were obtained from each study. A description of how the modeling approaches and assumptions differ across studies, identifying areas for improvement and future development, is provided. At the end, we present our own view of the potential future directions of decision-analytic models of AD and the challenges they might face. The included studies present a variety of different approaches, assumptions, and scope of decision-analytic models used in the economic evaluation of pharmacological treatments of AD. The major areas for improvement in future models of AD are to include domains of cognition, function, and behavior, rather than cognition alone; include a detailed description of how data used to model the natural course of disease progression were derived; state and justify the economic model selected and structural assumptions and limitations; provide a detailed (rather than high-level) description of the cost components included in the model; and report on the face-, internal-, and cross-validity of the model to strengthen the credibility and confidence in model results. The quality scores of most studies were rated as fair to good (average 87.5, range 69.5-100, in a scale of 0-100). Despite the advancements in decision-analytic models of AD, there remain several areas of improvement that are necessary to more appropriately and realistically capture the broad nature of AD and the potential benefits of treatments in future models of AD.

Semimicroscopic, Lane-consistent nucleon-nucleus optical model potential up to 200 MeV

NASA Astrophysics Data System (ADS)

Bauge, Eric; Delaroche, Jean-Paul; Girod, Michel

2000-10-01

Our semimicroscopic optical model potential (E. Bauge et al., Phys. Rev. C 58), 1118 (1998). is re-evaluated in order to obtain a Lane-consistent description of (p,p), (n,n) and (p,n IAS) elastic scattering and reaction observables. The re-assessed nuclear matter interaction (which includes sizable renormalizations of the isovector potentials) is folded with microscopic HFB nuclear densities, producing OMPs that are free of adjustable parameters for nuclei with A >= 40. With Lane-consistency of the interaction, and the predictive nature of our HFB calculations, this scheme can be used to calculate observables for nuclei far from the stability line with good predictivity.

Study of a tracking and data acquisition system for the 1990's. Volume 3: TDAS Communication Mission Model

NASA Technical Reports Server (NTRS)

Mccreary, T.

1983-01-01

A parametric description of the communication channels required between the user spacecraft to be supported and the user ground data systems is developed. Scenarios of mission models, which reflect a range of free flyers vs space platform usage as well as levels of NASA activity and potential support for military missions, and potential channel requirements which identify: (1) bounds on TDAS forward and return link data communication demand, and (2) the additional demand for providing navigation/tracking support are covered.

Simple model of a coherent molecular photocell

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

Ernzerhof, Matthias, E-mail: Matthias.Ernzerhof@UMontreal.ca; Bélanger, Marc-André; Mayou, Didier

2016-04-07

Electron transport in molecular electronic devices is often dominated by a coherent mechanism in which the wave function extends from the left contact over the molecule to the right contact. If the device is exposed to light, photon absorption in the molecule might occur, turning the device into a molecular photocell. The photon absorption promotes an electron to higher energy levels and thus modifies the electron transmission probability through the device. A model for such a molecular photocell is presented that minimizes the complexity of the problem while providing a non-trivial description of the device mechanism. In particular, the rolemore » of the molecule in the photocell is investigated. It is described within the Hückel method and the source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] is used to eliminate the contacts in favor of complex-valued potentials. Furthermore, the photons are explicitly incorporated into the model through a second-quantized field. This facilitates the description of the photon absorption process with a stationary state calculation, where eigenvalues and eigenvectors are determined. The model developed is applied to various generic molecular photocells.« less

Synthetic River Valleys

NASA Astrophysics Data System (ADS)

Brown, R.; Pasternack, G. B.

2011-12-01

The description of fluvial form has evolved from anecdotal descriptions to artistic renderings to 2D plots of cross section or longitudinal profiles and more recently 3D digital models. Synthetic river valleys, artificial 3D topographic models of river topography, have a plethora of potential applications in fluvial geomorphology, and the earth sciences in general, as well as in computer science and ecology. Synthetic river channels have existed implicitly since approximately the 1970s and can be simulated from a variety of approaches spanning the artistic and numerical. An objective method of synthesizing 3D stream topography based on reach scale attributes would be valuable for sizing 3D flumes in the physical and numerical realms, as initial input topography for morphodynamic models, stream restoration design, historical reconstruction, and mechanistic testing of interactions of channel geometric elements. Quite simply - simulation of synthetic channel geometry of prescribed conditions can allow systematic evaluation of the dominant relationships between river flow and geometry. A new model, the control curve method, is presented that uses hierarchically scaled parametric curves in over-lapping 2D planes to create synthetic river valleys. The approach is able to simulate 3D stream geometry from paired 2D descriptions and can allow experimental insight into form-process relationships in addition to visualizing past measurements of channel form that are limited to two dimension descriptions. Results are presented that illustrate the models ability to simulate fluvial topography representative of real world rivers as well as how channel geometric elements can be adjusted. The testing of synthetic river valleys would open up a wealth of knowledge as to why some 3D attributes of river channels are more prevalent than others as well as bridging the gap between the 2D descriptions that have dominated fluvial geomorphology the past century and modern, more complete, 3D treatments.

The development of novel simulation methodologies and intermolecular potential models for real fluids

NASA Astrophysics Data System (ADS)

Errington, Jeffrey Richard

This work focuses on the development of intermolecular potential models for real fluids. United-atom models have been developed for both non-polar and polar fluids. The models have been optimized to the vapor-liquid coexistence properties. Histogram reweighting techniques were used to calculate phase behavior. The Hamiltonian scaling grand canonical Monte Carlo method was developed to enable the determination of thermodynamic properties of several related Hamiltonians from a single simulation. With this method, the phase behavior of variations of the Buckingham exponential-6 potential was determined. Reservoir grand canonical Monte Carlo simulations were developed to simulate molecules with complex architectures and/or stiff intramolecular constraints. The scheme is based on the creation of a reservoir of ideal chains from which structures are selected for insertion during a simulation. New intermolecular potential models have been developed for water, the n-alkane homologous series, benzene, cyclohexane, carbon dioxide, ammonia and methanol. The models utilize the Buckingham exponential-6 potential to model non-polar interactions and point charges to describe polar interactions. With the exception of water, the new models reproduce experimental saturated densities, vapor pressures and critical parameters to within a few percent. In the case of water, we found a set of parameters that describes the phase behavior better than other available point charge models while giving a reasonable description of the liquid structure. The mixture behavior of water-hydrocarbon mixtures has also been examined. The Henry's law constants of methane, ethane, benzene and cyclohexane in water were determined using Widom insertion and expanded ensemble techniques. In addition the high-pressure phase behavior of water-methane and water-ethane systems was studied using the Gibbs ensemble method. The results from this study indicate that it is possible to obtain a good description of the phase behavior of pure components using united-atom models. The mixture behavior of non-polar systems, including highly asymmetric components, was in good agreement with experiment. The calculations for the highly non-ideal water-hydrocarbon mixtures reproduced experimental behavior with varying degrees of success. The results indicate that multibody effects, such as polarizability, must be taken into account when modeling mixtures of polar and non-polar components.

76 FR 57017 - Submission for OMB Review; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-15

...) Predict or detect trends in disease occurrence and movement, (4) Understand the risk factors for disease... mathematical models of animal disease to evaluate potential control scenarios, (7) Make recommendation for..., and diagnostic testing needs. Description of Respondents: Business or other for-profit. Number of...

Evaluating models of object-decision priming: evidence from event-related potential repetition effects.

PubMed

Soldan, Anja; Mangels, Jennifer A; Cooper, Lynn A

2006-03-01

This study was designed to differentiate between structural description and bias accounts of performance in the possible/impossible object-decision test. Two event-related potential (ERP) studies examined how the visual system processes structurally possible and impossible objects. Specifically, the authors investigated the effects of object repetition on a series of early posterior components during structural (Experiment 1) and functional (Experiment 2) encoding and the relationship of these effects to behavioral measures of priming. In both experiments, the authors found repetition enhancement of the posterior N1 and N2 for possible objects only. In addition, the magnitude of the N1 repetition effect for possible objects was correlated with priming for possible objects. Although the behavioral results were more ambiguous, these ERP results fail to support bias models that hold that both possible and impossible objects are processed similarly in the visual system. Instead, they support the view that priming is supported by a structural description system that encodes the global 3-dimensional structure of an object.

Density-functional expansion methods: Grand challenges.

PubMed

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

An analysis of household waste management policy using system dynamics modelling.

PubMed

Inghels, Dirk; Dullaert, Wout

2011-04-01

This paper analyses the Flemish household waste management policy. Based on historical data from the period 1991-2006, literature reviews and interviews, both mathematical and descriptive relationships are derived that describe Flemish waste collection, reuse, recycling and disposal behaviour. This provides insights into how gross domestic product (GDP), population and selective collection behaviour have influenced household waste production and collection over time. These relationships are used to model the dynamic relationships underlying household waste management in Flanders by using a system dynamics (SD) modelling approach. Where most SD models in literature are conceptual and descriptive, in the present study a real-life case with both correlational and descriptive relationships was modelled for Flanders, a European region with an outstanding waste management track record. This model was used to evaluate the current Flemish household waste management policy based on the principles of the waste hierarchy, also referred as the Lansink ranking. The results show that Flemish household waste targets up to 2015 can be achieved by the current waste policy measures. It also shows the sensitivity of some key policy parameters such as prevention and reuse. Given the general nature of the model and its limited data requirements, the authors believe that the approach implemented in this model can also assist waste policy makers in other regions or countries to meet their policy targets by simulating the effect of their current and potential household waste policy measures.

The Comparative Study of Metacognition: Sharper Paradigms, Safer Inferences

PubMed Central

Smith, J. David; Beran, Michael J.; Couchman, Justin J.; Coutinho, Mariana V. C.

2015-01-01

Results that point to animals’ metacognitive capacity bear a heavy burden given the potential for competing behavioral descriptions. This article uses formal models to evaluate the force of these descriptions. One example is that many existing studies have directly rewarded so-called “uncertainty” responses. Modeling confirms that this practice is an interpretative danger because it supports associative processes and encourages simpler interpretations. Another example is that existing studies raise the concern that animals avoid difficult stimuli not because of uncertainty monitored but because of aversion given error-causing or reinforcement-lean stimuli. Modeling also justifies this concern and shows that this problem is not addressed by the common practice of comparing performance on Chosen and Forced trials. The models and related discussion have utility for metacognition researchers and theorists broadly because they specify the experimental operations that will best indicate a metacognitive capacity in humans or animals by eliminating alternative behavioral accounts. PMID:18792496

Systematic study of baryons in a three-body quark model

NASA Astrophysics Data System (ADS)

Aslanzadeh, M.; Rajabi, A. A.

2016-09-01

We investigated the structure of baryons within a three-body quark model based on hypercentral approach. We considered an SU(6)-invariant potential consisting of the well-known "Coulomb-plus-linear" potential plus some multipole interactions as V ( x) ∝ x - n with n > 2. Then, through an analytical solution, we obtained the energy eigenvalues and eigenfunctions of the three-body problem and evaluated some observables such as the mass spectrum of light baryons and both the electromagnetic elastic form factors, and the charge radii of nucleons. We compared our results with the experimental data and showed that the present model provides a good description of the observed resonances.

Coarse-grained description of cosmic structure from Szekeres models

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

Sussman, Roberto A.; Gaspar, I. Delgado; Hidalgo, Juan Carlos, E-mail: sussman@nucleares.unam.mx, E-mail: ismael.delgadog@uaem.edu.mx, E-mail: hidalgo@fis.unam.mx

2016-03-01

We show that the full dynamical freedom of the well known Szekeres models allows for the description of elaborated 3-dimensional networks of cold dark matter structures (over-densities and/or density voids) undergoing ''pancake'' collapse. By reducing Einstein's field equations to a set of evolution equations, which themselves reduce in the linear limit to evolution equations for linear perturbations, we determine the dynamics of such structures, with the spatial comoving location of each structure uniquely specified by standard early Universe initial conditions. By means of a representative example we examine in detail the density contrast, the Hubble flow and peculiar velocities ofmore » structures that evolved, from linear initial data at the last scattering surface, to fully non-linear 10–20 Mpc scale configurations today. To motivate further research, we provide a qualitative discussion on the connection of Szekeres models with linear perturbations and the pancake collapse of the Zeldovich approximation. This type of structure modelling provides a coarse grained—but fully relativistic non-linear and non-perturbative —description of evolving large scale cosmic structures before their virialisation, and as such it has an enormous potential for applications in cosmological research.« less

Two-dimensional quasineutral description of particles and fields above discrete auroral arcs

NASA Technical Reports Server (NTRS)

Newman, A. L.; Chiu, Y. T.; Cornwall, J. M.

1985-01-01

Stationary hot and cool particle distributions in the auroral magnetosphere are modelled using adiabatic assumptions of particle motion in the presence of broad-scale electrostatic potential structure. The study has identified geometrical restrictions on the type of broadscale potential structure which can be supported by a multispecies plasma having specified sources and energies. Without energization of cool thermal ionospheric electrons, a substantial parallel potential drop cannot be supported down to altitudes of 2000 km or less. Observed upward-directed field-aligned currents must be closed by return currents along field lines which support little net potential drop. In such regions the plasma density appears significantly enhanced. Model details agree well with recent broad-scale implications of satellite observations.

Classical Mathematical Models for Description and Prediction of Experimental Tumor Growth

PubMed Central

Benzekry, Sébastien; Lamont, Clare; Beheshti, Afshin; Tracz, Amanda; Ebos, John M. L.; Hlatky, Lynn; Hahnfeldt, Philip

2014-01-01

Despite internal complexity, tumor growth kinetics follow relatively simple laws that can be expressed as mathematical models. To explore this further, quantitative analysis of the most classical of these were performed. The models were assessed against data from two in vivo experimental systems: an ectopic syngeneic tumor (Lewis lung carcinoma) and an orthotopically xenografted human breast carcinoma. The goals were threefold: 1) to determine a statistical model for description of the measurement error, 2) to establish the descriptive power of each model, using several goodness-of-fit metrics and a study of parametric identifiability, and 3) to assess the models' ability to forecast future tumor growth. The models included in the study comprised the exponential, exponential-linear, power law, Gompertz, logistic, generalized logistic, von Bertalanffy and a model with dynamic carrying capacity. For the breast data, the dynamics were best captured by the Gompertz and exponential-linear models. The latter also exhibited the highest predictive power, with excellent prediction scores (≥80%) extending out as far as 12 days in the future. For the lung data, the Gompertz and power law models provided the most parsimonious and parametrically identifiable description. However, not one of the models was able to achieve a substantial prediction rate (≥70%) beyond the next day data point. In this context, adjunction of a priori information on the parameter distribution led to considerable improvement. For instance, forecast success rates went from 14.9% to 62.7% when using the power law model to predict the full future tumor growth curves, using just three data points. These results not only have important implications for biological theories of tumor growth and the use of mathematical modeling in preclinical anti-cancer drug investigations, but also may assist in defining how mathematical models could serve as potential prognostic tools in the clinic. PMID:25167199

Classical mathematical models for description and prediction of experimental tumor growth.

PubMed

Benzekry, Sébastien; Lamont, Clare; Beheshti, Afshin; Tracz, Amanda; Ebos, John M L; Hlatky, Lynn; Hahnfeldt, Philip

2014-08-01

Despite internal complexity, tumor growth kinetics follow relatively simple laws that can be expressed as mathematical models. To explore this further, quantitative analysis of the most classical of these were performed. The models were assessed against data from two in vivo experimental systems: an ectopic syngeneic tumor (Lewis lung carcinoma) and an orthotopically xenografted human breast carcinoma. The goals were threefold: 1) to determine a statistical model for description of the measurement error, 2) to establish the descriptive power of each model, using several goodness-of-fit metrics and a study of parametric identifiability, and 3) to assess the models' ability to forecast future tumor growth. The models included in the study comprised the exponential, exponential-linear, power law, Gompertz, logistic, generalized logistic, von Bertalanffy and a model with dynamic carrying capacity. For the breast data, the dynamics were best captured by the Gompertz and exponential-linear models. The latter also exhibited the highest predictive power, with excellent prediction scores (≥80%) extending out as far as 12 days in the future. For the lung data, the Gompertz and power law models provided the most parsimonious and parametrically identifiable description. However, not one of the models was able to achieve a substantial prediction rate (≥70%) beyond the next day data point. In this context, adjunction of a priori information on the parameter distribution led to considerable improvement. For instance, forecast success rates went from 14.9% to 62.7% when using the power law model to predict the full future tumor growth curves, using just three data points. These results not only have important implications for biological theories of tumor growth and the use of mathematical modeling in preclinical anti-cancer drug investigations, but also may assist in defining how mathematical models could serve as potential prognostic tools in the clinic.

[Hardware Implementation of Numerical Simulation Function of Hodgkin-Huxley Model Neurons Action Potential Based on Field Programmable Gate Array].

PubMed

Wang, Jinlong; Lu, Mai; Hu, Yanwen; Chen, Xiaoqiang; Pan, Qiangqiang

2015-12-01

Neuron is the basic unit of the biological neural system. The Hodgkin-Huxley (HH) model is one of the most realistic neuron models on the electrophysiological characteristic description of neuron. Hardware implementation of neuron could provide new research ideas to clinical treatment of spinal cord injury, bionics and artificial intelligence. Based on the HH model neuron and the DSP Builder technology, in the present study, a single HH model neuron hardware implementation was completed in Field Programmable Gate Array (FPGA). The neuron implemented in FPGA was stimulated by different types of current, the action potential response characteristics were analyzed, and the correlation coefficient between numerical simulation result and hardware implementation result were calculated. The results showed that neuronal action potential response of FPGA was highly consistent with numerical simulation result. This work lays the foundation for hardware implementation of neural network.

Dimensional models of personality: the five-factor model and the DSM-5

PubMed Central

Trull, Timothy J.; Widiger, Thomas A.

2013-01-01

It is evident that the classification of personality disorder is shifting toward a dimensional trait model and, more specifically, the five-factor model (FFM). The purpose of this paper is to provide an overview of the FFM of personality disorder. It will begin with a description of this dimensional model of normal and abnormal personality functioning, followed by a comparison with a proposal for future revisions to DSM-5 and a discussion of its potential advantages as an integrative hierarchical model of normal and abnormal personality structure. PMID:24174888

Generalized Kinetic Description of Steady-State Collisionless Plasmas

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Liemohn, M. W.; Krivorutsky, E. N.

1997-01-01

We present a general solution to the collisionless Boltzmann (Vlasov) equation for a free-flowing plasma along a magnetic field line using Liouville's theorem, allowing for an arbitrary potential structure including non-monotonicities. The constraints of the existing collisionless kinetic transport models are explored, and the need for a more general approach to the problem of self- consistent potential energy calculations is described. Then a technique that handles an arbitrary potential energy distribution along the field line is presented and discussed. For precipitation of magnetospherically trapped hot plasma, this model yields moment calculations that vary by up to a factor of two for various potential energy structures with the same total potential drop. The differences are much greater for the high-latitude outflow scenario, giving order of magnitude variations depending on the shape of the potential energy distribution.

Nonlinear quantum Langevin equations for bosonic modes in solid-state systems

NASA Astrophysics Data System (ADS)

Manninen, Juuso; Agasti, Souvik; Massel, Francesco

2017-12-01

Based on the experimental evidence that impurities contribute to the dissipation properties of solid-state open quantum systems, we provide here a description in terms of nonlinear quantum Langevin equations of the role played by two-level systems in the dynamics of a bosonic degree of freedom. Our starting point is represented by the description of the system-environment coupling in terms of coupling to two separate reservoirs, modeling the interaction with external bosonic modes and two-level systems, respectively. Furthermore, we show how this model represents a specific example of a class of open quantum systems that can be described by nonlinear quantum Langevin equations. Our analysis offers a potential explanation of the parametric effects recently observed in circuit-QED cavity optomechanics experiments.

Descriptive and evaluative judgment processes: behavioral and electrophysiological indices of processing symmetry and aesthetics.

PubMed

Jacobsen, Thomas; Höfel, Lea

2003-12-01

Descriptive symmetry and evaluative aesthetic judgment processes were compared using identical stimuli in both judgment tasks. Electrophysiological activity was recorded while participants judged novel formal graphic patterns in a trial-by-trial cuing setting using binary responses (symmetric, not symmetric; beautiful, not beautiful). Judgment analyses of a Phase 1 test and main experiment performance resulted in individual models, as well as group models, of the participants' judgment systems. Symmetry showed a strong positive correlation with beautiful judgments and was the most important cue. Descriptive judgments were performed faster than evaluative judgments. The ERPs revealed a phasic, early frontal negativity for the not-beautiful judgments. A sustained posterior negativity was observed in the symmetric condition. All conditions showed late positive potentials (LPPs). Evaluative judgment LPPs revealed a more pronounced right lateralization. It is argued that the present aesthetic judgments engage a two-stage process consisting of early, anterior frontomedian impression formation after 300 msec and right-hemisphere evaluative categorization around 600 msec after onset of the graphic patterns.

The fifth-order partial differential equation for the description of the α + β Fermi-Pasta-Ulam model

NASA Astrophysics Data System (ADS)

Kudryashov, Nikolay A.; Volkov, Alexandr K.

2017-01-01

We study a new nonlinear partial differential equation of the fifth order for the description of perturbations in the Fermi-Pasta-Ulam mass chain. This fifth-order equation is an expansion of the Gardner equation for the description of the Fermi-Pasta-Ulam model. We use the potential of interaction between neighbouring masses with both quadratic and cubic terms. The equation is derived using the continuous limit. Unlike the previous works, we take into account higher order terms in the Taylor series expansions. We investigate the equation using the Painlevé approach. We show that the equation does not pass the Painlevé test and can not be integrated by the inverse scattering transform. We use the logistic function method and the Laurent expansion method to find travelling wave solutions of the fifth-order equation. We use the pseudospectral method for the numerical simulation of wave processes, described by the equation.

An electrical description of the generation of slow waves in the antrum of the guinea-pig

PubMed Central

Edwards, FR; Hirst, GDS

2005-01-01

This paper provides an electrical description of the generation of slow waves in the guinea-pig gastric antrum. A short segment of a circular smooth muscle bundle with an attached network of myenteric interstitial cells of Cajal (ICC-MY) and longitudinal muscle sheet was modelled as three electrical compartments with resistive connexions between the ICC-MY compartment and each of the smooth muscle compartments. The circular smooth muscle layer contains a proportion of intramuscular interstitial cells of Cajal (ICC-IM), responsible for the regenerative component of the slow wave. Hence the equivalent cell representing the circular muscle layer incorporated a mechanism, modelled as a two stage reaction, which produces an intracellular messenger. The first stage of the reaction is proposed to be activated in a voltage-dependent manner as described by Hodgkin and Huxley. A similar mechanism was incorporated into the equivalent cell describing the ICC-MY network. Spontaneous discrete transient depolarizations, termed unitary potentials, are detected in records taken from either bundles of circular smooth muscle containing ICC-IM or from ICC-MY. In the simulation the mean rate of discharge of unitary potentials was allowed to vary with the concentration of messenger according to a conventional dose–effect relationship. Such a mechanism, which describes regenerative potentials generated by the circular muscle layer, also simulated the plateau component of the pacemaker potential in the ICC-MY network. A voltage-sensitive membrane conductance was included in the ICC-MY compartment; this was used to describe the primary component of the pacemaker potential. The model generates a range of membrane potential changes with properties similar to those generated by the three cell types present in the intact tissue. PMID:15613372

An experimental comparison between the continuum and single jump descriptions of nonactin-mediated potassium transport through black lipid membranes.

PubMed Central

van Dijk, C; de Levie, R

1985-01-01

The continuum and single jump treatments of ion transport through black lipid membranes predict experimentally distinguishable results, even when the same mechanistic assumptions are made and the same potential-distance profile is used. On the basis of steady-state current-voltage curves for nonactin-mediated transport of potassium ions, we find that the continuum model describes the data accurately, whereas the single jump model fails to do so, for all cases investigated in which capacitance measurements indicate that the membrane thickness varies little with applied potential. PMID:3839420

Energy Savings Potential and Research, Development, & Demonstration Opportunities for Commercial Building Heating, Ventilation, and Air Conditioning Systems

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

none,

2011-09-01

This report covers an assessment of 182 different heating, ventilation, and air-conditioning (HVAC) technologies for U.S. commercial buildings to identify and provide analysis on 17 priority technology options in various stages of development. The analyses include an estimation of technical energy-savings potential, description of technical maturity, description of non-energy benefits, description of current barriers for market adoption, and description of the technology’s applicability to different building or HVAC equipment types. From these technology descriptions, are suggestions for potential research, development and demonstration (RD&D) initiatives that would support further development of the priority technology options.

Linking Nuclear Reactions and Nuclear Structure on the Way to the Drip Line

NASA Astrophysics Data System (ADS)

Dickhoff, Willem

2012-10-01

The present understanding of the role of short- and long-range physics in determining proton properties near the Fermi energy for stable closed-shell nuclei has relied on data from the (e,e'p) reaction. Hadronic tools to extract such spectroscopic information have been hampered by the lack of a consistent reaction description that provides unambiguous and undisputed results. The dispersive optical model (DOM), originally conceived by Claude Mahaux, provides a unified description of both elastic nucleon scattering and structure information related to single-particle properties below the Fermi energy. The DOM provides the starting point to provide a framework in which nuclear reactions and structure data can be analyzed consistently to provide unambiguous spectroscopic information including its asymmetry dependence. Recent extensions of this approach include the treatment of non-locality to describe experimental data like the nuclear charge density based on information of the spectral density below the Fermi energy, the application of the DOM ingredients to the description of transfer reactions, a comparison of the microscopic content of the nucleon self-energy based on Faddeev-RPA calculations emphasizing long-range correlations with DOM potentials, and a study of the relation between a self-energy which includes the effect of short-range correlations with DOM potentials. The most recent Dom implementation currently in progress abandons the constraint of local potentials completely to allow an accurate description of various properties of the nuclear ground state.

In vitro dosimetry modeling will be a critical step toward efficient assessment of engineered nanomaterials for environmental health and safety

EPA Science Inventory

Presentation Description: The development and application of engineered nanomaterials (ENM) into commercial and consumer products is far outpacing the ability of traditional approaches to evaluate the potential implications for environmental health and safety. This problem recen...

Estimating and Visualizing Nonlinear Relations among Latent Variables: A Semiparametric Approach

ERIC Educational Resources Information Center

Pek, Jolynn; Sterba, Sonya K.; Kok, Bethany E.; Bauer, Daniel J.

2009-01-01

The graphical presentation of any scientific finding enhances its description, interpretation, and evaluation. Research involving latent variables is no exception, especially when potential nonlinear effects are suspect. This article has multiple aims. First, it provides a nontechnical overview of a semiparametric approach to modeling nonlinear…

Processing and display of atmospheric phenomenaa data

NASA Technical Reports Server (NTRS)

Tatom, F. B.; Garst, R. A.; Purser, L. R.

1984-01-01

A series of technical efforts dealing with various atmospheric phenomena is described. Refinements to the Potential in an Electrostatic Cloud (PEC) model are discussed. The development of an Apple III graphics program, the NSSL Lightning Data Program and a description of data reduction procedures are examined. Several utility programs are also discussed.

π-kink propagation in the damped Frenkel-Kontorova model

NASA Astrophysics Data System (ADS)

Alfaro-Bittner, K.; Clerc, M. G.; García-Ñustes, M. A.; Rojas, R. G.

2017-08-01

Coupled dissipative nonlinear oscillators exhibit complex spatiotemporal dynamics. Frenkel-Kontorova is a prototype model of coupled nonlinear oscillators, which exhibits coexistence between stable and unstable state. This model accounts for several physical systems such as the movement of atoms in condensed matter and magnetic chains, dynamics of coupled pendulums, and phase dynamics between superconductors. Here, we investigate kinks propagation into an unstable state in the Frenkel-Kontorova model with dissipation. We show that unlike point-like particles π-kinks spread in a pulsating manner. Using numerical simulations, we have characterized the shape of the π-kink oscillation. Different parts of the front propagate with the same mean speed, oscillating with the same frequency but different amplitude. The asymptotic behavior of this propagation allows us to determine the minimum mean speed of fronts analytically as a function of the coupling constant. A generalization of the Peierls-Nabarro potential is introduced to obtain an effective continuous description of the system. Numerical simulations show quite fair agreement between the Frenkel-Kontorova model and the proposed continuous description.

A methodology to enhance electromagnetic compatibility in joint military operations

NASA Astrophysics Data System (ADS)

Buckellew, William R.

The development and validation of an improved methodology to identify, characterize, and prioritize potential joint EMI (electromagnetic interference) interactions and identify and develop solutions to reduce the effects of the interference are discussed. The methodology identifies potential EMI problems using results from field operations, historical data bases, and analytical modeling. Operational expertise, engineering analysis, and testing are used to characterize and prioritize the potential EMI problems. Results can be used to resolve potential EMI during the development and acquisition of new systems and to develop engineering fixes and operational workarounds for systems already employed. The analytic modeling portion of the methodology is a predictive process that uses progressive refinement of the analysis and the operational electronic environment to eliminate noninterfering equipment pairs, defer further analysis on pairs lacking operational significance, and resolve the remaining EMI problems. Tests are conducted on equipment pairs to ensure that the analytical models provide a realistic description of the predicted interference.

Storm time plasma transport in a unified and inter-coupled global magnetosphere model

NASA Astrophysics Data System (ADS)

Ilie, R.; Liemohn, M. W.; Toth, G.

2014-12-01

We present results from the two-way self-consistent coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model and the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounced averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. During geomagnetic times the dipole approximation becomes unsuitable even in the inner magnetosphere. Therefore the HEIDI model was generalized to accommodate an arbitrary magnetic field and through the coupling with SWMF it obtains a magnetic field description throughout the HEIDI domain along with a plasma distribution at the model outer boundary from the Block Adaptive Tree Solar Wind Roe Upwind Scheme (BATS-R-US) magnetohydrodynamics (MHD) model within SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. In this study we test the various levels of coupling between the 3 physics based models, highlighting the role that the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. We show that the dynamically changing geospace environment itself plays a key role in determining the geoeffectiveness of the driver. The results of the self-consistent coupling between HEIDI, BATS-R-US and RIM during disturbed conditions emphasize the importance of a kinetic self-consistent approach to the description of geospace.

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

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

An attempt to apply the inelastic thermal spike model to surface modifications of CaF2 induced by highly charged ions: comparison to swift heavy ions effects and extension to some others material.

PubMed

Dufour, C; Khomrenkov, V; Wang, Y Y; Wang, Z G; Aumayr, F; Toulemonde, M

2017-03-08

Surface damage appears on materials irradiated by highly charged ions (HCI). Since a direct link has been found between surface damage created by HCI with the one created by swift heavy ions (SHI), the inelastic thermal spike model (i-TS model) developed to explain track creation resulting from the electron excitation induced by SHI can also be applied to describe the response of materials under HCI which transfers its potential energy to electrons of the target. An experimental description of the appearance of the hillock-like nanoscale protrusions induced by SHI at the surface of CaF 2 is presented in comparison with track formation in bulk which shows that the only parameter on which we can be confident is the electronic energy loss threshold. Track size and electronic energy loss threshold resulting from SHI irradiation of CaF 2 is described by the i-TS model in a 2D geometry. Based on this description the i-TS model is extended to three dimensions to describe the potential threshold of appearance of protrusions by HCI in CaF 2 and to other crystalline materials (LiF, crystalline SiO 2 , mica, LiNbO 3 , SrTiO 3 , ZnO, TiO 2 , HOPG). The strength of the electron-phonon coupling and the depth in which the potential energy is deposited near the surface combined with the energy necessary to melt the material defines the classification of the material sensitivity. As done for SHI, the band gap of the material may play an important role in the determination of the depth in which the potential energy is deposited. Moreover larger is the initial potential energy and larger is the depth in which it is deposited.

Internal friction and mode relaxation in a simple chain model.

PubMed

Fugmann, S; Sokolov, I M

2009-12-21

We consider the equilibrium relaxation properties of the end-to-end distance and of the principal components in a one-dimensional polymer chain model with nonlinear interaction between the beads. While for the single-well potentials these properties are similar to the ones of a Rouse chain, for the double-well interaction potentials, modeling internal friction, they differ vastly from the ones of the harmonic chain at intermediate times and intermediate temperatures. This minimal description within a one-dimensional model mimics the relaxation properties found in much more complex polymer systems. Thus, the relaxation time of the end-to-end distance may grow by orders of magnitude at intermediate temperatures. The principal components (whose directions are shown to coincide with the normal modes of the harmonic chain, whatever interaction potential is assumed) not only display larger relaxation times but also subdiffusive scaling.

Descriptive models of major uranium deposits in China - Some results of the Workshop on Uranium Resource Assessment sponsored by the International Atomic Energy Agency, Vienna, Austria, in cooperation with China National Nuclear Corporation, Beijing, and the U.S. Geological Survey, Denver, Colorado, and Reston, Virginia

USGS Publications Warehouse

Finch, W.I.; Feng, S.; Zuyi, C.; McCammon, R.B.

1993-01-01

Four major types of uranium deposits occur in China: granite, volcanic, sandstone, and carbonaceous-siliceous-pelitic rock. These types are major sources of uranium in many parts of the world and account for about 95 percent of Chinese production. Descriptive models for each of these types record the diagnostic regional and local geologic features of the deposits that are important to genetic studies, exploration, and resource assessment. A fifth type of uranium deposit, metasomatite, is also modeled because of its high potential for production. These five types of uranium deposits occur irregularly in five tectonic provinces distributed from the northwest through central to southern China. ?? 1993 Oxford University Press.

An Analysis of the President’s Budgetary Proposals for Fiscal Year 2007

DTIC Science & Technology

2006-03-01

and added that amount to the models ’ underlying esti- mates of the effect on output. The procedure phased in an increase in gross national product ...Bottles: A Meta-Analysis of Ricardian Equivalence,” Southern Economic Journal, vol. 64, no. 3 (January 1998), pp. 713-727. APPENDIX C THE MODELS USED...Economy 29 A Description of the Models Used by CBO and Their Results 36 A Changes to CBO’s Baseline Since January 2006 45 B The Potential Economic

Investigation of Collection Ion Acceleration Using Intense Relativistic Electron Beams.

DTIC Science & Technology

1980-02-01

in these results ’.. . supports the reflecting bea model of Ryutov. IM 1. Introduction Graybill and TUglual appear to have first studied...current (Figure 5). 1600 ~ aupild4 ho a- Doi"e Time Og0s4.Ter E The present model extends that of Ryutov𔄃 by including 1200a description of the...potential-electron density relation Ech Data POW Is based on measurements of the transmitted beam current. ’L l " j This model is applicable to the

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.

Estimation of M 1 scissors mode strength for deformed nuclei in the medium- to heavy-mass region by statistical Hauser-Feshbach model calculations

NASA Astrophysics Data System (ADS)

Mumpower, M. R.; Kawano, T.; Ullmann, J. L.; Krtička, M.; Sprouse, T. M.

2017-08-01

Radiative neutron capture is an important nuclear reaction whose accurate description is needed for many applications ranging from nuclear technology to nuclear astrophysics. The description of such a process relies on the Hauser-Feshbach theory which requires the nuclear optical potential, level density, and γ -strength function as model inputs. It has recently been suggested that the M 1 scissors mode may explain discrepancies between theoretical calculations and evaluated data. We explore statistical model calculations with the strength of the M 1 scissors mode estimated to be dependent on the nuclear deformation of the compound system. We show that the form of the M 1 scissors mode improves the theoretical description of evaluated data and the match to experiment in both the fission product and actinide regions. Since the scissors mode occurs in the range of a few keV to a few MeV, it may also impact the neutron capture cross sections of neutron-rich nuclei that participate in the rapid neutron capture process of nucleosynthesis. We comment on the possible impact to nucleosynthesis by evaluating neutron capture rates for neutron-rich nuclei with the M 1 scissors mode active.

Density-Functional Theory description of transport in the single-electron transistor

NASA Astrophysics Data System (ADS)

Zawadzki, Krissia; Oliveira, Luiz N.

The Kondo effect governs the low-temperature transport properties of the single electron transistor (SET), a quantum dot bridging two electron gases. In the weak coupling limit, for odd dot occupation, the gate-potential profile of the conductance approaches a step, known as the Kondo plateau. The plateau and other SET properties being well understood on the basis of the Anderson model, more realistic (i. e., DFT) descriptions of the device are now desired. This poses a challenge, since the SET is strongly correlated. DFT computations that reproduce the conductance plateau have been reported, e. g., by, which rely on the exact functional provided by the Bethe-Ansatz solution for the Anderson model. Here, sticking to DFT tradition, we employ a functional derived from a homogeneous system: the parametrization of the Lieb-Wu solution for the Hubbard model due to. Our computations reproduce the plateau and yield other results in accurate agreement with the exact diagonalization of the Anderson Hamiltonian. The prospects for extensions to realistic descriptions of two-dimensional nanostructured devices will be discussed. Luiz N. Oliveira thanks CNPq (312658/2013-3) and Krissia Zawadzki thanks CNPq (140703/2014-4) for financial support.

A fluid description of plasma double-layers

NASA Technical Reports Server (NTRS)

Levine, J. S.; Crawford, F. W.

1979-01-01

The space-charge double-layer that forms between two plasmas with different densities and thermal energies was investigated using three progressively realistic models which are treated by fluid theory, and take into account four species of particles: electrons and ions reflected by the double-layer, and electrons and ions transmitted through it. The two plasmas are assumed to be cold, and the self-consistent potential, electric field and space-charge distributions within the double-layer are determined. The effects of thermal velocities are taken into account for the reflected particles, and the modifications to the cold plasma solutions are established. Further modifications due to thermal velocities of the transmitted particles are examined. The applicability of a one dimensional fluid description, rather than plasma kinetic theory, is discussed. Theoretical predictions are compared with double layer potentials and lengths deduced from laboratory and space plasma experiments.

Appendices to the model description document for a computer program for the emulation/simulation of a space station environmental control and life support system

NASA Technical Reports Server (NTRS)

Yanosy, James L.

1988-01-01

A Model Description Document for the Emulation Simulation Computer Model was already published. The model consisted of a detailed model (emulation) of a SAWD CO2 removal subsystem which operated with much less detailed (simulation) models of a cabin, crew, and condensing and sensible heat exchangers. The purpose was to explore the utility of such an emulation simulation combination in the design, development, and test of a piece of ARS hardware, SAWD. Extensions to this original effort are presented. The first extension is an update of the model to reflect changes in the SAWD control logic which resulted from test. Also, slight changes were also made to the SAWD model to permit restarting and to improve the iteration technique. The second extension is the development of simulation models for more pieces of air and water processing equipment. Models are presented for: EDC, Molecular Sieve, Bosch, Sabatier, a new condensing heat exchanger, SPE, SFWES, Catalytic Oxidizer, and multifiltration. The third extension is to create two system simulations using these models. The first system presented consists of one air and one water processing system. The second consists of a potential air revitalization system.

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

Trędak, Przemysław, E-mail: przemyslaw.tredak@fuw.edu.pl; Rudnicki, Witold R.; Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, ul. Pawińskiego 5a, 02-106 Warsaw

The second generation Reactive Bond Order (REBO) empirical potential is commonly used to accurately model a wide range hydrocarbon materials. It is also extensible to other atom types and interactions. REBO potential assumes complex multi-body interaction model, that is difficult to represent efficiently in the SIMD or SIMT programming model. Hence, despite its importance, no efficient GPGPU implementation has been developed for this potential. Here we present a detailed description of a highly efficient GPGPU implementation of molecular dynamics algorithm using REBO potential. The presented algorithm takes advantage of rarely used properties of the SIMT architecture of a modern GPUmore » to solve difficult synchronizations issues that arise in computations of multi-body potential. Techniques developed for this problem may be also used to achieve efficient solutions of different problems. The performance of proposed algorithm is assessed using a range of model systems. It is compared to highly optimized CPU implementation (both single core and OpenMP) available in LAMMPS package. These experiments show up to 6x improvement in forces computation time using single processor of the NVIDIA Tesla K80 compared to high end 16-core Intel Xeon processor.« less

The Greenfield School Revolution and School Choice. National Research

ERIC Educational Resources Information Center

Forster, Greg; Woodworth, James L.

2012-01-01

This study uses descriptive data from the U.S. Department of Education to examine the composition of the private school sector in localities with sizeable school choice programs. If existing school choice programs are attracting educational entrepreneurs and unlocking the potential of new school models, the authors should expect to see significant…

Effects of Educational Beliefs on Attitudes towards Using Computer Technologies

ERIC Educational Resources Information Center

Onen, Aysem Seda

2012-01-01

This study, aiming to determine the relationship between pre-service teachers' beliefs about education and their attitudes towards utilizing computers and internet, is a descriptive study in scanning model. The sampling of the study consisted of 270 pre-service teachers. The potential relationship between the beliefs of pre-service teachers about…

Developing a Common Metadata Model for Competencies Description

ERIC Educational Resources Information Center

Sampson, Demetrios; Karampiperis, Pythagoras; Fytros, Demetrios

2007-01-01

Competence-based approaches are frequently adopted as the key paradigm in both formal or non-formal education and training. To support the provision of competence-based learning services, it is necessary to be able to maintain a record of an individual's competences in a persistent and standard way. In this paper, we investigate potential issues…

Hydrodynamic modeling of petroleum reservoirs using simulator MUFITS

NASA Astrophysics Data System (ADS)

Afanasyev, Andrey

2015-04-01

MUFITS is new noncommercial software for numerical modeling of subsurface processes in various applications (www.mufits.imec.msu.ru). To this point, the simulator was used for modeling nonisothermal flows in geothermal reservoirs and for modeling underground carbon dioxide storage. In this work, we present recent extension of the code to petroleum reservoirs. The simulator can be applied in conventional black oil modeling, but it also utilizes a more complicated models for volatile oil and gas condensate reservoirs as well as for oil rim fields. We give a brief overview of the code by providing the description of internal representation of reservoir models, which are constructed of grid blocks, interfaces, stock tanks as well as of pipe segments and pipe junctions for modeling wells and surface networks. For conventional black oil approach, we present the simulation results for SPE comparative tests. We propose an accelerated compositional modeling method for sub- and supercritical flows subjected to various phase equilibria, particularly to three-phase equilibria of vapour-liquid-liquid type. The method is based on the calculation of the thermodynamic potential of reservoir fluid as a function of pressure, total enthalpy and total composition and storing its values as a spline table, which is used in hydrodynamic simulation for accelerated PVT properties prediction. We provide the description of both the spline calculation procedure and the flashing algorithm. We evaluate the thermodynamic potential for a mixture of two pseudo-components modeling the heavy and light hydrocarbon fractions. We develop a technique for converting black oil PVT tables to the potential, which can be used for in-situ hydrocarbons multiphase equilibria prediction under sub- and supercritical conditions, particularly, in gas condensate and volatile oil reservoirs. We simulate recovery from a reservoir subject to near-critical initial conditions for hydrocarbon mixture. We acknowledge financial support by a Grant from the president of the Russian Federation (SP-2222.2012.5) and by Russian foundation for basic research (RFBR 15-31-20585).

Representation of magnetic fields in space. [special attention to Geomagnetic fields and Magnetospheric models

NASA Technical Reports Server (NTRS)

Stern, D. P.

1976-01-01

Several mathematical methods which are available for the description of magnetic fields in space are reviewed. Examples of the application of such methods are given, with particular emphasis on work related to the geomagnetic field, and their individual properties and associated problems are described. The methods are grouped in five main classes: (1) methods based on the current density, (2) methods using the scalar magnetic potential, (3) toroidal and poloidal components of the field and spherical vector harmonics, (4) Euler potentials, and (5) local expansions of the field near a given reference point. Special attention is devoted to models of the magnetosphere, to the uniqueness of the scalar potential as derived from observed data, and to the L parameter.

Transport and equilibrium in field-reversed mirrors

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

Boyd, J.K.

Two plasma models relevant to compact torus research have been developed to study transport and equilibrium in field reversed mirrors. In the first model for small Larmor radius and large collision frequency, the plasma is described as an adiabatic hydromagnetic fluid. In the second model for large Larmor radius and small collision frequency, a kinetic theory description has been developed. Various aspects of the two models have been studied in five computer codes ADB, AV, NEO, OHK, RES. The ADB code computes two dimensional equilibrium and one dimensional transport in a flux coordinate. The AV code calculates orbit average integralsmore » in a harmonic oscillator potential. The NEO code follows particle trajectories in a Hill's vortex magnetic field to study stochasticity, invariants of the motion, and orbit average formulas. The OHK code displays analytic psi(r), B/sub Z/(r), phi(r), E/sub r/(r) formulas developed for the kinetic theory description. The RES code calculates resonance curves to consider overlap regions relevant to stochastic orbit behavior.« less

Expert Decision-Making in Naturalistic Environments: A Summary of Research

DTIC Science & Technology

2005-03-01

a number of descriptive decision theories arose (Plous, 1993). One of these is the rational choice model of decision - making (Janis & Mann, 1977...possible association between time pressure and increased levels of emotion . To date, the role played by emotion in decision - making has not been given... rational choice model seems to describe some decision events and Janis and Mann (1977) have highlighted emotion as a potential influence on decision

Potential flow theory and operation guide for the panel code PMARC

NASA Technical Reports Server (NTRS)

Ashby, Dale L.; Dudley, Michael R.; Iguchi, Steve K.; Browne, Lindsey; Katz, Joseph

1991-01-01

The theoretical basis for PMARC, a low-order potential-flow panel code for modeling complex three-dimensional geometries, is outlined. Several of the advanced features currently included in the code, such as internal flow modeling, a simple jet model, and a time-stepping wake model, are discussed in some detail. The code is written using adjustable size arrays so that it can be easily redimensioned for the size problem being solved and the computer hardware being used. An overview of the program input is presented, with a detailed description of the input available in the appendices. Finally, PMARC results for a generic wing/body configuration are compared with experimental data to demonstrate the accuracy of the code. The input file for this test case is given in the appendices.

Ames interactive molecular model building system - A 3-D computer modelling system applied to the study of the origin of life

NASA Technical Reports Server (NTRS)

Coeckelenbergh, Y.; Macelroy, R. D.; Rein, R.

1978-01-01

The investigation of specific interactions among biological molecules must take into consideration the stereochemistry of the structures. Thus, models of the molecules are essential for describing the spatial organization of potentially interacting groups, and estimations of conformation are required for a description of spatial organization. Both the function of visualizing molecules, and that of estimating conformation through calculations of energy, are part of the molecular modeling system described in the present paper. The potential uses of the system in investigating some aspects of the origin of life rest on the assumption that translation of conformation from genetic elements to catalytic elements would have been required for the development of the first replicating systems subject to the process of biological evolution.

Thermodynamic model of a solid with RKKY interaction and magnetoelastic coupling

NASA Astrophysics Data System (ADS)

Balcerzak, T.; Szałowski, K.; Jaščur, M.

2018-04-01

Thermodynamic description of a model system with magnetoelastic coupling is presented. The elastic, vibrational, electronic and magnetic energy contributions are taken into account. The long-range RKKY interaction is considered together with the nearest-neighbour direct exchange. The generalized Gibbs potential and the set of equations of state are derived, from which all thermodynamic functions are self-consistently obtained. Thermodynamic properties are calculated numerically for FCC structure for arbitrary external pressure, magnetic field and temperature, and widely discussed. In particular, for some parameters of interaction potential and electron concentration corresponding to antiferromagnetic phase, the existence of negative thermal expansion coefficient is predicted.

Development of fuel oil management system software: Phase 1, Tank management module. Final report

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

Lange, H.B.; Baker, J.P.; Allen, D.

1992-01-01

The Fuel Oil Management System (FOMS) is a micro-computer based software system being developed to assist electric utilities that use residual fuel oils with oil purchase and end-use decisions. The Tank Management Module (TMM) is the first FOMS module to be produced. TMM enables the user to follow the mixing status of oils contained in a number of oil storage tanks. The software contains a computational model of residual fuel oil mixing which addresses mixing that occurs as one oil is added to another in a storage tank and also purposeful mixing of the tank by propellers, recirculation or convection.Themore » model also addresses the potential for sludge formation due to incompatibility of oils being mixed. Part 1 of the report presents a technical description of the mixing model and a description of its development. Steps followed in developing the mixing model included: (1) definition of ranges of oil properties and tank design factors used by utilities; (2) review and adaption of prior applicable work; (3) laboratory development; and (4) field verification. Also, a brief laboratory program was devoted to exploring the suitability of suggested methods for predicting viscosities, flash points and pour points of oil mixtures. Part 2 of the report presents a functional description of the TMM software and a description of its development. The software development program consisted of the following steps: (1) on-site interviews at utilities to prioritize needs and characterize user environments; (2) construction of the user interface; and (3) field testing the software.« less

Development of fuel oil management system software: Phase 1, Tank management module

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

Lange, H.B.; Baker, J.P.; Allen, D.

1992-01-01

The Fuel Oil Management System (FOMS) is a micro-computer based software system being developed to assist electric utilities that use residual fuel oils with oil purchase and end-use decisions. The Tank Management Module (TMM) is the first FOMS module to be produced. TMM enables the user to follow the mixing status of oils contained in a number of oil storage tanks. The software contains a computational model of residual fuel oil mixing which addresses mixing that occurs as one oil is added to another in a storage tank and also purposeful mixing of the tank by propellers, recirculation or convection.Themore » model also addresses the potential for sludge formation due to incompatibility of oils being mixed. Part 1 of the report presents a technical description of the mixing model and a description of its development. Steps followed in developing the mixing model included: (1) definition of ranges of oil properties and tank design factors used by utilities; (2) review and adaption of prior applicable work; (3) laboratory development; and (4) field verification. Also, a brief laboratory program was devoted to exploring the suitability of suggested methods for predicting viscosities, flash points and pour points of oil mixtures. Part 2 of the report presents a functional description of the TMM software and a description of its development. The software development program consisted of the following steps: (1) on-site interviews at utilities to prioritize needs and characterize user environments; (2) construction of the user interface; and (3) field testing the software.« less

Optimisation of a Generic Ionic Model of Cardiac Myocyte Electrical Activity

PubMed Central

Guo, Tianruo; Al Abed, Amr; Lovell, Nigel H.; Dokos, Socrates

2013-01-01

A generic cardiomyocyte ionic model, whose complexity lies between a simple phenomenological formulation and a biophysically detailed ionic membrane current description, is presented. The model provides a user-defined number of ionic currents, employing two-gate Hodgkin-Huxley type kinetics. Its generic nature allows accurate reconstruction of action potential waveforms recorded experimentally from a range of cardiac myocytes. Using a multiobjective optimisation approach, the generic ionic model was optimised to accurately reproduce multiple action potential waveforms recorded from central and peripheral sinoatrial nodes and right atrial and left atrial myocytes from rabbit cardiac tissue preparations, under different electrical stimulus protocols and pharmacological conditions. When fitted simultaneously to multiple datasets, the time course of several physiologically realistic ionic currents could be reconstructed. Model behaviours tend to be well identified when extra experimental information is incorporated into the optimisation. PMID:23710254

Extended experience benefits spatial mental model development with route but not survey descriptions.

PubMed

Brunyé, Tad T; Taylor, Holly A

2008-02-01

Spatial descriptions symbolically represent environmental information through language and are written in two primary perspectives: survey, analogous to viewing a map, and route, analogous to navigation. Readers of survey or route descriptions form abstracted perspective flexible representations of the described environment, or spatial mental models. The present two experiments investigated the maintenance of perspective in spatial mental models as a function of description perspective and experience (operationalized through repetition), and as reflected in self-paced reading times. Experiment 1 involved studying survey and route descriptions either once or three times, then completing map drawing and true/false statement verification. Results demonstrated that spatial mental models are readily formed with survey descriptions, but require relatively more experience with route descriptions; further, some limited evidence suggests perspective dependence in spatial mental models, even following extended experience. Experiment 2 measured self-paced reading during three successive description presentations. Average reading times over the three presentations reduced more for survey relative to route descriptions, and there was no evidence for perspective specificity in resulting spatial mental models. This supports Experiment 1 findings demonstrating the relatively time-consuming nature of acquiring spatial mental models from route, but not survey descriptions. Results are discussed with regard to developmental, discourse processing, and spatial mental model theory.

Simulation of double layers in a model auroral circuit with nonlinear impedance

NASA Technical Reports Server (NTRS)

Smith, R. A.

1986-01-01

A reduced circuit description of the U-shaped potential structure of a discrete auroral arc, consisting of the flank transmission line plus parallel-electric-field region, is used to provide the boundary condition for one-dimensional simulations of the double-layer evolution. The model yields asymptotic scalings of the double-layer potential, as a function of an anomalous transport coefficient alpha and of the perpendicular length scale l(a) of the arc. The arc potential phi(DL) scales approximately linearly with alpha, and for alpha fixed phi (DL) about l(a) to the z power. Using parameters appropriate to the auroral zone acceleration region, potentials of phi (DPL) 10 kV scale to projected ionospheric dimensions of about 1 km, with power flows of the order of magnitude of substorm dissipation rates.

Efficient implementation of the many-body Reactive Bond Order (REBO) potential on GPU

NASA Astrophysics Data System (ADS)

Trędak, Przemysław; Rudnicki, Witold R.; Majewski, Jacek A.

2016-09-01

The second generation Reactive Bond Order (REBO) empirical potential is commonly used to accurately model a wide range hydrocarbon materials. It is also extensible to other atom types and interactions. REBO potential assumes complex multi-body interaction model, that is difficult to represent efficiently in the SIMD or SIMT programming model. Hence, despite its importance, no efficient GPGPU implementation has been developed for this potential. Here we present a detailed description of a highly efficient GPGPU implementation of molecular dynamics algorithm using REBO potential. The presented algorithm takes advantage of rarely used properties of the SIMT architecture of a modern GPU to solve difficult synchronizations issues that arise in computations of multi-body potential. Techniques developed for this problem may be also used to achieve efficient solutions of different problems. The performance of proposed algorithm is assessed using a range of model systems. It is compared to highly optimized CPU implementation (both single core and OpenMP) available in LAMMPS package. These experiments show up to 6x improvement in forces computation time using single processor of the NVIDIA Tesla K80 compared to high end 16-core Intel Xeon processor.

A Multiscale Model for Virus Capsid Dynamics

PubMed Central

Chen, Changjun; Saxena, Rishu; Wei, Guo-Wei

2010-01-01

Viruses are infectious agents that can cause epidemics and pandemics. The understanding of virus formation, evolution, stability, and interaction with host cells is of great importance to the scientific community and public health. Typically, a virus complex in association with its aquatic environment poses a fabulous challenge to theoretical description and prediction. In this work, we propose a differential geometry-based multiscale paradigm to model complex biomolecule systems. In our approach, the differential geometry theory of surfaces and geometric measure theory are employed as a natural means to couple the macroscopic continuum domain of the fluid mechanical description of the aquatic environment from the microscopic discrete domain of the atomistic description of the biomolecule. A multiscale action functional is constructed as a unified framework to derive the governing equations for the dynamics of different scales. We show that the classical Navier-Stokes equation for the fluid dynamics and Newton's equation for the molecular dynamics can be derived from the least action principle. These equations are coupled through the continuum-discrete interface whose dynamics is governed by potential driven geometric flows. PMID:20224756

Robust controller design for flexible structures using normalized coprime factor plant descriptions

NASA Technical Reports Server (NTRS)

Armstrong, Ernest S.

1993-01-01

Stabilization is a fundamental requirement in the design of feedback compensators for flexible structures. The search for the largest neighborhood around a given design plant for which a single controller produces closed-loop stability can be formulated as an H(sub infinity) control problem. The use of normalized coprime factor plant descriptions, in which the plant perturbations are defined as additive modifications to the coprime factors, leads to a closed-form expression for the maximum neighborhood boundary allowing optimal and suboptimal H(sub infinity) compensators to be computed directly without the usual gamma iteration. A summary of the theory on robust stabilization using normalized coprime factor plant descriptions is presented, and the application of the theory to the computation of robustly stable compensators for the phase version of the Control-Structures Interaction (CSI) Evolutionary Model is described. Results from the application indicate that the suboptimal version of the theory has the potential of providing the bases for the computation of low-authority compensators that are robustly stable to expected variations in design model parameters and additive unmodeled dynamics.

Sediment-hosted stratabound copper deposit model: Chapter M in Mineral deposit model for resource assessment

USGS Publications Warehouse

Hayes, Timothy S.; Cox, Dennis P.; Bliss, James D.; Piatak, Nadine M.; Seal, Robert R.

2015-01-01

This report contains a descriptive model of sediment-hosted stratabound copper (SSC) deposits that supersedes the model of Cox and others (2003). This model is for use in assessments of mineral resource potential. SSC deposits are the second most important sources of copper in the world behind porphyry copper deposits. Around 20 percent of the copper in the world is produced from this class of deposits. They are also the most important sources of cobalt in the world, and they are fourth among classes of ore deposits in production of silver. SSC deposits are the basis of the economies of three countries: Democratic Republic of Congo, Poland, and Zambia. This report provides a description of the key features of SSC deposits; it identifies their tectonic-sedimentary environments; it illustrates geochemical, geophysical, and geoenvironmental characteristics of SSC deposits; it reviews and evaluates hypotheses on how these deposits formed; it presents exploration and assessment guides; and it lists some gaps in our knowledge about the SSC deposits. A summary follows that provides overviews of many subjects concerning SSC deposits.

Realtime Knowledge Management (RKM): From an International Space Station (ISS) Point of View

NASA Technical Reports Server (NTRS)

Robinson, Peter I.; McDermott, William; Alena, Richard L.

2004-01-01

We are developing automated methods to provide realtime access to spacecraft domain knowledge relevant a spacecraft's current operational state. The method is based upon analyzing state-transition signatures in the telemetry stream. A key insight is that documentation relevant to a specific failure mode or operational state is related to the structure and function of spacecraft systems. This means that diagnostic dependency and state models can provide a roadmap for effective documentation navigation and presentation. Diagnostic models consume the telemetry and derive a high-level state description of the spacecraft. Each potential spacecraft state description is matched against the predictions of models that were developed from information found in the pages and sections in the relevant International Space Station (ISS) documentation and reference materials. By annotating each model fragment with the domain knowledge sources from which it was derived we can develop a system that automatically selects those documents representing the domain knowledge encapsulated by the models that compute the current spacecraft state. In this manner, when the spacecraft state changes, the relevant documentation context and presentation will also change.

Simplified Numerical Description of SPT Operations

NASA Technical Reports Server (NTRS)

Manzella, David H.

1995-01-01

A simplified numerical model of the plasma discharge within the SPT-100 stationary plasma thruster was developed to aid in understanding thruster operation. A one dimensional description was used. Non-axial velocities were neglected except for the azimuthal electron velocity. A nominal operating condition of 4.5 mg/s of xenon anode flow was considered with 4.5 Amperes of discharge current, and a peak radial magnetic field strength of 130 Gauss. For these conditions, the calculated results indicated ionization fractions of 0.99 near the thruster exit with a potential drop across the discharge of approximately 250 Volts. Peak calculated electron temperatures were found to be sensitive to the choice of total ionization cross section for ionization of atomic xenon by electron bombardment and ranged from 51 eV to 60 eV. The calculated ionization fraction, potential drop, and electron number density agree favorably with previous experiments. Calculated electron temperatures are higher than previously measured.

Model-independent description of quartet nd scattering at low energies

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

Grinyuk, B.E.; Simenog, I.V.; Sitnichenko, A.I.

1984-02-01

Asymptotic expansions are obtained for the scattering length a/sub 3//sub ///sub 2/ and the effective range r/sub 3//sub ///sub 2/ for the quartet state of three nucleons in the form of series in powers of the two-nucleon triplet effective range r/sub 0t/. This allows a model-independent description of these parameters and of the quartet phase shift of nd scattering in the effective-range approximation. Correlations between the parameters of three- and two-nucleon scattering are proposed and explained; these correlations allow the systematization of numerical calculations of a/sub 3//sub ///sub 2/ and r/sub 3//sub ///sub 2/ for different forms of interaction potentials.more » The influence of the energy dependence of the interaction on a/sub 3//sub ///sub 2/ is also considered.« less

Nonlinear and non-Hermitian optical systems applied to the development of filters and optical sensors

NASA Astrophysics Data System (ADS)

Amaro de Faria Júnior, A. C.

2015-09-01

In this work we present a method of investigation of nonlinear optical beams generated from non-Hermitian optical systems1 . This method can be applied in the development of optical filters and optical sensors to process, analyze and choose the passband of the propagation modes of an optical pulse from an non-Hermitian optical system. Non-Hermitian optical systems can be used to develop optical fiber sensors that suppress certain propagation modes of optical pulses that eventually behave as quantum noise. Such systems are described by the Nonlinear Schrödinger-like Equation with Parity-Time (PT) Symmetric Optical Potentials. There are optical fiber sensors that due to high laser intensity and frequency can produce quantum noise, such as Raman and Brillouin scattering. However, the optical fiber, for example, can be designed so that its geometry suppress certain propagation modes of the beam. We apply some results of non- Hermitian optical systems with PT symmetry to simulate optical lattice by a appropriate potential function, which among other applications, can naturally suppress certain propagation modes of an optical beam propagating through a waveguide. In other words, the optical system is modeled by a potential function in the Nonlinear Schrödinger-like Equation that one relates with the geometric aspects of the wave guides and with the optical beam interacting with the waveguide material. The paper is organized as follows: sections 1 and 2 present a brief description about nonlinear optical systems and non-Hermitian optical systems with PT symmetry. Section 3 presents a description of the dynamics of nonlinear optical pulses propagating through optical networks described by a optical potential non-Hermitian. Sections 4 and 5 present a general description of this non-Hermitian optical systems and how to get them from a more general model. Section 6 presents some conclusions and comment and the final section presents the references. Begin the abstract two lines below author names and addresses.

4D superfield reduction of 5D orbifold SUGRA and heterotic M-theory

NASA Astrophysics Data System (ADS)

Paccetti Correia, Filipe; Schmidt, Michael G.; Tavartkiladze, Zurab

2006-09-01

We present a detailed study of the reduction to 4D of 5D supergravity compactified on the S/Z orbifold. For this purpose we develop and employ a recently proposed N=1 conformal superfield description of the 5D supergravity couplings to Abelian vector and hypermultiplets. In particular, we obtain a unique relation of the "radion" to chiral superfields as in global 5D SUSY and we can embed the universal hypermultiplet into this formalism. In our approach, it is transparent how the superconformal structure of the effective 4D actions is inherited from the one of the original 5D supergravity. We consider both ungauged and gauged 5D supergravities. This includes compactifications in unwarped geometries, generalizations of the supersymmetric Randall-Sundrum (RS) model as well as 5D heterotic M-theory. In the unwarped case, after obtaining the effective Kähler potentials and superpotentials, we demonstrate that the tree-level 4D potentials have flat and/or tachyonic directions. One-loop corrections to the Kähler potential and gaugino condensation are presented as suitable tools for moduli stabilization to be discussed in subsequent work. Turning to the RS-like models, we obtain a master formula for the Kähler potential for an arbitrary number of vector and hyper moduli, which we evaluate exactly for special cases. Finally, we formulate the superfield description of 5D heterotic M-theory and obtain its effective 4D description for the universal ( h=1) case, in the presence of an arbitrary number of bulk 5-branes. We present, as a check of our expressions, time-dependent solutions of 4D heterotic M-theory, which uplift to 5D solutions generalizing the ones recently found in [W. Chen, Z.-W. Chong, G.W. Gibbons, H. Lü, C.N. Pope, Hořava-Witten stability: Eppur si muove, Nucl. Phys. B 732 (2006) 118, hep-th/0502077].

Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

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

Bertolus, Marjorie; Krack, Matthias; Freyss, Michel

Multiscale approaches are developed to build more physically based kinetic and mechanical mesoscale models to enhance the predictive capability of fuel performance codes and increase the efficiency of the development of the safer and more innovative nuclear materials needed in the future. Atomic scale methods, and in particular electronic structure and empirical potential methods, form the basis of this multiscale approach. It is therefore essential to know the accuracy of the results computed at this scale if we want to feed them into higher scale models. We focus here on the assessment of the description of interatomic interactions in uraniummore » dioxide using on the one hand electronic structure methods, in particular in the density functional theory (DFT) framework and on the other hand empirical potential methods. These two types of methods are complementary, the former enabling to get results from a minimal amount of input data and further insight into the electronic and magnetic properties, while the latter are irreplaceable for studies where a large number of atoms needs to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed to higher scale models. We limit ourselves to uranium dioxide.« less

Description of proton radioactivity using the Coulomb and proximity potential model for deformed nuclei

NASA Astrophysics Data System (ADS)

Santhosh, K. P.; Sukumaran, Indu

2017-09-01

Half-life predictions have been performed for the proton emitters with Z >50 in the ground state and isomeric state using the Coulomb and proximity potential model for deformed nuclei (CPPMDN). The agreement of the calculated values with the experimental data made it possible to predict some proton emissions that are not verified experimentally yet. For a comparison, the calculations also are performed using other theoretical models, such as the Gamow-like model of Zdeb et al. [Eur. Phys. J. A 52, 323 (2016), 10.1140/epja/i2016-16323-7], the semiempirical relation of Hatsukawa et al. [Phys. Rev. C 42, 674 (1990), 10.1103/PhysRevC.42.674], and the CPPM of Santhosh et al. [Pramana 58, 611 (2002)], 10.1007/s12043-002-0019-2. The Geiger-Nuttall law, originally observed for α decay, studied for proton radioactivity is found to work well provided it is plotted for the isotopes of a given proton emitter nuclide with the same ℓ value. The universal curve is found to be valid for proton radioactivity also as we obtained a single straight line for all proton emissions irrespective of the parents. Through the analysis of the experimentally measured half-lives of 44 proton emitters, the study revealed that the present systematic study lends support to a unified description for studying α decay, cluster radioactivity, and proton radioactivity.

Community based monitoring: engaging and empowering Alberta ranchers

Treesearch

Michael S. Quinn; Jennifer E. Dubois

2005-01-01

Community based monitoring (CBM), a form of citizen science, is presented as a potential contributor to ecosystem management and sustainable development. A conceptual model for CBM and lessons learned from a Canadian national pilot program, the Canadian Community Monitoring Network, are summarized along with a description of the European university-based “science shop...

Spline Laplacian estimate of EEG potentials over a realistic magnetic resonance-constructed scalp surface model.

PubMed

Babiloni, F; Babiloni, C; Carducci, F; Fattorini, L; Onorati, P; Urbano, A

1996-04-01

This paper presents a realistic Laplacian (RL) estimator based on a tensorial formulation of the surface Laplacian (SL) that uses the 2-D thin plate spline function to obtain a mathematical description of a realistic scalp surface. Because of this tensorial formulation, the RL does not need an orthogonal reference frame placed on the realistic scalp surface. In simulation experiments the RL was estimated with an increasing number of "electrodes" (up to 256) on a mathematical scalp model, the analytic Laplacian being used as a reference. Second and third order spherical spline Laplacian estimates were examined for comparison. Noise of increasing magnitude and spatial frequency was added to the simulated potential distributions. Movement-related potentials and somatosensory evoked potentials sampled with 128 electrodes were used to estimate the RL on a realistically shaped, MR-constructed model of the subject's scalp surface. The RL was also estimated on a mathematical spherical scalp model computed from the real scalp surface. Simulation experiments showed that the performances of the RL estimator were similar to those of the second and third order spherical spline Laplacians. Furthermore, the information content of scalp-recorded potentials was clearly better when the RL estimator computed the SL of the potential on an MR-constructed scalp surface model.

Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

PubMed

Shen, Lin; Yang, Weitao

2016-04-12

We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

Semiempirical models for description of shear modulus in wide ranges of temperatures and pressures of shock compression

NASA Astrophysics Data System (ADS)

El'Kin, V. M.; Mikhailov, V. N.; Mikhailova, T. Yu.

2011-12-01

In this paper, we discuss the potentials of the Steinberg-Cochran-Guinan (SCG) and Burakovsky-Preston (BP) models for the description of the shear-modulus behavior at temperatures and pressures that arise behind the shock-wave front. A modernized variant of the SCG model is suggested, which reduces to the introduction of a free parameter and the representation of the model in the volume-temperature coordinates (( V, T) model). A systematic comparison is performed of all three models of shear modulus with experimental data and data of ab initio calculations for metals such as Al, Be, Cu, K, Na, Mg, Mo, W, and Ta in a wide range of pressures. In addition, for Al, Cu, Mo, W, and Ta there is performed a comparison with the known temperature dependences of the shear modulus and with the results of measurements of the velocities of longitudinal sound behind the shock-wave front. It is shown that in the original form the SCG and BP models give overestimated values of the shear modulus as compared to the data of ab initio calculations and shock-wave experiments. The ( V, T) model, due to the use of a free parameter, makes it possible to optimally describe the totality of experimental and calculated data. The same result is achieved in the case of the BP model after a redefining of its initial parameters. The adequate description of the shear modulus in the range of high intermediate pressures characteristic of the solid-phase states behind the shock-wave front is accompanied in both cases by the violation of the correct asymptotic behavior of the shear modulus at ultrahigh compressions which is originally laid into the SCG and BP models.

Preparation of the Professional Athletic Trainer: A Descriptive Study of Undergraduate and Graduate Degree Programs.

PubMed

Cavallario, Julie M; Van Lunen, Bonnie L

2015-07-01

The examination of the appropriate professional degree for preparation as an athletic trainer is of interest to the profession. Descriptive information concerning universal outcomes is needed to understand the effect of a degree change. To obtain and compare descriptive information related to professional athletic training programs and a potential degree change and to determine if any of these factors contribute to success on existing universal outcome measures. Cross-sectional study. Web-based survey. We contacted 364 program directors; 178 (48.9%; 163 undergraduate, 15 postbaccalaureate) responded. The survey consisted of 46 questions: 45 questions that dealt with 5 themes (institutional demographics [n = 13], program admissions [n = 6], program outcomes [n = 10], program design [n = 9], faculty and staff [n = 7]) and 1 optional question. Descriptive statistics for all programs were calculated. We compared undergraduate and postbaccalaureate programs by examining universal outcome variables. Descriptive statistics demonstrated that 33 programs could not support postbaccalaureate degrees, and a substantial loss of faculty could occur if the degree requirement changed (553 graduate assistants, 642 potentially underqualified instructors). Postbaccalaureate professional programs had higher 2011-2012 first-time Board of Certification (BOC) passing rates (U = 464.5, P = .001), 3-year aggregate first-time BOC passing rates (U = 451.5, P = .001), and employment rates for 2011-2012 graduates employed within athletic training (U = 614.0, P = .01). Linear multiple-regression models demonstrated that program and institution type contributed to the variance of the first-time BOC passing rates and the 3-year aggregate first-time BOC passing rates (P < .05). Students in postbaccalaureate athletic training programs performed better in universal outcome measures. Our data supported the concerns that this transition could result in the loss of some programs and an additional immediate strain on current staff due to potential staffing changes and the loss of graduate assistant positions.

Two-dimensional quasi-neutral description of particles and fields above discrete auroral arcs

NASA Technical Reports Server (NTRS)

Newman, A. L.; Chiu, Y. T.; Cornwall, J. M.

1986-01-01

Models are presented for particle distributions, electric fields and currents in an adiabatic treatment of auroral electrostatic potential distributions in order to describe the quiet-time evening auroral arcs featuring both upward and return currents. The models are consistent with current continuity and charge balance requirements for particle populations controlled by adiabatic invariants and quasi-neutrality in the magnetosphere. The effective energy of the cool electron population is demonstrated to have a significant effect on the latitudinal breadth of the auroral electrostatic potential structure and the extent of the penetration of the accelerating potential into the ionosphere. Another finding is that the energy of any parallel potential drop in the lowest few thousand kilometers of the field line is of the same order of magnitude as the thermal energy of the cool electrons. Additional predictions include density cavities along field lines that support large potential drops, and density enhancements along field lines at the edge of an inverted V with a small potential drop.

Estimation of M 1 scissors mode strength for deformed nuclei in the medium- to heavy-mass region by statistical Hauser-Feshbach model calculations

DOE PAGES

Mumpower, Matthew Ryan; Kawano, Toshihiko; Ullmann, John Leonard; ...

2017-08-17

Radiative neutron capture is an important nuclear reaction whose accurate description is needed for many applications ranging from nuclear technology to nuclear astrophysics. The description of such a process relies on the Hauser-Feshbach theory which requires the nuclear optical potential, level density, and γ-strength function as model inputs. It has recently been suggested that the M1 scissors mode may explain discrepancies between theoretical calculations and evaluated data. We explore statistical model calculations with the strength of the M1 scissors mode estimated to be dependent on the nuclear deformation of the compound system. We show that the form of the M1more » scissors mode improves the theoretical description of evaluated data and the match to experiment in both the fission product and actinide regions. Since the scissors mode occurs in the range of a few keV to a few MeV, it may also impact the neutron capture cross sections of neutron-rich nuclei that participate in the rapid neutron capture process of nucleosynthesis. As a result, we comment on the possible impact to nucleosynthesis by evaluating neutron capture rates for neutron-rich nuclei with the M1 scissors mode active.« less

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

NASA Astrophysics Data System (ADS)

Dufal, Simon; Lafitte, Thomas; Haslam, Andrew J.; Galindo, Amparo; Clark, Gary N. I.; Vega, Carlos; Jackson, George

2015-05-01

An accurate representation of molecular association is a vital ingredient of advanced equations of state (EOSs), providing a description of thermodynamic properties of complex fluids where hydrogen bonding plays an important role. The combination of the first-order thermodynamic perturbation theory (TPT1) of Wertheim for associating systems with an accurate description of the structural and thermodynamic properties of the monomer fluid forms the basis of the statistical associating fluid theory (SAFT) family of EOSs. The contribution of association to the free energy in SAFT and related EOSs is very sensitive to the nature of intermolecular potential used to describe the monomers and, crucially, to the accuracy of the representation of the thermodynamic and structural properties. Here we develop an accurate description of the association contribution for use within the recently developed SAFT-VR Mie framework for chain molecules formed from segments interacting through a Mie potential [T. Lafitte, A. Apostolakou, C. Avendaño, A, Galindo, C. S. Adjiman, E. A. Müller, and G. Jackson, J. Chem. Phys. 139, 154504 (2013)]. As the Mie interaction represents a soft-core potential model, a method similar to that adopted for the Lennard-Jones potential [E. A. Müller and K. E. Gubbins, Ind. Eng. Chem. Res. 34, 3662 (1995)] is employed to describe the association contribution to the Helmholtz free energy. The radial distribution function (RDF) of the Mie fluid (which is required for the evaluation of the integral at the heart of the association term) is determined for a broad range of thermodynamic conditions (temperatures and densities) using the reference hyper-netted chain (RHNC) integral-equation theory. The numerical data for the association kernel of Mie fluids with different association geometries are then correlated for a range of thermodynamic states to obtain a general expression for the association contribution which can be applied for varying values of the Mie repulsive exponent. The resulting SAFT-VR Mie EOS allows for a much improved description of the vapour-liquid equilibria and single-phase properties of associating fluids such as water, methanol, ammonia, hydrogen sulphide, and their mixtures. A comparison is also made between the theoretical predictions of the degree of association for water and the extent of hydrogen bonding obtained from molecular simulations of the SPC/E and TIP4P/2005 atomistic models.

Fluid-gravity model for the chiral magnetic effect.

PubMed

Kalaydzhyan, Tigran; Kirsch, Ingo

2011-05-27

We consider the STU model as a gravity dual of a strongly coupled plasma with multiple anomalous U(1) currents. In the bulk we add additional background gauge fields to include the effects of external electric and magnetic fields on the plasma. Reducing the number of chemical potentials in the STU model to two and interpreting them as quark and chiral chemical potential, we obtain a holographic description of the chiral magnetic and chiral vortical effects (CME and CVE) in relativistic heavy-ion collisions. These effects formally appear as first-order transport coefficients in the electromagnetic current. We compute these coefficients from our model using fluid-gravity duality. We also find analogous effects in the axial-vector current. Finally, we briefly discuss a variant of our model, in which the CME/CVE is realized in the late-time dynamics of an expanding plasma. © 2011 American Physical Society

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions.

PubMed

Paesani, Francesco

2016-09-20

The central role played by water in fundamental processes relevant to different disciplines, including chemistry, physics, biology, materials science, geology, and climate research, cannot be overemphasized. It is thus not surprising that, since the pioneering work by Stillinger and Rahman, many theoretical and computational studies have attempted to develop a microscopic description of the unique properties of water under different thermodynamic conditions. Consequently, numerous molecular models based on either molecular mechanics or ab initio approaches have been proposed over the years. However, despite continued progress, the correct prediction of the properties of water from small gas-phase clusters to the liquid phase and ice through a single molecular model remains challenging. To large extent, this is due to the difficulties encountered in the accurate modeling of the underlying hydrogen-bond network in which both number and strength of the hydrogen bonds vary continuously as a result of a subtle interplay between energetic, entropic, and nuclear quantum effects. In the past decade, the development of efficient algorithms for correlated electronic structure calculations of small molecular complexes, accompanied by tremendous progress in the analytical representation of multidimensional potential energy surfaces, opened the doors to the design of highly accurate potential energy functions built upon rigorous representations of the many-body expansion (MBE) of the interaction energies. This Account provides a critical overview of the performance of the MB-pol many-body potential energy function through a systematic analysis of energetic, structural, thermodynamic, and dynamical properties as well as of vibrational spectra of water from the gas to the condensed phase. It is shown that MB-pol achieves unprecedented accuracy across all phases of water through a quantitative description of each individual term of the MBE, with a physically correct representation of both short- and long-range many-body contributions. Comparisons with experimental data probing different regions of the water potential energy surface from clusters to bulk demonstrate that MB-pol represents a major step toward the long-sought-after "universal model" capable of accurately describing the molecular properties of water under different conditions and in different environments. Along this path, future challenges include the extension of the many-body scheme adopted by MB-pol to the description of generic solutes as well as the integration of MB-pol in an efficient theoretical and computational framework to model acid-base reactions in aqueous environments. In this context, given the nontraditional form of the MB-pol energy and force expressions, synergistic efforts by theoretical/computational chemists/physicists and computer scientists will be critical for the development of high-performance software for many-body molecular dynamics simulations.

The Effect of Descriptive Norms on Pregaming Frequency: Tests of Five Moderators.

PubMed

Merrill, Jennifer E; Kenney, Shannon R; Carey, Kate B

2016-07-02

Pregaming is highly prevalent on college campuses and associated with heightened levels of intoxication and risk of alcohol consequences. However, research examining the correlates of pregaming behavior is limited. Descriptive norms (i.e., perceptions about the prevalence or frequency of a behavior) are reliable and comparatively strong predictors of general drinking behavior, with recent evidence indicating that they are also associated with pregaming. We tested the hypothesis that higher descriptive norms for pregaming frequency would be associated with personal pregaming frequency. We also tested whether this effect would be stronger in the context of several theory-based moderators: female gender, higher injunctive norms (i.e., perceptions of others' attitudes toward a particular behavior), a more positive attitude toward pregaming, a stronger sense of identification with the drinking habits of other students, and stronger social comparison tendencies. College student drinkers (N = 198, 63% female) participated in an online survey assessing frequency of pregaming, descriptive norms, and hypothesized moderators. A multiple regression model revealed that higher descriptive norms, a more positive attitude toward pregaming, and stronger peer identification were significantly associated with greater pregaming frequency among drinkers. However, no moderators of the association between descriptive norms and pregaming frequency were observed. Descriptive norms are robust predictors of pregaming behavior, for both genders and across levels of several potential moderators. Future research seeking to understand pregaming behavior should consider descriptive norms, as well as personal attitudes and identification with student peers, as targets of interventions designed to reduce pregaming.

Developing the DESCARTE Model: The Design of Case Study Research in Health Care.

PubMed

Carolan, Clare M; Forbat, Liz; Smith, Annetta

2016-04-01

Case study is a long-established research tradition which predates the recent surge in mixed-methods research. Although a myriad of nuanced definitions of case study exist, seminal case study authors agree that the use of multiple data sources typify this research approach. The expansive case study literature demonstrates a lack of clarity and guidance in designing and reporting this approach to research. Informed by two reviews of the current health care literature, we posit that methodological description in case studies principally focuses on description of case study typology, which impedes the construction of methodologically clear and rigorous case studies. We draw from the case study and mixed-methods literature to develop the DESCARTE model as an innovative approach to the design, conduct, and reporting of case studies in health care. We examine how case study fits within the overall enterprise of qualitatively driven mixed-methods research, and the potential strengths of the model are considered. © The Author(s) 2015.

Competency model for the project managers of technical projects

NASA Astrophysics Data System (ADS)

Duncan, William R.

1992-05-01

Traditional job description techniques were developed to support compensation decisions for hourly wage earners in a manufacturing environment. Their resultant focus on activities performed on the job works well in this environment where the ability to perform the activity adequately is objectively verifiable by testing and observation. Although many organizations have adapted these techniques for salaried employees and service environments, the focus on activities performed has never been satisfactory. For example, stating that a project manager `prepares regular project status reports' tells us little about what to look for in a potential project manager or how to determine if a practicing project manager is ready for additional responsibilities. The concept of a `competency model' has been developed within the last decade to address this shortcoming. Competency models focus on what skills are needed to perform the tasks defined by the job description. For example, a project manager must be able to communicate well both orally and in writing in order to `prepare regular project status reports.'

Effect of Morphologic Features of Neurons on the Extracellular Electric Potential: A Simulation Study Using Cable Theory and Electro-Quasi-Static Equations.

PubMed

Bestel, R; Appali, R; van Rienen, U; Thielemann, C

2017-11-01

Microelectrode arrays serve as an indispensable tool in electro-physiological research to study the electrical activity of neural cells, enabling measurements of single cell as well as network communication analysis. Recent experimental studies have reported that the neuronal geometry has an influence on electrical signaling and extracellular recordings. However, the corresponding mechanisms are not yet fully understood and require further investigation. Allowing systematic parameter studies, computational modeling provides the opportunity to examine the underlying effects that influence extracellular potentials. In this letter, we present an in silico single cell model to analyze the effect of geometrical variability on the extracellular electric potentials. We describe finite element models of a single neuron with varying geometric complexity in three-dimensional space. The electric potential generation of the neuron is modeled using Hodgkin-Huxley equations. The signal propagation is described with electro-quasi-static equations, and results are compared with corresponding cable equation descriptions. Our results show that both the geometric dimensions and the distribution of ion channels of a neuron are critical factors that significantly influence both the amplitude and shape of extracellular potentials.

Heavy quarkonia in a potential model: binding energy, decay width, and survival probability

NASA Astrophysics Data System (ADS)

Srivastava, P. K.; Chaturvedi, O. S. K.; Thakur, Lata

2018-06-01

Recently a lot of progress has been made in deriving the heavy quark potential within a QCD medium. In this article we have considered heavy quarkonium in a hot quark gluon plasma phase. The heavy-quark potential has been modeled properly for short as well as long distances. The potential at long distances is modeled as a QCD string which is screened at the same scale as the Coulomb field. We have numerically solved the 1+1-dimensional Schrodinger equation for this potential and obtained the eigen wavefunction and binding energy for the 1 S and 2 S states of charmonium and bottomonium. Further, we have calculated the decay width and dissociation temperature of quarkonium states in the QCD plasma. Finally, we have used our recently proposed unified model with these new values of decay widths to calculate the survival probability of the various quarkonium states with respect to centrality at relativistic heavy ion collider and large hadron collider energies. This study provides a unified, consistent and comprehensive description of spectroscopic properties of various quarkonium states at finite temperatures along with their nuclear modification factor at different collision energies.

Exploring model based engineering for large telescopes: getting started with descriptive models

NASA Astrophysics Data System (ADS)

Karban, R.; Zamparelli, M.; Bauvir, B.; Koehler, B.; Noethe, L.; Balestra, A.

2008-07-01

Large telescopes pose a continuous challenge to systems engineering due to their complexity in terms of requirements, operational modes, long duty lifetime, interfaces and number of components. A multitude of decisions must be taken throughout the life cycle of a new system, and a prime means of coping with complexity and uncertainty is using models as one decision aid. The potential of descriptive models based on the OMG Systems Modeling Language (OMG SysMLTM) is examined in different areas: building a comprehensive model serves as the basis for subsequent activities of soliciting and review for requirements, analysis and design alike. Furthermore a model is an effective communication instrument against misinterpretation pitfalls which are typical of cross disciplinary activities when using natural language only or free-format diagrams. Modeling the essential characteristics of the system, like interfaces, system structure and its behavior, are important system level issues which are addressed. Also shown is how to use a model as an analysis tool to describe the relationships among disturbances, opto-mechanical effects and control decisions and to refine the control use cases. Considerations on the scalability of the model structure and organization, its impact on the development process, the relation to document-centric structures, style and usage guidelines and the required tool chain are presented.

Comparison Study of Three Different Image Reconstruction Algorithms for MAT-MI

PubMed Central

Xia, Rongmin; Li, Xu

2010-01-01

We report a theoretical study on magnetoacoustic tomography with magnetic induction (MAT-MI). According to the description of signal generation mechanism using Green’s function, the acoustic dipole model was proposed to describe acoustic source excited by the Lorentz force. Using Green’s function, three kinds of reconstruction algorithms based on different models of acoustic source (potential energy, vectored acoustic pressure, and divergence of Lorenz force) are deduced and compared, and corresponding numerical simulations were conducted to compare these three kinds of reconstruction algorithms. The computer simulation results indicate that the potential energy method and vectored pressure method can directly reconstruct the Lorentz force distribution and give a more accurate reconstruction of electrical conductivity. PMID:19846363

Estimating the Effects of the Terminal Area Productivity Program

NASA Technical Reports Server (NTRS)

Lee, David A.; Kostiuk, Peter F.; Hemm, Robert V., Jr.; Wingrove, Earl R., III; Shapiro, Gerald

1997-01-01

The report describes methods and results of an analysis of the technical and economic benefits of the systems to be developed in the NASA Terminal Area Productivity (TAP) program. A runway capacity model using parameters that reflect the potential impact of the TAP technologies is described. The runway capacity model feeds airport specific models which are also described. The capacity estimates are used with a queuing model to calculate aircraft delays, and TAP benefits are determined by calculating the savings due to reduced delays. The report includes benefit estimates for Boston Logan and Detroit Wayne County airports. An appendix includes a description and listing of the runway capacity model.

Multiscale Simulations of Reactive Transport

NASA Astrophysics Data System (ADS)

Tartakovsky, D. M.; Bakarji, J.

2014-12-01

Discrete, particle-based simulations offer distinct advantages when modeling solute transport and chemical reactions. For example, Brownian motion is often used to model diffusion in complex pore networks, and Gillespie-type algorithms allow one to handle multicomponent chemical reactions with uncertain reaction pathways. Yet such models can be computationally more intensive than their continuum-scale counterparts, e.g., advection-dispersion-reaction equations. Combining the discrete and continuum models has a potential to resolve the quantity of interest with a required degree of physicochemical granularity at acceptable computational cost. We present computational examples of such "hybrid models" and discuss the challenges associated with coupling these two levels of description.

Description of plastic deformation of structural materials in triaxial loading

NASA Astrophysics Data System (ADS)

Lagzdins, A.; Zilaucs, A.

2008-03-01

A model of nonassociated plasticity is put forward for initially isotropic materials deforming with residual changes in volume under the action of triaxial normal stresses. The model is based on novel plastic loading and plastic potential functions, which define closed, convex, every where smooth surfaces in the 6D space of symmetric second-rank stress tensors. By way of example, the plastic deformation of a cylindrical concrete specimen wrapped with a CFRP tape and loaded in axial compression is described.

Nonrotational states in isotonic chains of heavy nuclei

NASA Astrophysics Data System (ADS)

Adamian, G. G.; Malov, L. A.; Antonenko, N. V.; Jolos, R. V.

2018-03-01

The ground-state deformations of heavy nuclei are explored with the microscopic-macroscopic approach using the single-particle Woods-Saxon potential of the quasiparticle-phonon model. The calculations of the energies of low-lying nonrotational states take into account the residual pairing and phonon-quasiparticle interactions. The spectra of these states are presented for the N =147 -161 isotones. The sensitivity of the calculated results to the parameters of the model is studied. A rather good description of the available experimental data is demonstrated.

Atmospheric Effects for Ground Target Signature Modeling. 3. Discussion and Application of the ASL Scattering Model

DTIC Science & Technology

1975-03-01

Veazey , "An Integrated Error Description of Active and Passive Balloon Tracking Systems," ECOM-5500, June 1973. 18. Doll, Barry, "The Potential Use...Effect of Viewing Angle on the Ground Resolution of Satellite-Borne Sensors," ECOM-5502, July 1973. 20. Miller, Walter B., and Donald R. Veazey ...60. Miller, Walter B., and Donald R. Veazey , "On Increasing Vertical Efficiency of a Passive Balloon Tracking Device by Optimal Choice of

System modeling with the DISC framework: evidence from safety-critical domains.

PubMed

Reiman, Teemu; Pietikäinen, Elina; Oedewald, Pia; Gotcheva, Nadezhda

2012-01-01

The objective of this paper is to illustrate the development and application of the Design for Integrated Safety Culture (DISC) framework for system modeling by evaluating organizational potential for safety in nuclear and healthcare domains. The DISC framework includes criteria for good safety culture and a description of functions that the organization needs to implement in order to orient the organization toward the criteria. Three case studies will be used to illustrate the utilization of the DISC framework in practice.

Differential geometry-based solvation and electrolyte transport models for biomolecular modeling: a review

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

Wei, Guowei; Baker, Nathan A.

2016-11-11

This chapter reviews the differential geometry-based solvation and electrolyte transport for biomolecular solvation that have been developed over the past decade. A key component of these methods is the differential geometry of surfaces theory, as applied to the solvent-solute boundary. In these approaches, the solvent-solute boundary is determined by a variational principle that determines the major physical observables of interest, for example, biomolecular surface area, enclosed volume, electrostatic potential, ion density, electron density, etc. Recently, differential geometry theory has been used to define the surfaces that separate the microscopic (solute) domains for biomolecules from the macroscopic (solvent) domains. In thesemore » approaches, the microscopic domains are modeled with atomistic or quantum mechanical descriptions, while continuum mechanics models (including fluid mechanics, elastic mechanics, and continuum electrostatics) are applied to the macroscopic domains. This multiphysics description is integrated through an energy functional formalism and the resulting Euler-Lagrange equation is employed to derive a variety of governing partial differential equations for different solvation and transport processes; e.g., the Laplace-Beltrami equation for the solvent-solute interface, Poisson or Poisson-Boltzmann equations for electrostatic potentials, the Nernst-Planck equation for ion densities, and the Kohn-Sham equation for solute electron density. Extensive validation of these models has been carried out over hundreds of molecules, including proteins and ion channels, and the experimental data have been compared in terms of solvation energies, voltage-current curves, and density distributions. We also propose a new quantum model for electrolyte transport.« less

Finite element modeling and analysis of tires

NASA Technical Reports Server (NTRS)

Noor, A. K.; Andersen, C. M.

1983-01-01

Predicting the response of tires under various loading conditions using finite element technology is addressed. Some of the recent advances in finite element technology which have high potential for application to tire modeling problems are reviewed. The analysis and modeling needs for tires are identified. Reduction methods for large-scale nonlinear analysis, with particular emphasis on treatment of combined loads, displacement-dependent and nonconservative loadings; development of simple and efficient mixed finite element models for shell analysis, identification of equivalent mixed and purely displacement models, and determination of the advantages of using mixed models; and effective computational models for large-rotation nonlinear problems, based on a total Lagrangian description of the deformation are included.

Eigensolutions, Shannon entropy and information energy for modified Tietz-Hua potential

NASA Astrophysics Data System (ADS)

Onate, C. A.; Onyeaju, M. C.; Ituen, E. E.; Ikot, A. N.; Ebomwonyi, O.; Okoro, J. O.; Dopamu, K. O.

2018-04-01

The Tietz-Hua potential is modified by the inclusion of De ( {{Ch - 1}/{1 - C_{h e^{{ - bh ( {r - re } )}} }}} )be^{{ - bh ( {r - re } )}} term to the Tietz-Hua potential model since a potential of such type is very good in the description and vibrational energy levels for diatomic molecules. The energy eigenvalues and the corresponding eigenfunctions are explicitly obtained using the methodology of parametric Nikiforov-Uvarov. By putting the potential parameter b = 0, in the modified Tietz-Hua potential quickly reduces to the Tietz-Hua potential. To show more applications of our work, we have computed the Shannon entropy and Information energy under the modified Tietz-Hua potential. However, the computation of the Shannon entropy and Information energy is an extension of the work of Falaye et al., who computed only the Fisher information under Tietz-Hua potential.

New systematic methodology for incorporating dynamic heat transfer modelling in multi-phase biochemical reactors.

PubMed

Fernández-Arévalo, T; Lizarralde, I; Grau, P; Ayesa, E

2014-09-01

This paper presents a new modelling methodology for dynamically predicting the heat produced or consumed in the transformations of any biological reactor using Hess's law. Starting from a complete description of model components stoichiometry and formation enthalpies, the proposed modelling methodology has integrated successfully the simultaneous calculation of both the conventional mass balances and the enthalpy change of reaction in an expandable multi-phase matrix structure, which facilitates a detailed prediction of the main heat fluxes in the biochemical reactors. The methodology has been implemented in a plant-wide modelling methodology in order to facilitate the dynamic description of mass and heat throughout the plant. After validation with literature data, as illustrative examples of the capability of the methodology, two case studies have been described. In the first one, a predenitrification-nitrification dynamic process has been analysed, with the aim of demonstrating the easy integration of the methodology in any system. In the second case study, the simulation of a thermal model for an ATAD has shown the potential of the proposed methodology for analysing the effect of ventilation and influent characterization. Copyright © 2014 Elsevier Ltd. All rights reserved.

A mathematical function for the description of nutrient-response curve

PubMed Central

Ahmadi, Hamed

2017-01-01

Several mathematical equations have been proposed to modeling nutrient-response curve for animal and human justified on the goodness of fit and/or on the biological mechanism. In this paper, a functional form of a generalized quantitative model based on Rayleigh distribution principle for description of nutrient-response phenomena is derived. The three parameters governing the curve a) has biological interpretation, b) may be used to calculate reliable estimates of nutrient response relationships, and c) provide the basis for deriving relationships between nutrient and physiological responses. The new function was successfully applied to fit the nutritional data obtained from 6 experiments including a wide range of nutrients and responses. An evaluation and comparison were also done based simulated data sets to check the suitability of new model and four-parameter logistic model for describing nutrient responses. This study indicates the usefulness and wide applicability of the new introduced, simple and flexible model when applied as a quantitative approach to characterizing nutrient-response curve. This new mathematical way to describe nutritional-response data, with some useful biological interpretations, has potential to be used as an alternative approach in modeling nutritional responses curve to estimate nutrient efficiency and requirements. PMID:29161271

Canadian experiences in development of critical loads for sulphur and nitrogen

Treesearch

Shaun Watmough; Julian Aherne; Paul Arp; Ian DeMerchant; Rock Ouimet

2006-01-01

Critical loads are a broad-scale modelling approach designed to assess the potential risk of pollutants to ecosystems. A description of the methodology for estimating critical loads (sulphur and nitrogen) for acid deposition (CL(A)) for upland forests in eastern Canada is presented, using a case study in central Ontario. In eastern Canada, CL(A) have been calculated...

Modeling science: Supporting a more authentic epistemology of science

NASA Astrophysics Data System (ADS)

Svoboda, Julia Marie

In this dissertation I argue that model-based inquiry has the potential to create experiences for students to consider how scientific knowledge is generated and evaluated - that is, for students to consider the epistemology of science. I also argue that such epistemically rich experiences can lead to shifts in students' conceptions of the nature of scientific knowledge. The context of this work is a yearlong biological modeling traineeship for undergraduate mathematics and biology majors called Collaborative Learning at the Interface of Mathematics and Biology (CLIMB). I used an ethnographically-based approach to collect detailed field notes, video, documents and interviews with faculty and students in CLIMB. The resulting dataset provides a rich description of the CLIMB program as well as students experiences in this program. Analysis of the CLIMB curriculum revealed that the degree to which students were treated as independent scholars and challenged with authentic problems influenced the productivity of their activity. A more detailed analysis of the nature of modeling tasks revealed that only when models were at the center of their activity did students have opportunities to consider epistemic themes relating to how knowledge is created and critiqued in science. Finally, a case study that followed a single student described how rich epistemically rich experiences with modeling have the potential to shift the ways in which students conceive of scientific knowledge and practice. It also provided evidence that supports the theory that students have complex multidimensional epistemic ecologies as opposed to static views about science. As a whole, this dissertation provides a rich description of how model-based inquiry can support learning about the epistemology of science and suggests that scientific modeling should have a more central role in science education.

Oscillatory wake potential with exchange-correlation in plasmas

NASA Astrophysics Data System (ADS)

Khan, Arroj A.; Zeba, I.; Jamil, M.; Asif, M.

2017-12-01

The oscillatory wake potential of a moving test charge is studied in quantum dusty plasmas. The plasma system consisting of electrons, ions and negatively charged dust species is embedded in an ambient magnetic field. The modified equation of dispersion is derived using a Quantum Hydrodynamic Model for magnetized plasmas. The quantum effects are inculcated through Fermi degenerate pressure, the tunneling effect and exchange-correlation effects. The study of oscillatory wake is important to know the existence of silence zones in space and astrophysical objects as well as for crystal formation. The graphical description of the potential depicts the significance of the exchange and correlation effects arising through spin and other variables on the wake potential.

REGIONAL-SCALE ATMOSPHERIC MERCURY MODELING

EPA Science Inventory

This PowerPoint presentation gives a short synopsis of the state of the science of atmospheric mercury modeling, including a description of recent publications of model codes by EPA, a description of a recent mercury model intercomparison study, and a description of a synthesis p...

Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials

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

Gottwald, Fabian; Ivanov, Sergei D., E-mail: sergei.ivanov@uni-rostock.de; Kühn, Oliver

2016-04-28

The Caldeira-Leggett (CL) model, which describes a system bi-linearly coupled to a harmonic bath, has enjoyed popularity in condensed phase spectroscopy owing to its utmost simplicity. However, the applicability of the model to cases with anharmonic system potentials, as it is required for the description of realistic systems in solution, is questionable due to the presence of the invertibility problem [F. Gottwald et al., J. Phys. Chem. Lett. 6, 2722 (2015)] unless the system itself resembles the CL model form. This might well be the case at surfaces or in the solid regime, which we here confirm for a particularmore » example of an iodine molecule in the atomic argon environment under high pressure. For this purpose we extend the recently proposed Fourier method for parameterizing linear generalized Langevin dynamics [F. Gottwald et al., J. Chem. Phys. 142, 244110 (2015)] to the non-linear case based on the CL model and perform an extensive error analysis. In order to judge on the applicability of this model in advance, we give practical empirical criteria and discuss the effect of the potential renormalization term. The obtained results provide evidence that the CL model can be used for describing a potentially broad class of systems.« less

New description of gradual substitution of graft by bone tissue including biomechanical and structural effects, nutrients supply and consumption

NASA Astrophysics Data System (ADS)

Lu, Yanfei; Lekszycki, Tomasz

2018-03-01

A new description of graft substitution by bone tissue is proposed in this work. The studied domain is considered as a continuum model consisting of a mixture of the bone tissue and the graft material. Densities of both components evolve in time as a result of cellular activity and biodegradation. The proposed model focuses on the interaction between the bone cell activity, mechanical stimuli, nutrients supply and scaffold microstructure. Different combinations of degradation rate and stiffness of the graft material were examined by numerical simulation. It follows from the calculations that the degradation rate of the scaffold should be tuned to the synthesis/resorption rate of the tissue, which are dependent among the others on scaffold porosity changes. Simulation results imply potential criteria to choose proper bone substitute material in consideration of degradation rate, initial porosity and mechanical characteristics.

LANDPLANER (LANDscape, Plants, LANdslide and ERosion): a model to describe the dynamic response of slopes (or basins) under different changing scenarios

NASA Astrophysics Data System (ADS)

Rossi, Mauro; Torri, Dino; Santi, Elisa; Bacaro, Giovanni; Marchesini, Ivan

2014-05-01

Landslide phenomena and erosion processes are widespread and cause every year extensive damages to the environment and sensible reduction of ecosystem services. These processes are in competition among them, and their complex interaction control the landscapes evolution. Landslide phenomena and erosion processes can be strongly influenced by land use, vegetation, soil characteristics and anthropic actions. Such type of phenomena are mainly model separately using empirical and physically based approaches. The former rely upon the identification of simple empirical laws correlating/relating the occurrence of instability processes to some of their potential causes. The latter are based on physical descriptions of the processes, and depending on the degree of complexity they can integrate different variables characterizing the process and their trigger. Those model often couple an hydrological model with an erosion or a landslide model. The spatial modeling schemas are heterogeneous, but mostly the raster (i.e. matrices of data) or the conceptual (i.e. cascading planes and channels) description of the terrain are used. The two model types are generally designed and applied at different scales. Empirical models, less demanding in terms of input data cannot consider explicitly the real process triggering mechanisms and commonly they are exploited to assess the potential occurrence of instability phenomena over large areas (small scale assessment). Physically-based models are high-demanding in term of input data, difficult to obtain over large areas if not with large uncertainty, and their applicability is often limited to small catchments or single slopes (large scale assessment). More those models, even if physically-based, are simplified description of the instability processes and can neglect significant issues of the real triggering mechanisms. For instance the influence of vegetation has been considered just partially. Although in the literature a variety of model approaches have been proposed to model separately landslide and erosion processes, only few attempts were made to model both jointly, mostly integrating pre-existing models. To overcome this limitation we develop a new model called LANDPLANER (LANDscape, Plants, LANdslide and ERosion), specifically design to describe the dynamic response of slopes (or basins) under different changing scenarios including: (i) changes of meteorological factors, (ii) changes of vegetation or land-use, (iii) and changes of slope morphology. The was applied in different study area in order to check its basic assumptions, and to test its general operability and applicability. Results show a reasonable model behaviors and confirm its easy applicability in real cases.

A Descriptive Genetic Classification for Glaciovolcanoes

NASA Astrophysics Data System (ADS)

Edwards, B. R.; Russell, K.; Porritt, L. A.

2014-12-01

We review the recently published descriptive genetic classification for glaciovolcanoes (Russell et al., Quat Sci Rv, 2014). The new classification uses 'tuya' as a root word for all glaciovolcanic edifices, and with modifiers that make the classification descriptive (e.g., andesitic, lava-dominated, flat topped tuya). Although tuyas can range in composition from basaltic to rhyolitic, many of the characteristics diagnostic of glaciovolcanic environments are largely independent of lava composition (e.g., edifice morphology, columnar jointing patterns, glass distributions, pyroclast shapes). Tuya subtypes are first classified on the basis of variations in edifice-scale morphologies (e.g., conical tuya) then, on the proportions of the essential lithofacies (e.g., tephra-dominated conical tuya), and lastly on magma composition (e.g., basaltic, tephra-dominated, conical tuya). The lithofacies associations within tuyas broadly record the interplay between magmatic and glaciohydraulic conditions extent during the active phases of the eruption, including the dominant style of eruption (e.g., explosive vs. effusive). We present nine distinct, endmember models for glaciovolcanic edifices that simultaneously record changes in eruption conditions (explosive, transitional, effusive) for different general glaciohydraulic conditions (closed/sealed, leaky/partly sealed, open/well-drained). To date we have identified potential examples for 7 of the 9 models. Use of a simplified, descriptive classification scheme for glaciovolcanoes will facilitate communications amongst volcanologists and planetary scientists and the use of tuyas for recovering critical paleo-environmental information, particularly the local glaciohydraulics extent during eruptions.

Modeling Human Exposure to Indoor Contaminants: External Source to Body Tissues.

PubMed

Webster, Eva M; Qian, Hua; Mackay, Donald; Christensen, Rebecca D; Tietjen, Britta; Zaleski, Rosemary

2016-08-16

Information on human indoor exposure is necessary to assess the potential risk to individuals from many chemicals of interest. Dynamic indoor and human physicologically based pharmacokinetic (PBPK) models of the distribution of nonionizing, organic chemical concentrations in indoor environments resulting in delivered tissue doses are developed, described and tested. The Indoor model successfully reproduced independently measured, reported time-dependent air concentrations of chloroform released during showering and of 2-butyoxyethanol following use of a volatile surface cleaner. The Indoor model predictions were also comparable to those from a higher tier consumer model (ConsExpo 4.1) for the surface cleaner scenario. The PBPK model successful reproduced observed chloroform exhaled air concentrations resulting from an inhalation exposure. Fugacity based modeling provided a seamless description of the partitioning, fluxes, accumulation and release of the chemical in indoor media and tissues of the exposed subject. This has the potential to assist in health risk assessments, provided that appropriate physical/chemical property, usage characteristics, and toxicological information are available.

Relationship between specific surface area and the dry end of the water retention curve for soils with varying clay and organic carbon contents

NASA Astrophysics Data System (ADS)

Resurreccion, Augustus C.; Moldrup, Per; Tuller, Markus; Ferré, T. P. A.; Kawamoto, Ken; Komatsu, Toshiko; de Jonge, Lis Wollesen

2011-06-01

Accurate description of the soil water retention curve (SWRC) at low water contents is important for simulating water dynamics and biochemical vadose zone processes in arid environments. Soil water retention data corresponding to matric potentials of less than -10 MPa, where adsorptive forces dominate over capillary forces, have also been used to estimate soil specific surface area (SA). In the present study, the dry end of the SWRC was measured with a chilled-mirror dew point psychrometer for 41 Danish soils covering a wide range of clay (CL) and organic carbon (OC) contents. The 41 soils were classified into four groups on the basis of the Dexter number (n = CL/OC), and the Tuller-Or (TO) general scaling model describing water film thickness at a given matric potential (<-10 MPa) was evaluated. The SA estimated from the dry end of the SWRC (SA_SWRC) was in good agreement with the SA measured with ethylene glycol monoethyl ether (SA_EGME) only for organic soils with n > 10. A strong correlation between the ratio of the two surface area estimates and the Dexter number was observed and applied as an additional scaling function in the TO model to rescale the soil water retention curve at low water contents. However, the TO model still overestimated water film thickness at potentials approaching ovendry condition (about -800 MPa). The semi-log linear Campbell-Shiozawa-Rossi-Nimmo (CSRN) model showed better fits for all investigated soils from -10 to -800 MPa and yielded high correlations with CL and SA. It is therefore recommended to apply the empirical CSRN model for predicting the dry part of the water retention curve (-10 to -800 MPa) from measured soil texture or surface area. Further research should aim to modify the more physically based TO model to obtain better descriptions of the SWRC in the very dry range (-300 to -800 MPa).

A Pearson Effective Potential for Monte Carlo Simulation of Quantum Confinement Effects in nMOSFETs

NASA Astrophysics Data System (ADS)

Jaud, Marie-Anne; Barraud, Sylvain; Saint-Martin, Jérôme; Bournel, Arnaud; Dollfus, Philippe; Jaouen, Hervé

2008-12-01

A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron wave packet, has been used in a Monte-Carlo simulator for bulk, single gate SOI and double-gate SOI devices. In the case of SOI capacitors, the electron density has been computed for a large range of effective field (between 0.1 MV/cm and 1 MV/cm) and for various silicon film thicknesses (between 5 nm and 20 nm). A good agreement with the Schroedinger-Poisson results is obtained both on the total inversion charge and on the electron density profiles. The ability of an Effective Potential approach to accurately reproduce electrostatic quantum confinement effects is clearly demonstrated.

Coupling biology and oceanography in models.

PubMed

Fennel, W; Neumann, T

2001-08-01

The dynamics of marine ecosystems, i.e. the changes of observable chemical-biological quantities in space and time, are driven by biological and physical processes. Predictions of future developments of marine systems need a theoretical framework, i.e. models, solidly based on research and understanding of the different processes involved. The natural way to describe marine systems theoretically seems to be the embedding of chemical-biological models into circulation models. However, while circulation models are relatively advanced the quantitative theoretical description of chemical-biological processes lags behind. This paper discusses some of the approaches and problems in the development of consistent theories and indicates the beneficial potential of the coupling of marine biology and oceanography in models.

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

PubMed

Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin; Madden, Paul A; Simon, Patrice; Salanne, Mathieu

2013-01-17

Supercapacitors based on an ionic liquid electrolyte and graphite or nanoporous carbon electrodes are simulated using molecular dynamics. We compare a simplified electrode model in which a constant, uniform charge is assigned to each carbon atom with a realistic model in which a constant potential is applied between the electrodes (the carbon charges are allowed to fluctuate). We show that the simulations performed with the simplified model do not provide a correct description of the properties of the system. First, the structure of the adsorbed electrolyte is partly modified. Second, dramatic differences are observed for the dynamics of the system during transient regimes. In particular, upon application of a constant applied potential difference, the increase in the temperature, due to the Joule effect, associated with the creation of an electric current across the cell follows Ohm's law, while unphysically high temperatures are rapidly observed when constant charges are assigned to each carbon atom.

A FORTRAN Program for Elastic Scattering of Deuterons with an Optical Model Containing Tensorial Potentials; PROGRAMME FORTRAN POUR LA DIFFUSION ELASTIQUE DE DEUTONS AVEC UN MODELE OPTIQUE CONTENANT DES TERMES TENSORIELS

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

Raynal, J.

1963-01-01

The FORTRAN program 5PM 037 calculates the effective elastic scattering cross section, polarizations, the effective total reaction cross section, and the polarization transfer coefficients for spin-1 particles of low charge and mass incident on a low charge and mass target at medium energy. The number of partial waves can not exceed 38, and calculations for different values of parameters for the optical model used can be made. The effect of tensorial potentials constructed from the distance of the deuteron from the target, and its angular momentum with respect to it, can also be studied. The optical model, necessary data, numericalmore » methods, and description of the problem are discussed. The program is described, and tables of equivalent statements necessary for modifying it are included. (auth)« less

Slug to churn transition analysis using wire-mesh sensor

NASA Astrophysics Data System (ADS)

H. F. Velasco, P.; Ortiz-Vidal, L. E.; Rocha, D. M.; Rodriguez, O. M. H.

2016-06-01

A comparison between some theoretical slug to churn flow-pattern transition models and experimental data is performed. The flow-pattern database considers vertical upward air-water flow at standard temperature and pressure for 50 mm and 32 mm ID pipes. A briefly description of the models and its phenomenology is presented. In general, the performance of the transition models is poor. We found that new experimental studies describing objectively both stable and unstable slug flow-pattern are required. In this sense, the Wire Mesh Sensor (WMS) can assist to that aim. The potential of the WMS is outlined.

Dicke-model simulation via cavity-assisted Raman transitions

NASA Astrophysics Data System (ADS)

Zhang, Zhiqiang; Lee, Chern Hui; Kumar, Ravi; Arnold, K. J.; Masson, Stuart J.; Grimsmo, A. L.; Parkins, A. S.; Barrett, M. D.

2018-04-01

The Dicke model is of fundamental importance in quantum mechanics for understanding the collective behavior of atoms coupled to a single electromagnetic mode. Here, we demonstrate a Dicke-model simulation via cavity-assisted Raman transitions in a configuration using counterpropagating laser beams. The observations indicate that motional effects should be included to fully account for the results. These results are contrary to experiments using single-beam and copropagating configurations. We give a theoretical description that accounts for the beam geometries used in the experiments and indicates the potential role of motional effects. In particular, a model is given that highlights the influence of Doppler broadening on the observed phase-transition thresholds.

A gridded global description of the ionosphere and thermosphere for 1996 - 2000

NASA Astrophysics Data System (ADS)

Ridley, A.; Kihn, E.; Kroehl, H.

The modeling and simulation community has asked for a realistic representation of the near-Earth space environment covering a significant number of years to be used in scientific and engineering applications. The data, data management systems, assimilation techniques, physical models, and computer resources are now available to construct a realistic description of the ionosphere and thermosphere over a 5 year period. DMSP and NOAA POES satellite data and solar emissions were used to compute Hall and Pederson conductances in the ionosphere. Interplanetary magnetic field measurements on the ACE satellite define average electrostatic potential patterns over the northern and southern Polar Regions. These conductances, electric field patterns, and ground-based magnetometer data were input to the Assimilative Mapping of Ionospheric Electrodynamics model to compute the distribution of electric fields and currents in the ionosphere. The Global Thermosphere Ionosphere Model (GITM) used the ionospheric electrodynamic parameters to compute the distribution of particles and fields in the ionosphere and thermosphere. GITM uses a general circulation approach to solve the fundamental equations. Model results offer a unique opportunity to assess the relative importance of different forcing terms under a variety of conditions as well as the accuracies of different estimates of ionospheric electrodynamic parameters.

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

DOE PAGES

Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; ...

2015-07-28

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

Bethe-Salpeter wave functions of ηc(1S, 2S) and ψ(1S, 2S) states: local-potential description of the charmonium system revisited

NASA Astrophysics Data System (ADS)

Nochi, Kazuki; Kawanai, Taichi; Sasaki, Shoichi

2018-03-01

The quark potential models with an energy-independent central potential have been successful for understanding the conventional charmonium states especially below the open charm threshold. As one might consider, however, the interquark potential is in general energy-dependent, and its tendency gets stronger in higher lying states. Confirmation of whether the interquark potential is energy-independent is also important to verify the validity of the quark potential models. In this talk, we examine the energy dependence of the charmonium potential, which can be determined from the Bethe-Salpeter (BS) amplitudes of cc̅ mesons in lattice QCD.We first calculate the BS amplitudes of radially excited charmonium states, the ηc(2S) and ψ(2S) states, using the variational method and then determine both the quark kinetic mass and the charmonium potential within the HAL QCD method. Through a direct comparison of charmonium potentials determined from both the 1S and 2S states, we confirm that neither the central nor spin-spin potential shows visible energy dependence at least up to 2S state.

The Effect of Descriptive Norms on Pregaming Frequency: Tests of Five Moderators

PubMed Central

Merrill, Jennifer E.; Kenney, Shannon R.; Carey, Kate B.

2016-01-01

Background Pregaming is highly prevalent on college campuses and associated with heightened levels of intoxication and risk of alcohol consequences. However, research examining the correlates of pregaming behavior is limited. Descriptive norms (i.e., perceptions about the prevalence or frequency of a behavior) are reliable and comparatively strong predictors of general drinking behavior, with recent evidence indicating that they are also associated with pregaming. Objectives We tested the hypothesis that higher descriptive norms for pregaming frequency would be associated with personal pregaming frequency. We also tested whether this effect would be stronger in the context of several theory-based moderators: female gender, higher injunctive norms (i.e., perceptions of others' attitudes toward a particular behavior), a more positive attitude toward pregaming, a stronger sense of identification with the drinking habits of other students, and stronger social comparison tendencies. Methods College student drinkers (N=198, 63% female) participated in an online survey assessing frequency of pregaming, descriptive norms, and hypothesized moderators. Results A multiple regression model revealed that higher descriptive norms, a more positive attitude toward pregaming, and stronger peer identification were significantly associated with greater pregaming frequency among drinkers. However, no moderators of the association between descriptive norms and pregaming frequency were observed. Conclusions/Importance Descriptive norms are robust predictors of pregaming behavior, for both genders and across levels of several potential moderators. Future research seeking to understand pregaming behavior should consider descriptive norms, as well as personal attitudes and identification with student peers, as targets of interventions designed to reduce pregaming. PMID:27070494

Discovering Their Needs: Southern Rural Women of East India.

PubMed

Wilson-Anderson, Kaye; Lee, Holly; Pinnock, Jessi; Sybrandt, Anne; White, Alissa

2016-01-01

This qualitative, descriptive, phenomenological study explored how southern, rural women in India (N = 14) view health, how they learned about health, and what health education they desired. Health education classes were offered, based on participants' responses. Recommendations are offered for a best practice model that could potentially enhance the efforts of non-Indian nurses desiring to assist impoverished women and families in India.

Predicting the impact of biocorona formation kinetics on interspecies extrapolations of nanoparticle biodistribution modeling.

PubMed

Sahneh, Faryad Darabi; Scoglio, Caterina M; Monteiro-Riviere, Nancy A; Riviere, Jim E

2015-01-01

To assess the impact of biocorona kinetics on expected tissue distribution of nanoparticles (NPs) across species. The potential fate of NPs in vivo is described through a simple and descriptive pharmacokinetic model using rate processes dependent upon basal metabolic rate coupled to dynamics of protein corona. Mismatch of time scales between interspecies allometric scaling and the kinetics of corona formation is potentially a fundamental issue with interspecies extrapolations of NP biodistribution. The impact of corona evolution on NP biodistribution across two species is maximal when corona transition half-life is close to the geometric mean of NP half-lives of the two species. While engineered NPs can successfully reach target cells in rodent models, the results may be different in humans due to the fact that the longer circulation time allows for further biocorona evolution.

Potential energy landscape of TIP4P/2005 water

NASA Astrophysics Data System (ADS)

Handle, Philip H.; Sciortino, Francesco

2018-04-01

We report a numerical study of the statistical properties of the potential energy landscape of TIP4P/2005, one of the most accurate rigid water models. We show that, in the region where equilibrated configurations can be generated, a Gaussian landscape description is able to properly describe the model properties. We also find that the volume dependence of the landscape properties is consistent with the existence of a locus of density maxima in the phase diagram. The landscape-based equation of state accurately reproduces the TIP4P/2005 pressure-vs-volume curves, providing a sound extrapolation of the free-energy at low T. A positive-pressure liquid-liquid critical point is predicted by the resulting free-energy.

Exchange and correlation in positronium-molecule scattering

NASA Astrophysics Data System (ADS)

Fabrikant, I. I.; Wilde, R. S.

2018-05-01

Exchange and correlations play a particularly important role in positronium (Ps) collisions with atoms and molecules, since the static potential for Ps interaction with a neutral system is zero. Theoretical description of both effects is a very challenging task. In the present work we use the free-electron-gas model to describe exchange and correlations in Ps collisions with molecules similar to the approach widely used in the theory of electron-molecule collisions. The results for exchange and correlation energies are presented as functions of the Fermi momentum of the electron gas and the Ps incident energy. Using the Thomas-Fermi model, these functions can be converted into exchange and correlation potentials for Ps interaction with molecules as functions of the distance between the projectile and the target.

Uncertainties of α-particle optical potential assessment around and below the Coulomb barrier

NASA Astrophysics Data System (ADS)

Avrigeanu, V.; Avrigeanu, M.; Mǎnǎilescu, C.

2017-06-01

A competition of the low-energy Coulomb excitation (CE) with the compound nucleus (CN) formation in α-induced reactions below the Coulomb barrier has recently been assumed in order to make possible the description of the latter as well as the α-particle emission by the same optical model (OM) potential. However, we show in the present work that the corresponding partial waves and integration radii provide evidence for the distinct account of the CE cross section and OM total-reaction cross section σR. Thus the largest contribution to CE cross section comes by far from partial waves larger than the ones contributing to the σR values. Finally, effects of statistical model parameters are comparatively discussed.

Accounting for the Decreasing Reaction Potential of Heterogeneous Aquifers in a Stochastic Framework of Aquifer-Scale Reactive Transport

NASA Astrophysics Data System (ADS)

Loschko, Matthias; Wöhling, Thomas; Rudolph, David L.; Cirpka, Olaf A.

2018-01-01

Many groundwater contaminants react with components of the aquifer matrix, causing a depletion of the aquifer's reactivity with time. We discuss conceptual simplifications of reactive transport that allow the implementation of a decreasing reaction potential in reactive-transport simulations in chemically and hydraulically heterogeneous aquifers without relying on a fully explicit description. We replace spatial coordinates by travel-times and use the concept of relative reactivity, which represents the reaction-partner supply from the matrix relative to a reference. Microorganisms facilitating the reactions are not explicitly modeled. Solute mixing is neglected. Streamlines, obtained by particle tracking, are discretized in travel-time increments with variable content of reaction partners in the matrix. As exemplary reactive system, we consider aerobic respiration and denitrification with simplified reaction equations: Dissolved oxygen undergoes conditional zero-order decay, nitrate follows first-order decay, which is inhibited in the presence of dissolved oxygen. Both reactions deplete the bioavailable organic carbon of the matrix, which in turn determines the relative reactivity. These simplifications reduce the computational effort, facilitating stochastic simulations of reactive transport on the aquifer scale. In a one-dimensional test case with a more detailed description of the reactions, we derive a potential relationship between the bioavailable organic-carbon content and the relative reactivity. In a three-dimensional steady-state test case, we use the simplified model to calculate the decreasing denitrification potential of an artificial aquifer over 200 years in an ensemble of 200 members. We demonstrate that the uncertainty in predicting the nitrate breakthrough in a heterogeneous aquifer decreases with increasing scale of observation.

Logic-Based Models for the Analysis of Cell Signaling Networks†

PubMed Central

2010-01-01

Computational models are increasingly used to analyze the operation of complex biochemical networks, including those involved in cell signaling networks. Here we review recent advances in applying logic-based modeling to mammalian cell biology. Logic-based models represent biomolecular networks in a simple and intuitive manner without describing the detailed biochemistry of each interaction. A brief description of several logic-based modeling methods is followed by six case studies that demonstrate biological questions recently addressed using logic-based models and point to potential advances in model formalisms and training procedures that promise to enhance the utility of logic-based methods for studying the relationship between environmental inputs and phenotypic or signaling state outputs of complex signaling networks. PMID:20225868

Real-Time Indoor Scene Description for the Visually Impaired Using Autoencoder Fusion Strategies with Visible Cameras.

PubMed

Malek, Salim; Melgani, Farid; Mekhalfi, Mohamed Lamine; Bazi, Yakoub

2017-11-16

This paper describes three coarse image description strategies, which are meant to promote a rough perception of surrounding objects for visually impaired individuals, with application to indoor spaces. The described algorithms operate on images (grabbed by the user, by means of a chest-mounted camera), and provide in output a list of objects that likely exist in his context across the indoor scene. In this regard, first, different colour, texture, and shape-based feature extractors are generated, followed by a feature learning step by means of AutoEncoder (AE) models. Second, the produced features are fused and fed into a multilabel classifier in order to list the potential objects. The conducted experiments point out that fusing a set of AE-learned features scores higher classification rates with respect to using the features individually. Furthermore, with respect to reference works, our method: (i) yields higher classification accuracies, and (ii) runs (at least four times) faster, which enables a potential full real-time application.

A Brief Description of the Kokkos implementation of the SNAP potential in ExaMiniMD.

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

Thompson, Aidan P.; Trott, Christian Robert

2017-11-01

Within the EXAALT project, the SNAP [1] approach is being used to develop high accuracy potentials for use in large-scale long-time molecular dynamics simulations of materials behavior. In particular, we have developed a new SNAP potential that is suitable for describing the interplay between helium atoms and vacancies in high-temperature tungsten[2]. This model is now being used to study plasma-surface interactions in nuclear fusion reactors for energy production. The high-accuracy of SNAP potentials comes at the price of increased computational cost per atom and increased computational complexity. The increased cost is mitigated by improvements in strong scaling that can bemore » achieved using advanced algorithms [3].« less

Metabolism and disposition of [14C]-methylcyclosiloxanes in rats.

PubMed

Domoradzki, Jeanne Y; Sushynski, Christopher M; Sushynski, Jacob M; McNett, Debra A; Van Landingham, Cynthia; Plotzke, Kathleen P

2017-10-20

Octamethylcyclotetrasiloxane (D 4 ) and decamethylcyclopentasiloxane (D 5 ) are low molecular weight cyclic volatile methyl siloxanes (cVMSs) primarily used as intermediates or monomers in the production of high molecular weight silicone polymers. The use of D 4 as a direct ingredient in personal care products has declined significantly over the past 20 years, although it may be present as a residual impurity in a variety of consumer products. D 5 is still used as an intentional ingredient in cosmetics, consumer products and in dry cleaning. Persons who may be exposed include occupational exposure for workers, and potential inhalation or dermal exposure for consumers and the general public. Because of the diverse use, especially of D 5 , and the potential for human exposure, a comprehensive program was undertaken to understand the kinetics, metabolism, enzyme induction and toxicity of D 4 and D 5 in rats following relevant routes of exposure. Physiologically based pharmacokinetic (PBPK) models utilizing these studies have been reported for D 4 and D 5 in the rat and human following dermal and inhalation exposures, with the oral uptake component of the model being limited in its description. Data from high dose oral studies in corn oil and simethicone vehicles and neat were used in the D 4 /D 5 harmonized PBPK model development. It was uncertain if the inability to adequately describe the oral uptake was due to unrealistic high doses or unique aspects of the chemistry of D 4 /D 5. Low dose studies were used to provide data to refine the description of oral uptake in the model by exploring the dose dependency and the impact of a more realistic food-like vehicle. Absorption, distribution, metabolism and elimination (ADME) of D 4 and D 5 was determined following a single low oral gavage dose of 14 C-D 4 and 14 C-D 5 at 30 and 100mg/kg body weight (bw), respectively, in a rodent liquid diet. Comparison of the low vs. high dose oral gavage administration of D 4 and D 5 demonstrated dose-dependent kinetic behavior. Data and modeling results suggest differences in metabolism between low and high dose administration indicating high dose administration results in or approaches non-linear saturated metabolism. These low dose data sets were used to refine the D 4 /D 5 multi-route harmonized PBPK model to allow for a better description of the disposition and toxicokinetics of D 4 /D 5 following oral exposure. With a refined oral uptake description, the model could be used in risk assessment to better define the internal dose of D 4 and D 5 following exposure to D 4 and D 5 via multiple routes. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Complementary biomarker-based methods for characterising Arctic sea ice conditions: A case study comparison between multivariate analysis and the PIP25 index

NASA Astrophysics Data System (ADS)

Köseoğlu, Denizcan; Belt, Simon T.; Smik, Lukas; Yao, Haoyi; Panieri, Giuliana; Knies, Jochen

2018-02-01

The discovery of IP25 as a qualitative biomarker proxy for Arctic sea ice and subsequent introduction of the so-called PIP25 index for semi-quantitative descriptions of sea ice conditions has significantly advanced our understanding of long-term paleo Arctic sea ice conditions over the past decade. We investigated the potential for classification tree (CT) models to provide a further approach to paleo Arctic sea ice reconstruction through analysis of a suite of highly branched isoprenoid (HBI) biomarkers in ca. 200 surface sediments from the Barents Sea. Four CT models constructed using different HBI assemblages revealed IP25 and an HBI triene as the most appropriate classifiers of sea ice conditions, achieving a >90% cross-validated classification rate. Additionally, lower model performance for locations in the Marginal Ice Zone (MIZ) highlighted difficulties in characterisation of this climatically-sensitive region. CT model classification and semi-quantitative PIP25-derived estimates of spring sea ice concentration (SpSIC) for four downcore records from the region were consistent, although agreement between proxy and satellite/observational records was weaker for a core from the west Svalbard margin, likely due to the highly variable sea ice conditions. The automatic selection of appropriate biomarkers for description of sea ice conditions, quantitative model assessment, and insensitivity to the c-factor used in the calculation of the PIP25 index are key attributes of the CT approach, and we provide an initial comparative assessment between these potentially complementary methods. The CT model should be capable of generating longer-term temporal shifts in sea ice conditions for the climatically sensitive Barents Sea.

Implications of movement for species distribution models - Rethinking environmental data tools.

PubMed

Bruneel, Stijn; Gobeyn, Sacha; Verhelst, Pieterjan; Reubens, Jan; Moens, Tom; Goethals, Peter

2018-07-01

Movement is considered an essential process in shaping the distributions of species. Nevertheless, most species distribution models (SDMs) still focus solely on environment-species relationships to predict the occurrence of species. Furthermore, the currently used indirect estimates of movement allow to assess habitat accessibility, but do not provide an accurate description of movement. Better proxies of movement are needed to assess the dispersal potential of individual species and to gain a more practical insight in the interconnectivity of communities. Telemetry techniques are rapidly evolving and highly capable to provide explicit descriptions of movement, but their usefulness for SDMs will mainly depend on the ability of these models to deal with hitherto unconsidered ecological processes. More specifically, the integration of movement is likely to affect the environmental data requirements as the connection between environmental and biological data is crucial to provide reliable results. Mobility implies the occupancy of a continuum of space, hence an adequate representation of both geographical and environmental space is paramount to study mobile species distributions. In this context, environmental models, remote sensing techniques and animal-borne environmental sensors are discussed as potential techniques to obtain suitable environmental data. In order to provide an in-depth review of the aforementioned methods, we have chosen to use the modelling of fish distributions as a case study. The high mobility of fish and the often highly variable nature of the aquatic environment generally complicate model development, making it an adequate subject for research. Furthermore, insight into the distribution of fish is of great interest for fish stock assessments and water management worldwide, underlining its practical relevance. Copyright © 2018 Elsevier B.V. All rights reserved.

Nondynamical correlation energy in model molecular systems

NASA Astrophysics Data System (ADS)

Chojnacki, Henryk

The hypersurfaces for the deprotonation processes have been studied at the nonempirical level for H3O+, NH+4, PH+4, and H3S+ cations within their correlation consistent basis set. The potential energy curves were calculated and nondynamical correlation energies analyzed. We have found that the restricted Hartree-Fock wavefunction leads to the improper dissociation limit and, in the three latest cases requires multireference description. We conclude that these systems may be treated as a good models for interpretation of the proton transfer mechanism as well as for testing one-determinantal or multireference cases.

Beyond the standard Higgs after the 125 GeV Higgs discovery.

PubMed

Grojean, C

2015-01-13

An elementary weakly coupled and solitary Higgs boson allows one to extend the validity of the Standard Model up to very high energy, maybe as high as the Planck scale. Nonetheless, this scenario fails to fill the universe with dark matter and does not explain the matter-antimatter asymmetry. However, amending the Standard Model tends to destabilize the weak scale by large quantum corrections to the Higgs potential. New degrees of freedom, new forces, new organizing principles are required to provide a consistent and natural description of physics beyond the standard Higgs.

Beyond the standard Higgs after the 125 GeV Higgs discovery

PubMed Central

Grojean, C.

2015-01-01

An elementary, weakly coupled and solitary Higgs boson allows one to extend the validity of the Standard Model up to very high energy, maybe as high as the Planck scale. Nonetheless, this scenario fails to fill the universe with dark matter and does not explain the matter–antimatter asymmetry. However, amending the Standard Model tends to destabilize the weak scale by large quantum corrections to the Higgs potential. New degrees of freedom, new forces, new organizing principles are required to provide a consistent and natural description of physics beyond the standard Higgs.

Shell effects in a multinucleon transfer process

NASA Astrophysics Data System (ADS)

Zhu, Long; Wen, Pei-Wei; Lin, Cheng-Jian; Bao, Xiao-Jun; Su, Jun; Li, Cheng; Guo, Chen-Chen

2018-04-01

The shell effects in multinucleon transfer process are investigated in the systems 136Xe + 198Pt and 136Xe + 208Pb within the dinuclear system (DNS) model. The temperature dependence of shell corrections on potential energy surface is taken into account in the DNS model and remarkable improvement for description of experimental data is noticed. The reactions 136Xe + 186W and 150Nd + 186W are also studied. It is found that due to shell effects the projectile 150Nd is more promising for producing transtarget nuclei rather than 136Xe with neutron shell closure.

Nuclear fragmentation energy and momentum transfer distributions in relativistic heavy-ion collisions

NASA Technical Reports Server (NTRS)

Khandelwal, Govind S.; Khan, Ferdous

1989-01-01

An optical model description of energy and momentum transfer in relativistic heavy-ion collisions, based upon composite particle multiple scattering theory, is presented. Transverse and longitudinal momentum transfers to the projectile are shown to arise from the real and absorptive part of the optical potential, respectively. Comparisons of fragment momentum distribution observables with experiments are made and trends outlined based on our knowledge of the underlying nucleon-nucleon interaction. Corrections to the above calculations are discussed. Finally, use of the model as a tool for estimating collision impact parameters is indicated.

Quality of life for children with life-limiting and life-threatening illnesses: description and evaluation of a regional, collaborative model for pediatric palliative care.

PubMed

Rogers, Susan K; Gomez, Carlos F; Carpenter, Philip; Farley, Jean; Holson, Debbie; Markowitz, Miriam; Rood, Brian; Smith, Karen; Nigra, Peter

2011-05-01

The care of children in the U.S. with life-limiting illnesses is inadequate. Misallocated resources, flawed assumptions and models of care, and a lack of appropriate professional education foster a costly, inefficient system that falls short of its true potential. This article details the evolution of a regional, shared approach to address these issues, the District of Columbia Pediatric Palliative Care Collaboration (DCPPCC), and includes its evolution, preliminary clinical results, and assessment of barriers encountered.

Determination of canal leakage potential using continuous resistivity profiling techniques, Interstate and Tri-State Canals, western Nebraska and eastern Wyoming, 2004

USGS Publications Warehouse

Ball, Lyndsay B.; Kress, Wade H.; Steele, Gregory V.; Cannia, James C.; Andersen, Michael J.

2006-01-01

In the North Platte River Basin, a ground-water model is being developed to evaluate the effectiveness of using water leakage from selected irrigation canal systems to enhance ground-water recharge. The U.S. Geological Survey, in cooperation with the North Platte Natural Resources District, used land-based capacitively coupled and water-borne direct-current continuous resistivity profiling techniques to map the lithology of the upper 8 meters and to interpret the relative canal leakage potential of 110 kilometers of the Interstate and Tri-State Canals in western Nebraska and eastern Wyoming. Lithologic descriptions from 25 test holes were used to evaluate the effectiveness of both techniques for indicating relative grain size. An interpretive color scale was developed that symbolizes contrasting resistivity features indicative of different grain-size categories. The color scale was applied to the vertically averaged resistivity and used to classify areas of the canals as having either high, moderate, or low canal leakage potential. When results were compared with the lithologic descriptions, both land-based and water-borne continuous resistivity profiling techniques were determined to be effective at differentiating coarse-grained from fine-grained sediment. Both techniques were useful for producing independent, similar interpretations of canal leakage potential.

High-temperature ratchets with sawtooth potentials

NASA Astrophysics Data System (ADS)

Rozenbaum, Viktor M.; Shapochkina, Irina V.; Sheu, Sheh-Yi; Yang, Dah-Yen; Lin, Sheng Hsien

2016-11-01

The concept of the effective potential is suggested as an efficient instrument to get a uniform analytical description of stochastic high-temperature on-off flashing and rocking ratchets. The analytical representation for the average particle velocity, obtained within this technique, allows description of ratchets with sharp potentials (and potentials with jumps in particular). For sawtooth potentials, the explicit analytical expressions for the average velocity of on-off flashing and rocking ratchets valid for arbitrary frequencies of potential energy fluctuations are derived; the difference in their high-frequency asymptotics is explored for the smooth and cusped profiles, and profiles with jumps. The origin of the difference as well as the appearance of the jump behavior in ratchet characteristics are interpreted in terms of self-similar universal solutions which give the continuous description of the effect. It is shown how the jump behavior in motor characteristics arises from the competition between the characteristic times of the system.

Principles and techniques of polarimetric mapping.

NASA Technical Reports Server (NTRS)

Halajian, J.; Hallock, H.

1973-01-01

This paper introduces the concept and potential value of polarimetric maps and the techniques for generating these maps in operational remote sensing. The application-oriented polarimetric signature analyses in the literature are compiled, and several optical models are illustrated to bring out requirements of a sensor system for polarimetric mapping. By use of the concepts of Stokes parameters the descriptive specification of one sensor system is refined. The descriptive specification for a multichannel digital photometric-polarimetric mapper is based upon our experience with the present single channel device which includes the generation of polarimetric maps and pictures. High photometric accuracy and stability coupled with fast, accurate digital output has enabled us to overcome the handicap of taking sequential data from the same terrain.

Availability of selected meteorological data in computer-based files of the U.S. Geological Survey, Montana, North Dakota, South Dakota, and Wyoming

USGS Publications Warehouse

Link, Brenda L.; Cary, L.E.

1986-01-01

Meteorological data were located, acquired, and stored from selected stations in Montana and North Dakota coal regions and adjacent areas including South Dakota and Wyoming. Data that were acquired have potential use in small watershed modeling studies. Emphasis was placed on acquiring data that was collected during the period 1970 to the present (1984). A map shows the location and type of stations selected. A narration summarizing conventions used in acquiring and storing the meteorological data is provided along with the various retrieval options available. Individual station descriptions are followed by tables listing the meteorological variables collected, period of obtained record, percentage of data recovery, and the instruments used and their description. (USGS)

Transformation between scientific and social representations of conception: the method of serial reproduction.

PubMed

Bangerter, A

2000-12-01

The social representation (SR) of conception was investigated using an adapted version of Bartlett's (1932) method of serial reproduction. A sample of 75 participants reproduced a text describing the conception process in 20 segregated chains of four reproductive generations. Changes in sentence structure and content were analysed. Results indicated that when the scientific representation of conception is apprehended by laypersons, two different processes take place. First, the abstract biological description of the process is progressively transformed into an anthropomorphic description centred on the sperm and ovum (personification). Second, stereotypical sex-role attributes are projected onto the sperm and ovum. Limitations of the method of serial reproduction are discussed, as well as its potential for modelling processes of cultural diffusion of knowledge.

Thermodynamics-based models of transcriptional regulation with gene sequence.

PubMed

Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing

2015-12-01

Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.

Stochastic Lanchester Air-to-Air Campaign Model: Model Description and Users Guides

DTIC Science & Technology

2009-01-01

STOCHASTIC LANCHESTER AIR-TO-AIR CAMPAIGN MODEL MODEL DESCRIPTION AND USERS GUIDES—2009 REPORT PA702T1 Rober t V. Hemm Jr. Dav id A . Lee...LMI © 2009. ALL RIGHTS RESERVED. Stochastic Lanchester Air-to-Air Campaign Model: Model Description and Users Guides—2009 PA702T1/JANUARY...2009 Executive Summary This report documents the latest version of the Stochastic Lanchester Air-to-Air Campaign Model (SLAACM), developed by LMI for

Predictive Models of Duration of Ground Delay Programs in New York Area Airports

NASA Technical Reports Server (NTRS)

Kulkarni, Deepak

2011-01-01

Initially planned GDP duration often turns out to be an underestimate or an overestimate of the actual GDP duration. This, in turn, results in avoidable airborne or ground delays in the system. Therefore, better models of actual duration have the potential of reducing delays in the system. The overall objective of this study is to develop such models based on logs of GDPs. In a previous report, we described descriptive models of Ground Delay Programs. These models were defined in terms of initial planned duration and in terms of categorical variables. These descriptive models are good at characterizing the historical errors in planned GDP durations. This paper focuses on developing predictive models of GDP duration. Traffic Management Initiatives (TMI) are logged by Air Traffic Control facilities with The National Traffic Management Log (NTML) which is a single system for automated recoding, coordination, and distribution of relevant information about TMIs throughout the National Airspace System. (Brickman, 2004 Yuditsky, 2007) We use 2008-2009 GDP data from the NTML database for the study reported in this paper. NTML information about a GDP includes the initial specification, possibly one or more revisions, and the cancellation. In the next section, we describe general characteristics of Ground Delay Programs. In the third section, we develop models of actual duration. In the fourth section, we compare predictive performance of these models. The final section is a conclusion.

Recreational benefits of urban forests: explaining visitors' willingness to pay in the context of the theory of planned behavior.

PubMed

Bernath, Katrin; Roschewitz, Anna

2008-11-01

The extension of contingent valuation models with an attitude-behavior based framework has been proposed in order to improve the descriptive and predictive ability of the models. This study examines the potential of the theory of planned behavior to explain willingness to pay (WTP) in a contingent valuation survey of the recreational benefits of the Zurich city forests. Two aspects of WTP responses, protest votes and bid levels, were analyzed separately. In both steps, models with and without the psychological predictors proposed by the theory of planned behavior were compared. Whereas the inclusion of the psychological predictors significantly improved explanations of protest votes, their ability to improve the performance of the model explaining bid levels was limited. The results indicate that the interpretation of bid levels as behavioral intention may not be appropriate and that the potential of the theory of planned behavior to improve contingent valuation models depends on which aspect of WTP responses is examined.

Pliocene Model Intercomparison (PlioMIP) Phase 2: Scientific Objectives and Experimental Design

NASA Technical Reports Server (NTRS)

Haywood, A. M.; Dowsett, H. J.; Dolan, A. M.; Rowley, D.; Abe-Ouchi, A.; Otto-Bliesner, B.; Chandler, M. A.; Hunter, S. J.; Lunt, D. J.; Pound, M.;

Minimal models of electric potential oscillations in non-excitable membranes.

PubMed

Perdomo, Guillermo; Hernández, Julio A

2010-01-01

Sustained oscillations in the membrane potential have been observed in a variety of cellular and subcellular systems, including several types of non-excitable cells and mitochondria. For the plasma membrane, these electrical oscillations have frequently been related to oscillations in intracellular calcium. For the inner mitochondrial membrane, in several cases the electrical oscillations have been attributed to modifications in calcium dynamics. As an alternative, some authors have suggested that the sustained oscillations in the mitochondrial membrane potential induced by some metabolic intermediates depends on the direct effect of internal protons on proton conductance. Most theoretical models developed to interpret oscillations in the membrane potential integrate several transport and biochemical processes. Here we evaluate whether three simple dynamic models may constitute plausible representations of electric oscillations in non-excitable membranes. The basic mechanism considered in the derivation of the models is based upon evidence obtained by Hattori et al. for mitochondria and assumes that an ionic species (i.e., the proton) is transported via passive and active transport systems between an external and an internal compartment and that the ion affects the kinetic properties of transport by feedback regulation. The membrane potential is incorporated via its effects on kinetic properties. The dynamic properties of two of the models enable us to conclude that they may represent alternatives enabling description of the generation of electrical oscillations in membranes that depend on the transport of a single ionic species.

Shock compression modeling of metallic single crystals: comparison of finite difference, steady wave, and analytical solutions

DOE PAGES

Lloyd, Jeffrey T.; Clayton, John D.; Austin, Ryan A.; ...

2015-07-10

Background: The shock response of metallic single crystals can be captured using a micro-mechanical description of the thermoelastic-viscoplastic material response; however, using a such a description within the context of traditional numerical methods may introduce a physical artifacts. Advantages and disadvantages of complex material descriptions, in particular the viscoplastic response, must be framed within approximations introduced by numerical methods. Methods: Three methods of modeling the shock response of metallic single crystals are summarized: finite difference simulations, steady wave simulations, and algebraic solutions of the Rankine-Hugoniot jump conditions. For the former two numerical techniques, a dislocation density based framework describes themore » rate- and temperature-dependent shear strength on each slip system. For the latter analytical technique, a simple (two-parameter) rate- and temperature-independent linear hardening description is necessarily invoked to enable simultaneous solution of the governing equations. For all models, the same nonlinear thermoelastic energy potential incorporating elastic constants of up to order 3 is applied. Results: Solutions are compared for plate impact of highly symmetric orientations (all three methods) and low symmetry orientations (numerical methods only) of aluminum single crystals shocked to 5 GPa (weak shock regime) and 25 GPa (overdriven regime). Conclusions: For weak shocks, results of the two numerical methods are very similar, regardless of crystallographic orientation. For strong shocks, artificial viscosity affects the finite difference solution, and effects of transverse waves for the lower symmetry orientations not captured by the steady wave method become important. The analytical solution, which can only be applied to highly symmetric orientations, provides reasonable accuracy with regards to prediction of most variables in the final shocked state but, by construction, does not provide insight into the shock structure afforded by the numerical methods.« less

Neural systems language: a formal modeling language for the systematic description, unambiguous communication, and automated digital curation of neural connectivity.

PubMed

Brown, Ramsay A; Swanson, Larry W

2013-09-01

Systematic description and the unambiguous communication of findings and models remain among the unresolved fundamental challenges in systems neuroscience. No common descriptive frameworks exist to describe systematically the connective architecture of the nervous system, even at the grossest level of observation. Furthermore, the accelerating volume of novel data generated on neural connectivity outpaces the rate at which this data is curated into neuroinformatics databases to synthesize digitally systems-level insights from disjointed reports and observations. To help address these challenges, we propose the Neural Systems Language (NSyL). NSyL is a modeling language to be used by investigators to encode and communicate systematically reports of neural connectivity from neuroanatomy and brain imaging. NSyL engenders systematic description and communication of connectivity irrespective of the animal taxon described, experimental or observational technique implemented, or nomenclature referenced. As a language, NSyL is internally consistent, concise, and comprehensible to both humans and computers. NSyL is a promising development for systematizing the representation of neural architecture, effectively managing the increasing volume of data on neural connectivity and streamlining systems neuroscience research. Here we present similar precedent systems, how NSyL extends existing frameworks, and the reasoning behind NSyL's development. We explore NSyL's potential for balancing robustness and consistency in representation by encoding previously reported assertions of connectivity from the literature as examples. Finally, we propose and discuss the implications of a framework for how NSyL will be digitally implemented in the future to streamline curation of experimental results and bridge the gaps among anatomists, imagers, and neuroinformatics databases. Copyright © 2013 Wiley Periodicals, Inc.

Hadron collider tests of neutrino mass-generating mechanisms

NASA Astrophysics Data System (ADS)

Ruiz, Richard Efrain

The Standard Model of particle physics (SM) is presently the best description of nature at small distances and high energies. However, with tiny but nonzero neutrino masses, a Higgs boson mass unstable under radiative corrections, and little guidance on understanding the hierarchy of fermion masses, the SM remains an unsatisfactory description of nature. Well-motivated scenarios that resolve these issues exist but also predict extended gauge (e.g., Left-Right Symmetric Models), scalar (e.g., Supersymmetry), and/or fermion sectors (e.g., Seesaw Models). Hence, discovering such new states would have far-reaching implications. After reviewing basic tenets of the SM and collider physics, several beyond the SM (BSM) scenarios that alleviate these shortcomings are investigated. Emphasis is placed on the production of a heavy Majorana neutrinos at hadron colliders in the context of low-energy, effective theories that simultaneously explain the origin of neutrino masses and their smallness compared to other elementary fermions, the so-called Seesaw Mechanisms. As probes of new physics, rare top quark decays to Higgs bosons in the context of the SM, the Types I and II Two Higgs Doublet Model (2HDM), and the semi-model independent framework of Effective Field Theory (EFT) have also been investigated. Observation prospects and discovery potentials of these models at current and future collider experiments are quantified.

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

Hormain, Laureline; Monnerville, Maurice, E-mail: maurice.monnerville@univ-lille1.fr; Toubin, Céline

The chlorine/water interface is of crucial importance in the context of atmospheric chemistry. Modeling the structure and dynamics at this interface requires an accurate description of the interaction potential energy surfaces. We propose here an analytical intermolecular potential that reproduces the interaction between the Cl{sub 2} molecule and a water molecule. Our functional form is fitted to a set of high level ab initio data using the coupled-cluster single double (triple)/aug-cc-p-VTZ level of electronic structure theory for the Cl{sub 2} − H{sub 2}O complex. The potential fitted to reproduce the three minima structures of 1:1 complex is validated by themore » comparison of ab initio results of Cl{sub 2} interacting with an increasing number of water molecules. Finally, the model potential is used to study the physisorption of Cl{sub 2} on a perfectly ordered hexagonal ice slab. The calculated adsorption energy, in the range 0.27 eV, shows a good agreement with previous experimental results.« less

Sequential modelling of ICRF wave near RF fields and asymptotic RF sheaths description for AUG ICRF antennas

NASA Astrophysics Data System (ADS)

Jacquot, Jonathan; Tierens, Wouter; Zhang, Wei; Bobkov, Volodymyr; Colas, Laurent; Noterdaeme, Jean-Marie

2017-10-01

A sequence of simulations is performed with RAPLICASOL and SSWICH to compare two AUG ICRF antennas. RAPLICASOL outputs have been used as input to SSWICH-SW for the AUG ICRF antennas. Using parallel electric field maps and the scattering matrix produced by RAPLICASOL, SSWICH-SW, reduced to its asymptotic part, is able to produce a 2D radial/poloidal map of the DC plasma potential accounting for the antenna input settings (total power, power balance, phasing). Two models of antennas are compared: 2-strap antenna vs 3-strap antenna. The 2D DC potential structures are correlated to structures of the parallel electric field map for different phasing and power balance. The overall DC plasma potential on the 3-strap antenna is lower due to better global RF currents compensation. Spatial proximity between regions of high RF electric field and regions where high DC plasma potentials are observed is an important factor for sheath rectification.

Descriptive Summaries of the Research, Development, Test and Evaluation, Army Appropriation. Supporting Data FY 1994, Budget Estimates Submitted to Congress, April 1993

DTIC Science & Technology

1993-04-01

determining effective group functioning, leader-group interaction , and decision making; (2) factors that determine effective, low error human performance...infectious disease and biological defense vaccines and drugs , vision, neurotxins, neurochemistry, molecular neurobiology, neurodegenrative diseases...Potential Rotor/Comprehensive Analysis Model for Rotor Aerodynamics-Johnson Aeronautics (FPR/CAMRAD-JA) code to predict Blade Vortex Interaction (BVI

The Brazilian Air Force Health System: Workforce-Needs Estimation Using System Dynamics

DTIC Science & Technology

2009-03-01

workforce in the system. 3. Non- intervention This forecast provides a potential scenario of workforce numbers, based solely on actual numbers derived from...present knowledge and actions taken under the assumption that no unexpected interventions will occur. It is a red flag that guides future decisions...represented as a distribution. Bartholomew (1974) establishes a stochastic model of manpower systems as a probabilistic description of the

Some characteristics of the three-dimensional structure of Santa Ana winds

Treesearch

Michael A. Fosberg; Clyde A. O' Dell; Mark J. Schroeder

1966-01-01

The three-dimensional structure of the Santa Ana was investigated in two case studies. Incorporated into a descriptive model of the Santa Ana were: (a) a bispectral gravity wave flow with a lee trough, produced by conservation of potential vorticity having a wave length of the order of 300 km. and short waves 6 to 10 km. long; (b) intensity of the foehn related to the...

22 CFR 161.8 - General description of the Department's NEPA process.

Code of Federal Regulations, 2010 CFR

2010-04-01

... § 161.8 General description of the Department's NEPA process. In reviewing proposed actions for potential environmental effects in the United States responsible action officers will follow the procedural... review the action to determine if it may cause potential significant environmental effects on the...

When a hit sounds like a kiss: An electrophysiological exploration of semantic processing in visual narrative.

PubMed

Manfredi, Mirella; Cohn, Neil; Kutas, Marta

2017-06-01

Researchers have long questioned whether information presented through different sensory modalities involves distinct or shared semantic systems. We investigated uni-sensory cross-modal processing by recording event-related brain potentials to words replacing the climactic event in a visual narrative sequence (comics). We compared Onomatopoeic words, which phonetically imitate action sounds (Pow!), with Descriptive words, which describe an action (Punch!), that were (in)congruent within their sequence contexts. Across two experiments, larger N400s appeared to Anomalous Onomatopoeic or Descriptive critical panels than to their congruent counterparts, reflecting a difficulty in semantic access/retrieval. Also, Descriptive words evinced a greater late frontal positivity compared to Onomatopoetic words, suggesting that, though plausible, they may be less predictable/expected in visual narratives. Our results indicate that uni-sensory cross-model integration of word/letter-symbol strings within visual narratives elicit ERP patterns typically observed for written sentence processing, thereby suggesting the engagement of similar domain-independent integration/interpretation mechanisms. Copyright © 2017 Elsevier Inc. All rights reserved.

When a hit sounds like a kiss: an electrophysiological exploration of semantic processing in visual narrative

PubMed Central

Manfredi, Mirella; Cohn, Neil; Kutas, Marta

2017-01-01

Researchers have long questioned whether information presented through different sensory modalities involves distinct or shared semantic systems. We investigated uni-sensory cross-modal processing by recording event-related brain potentials to words replacing the climactic event in a visual narrative sequence (comics). We compared Onomatopoeic words, which phonetically imitate action sounds (Pow!), with Descriptive words, which describe an action (Punch!), that were (in)congruent within their sequence contexts. Across two experiments, larger N400s appeared to Anomalous Onomatopoeic or Descriptive critical panels than to their congruent counterparts, reflecting a difficulty in semantic access/retrieval. Also, Descriptive words evinced a greater late frontal positivity compared to Onomatopoetic words, suggesting that, though plausible, they may be less predictable/expected in visual narratives. Our results indicate that uni-sensory cross-model integration of word/letter-symbol strings within visual narratives elicit ERP patterns typically observed for written sentence processing, thereby suggesting the engagement of similar domain-independent integration/interpretation mechanisms. PMID:28242517

A program code generator for multiphysics biological simulation using markup languages.

PubMed

Amano, Akira; Kawabata, Masanari; Yamashita, Yoshiharu; Rusty Punzalan, Florencio; Shimayoshi, Takao; Kuwabara, Hiroaki; Kunieda, Yoshitoshi

2012-01-01

To cope with the complexity of the biological function simulation models, model representation with description language is becoming popular. However, simulation software itself becomes complex in these environment, thus, it is difficult to modify the simulation conditions, target computation resources or calculation methods. In the complex biological function simulation software, there are 1) model equations, 2) boundary conditions and 3) calculation schemes. Use of description model file is useful for first point and partly second point, however, third point is difficult to handle for various calculation schemes which is required for simulation models constructed from two or more elementary models. We introduce a simulation software generation system which use description language based description of coupling calculation scheme together with cell model description file. By using this software, we can easily generate biological simulation code with variety of coupling calculation schemes. To show the efficiency of our system, example of coupling calculation scheme with three elementary models are shown.

NMR signals within the generalized Langevin model for fractional Brownian motion

NASA Astrophysics Data System (ADS)

Lisý, Vladimír; Tóthová, Jana

2018-03-01

The methods of Nuclear Magnetic Resonance belong to the best developed and often used tools for studying random motion of particles in different systems, including soft biological tissues. In the long-time limit the current mathematical description of the experiments allows proper interpretation of measurements of normal and anomalous diffusion. The shorter-time dynamics is however correctly considered only in a few works that do not go beyond the standard memoryless Langevin description of the Brownian motion (BM). In the present work, the attenuation function S (t) for an ensemble of spin-bearing particles in a magnetic-field gradient, expressed in a form applicable for any kind of stationary stochastic dynamics of spins with or without a memory, is calculated in the frame of the model of fractional BM. The solution of the model for particles trapped in a harmonic potential is obtained in an exceedingly simple way and used for the calculation of S (t). In the limit of free particles coupled to a fractal heat bath, the results compare favorably with experiments acquired in human neuronal tissues. The effect of the trap is demonstrated by introducing a simple model for the generalized diffusion coefficient of the particle.

Scalar-tensor extension of the ΛCDM model

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

Algoner, W.C.; Velten, H.E.S.; Zimdahl, W., E-mail: w.algoner@cosmo-ufes.org, E-mail: velten@pq.cnpq.br, E-mail: winfried.zimdahl@pq.cnpq.br

2016-11-01

We construct a cosmological scalar-tensor-theory model in which the Brans-Dicke type scalar Φ enters the effective (Jordan-frame) Hubble rate as a simple modification of the Hubble rate of the ΛCDM model. This allows us to quantify differences between the background dynamics of scalar-tensor theories and general relativity (GR) in a transparent and observationally testable manner in terms of one single parameter. Problems of the mapping of the scalar-field degrees of freedom on an effective fluid description in a GR context are discused. Data from supernovae, the differential age of old galaxies and baryon acoustic oscillations are shown to strongly limitmore » potential deviations from the standard model.« less

The interaction model of client health behavior: application to the study of community-based elders.

PubMed

Cox, C L

1986-10-01

The Interaction Model of Client Health Behavior (IMCHB) was used to direct a systematic and comprehensive description of community-based elders. The abstract concepts, constructs, factors, and variables described by one element of the model were able to account for 54% of the variance in elders' health status and 47% of the variance in their well-being. The model, as operationalized in this study, pointed to clear demographic, social, and health profiles that identified the elder at risk for decreased health, well-being, and self-care potential. The IMCHB would appear to be a useful framework with which to establish an empirical base on which nursing interventions could be developed.

Development of a severe local storm prediction system: A 60-day test of a mesoscale primitive equation model

NASA Technical Reports Server (NTRS)

Paine, D. A.; Zack, J. W.; Kaplan, M. L.

1979-01-01

The progress and problems associated with the dynamical forecast system which was developed to predict severe storms are examined. The meteorological problem of severe convective storm forecasting is reviewed. The cascade hypothesis which forms the theoretical core of the nested grid dynamical numerical modelling system is described. The dynamical and numerical structure of the model used during the 1978 test period is presented and a preliminary description of a proposed multigrid system for future experiments and tests is provided. Six cases from the spring of 1978 are discussed to illustrate the model's performance and its problems. Potential solutions to the problems are examined.

Flavour-changing neutral currents making and breaking the standard model.

PubMed

Archilli, F; Bettler, M-O; Owen, P; Petridis, K A

2017-06-07

The standard model of particle physics is our best description yet of fundamental particles and their interactions, but it is known to be incomplete. As yet undiscovered particles and interactions might exist. One of the most powerful ways to search for new particles is by studying processes known as flavour-changing neutral current decays, whereby a quark changes its flavour without altering its electric charge. One example of such a transition is the decay of a beauty quark into a strange quark. Here we review some intriguing anomalies in these decays, which have revealed potential cracks in the standard model-hinting at the existence of new phenomena.

Theory of the development of alternans in the heart during controlled diastolic interval pacing

NASA Astrophysics Data System (ADS)

Otani, Niels F.

2017-09-01

The beat-to-beat alternation in action potential durations (APDs) in the heart, called APD alternans, has been linked to the development of serious cardiac rhythm disorders, including ventricular tachycardia and fibrillation. The length of the period between action potentials, called the diastolic interval (DI), is a key dynamical variable in the standard theory of alternans development. Thus, methods that control the DI may be useful in preventing dangerous cardiac rhythms. In this study, we examine the dynamics of alternans during controlled-DI pacing using a series of single-cell and one-dimensional (1D) fiber models of alternans dynamics. We find that a model that combines a so-called memory model with a calcium cycling model can reasonably explain two key experimental results: the possibility of alternans during constant-DI pacing and the phase lag of APDs behind DIs during sinusoidal-DI pacing. We also find that these results can be replicated by incorporating the memory model into an amplitude equation description of a 1D fiber. The 1D fiber result is potentially concerning because it seems to suggest that constant-DI control of alternans can only be effective over only a limited region in space.

Perturbed Newtonian description of the Lemaître model with non-negligible pressure

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

Yamamoto, Kazuhiro; Marra, Valerio; Mukhanov, Viatcheslav

2016-03-01

We study the validity of the Newtonian description of cosmological perturbations using the Lemaître model, an exact spherically symmetric solution of Einstein's equation. This problem has been investigated in the past for the case of a dust fluid. Here, we extend the previous analysis to the more general case of a fluid with non-negligible pressure, and, for the numerical examples, we consider the case of radiation (P=ρ/3). We find that, even when the density contrast has a nonlinear amplitude, the Newtonian description of the cosmological perturbations using the gravitational potential ψ and the curvature potential φ is valid as longmore » as we consider sub-horizon inhomogeneities. However, the relation ψ+φ=O(φ{sup 2})—which holds for the case of a dust fluid—is not valid for a relativistic fluid, and an effective anisotropic stress is generated. This demonstrates the usefulness of the Lemaître model which allows us to study in an exact nonlinear fashion the onset of anisotropic stress in fluids with non-negligible pressure. We show that this happens when the characteristic scale of the inhomogeneity is smaller than the sound horizon and that the deviation is caused by the nonlinear effect of the fluid's fast motion. We also find that ψ+φ= [O(φ{sup 2}),O(c{sub s}{sup 2φ} δ)] for an inhomogeneity with density contrast δ whose characteristic scale is smaller than the sound horizon, unless w is close to −1, where w and c{sub s} are the equation of state parameter and the sound speed of the fluid, respectively. On the other hand, we expect ψ+φ=O(φ{sup 2}) to hold for an inhomogeneity whose characteristic scale is larger than the sound horizon, unless the amplitude of the inhomogeneity is large and w is close to −1.« less

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Tachyon cosmology with non-vanishing minimum potential: a unified model

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

Li, Huiquan, E-mail: hqli@ustc.edu.cn

2012-07-01

We investigate the tachyon condensation process in the effective theory with non-vanishing minimum potential and its implications to cosmology. It is shown that the tachyon condensation on an unstable three-brane described by this modified tachyon field theory leads to lower-dimensional branes (defects) forming within a stable three-brane. Thus, in the cosmological background, we can get well-behaved tachyon matter after tachyon inflation, (partially) avoiding difficulties encountered in the original tachyon cosmological models. This feature also implies that the tachyon inflated and reheated universe is followed by a Chaplygin gas dark matter and dark energy universe. Hence, such an unstable three-brane behavesmore » quite like our universe, reproducing the key features of the whole evolutionary history of the universe and providing a unified description of inflaton, dark matter and dark energy in a very simple single-scalar field model.« less

Generalized vibrating potential model for collective excitations in spherical, deformed and superdeformed systems: (1) Atomic nuclei, (2) Metal clusters

NASA Astrophysics Data System (ADS)

Nesterenko, V. O.; Kleinig, W.

1995-01-01

The self-consistent vibrating potential model (VPM) is extended for description of Eλ collective excitations in atomic nuclei and metal clusters with practically any kind of static deformation. The model is convenient for a qualitative analysis and provides the RPA accuracy of numerical calculations. The VPM is applied to study Eλ giant resonances in spherical metal clusters and deformed and superdeformed nuclei. It is shown that the deformation splitting of superdeformed nuclei results in a very complicated ("jungle-like") structure of the resonances, which makes the experimental observation of E2 and E3 giant resonances in superdeformed nuclei quite problematic. Calculations of E1 giant resonances in spherical sodium clusters Na8, Na20 and Na40 are presented, as a test of the VPM in this field. The results are in qualitative agreement with the experimental data.

Predicting the optical observables for nucleon scattering on even-even actinides

NASA Astrophysics Data System (ADS)

Martyanov, D. S.; Soukhovitskiĩ, E. Sh.; Capote, R.; Quesada, J. M.; Chiba, S.

2017-09-01

The previously derived Lane consistent dispersive coupled-channel optical model for nucleon scattering on 232Th and 238U nuclei is extended to describe scattering on even-even actinides with Z = 90-98. A soft-rotator-model (SRM) description of the low-lying nuclear structure is used, where the SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate the coupling matrix elements of the generalized optical model. The “effective” deformations that define inter-band couplings are derived from the SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a dynamic monopolar term to the deformed potential, leading to additional couplings between rotational bands. The fitted static deformation parameters are in very good agreement with those derived by Wang and collaborators using the Weizsäcker-Skyrme global mass model (WS4), allowing use of the latter to predict cross sections for nuclei without experimental data. A good description of the scarce “optical” experimental database is achieved. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus formation cross sections, which is significantly different from that calculated with rigid-rotor potentials coupling the ground-state rotational band. The derived parameters can be used to describe both neutron- and proton-induced reactions. Supported by International Atomic Energy Agency, through the IAEA Research Contract 19263, by the Spanish Ministry of Economy and Competitivity under Contracts FPA2014-53290-C2-2-P and FPA2016-77689-C2-1-R.

Effective model approach to the dense state of QCD matter

NASA Astrophysics Data System (ADS)

Fukushima, Kenji

2011-12-01

The first-principle approach to the dense state of QCD matter, i.e. the lattice-QCD simulation at finite baryon density, is not under theoretical control for the moment. The effective model study based on QCD symmetries is a practical alternative. However the model parameters that are fixed by hadronic properties in the vacuum may have unknown dependence on the baryon chemical potential. We propose a new prescription to constrain the effective model parameters by the matching condition with the thermal Statistical Model. In the transitional region where thermal quantities blow up in the Statistical Model, deconfined quarks and gluons should smoothly take over the relevant degrees of freedom from hadrons and resonances. We use the Polyakov-loop coupled Nambu-Jona-Lasinio (PNJL) model as an effective description in the quark side and show how the matching condition is satisfied by a simple ansäatz on the Polyakov loop potential. Our results favor a phase diagram with the chiral phase transition located at slightly higher temperature than deconfinement which stays close to the chemical freeze-out points.

Towards Reproducible Descriptions of Neuronal Network Models

PubMed Central

Nordlie, Eilen; Gewaltig, Marc-Oliver; Plesser, Hans Ekkehard

2009-01-01

Progress in science depends on the effective exchange of ideas among scientists. New ideas can be assessed and criticized in a meaningful manner only if they are formulated precisely. This applies to simulation studies as well as to experiments and theories. But after more than 50 years of neuronal network simulations, we still lack a clear and common understanding of the role of computational models in neuroscience as well as established practices for describing network models in publications. This hinders the critical evaluation of network models as well as their re-use. We analyze here 14 research papers proposing neuronal network models of different complexity and find widely varying approaches to model descriptions, with regard to both the means of description and the ordering and placement of material. We further observe great variation in the graphical representation of networks and the notation used in equations. Based on our observations, we propose a good model description practice, composed of guidelines for the organization of publications, a checklist for model descriptions, templates for tables presenting model structure, and guidelines for diagrams of networks. The main purpose of this good practice is to trigger a debate about the communication of neuronal network models in a manner comprehensible to humans, as opposed to machine-readable model description languages. We believe that the good model description practice proposed here, together with a number of other recent initiatives on data-, model-, and software-sharing, may lead to a deeper and more fruitful exchange of ideas among computational neuroscientists in years to come. We further hope that work on standardized ways of describing—and thinking about—complex neuronal networks will lead the scientific community to a clearer understanding of high-level concepts in network dynamics, and will thus lead to deeper insights into the function of the brain. PMID:19662159

Constraining the optical potential in the search for η-mesic 4He

NASA Astrophysics Data System (ADS)

Skurzok, M.; Moskal, P.; Kelkar, N. G.; Hirenzaki, S.; Nagahiro, H.; Ikeno, N.

2018-07-01

A consistent description of the dd →4Heη and dd → (4Heη)bound→ X cross sections was recently proposed with a broad range of real (V0) and imaginary (W0), η-4He optical potential parameters leading to a good agreement with the dd →4Heη data. Here we compare the predictions of the model below the η production threshold, with the WASA-at-COSY excitation functions for the dd →3HeNπ reactions to put stronger constraints on (V0 ,W0). The allowed parameter space (with |V0 | < ∼ 60 MeV and |W0 | < ∼ 7 MeV estimated at 90% CL) excludes most optical model predictions of η-4He nuclei except for some loosely bound narrow states.

Thermodynamics of adaptive molecular resolution

NASA Astrophysics Data System (ADS)

Delgado-Buscalioni, R.

2016-11-01

A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U(1)-U(0). The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al., J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as `real' thermodynamic variables. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

Endocranial Morphology of the Primitive Nodosaurid Dinosaur Pawpawsaurus campbelli from the Early Cretaceous of North America

PubMed Central

Paulina-Carabajal, Ariana; Lee, Yuong-Nam; Jacobs, Louis L.

2016-01-01

Background Ankylosaurs are one of the least explored clades of dinosaurs regarding endocranial anatomy, with few available descriptions of braincase anatomy and even less information on brain and inner ear morphologies. The main goal of this study is to provide a detailed description of the braincase and internal structures of the Early Cretaceous nodosaurid Pawpawsaurus campbelli, based on recently made CT scans. Methodology/Principal Findings The skull of Pawpawsaurus was CT scanned at University of Texas at Austin (UTCT). Three-dimensional models were constructed using Mimics 18.0 (Materialise). The digital data and further processed 3D models revealed inaccessible anatomic structures, allowing a detailed description of the lateral wall of the braincase (obscured by other bones in the articulated skull), and endocranial structures such as the cranial endocast, the most complete inner ear morphology for a nodosaurid, and the interpretation of the airflow system within the nasal cavities. Conslusions/Significance The new information on the endocranial morphology of Pawpawsaurus adds anatomical data to the poorly understand ankylosaur paleoneurology. The new set of data has potential use not only in taxonomy and phylogeny, but also in paleobiological interpretations based on the relative development of sense organs, such as olfaction, hearing and balance. PMID:27007950

Software Surface Modeling and Grid Generation Steering Committee

NASA Technical Reports Server (NTRS)

Smith, Robert E. (Editor)

1992-01-01

It is a NASA objective to promote improvements in the capability and efficiency of computational fluid dynamics. Grid generation, the creation of a discrete representation of the solution domain, is an essential part of computational fluid dynamics. However, grid generation about complex boundaries requires sophisticated surface-model descriptions of the boundaries. The surface modeling and the associated computation of surface grids consume an extremely large percentage of the total time required for volume grid generation. Efficient and user friendly software systems for surface modeling and grid generation are critical for computational fluid dynamics to reach its potential. The papers presented here represent the state-of-the-art in software systems for surface modeling and grid generation. Several papers describe improved techniques for grid generation.

Unintentional Exposure to Online Sexual Content and Sexual Behavior Intentions Among College Students in China.

PubMed

Zhang, Jingwen; Jemmott, John B

2015-07-01

This study examined the relations of unintentional exposure to Internet sexual content to intentions for sex and condom use and potential mediators of these relations, including attitudes, norms, and self-efficacy, among college students in China. A sample of 524 Chinese college students completed an online questionnaire. Mediation path analyses were conducted to test the theory of planned behavior as a model of the relations between unintentional exposure and intentions to have sex and use condoms. On average, students reported being unintentionally exposed to Internet sexual content about 3 to 4 times during the past month. Unintentional exposure was indirectly associated with intention to have sex, mediated through descriptive and injunctive norms. Descriptive norm was a stronger mediator for females than males. In contrast, unintentional exposure was unrelated to condom-use intention and mediators. The theory of planned behavior provides a model for the development of Internet-based interventions with these students. © 2014 APJPH.

Electromagnetic potential vectors and the Lagrangian of a charged particle

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1992-01-01

Maxwell's equations can be shown to imply the existence of two independent three-dimensional potential vectors. A comparison between the potential vectors and the electric and magnetic field vectors, using a spatial Fourier transformation, reveals six independent potential components but only four independent electromagnetic field components for each mode. Although the electromagnetic fields determined by Maxwell's equations give a complete description of all possible classical electromagnetic phenomena, potential vectors contains more information and allow for a description of such quantum mechanical phenomena as the Aharonov-Bohm effect. A new result is that a charged particle Lagrangian written in terms of potential vectors automatically contains a 'spontaneous symmetry breaking' potential.

Effects of potential models on the adsorption of ethane and ethylene on graphitized thermal carbon black. Study of two-dimensional critical temperature and isosteric heat versus loading.

PubMed

Do, D D; Do, H D

2004-12-07

Adsorption of ethylene and ethane on graphitized thermal carbon black and in slit pores whose walls are composed of graphene layers is studied in detail to investigate the packing efficiency, the two-dimensional critical temperature, and the variation of the isosteric heat of adsorption with loading and temperature. Here we used a Monte Carlo simulation method with a grand canonical Monte Carlo ensemble. A number of two-center Lennard-Jones (LJ) potential models are investigated to study the impact of the choice of potential models in the description of adsorption behavior. We chose two 2C-LJ potential models in our investigation of the (i) UA-TraPPE-LJ model of Martin and Siepmann for ethane and Wick et al. for ethylene and (ii) AUA4-LJ model of Ungerer et al. for ethane and Bourasseau et al. for ethylene. These models are used to study the adsorption of ethane and ethylene on graphitized thermal carbon black. It is found that the solid-fluid binary interaction parameter is a function of adsorbate and temperature, and the adsorption isotherms and heat of adsorption are well described by both the UA-TraPPE and AUA models, although the UA-TraPPE model performs slightly better. However, the local distributions predicted by these two models are slightly different. These two models are used to explore the two-dimensional condensation for the graphitized thermal carbon black, and these values are 110 K for ethylene and 120 K for ethane.

A preliminary regional PBPK model of lung metabolism for improving species dependent descriptions of 1,3-butadiene and its metabolites.

PubMed

Campbell, Jerry; Van Landingham, Cynthia; Crowell, Susan; Gentry, Robinan; Kaden, Debra; Fiebelkorn, Stacy; Loccisano, Anne; Clewell, Harvey

2015-08-05

1,3-Butadiene (BD), a volatile organic chemical (VOC), is used in synthetic rubber production and other industrial processes. It is detectable at low levels in ambient air as well as in tobacco smoke and gasoline vapors. Inhalation exposures to high concentrations of BD have been associated with lung cancer in both humans and experimental animals, although differences in species sensitivity have been observed. Metabolically active lung cells such as Pulmonary Type I and Type II epithelial cells and club cells (Clara cells)(1) are potential targets of BD metabolite-induced toxicity. Metabolic capacities of these cells, their regional densities, and distributions vary throughout the respiratory tract as well as between species and cell types. Here we present a physiologically based pharmacokinetic (PBPK) model for BD that includes a regional model of lung metabolism, based on a previous model for styrene, to provide species-dependent descriptions of BD metabolism in the mouse, rat, and human. Since there are no in vivo data on BD pharmacokinetics in the human, the rat and mouse models were parameterized to the extent possible on the basis of in vitro metabolic data. Where it was necessary to use in vivo data, extrapolation from rat to mouse was performed to evaluate the level of uncertainty in the human model. A kidney compartment and description of downstream metabolism were also included in the model to allow for eventual use of available urinary and blood biomarker data in animals and humans to calibrate the model for estimation of BD exposures and internal metabolite levels. Results from simulated inhalation exposures to BD indicate that incorporation of differential lung region metabolism is important in describing species differences in pulmonary response and that these differences may have implications for risk assessments of human exposures to BD. Copyright © 2015 The Authors. Published by Elsevier Ireland Ltd.. All rights reserved.

A preliminary regional PBPK model of lung metabolism for improving species dependent descriptions of 1,3-butadiene and its metabolites

DOE PAGES

Campbell, Jerry; Van Landingham, Cynthia; Crowell, Susan; ...

2015-06-12

1,3-Butadiene (BD), a volatile organic chemical (VOC), is used in synthetic rubber production and other industrial processes. It is detectable at low levels in ambient air as well as in tobacco smoke and gasoline vapors. Inhalation exposures to high concentrations of BD have been associated with lung cancer in both humans and experimental animals, although differences in species sensitivity have been observed. Metabolically active lung cells such as Pulmonary Type I and Type II epithelial cells and club cells (Clara cells) 1 are potential targets of BD metabolite-induced toxicity. Metabolic capacities of these cells, their regional densities, and distributions varymore » throughout the respiratory tract as well as between species and cell types. Here we present a physiologically based pharmacokinetic (PBPK) model for BD that includes a regional model of lung metabolism, based on a previous model for styrene, to provide species-dependent descriptions of BD metabolism in the mouse, rat, and human. Since there are no in vivo data on BD pharmacokinetics in the human, the rat and mouse models were parameterized to the extent possible on the basis of in vitro metabolic data. Where it was necessary to use in vivo data, extrapolation from rat to mouse was performed to evaluate the level of uncertainty in the human model. A kidney compartment and description of downstream metabolism were also included in the model to allow for eventual use of available urinary and blood biomarker data in animals and humans to calibrate the model for estimation of BD exposures and internal metabolite levels. Results from simulated inhalation exposures to BD indicate that incorporation of differential lung region metabolism is important in describing species differences in pulmonary response and that these differences may have implications for risk assessments of human exposures to BD.« less

A preliminary regional PBPK model of lung metabolism for improving species dependent descriptions of 1,3-butadiene and its metabolites

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

Campbell, Jerry; Van Landingham, Cynthia; Crowell, Susan

1,3-Butadiene (BD), a volatile organic chemical (VOC), is used in synthetic rubber production and other industrial processes. It is detectable at low levels in ambient air as well as in tobacco smoke and gasoline vapors. Inhalation exposures to high concentrations of BD have been associated with lung cancer in both humans and experimental animals, although differences in species sensitivity have been observed. Metabolically active lung cells such as Pulmonary Type I and Type II epithelial cells and club cells (Clara cells) 1 are potential targets of BD metabolite-induced toxicity. Metabolic capacities of these cells, their regional densities, and distributions varymore » throughout the respiratory tract as well as between species and cell types. Here we present a physiologically based pharmacokinetic (PBPK) model for BD that includes a regional model of lung metabolism, based on a previous model for styrene, to provide species-dependent descriptions of BD metabolism in the mouse, rat, and human. Since there are no in vivo data on BD pharmacokinetics in the human, the rat and mouse models were parameterized to the extent possible on the basis of in vitro metabolic data. Where it was necessary to use in vivo data, extrapolation from rat to mouse was performed to evaluate the level of uncertainty in the human model. A kidney compartment and description of downstream metabolism were also included in the model to allow for eventual use of available urinary and blood biomarker data in animals and humans to calibrate the model for estimation of BD exposures and internal metabolite levels. Results from simulated inhalation exposures to BD indicate that incorporation of differential lung region metabolism is important in describing species differences in pulmonary response and that these differences may have implications for risk assessments of human exposures to BD.« less

Multiscale Multiphysics and Multidomain Models I: Basic Theory

PubMed Central

Wei, Guo-Wei

2013-01-01

This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, physical and biological systems, such as fuel cells, solar cells, nanofluidics, ion channels, viruses, RNA polymerases, molecular motors and large macromolecular complexes. The essential idea is to make use of the differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain of solvent from the microscopic domain of solute, and dynamically couple continuum and discrete descriptions. Our main strategy is to construct energy functionals to put on an equal footing of multiphysics, including polar (i.e., electrostatic) solvation, nonpolar solvation, chemical potential, quantum mechanics, fluid mechanics, molecular mechanics, coarse grained dynamics and elastic dynamics. The variational principle is applied to the energy functionals to derive desirable governing equations, such as multidomain Laplace-Beltrami (LB) equations for macromolecular morphologies, multidomain Poisson-Boltzmann (PB) equation or Poisson equation for electrostatic potential, generalized Nernst-Planck (NP) equations for the dynamics of charged solvent species, generalized Navier-Stokes (NS) equation for fluid dynamics, generalized Newton's equations for molecular dynamics (MD) or coarse-grained dynamics and equation of motion for elastic dynamics. Unlike the classical PB equation, our PB equation is an integral-differential equation due to solvent-solute interactions. To illustrate the proposed formalism, we have explicitly constructed three models, a multidomain solvation model, a multidomain charge transport model and a multidomain chemo-electro-fluid-MD-elastic model. Each solute domain is equipped with distinct surface tension, pressure, dielectric function, and charge density distribution. In addition to long-range Coulombic interactions, various non-electrostatic solvent-solute interactions are considered in the present modeling. We demonstrate the consistency between the non-equilibrium charge transport model and the equilibrium solvation model by showing the systematical reduction of the former to the latter at equilibrium. This paper also offers a brief review of the field. PMID:25382892

Multiscale Multiphysics and Multidomain Models I: Basic Theory.

PubMed

Wei, Guo-Wei

2013-12-01

This work extends our earlier two-domain formulation of a differential geometry based multiscale paradigm into a multidomain theory, which endows us the ability to simultaneously accommodate multiphysical descriptions of aqueous chemical, physical and biological systems, such as fuel cells, solar cells, nanofluidics, ion channels, viruses, RNA polymerases, molecular motors and large macromolecular complexes. The essential idea is to make use of the differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain of solvent from the microscopic domain of solute, and dynamically couple continuum and discrete descriptions. Our main strategy is to construct energy functionals to put on an equal footing of multiphysics, including polar (i.e., electrostatic) solvation, nonpolar solvation, chemical potential, quantum mechanics, fluid mechanics, molecular mechanics, coarse grained dynamics and elastic dynamics. The variational principle is applied to the energy functionals to derive desirable governing equations, such as multidomain Laplace-Beltrami (LB) equations for macromolecular morphologies, multidomain Poisson-Boltzmann (PB) equation or Poisson equation for electrostatic potential, generalized Nernst-Planck (NP) equations for the dynamics of charged solvent species, generalized Navier-Stokes (NS) equation for fluid dynamics, generalized Newton's equations for molecular dynamics (MD) or coarse-grained dynamics and equation of motion for elastic dynamics. Unlike the classical PB equation, our PB equation is an integral-differential equation due to solvent-solute interactions. To illustrate the proposed formalism, we have explicitly constructed three models, a multidomain solvation model, a multidomain charge transport model and a multidomain chemo-electro-fluid-MD-elastic model. Each solute domain is equipped with distinct surface tension, pressure, dielectric function, and charge density distribution. In addition to long-range Coulombic interactions, various non-electrostatic solvent-solute interactions are considered in the present modeling. We demonstrate the consistency between the non-equilibrium charge transport model and the equilibrium solvation model by showing the systematical reduction of the former to the latter at equilibrium. This paper also offers a brief review of the field.

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

Waste Form and Indrift Colloids-Associated Radionuclide Concentrations: Abstraction and Summary

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

R. Aguilar

This Model Report describes the analysis and abstractions of the colloids process model for the waste form and engineered barrier system components of the total system performance assessment calculations to be performed with the Total System Performance Assessment-License Application model. Included in this report is a description of (1) the types and concentrations of colloids that could be generated in the waste package from degradation of waste forms and the corrosion of the waste package materials, (2) types and concentrations of colloids produced from the steel components of the repository and their potential role in radionuclide transport, and (3) typesmore » and concentrations of colloids present in natural waters in the vicinity of Yucca Mountain. Additionally, attachment/detachment characteristics and mechanisms of colloids anticipated in the repository are addressed and discussed. The abstraction of the process model is intended to capture the most important characteristics of radionuclide-colloid behavior for use in predicting the potential impact of colloid-facilitated radionuclide transport on repository performance.« less

Description-based reappraisal regulate the emotion induced by erotic and neutral images in a Chinese population.

PubMed

Peng, Jiaxin; Qu, Chen; Gu, Ruolei; Luo, Yue-Jia

2012-01-01

Previous emotion-regulation research has shown that the late positive potential (LPP) is sensitive to the down-regulation of emotion; however, whether LPP is also sensitive to the up-regulation of emotion remains unclear. The present study examined the description-based reappraisal effects on the up-regulation of positive emotions induced by erotic and neutral images in a Chinese population. Self-reported ratings and event-related potential (ERP) were recorded when subjects viewed pleasant and neutral images, which were shown after either a neutral or positive description. Self-reported results showed that images following positive descriptions were rated as more pleasant compared to images following neutral descriptions. ERP results revealed that the P2, P3, and slow wave (SW) components were larger for erotic pictures than for neutral pictures, while the positive description condition yielded attenuated erotic image-induced P2, P3 and SW and increased SW induced by neutral images. The results demonstrated that description-based reappraisal, as a method of reappraisal, significantly modulates the emotional experience and ERP responses to erotic and neutral images.

Description-based reappraisal regulate the emotion induced by erotic and neutral images in a Chinese population

PubMed Central

Peng, Jiaxin; Qu, Chen; Gu, Ruolei; Luo, Yue-Jia

2013-01-01

Previous emotion-regulation research has shown that the late positive potential (LPP) is sensitive to the down-regulation of emotion; however, whether LPP is also sensitive to the up-regulation of emotion remains unclear. The present study examined the description-based reappraisal effects on the up-regulation of positive emotions induced by erotic and neutral images in a Chinese population. Self-reported ratings and event-related potential (ERP) were recorded when subjects viewed pleasant and neutral images, which were shown after either a neutral or positive description. Self-reported results showed that images following positive descriptions were rated as more pleasant compared to images following neutral descriptions. ERP results revealed that the P2, P3, and slow wave (SW) components were larger for erotic pictures than for neutral pictures, while the positive description condition yielded attenuated erotic image-induced P2, P3 and SW and increased SW induced by neutral images. The results demonstrated that description-based reappraisal, as a method of reappraisal, significantly modulates the emotional experience and ERP responses to erotic and neutral images. PMID:23335894

Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models.

PubMed

Goyal, Puja; Qian, Hu-Jun; Irle, Stephan; Lu, Xiya; Roston, Daniel; Mori, Toshifumi; Elstner, Marcus; Cui, Qiang

2014-09-25

We discuss the description of water and hydration effects that employs an approximate density functional theory, DFTB3, in either a full QM or QM/MM framework. The goal is to explore, with the current formulation of DFTB3, the performance of this method for treating water in different chemical environments, the magnitude and nature of changes required to improve its performance, and factors that dictate its applicability to reactions in the condensed phase in a QM/MM framework. A relatively minor change (on the scale of kBT) in the O-H repulsive potential is observed to substantially improve the structural properties of bulk water under ambient conditions; modest improvements are also seen in dynamic properties of bulk water. This simple change also improves the description of protonated water clusters, a solvated proton, and to a more limited degree, a solvated hydroxide. By comparing results from DFTB3 models that differ in the description of water, we confirm that proton transfer energetics are adequately described by the standard DFTB3/3OB model for meaningful mechanistic analyses. For QM/MM applications, a robust parametrization of QM-MM interactions requires an explicit consideration of condensed phase properties, for which an efficient sampling technique was developed recently and is reviewed here. The discussions help make clear the value and limitations of DFTB3 based simulations, as well as the developments needed to further improve the accuracy and transferability of the methodology.

The Hyperbolic Higgs

NASA Astrophysics Data System (ADS)

Cohen, Timothy; Craig, Nathaniel; Giudice, Gian F.; McCullough, Matthew

2018-05-01

We introduce the Hyperbolic Higgs, a novel solution to the little hierarchy problem that features Standard Model neutral scalar top partners. At one-loop order, the protection from ultraviolet sensitivity is due to an accidental non-compact symmetry of the Higgs potential that emerges in the infrared. Once the general features of the effective description are detailed, a completion that relies on a five dimensional supersymmetric framework is provided. Novel phenomenology is compared and contrasted with the Twin Higgs scenario.

Deep hierarchical attention network for video description

NASA Astrophysics Data System (ADS)

Li, Shuohao; Tang, Min; Zhang, Jun

2018-03-01

Pairing video to natural language description remains a challenge in computer vision and machine translation. Inspired by image description, which uses an encoder-decoder model for reducing visual scene into a single sentence, we propose a deep hierarchical attention network for video description. The proposed model uses convolutional neural network (CNN) and bidirectional LSTM network as encoders while a hierarchical attention network is used as the decoder. Compared to encoder-decoder models used in video description, the bidirectional LSTM network can capture the temporal structure among video frames. Moreover, the hierarchical attention network has an advantage over single-layer attention network on global context modeling. To make a fair comparison with other methods, we evaluate the proposed architecture with different types of CNN structures and decoders. Experimental results on the standard datasets show that our model has a more superior performance than the state-of-the-art techniques.

A Novel Approach to Teach the Generation of Bioelectrical Potentials from a Descriptive and Quantitative Perspective

ERIC Educational Resources Information Center

Rodriguez-Falces, Javier

2013-01-01

In electrophysiology studies, it is becoming increasingly common to explain experimental observations using both descriptive methods and quantitative approaches. However, some electrophysiological phenomena, such as the generation of extracellular potentials that results from the propagation of the excitation source along the muscle fiber, are…

A review of models relevant to road safety.

PubMed

Hughes, B P; Newstead, S; Anund, A; Shu, C C; Falkmer, T

2015-01-01

It is estimated that more than 1.2 million people die worldwide as a result of road traffic crashes and some 50 million are injured per annum. At present some Western countries' road safety strategies and countermeasures claim to have developed into 'Safe Systems' models to address the effects of road related crashes. Well-constructed models encourage effective strategies to improve road safety. This review aimed to identify and summarise concise descriptions, or 'models' of safety. The review covers information from a wide variety of fields and contexts including transport, occupational safety, food industry, education, construction and health. The information from 2620 candidate references were selected and summarised in 121 examples of different types of model and contents. The language of safety models and systems was found to be inconsistent. Each model provided additional information regarding style, purpose, complexity and diversity. In total, seven types of models were identified. The categorisation of models was done on a high level with a variation of details in each group and without a complete, simple and rational description. The models identified in this review are likely to be adaptable to road safety and some of them have previously been used. None of systems theory, safety management systems, the risk management approach, or safety culture was commonly or thoroughly applied to road safety. It is concluded that these approaches have the potential to reduce road trauma. Copyright © 2014 Elsevier Ltd. All rights reserved.

Descriptive and Experimental Analyses of Potential Precursors to Problem Behavior

PubMed Central

Borrero, Carrie S.W; Borrero, John C

2008-01-01

We conducted descriptive observations of severe problem behavior for 2 individuals with autism to identify precursors to problem behavior. Several comparative probability analyses were conducted in addition to lag-sequential analyses using the descriptive data. Results of the descriptive analyses showed that the probability of the potential precursor was greater given problem behavior compared to the unconditional probability of the potential precursor. Results of the lag-sequential analyses showed a marked increase in the probability of a potential precursor in the 1-s intervals immediately preceding an instance of problem behavior, and that the probability of problem behavior was highest in the 1-s intervals immediately following an instance of the precursor. We then conducted separate functional analyses of problem behavior and the precursor to identify respective operant functions. Results of the functional analyses showed that both problem behavior and the precursor served the same operant functions. These results replicate prior experimental analyses on the relation between problem behavior and precursors and extend prior research by illustrating a quantitative method to identify precursors to more severe problem behavior. PMID:18468281

Atmospheric turbulence simulation for Shuttle orbiter

NASA Technical Reports Server (NTRS)

Tatom, F. B.; Smith, S. R.

1979-01-01

An improved non-recursive model for atmospheric turbulence along the flight path of the Shuttle Orbiter is developed which provides for simulation of instantaneous vertical and horizontal gusts at the vehicle center-of-gravity, and also for simulation of instantaneous gust gradients. Based on this model the time series for both gusts and gust gradients are generated and stored on a series of magnetic tapes. Section 2 provides a description of the various technical considerations associated with the turbulence simulation model. Included in this section are descriptions of the digital filter simulation model, the von Karman spectra with finite upper limits, and the final non recursive turbulence simulation model which was used to generate the time series. Section 2 provides a description of the various technical considerations associated with the turbulence simulation model. Included in this section are descriptions of the digial filter simulation model, the von Karman spectra with finite upper limits, and the final non recursive turbulence simulation model which was used to generate the time series. Section 3 provides a description of the time series as currently recorded on magnetic tape. Conclusions and recommendations are presented in Section 4.

Computer programs to predict induced effects of jets exhausting into a crossflow

NASA Technical Reports Server (NTRS)

Perkins, S. C., Jr.; Mendenhall, M. R.

1984-01-01

A user's manual for two computer programs was developed to predict the induced effects of jets exhausting into a crossflow. Program JETPLT predicts pressures induced on an infinite flat plate by a jet exhausting at angles to the plate and Program JETBOD, in conjunction with a panel code, predicts pressures induced on a body of revolution by a jet exhausting normal to the surface. Both codes use a potential model of the jet and adjacent surface with empirical corrections for the viscous or nonpotential effects. This program manual contains a description of the use of both programs, instructions for preparation of input, descriptions of the output, limitations of the codes, and sample cases. In addition, procedures to extend both codes to include additional empirical correlations are described.

The CSB Incident Screening Database: description, summary statistics and uses.

PubMed

Gomez, Manuel R; Casper, Susan; Smith, E Allen

2008-11-15

This paper briefly describes the Chemical Incident Screening Database currently used by the CSB to identify and evaluate chemical incidents for possible investigations, and summarizes descriptive statistics from this database that can potentially help to estimate the number, character, and consequences of chemical incidents in the US. The report compares some of the information in the CSB database to roughly similar information available from databases operated by EPA and the Agency for Toxic Substances and Disease Registry (ATSDR), and explores the possible implications of these comparisons with regard to the dimension of the chemical incident problem. Finally, the report explores in a preliminary way whether a system modeled after the existing CSB screening database could be developed to serve as a national surveillance tool for chemical incidents.

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy.

PubMed

Chaimovich, Aviel; Shell, M Scott

2009-03-28

Recent efforts have attempted to understand many of liquid water's anomalous properties in terms of effective spherically-symmetric pairwise molecular interactions entailing two characteristic length scales (so-called "core-softened" potentials). In this work, we examine the extent to which such simple descriptions of water are representative of the true underlying interactions by extracting coarse-grained potential functions that are optimized to reproduce the behavior of an all-atom model. To perform this optimization, we use a novel procedure based upon minimizing the relative entropy, a quantity that measures the extent to which a coarse-grained configurational ensemble overlaps with a reference all-atom one. We show that the optimized spherically-symmetric water models exhibit notable variations with the state conditions at which they were optimized, reflecting in particular the shifting accessibility of networked hydrogen bonding interactions. Moreover, we find that water's density and diffusivity anomalies are only reproduced when the effective coarse-grained potentials are allowed to vary with state. Our results therefore suggest that no state-independent spherically-symmetric potential can fully capture the interactions responsible for water's unique behavior; rather, the particular way in which the effective interactions vary with temperature and density contributes significantly to anomalous properties.

Modeling and simulation of charged particle beam transport in the UTA 2 meter Time of Flight Positron Annihilation Induced Auger Spectrometer

NASA Astrophysics Data System (ADS)

Joglekar, Prasad; Lim, Lawrence; Kalaskar, Sushant; Shastry, Karthik; Satyal, Suman; Weiss, Alexander

2010-10-01

Time of Flight Positron Annihilation Induced Auger Electron Spectroscopy (TOF PAES) is a surface analytical technique with high surface selectivity. Almost 95% of the PAES signal originates from the sample's topmost layer due to the trapping of positrons just above the surface in an image-potential well before annihilation. This talk presents a description of the TOF technique as the results of modeling of the charged particle transport used in the design of the 2 meter TOF-PAES system currently under construction at UTA.

MACCIS 2.0 - An Architecture Description Framework for Technical Infostructures and Their Enterprise Environment

DTIC Science & Technology

2004-06-01

Viewpoint Component Viewpoint View Architecture Description of Enterprise or Infostructure View Security Concern Business Security Model Business...security concern, when applied to the different viewpoints, addresses both stakeholders, and is described as a business security model or component...Viewpoint View Architecture Description of Enterprise or Infostructure View Security Concern Business Security Model Business Stakeholder IT Architect

Evaluation of Fish Passage at Whitewater Parks Using 2D and 3D Hydraulic Modeling

NASA Astrophysics Data System (ADS)

Hardee, T.; Nelson, P. A.; Kondratieff, M.; Bledsoe, B. P.

2016-12-01

In-stream whitewater parks (WWPs) are increasingly popular recreational amenities that typically create waves by constricting flow through a chute to increase velocities and form a hydraulic jump. However, the hydraulic conditions these structures create can limit longitudinal habitat connectivity and potentially inhibit upstream fish migration, especially of native fishes. An improved understanding of the fundamental hydraulic processes and potential environmental effects of whitewater parks is needed to inform management decisions about Recreational In-Channel Diversions (RICDs). Here, we use hydraulic models to compute a continuous and spatially explicit description of velocity and depth along potential fish swimming paths in the flow field, and the ensemble of potential paths are compared to fish swimming performance data to predict fish passage via logistic regression analysis. While 3d models have been shown to accurately predict trout movement through WWP structures, 2d methods can provide a more cost-effective and manager-friendly approach to assessing the effects of similar hydraulic structures on fish passage when 3d analysis in not feasible. Here, we use 2d models to examine the hydraulics in several WWP structures on the North Fork of the St. Vrain River at Lyons, Colorado, and we compare these model results to fish passage predictions from a 3d model. Our analysis establishes a foundation for a practical, transferable and physically-rigorous 2d modeling approach for mechanistically evaluating the effects of hydraulic structures on fish passage.

CRAC2 model description

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

Ritchie, L.T.; Alpert, D.J.; Burke, R.P.

1984-03-01

The CRAC2 computer code is a revised version of CRAC (Calculation of Reactor Accident Consequences) which was developed for the Reactor Safety Study. This document provides an overview of the CRAC2 code and a description of each of the models used. Significant improvements incorporated into CRAC2 include an improved weather sequence sampling technique, a new evacuation model, and new output capabilities. In addition, refinements have been made to the atmospheric transport and deposition model. Details of the modeling differences between CRAC2 and CRAC are emphasized in the model descriptions.

TOPICAL REVIEW: Quasielastic He atom scattering from surfaces: a stochastic description of the dynamics of interacting adsorbates

NASA Astrophysics Data System (ADS)

Martínez-Casado, R.; Vega, J. L.; Sanz, A. S.; Miret-Artés, S.

2007-08-01

The study of diffusion and low-frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and substrate-substrate interactions. In particular, the experimental broadening observed in the diffusive peak with increasing coverage is usually interpreted in terms of a dipole-dipole-like interaction among adsorbates via extensive molecular dynamics calculations within the Langevin framework. Here we present an alternative way to interpret this broadening by means of a purely stochastic description, namely the interacting single-adsorbate approximation, where two noise sources are considered: (1) a Gaussian white noise accounting for the surface friction and temperature, and (2) a white shot noise replacing the interaction potential between adsorbates. Standard Langevin numerical simulations for flat and corrugated surfaces (with a separable potential) illustrate the dynamics of Na atoms on a Cu(100) surface which fit fairly well to the analytical expressions issued from simple models (free particle and anharmonic oscillator) when the Gaussian approximation is assumed. A similar broadening is also expected for the frustrated translational mode peaks.

Turbofan forced mixer lobe flow modeling. 2: Three-dimensional inviscid mixer analysis (FLOMIX)

NASA Technical Reports Server (NTRS)

Barber, T.

1988-01-01

A three-dimensional potential analysis (FLOMIX) was formulated and applied to the inviscid flow over a turbofan foced mixer. The method uses a small disturbance formulation to analytically uncouple the circumferential flow from the radial and axial flow problem, thereby reducing the analysis to the solution of a series of axisymmetric problems. These equations are discretized using a flux volume formulation along a Cartesian grid. The method extends earlier applications of the Cartesian method to complex cambered geometries. The effects of power addition are also included within the potential formulation. Good agreement is obtained with an alternate small disturbance analysis for a high penetration symmetric mixer in a planar duct. In addition, calculations showing pressure distributions and induced secondary vorticity fields are presented for practical trubofan mixer configurations, and where possible, comparison was made with available experimental data. A detailed description of the required data input and coordinate definition is presented along with a sample data set for a practical forced mixer configuration. A brief description of the program structure and subroutines is also provided.

Time-dependent spin-density-functional-theory description of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2017-09-01

Theoretical total cross-section results for all ionization and capture processes in the He+-He collision system are presented in the approximate impact energy range of 10-1000 keV/amu. Calculations were performed within the framework of time-dependent spin-density functional theory. The Krieger-Li-Iafrate approximation was used to determine an accurate exchange-correlation potential in the exchange-only limit. The results of two models, one where electron translation factors in the orbitals used to calculate the potential are ignored and another where partial electron translation factors are included, are compared with available experimental data as well as a selection of previous theoretical calculations.

Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles

NASA Astrophysics Data System (ADS)

Shchekin, Alexander K.; Lebedeva, Tatiana S.

2017-03-01

A numerical study of size-dependent effects in the thermodynamics of a small droplet formed around a solid nanoparticle has been performed within the square-gradient density functional theory. The Lennard-Jones fluid with the Carnahan-Starling model for the hard-sphere contribution to intermolecular interaction in liquid and vapor phases and interfaces has been used for description of the condensate. The intermolecular forces between the solid core and condensate molecules have been taken into account with the help of the Lennard-Jones part of the total molecular potential of the core. The influence of the electric charge of the particle has been considered under assumption of the central Coulomb potential in the medium with dielectric permittivity depending on local condensate density. The condensate density profiles and equimolecular radii for equilibrium droplets at different values of the condensate chemical potential have been computed in the cases of an uncharged solid core with the molecular potential, a charged core without molecular potential, and a core with joint action of the Coulomb and molecular potentials. The appearance of stable equilibrium droplets even in the absence of the electric charge has been commented. As a next step, the capillary, disjoining pressure, and electrostatic contributions to the condensate chemical potential have been considered and compared with the predictions of classical thermodynamics in a wide range of values of the droplet and the particle equimolecular radii. With the help of the found dependence of the condensate chemical potential in droplet on the droplet size, the activation barrier for nucleation on uncharged and charged particles has been computed as a function of the vapor supersaturation. Finally, the work of droplet formation and the work of wetting the particle have been found as functions of the droplet size.

Orientation independence of single-vacancy and single-ion permeability ratios.

PubMed Central

McGill, P; Schumaker, M F

1995-01-01

Single-vacancy models have been proposed as open channel permeation mechanisms for K+ channels. Single-ion models have been used to describe permeation through Na+ channels. This paper demonstrates that these models have a distinctive symmetry property. Their permeability ratios, measured under biionic conditions, are independent of channel orientation when the reversal potential is zero. This symmetry is a property of general m-site single-vacancy channels, m-site shaking-stack channels, as well as m-site single-ion channels. An experimental finding that the permeability ratios of a channel did not have this symmetry would provide evidence that a single-vacancy or single-ion model is an incorrect or incomplete description of permeation. Images FIGURE 1 PMID:7669913

Evaluation of Terrestrial Carbon Cycle with the Land Use Harmonization Dataset

NASA Astrophysics Data System (ADS)

Sasai, T.; Nemani, R. R.

2017-12-01

CO2 emission by land use and land use change (LULUC) has still had a large uncertainty (±50%). We need to more accurately reveal a role of each LULUC process on terrestrial carbon cycle, and to develop more complicated land cover change model, leading to improve our understanding of the mechanism of global warming. The existing biosphere model studies do not necessarily have enough major LULUC process in the model description (e.g., clear cutting and residual soil carbon). The issue has the potential for causing an underestimation of the effect of LULUC on the global carbon exchange. In this study, the terrestrial biosphere model was modified with several LULUC processes according to the land use harmonization data set. The global mean LULUC emission from the year 1850 to 2000 was 137.2 (PgC 151year-1), and we found the noticeable trend in tropical region. As with the case of primary production in the existing studies, our results emphasized the role of tropical forest on wood productization and residual soil organic carbon by cutting. Global mean NEP was decreased by LULUC. NEP is largely affected by decreasing leaf biomass (photosynthesis) by deforestation process and increasing plant growth rate by regrowth process. We suggested that the model description related to deforestation, residual soil decomposition, wood productization and plant regrowth is important to develop a biosphere model for estimating long-term global carbon cycle.

Influence of biological and social-historical variables on the time taken to describe an angiosperm.

PubMed

Cavallin, Evelin K S; Munhoz, Cássia B R; Harris, Stephen A; Villarroel, Daniel; Proença, Carolyn E B

2016-11-01

By convention, scientific naming of angiosperm species began in 1753; it is estimated that 10-20% of species remain undescribed. To complete this task before rare, undescribed species go extinct, a better understanding of the description process is needed. The South American Cerrado biodiversity hotspot was considered a suitable model due to a high diversity of plants, habitats, and social history of species description. A randomized sample of 214 species (2% of the angiosperm flora) and 22 variables were analyzed using multivariate analyses and analysis of variance. Plants with wide global distributions, recorded from many areas, and above 2.6 m were described significantly earlier than narrowly distributed, uncommon species of smaller stature. The beginning of the career of the botanist who first collected the species was highly significant, with an average delay between first collection and description of 29 yr, and between type collection and description 19 yr; standard deviations were high and rose over time. Over a third of first collections were not cited in descriptions. Trends such as scientific specialization and decline of undescribed species were highlighted. Descriptions that involved potential collaboration between collectors and authors were significantly slower than those that did not. Results support four recommendations to hasten discovery of new species: (1) preferential collecting of plants below 2.6 m, at least in the Cerrado; (2) access to undetermined material in herbaria; (3) fieldwork in areas where narrow-endemic species occur; (4) fieldwork by knowledgeable botanists followed by descriptive activity by the same. © 2016 Proenca et al. Published by the Botanical Society of America. This work is licensed under a Creative Commons Attribution License (CC-BY-NC).

Data Association Algorithms for Tracking Satellites

DTIC Science & Technology

2013-03-27

validation of the new tools. The description provided here includes the mathematical back ground and description of the models implemented, as well as a...simulation development. This work includes the addition of higher-fidelity models in CU-TurboProp and validation of the new tools. The description...ode45(), used in Ananke, and (3) provide the necessary inputs to the bidirectional reflectance distribution function ( BRDF ) model provided by Pacific

Utility of an emulation and simulation computer model for air revitalization system hardware design, development, and test

NASA Technical Reports Server (NTRS)

Yanosy, J. L.; Rowell, L. F.

1985-01-01

Efforts to make increasingly use of suitable computer programs in the design of hardware have the potential to reduce expenditures. In this context, NASA has evaluated the benefits provided by software tools through an application to the Environmental Control and Life Support (ECLS) system. The present paper is concerned with the benefits obtained by an employment of simulation tools in the case of the Air Revitalization System (ARS) of a Space Station life support system. Attention is given to the ARS functions and components, a computer program overview, a SAND (solid amine water desorbed) bed model description, a model validation, and details regarding the simulation benefits.

Demands on Intranets — Viable System Model as a Foundation for Intranet Design

NASA Astrophysics Data System (ADS)

Amcoff Nyström, Christina

2006-06-01

The number of Intranets increases in organizations but their potential to support viability is not fully exploited. The cybernetic model, the Viable System Model, has not been connected to the Intranet concept before. Characteristics of the VSM, such as highlighting the importance of production, monitoring of production units through Early Warning Systems, autonomy and empowerment, are used as patterns and a base for de-signing essential parts and/or functions of an Intranet. The result is a brief description of functions vital to the operational parts of organizations. Examples are Early Warning Systems, control systems, "gate-keepers," amplifying and damping information to and from the organization and "agents" supporting search abilities on an Intranet.

Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces.

PubMed

Meyer, Jörg; Reuter, Karsten

2014-04-25

We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions to the interaction potential provides a quantitative description of both electronic and phononic band structure. Application to the dissociation of O2 at Pd(100) predicts translationally "hot" oxygen adsorbates as a consequence of the released adsorption energy (ca. 2.6 eV). This finding questions the instant thermalization of reaction enthalpies generally assumed in models of heterogeneous catalysis. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Uncovering the Hidden Dimensions of Meaning in Descriptions of Educational Practice.

ERIC Educational Resources Information Center

Harris, Ilene B.

Descriptions of educational practice offer an array of important, but typically hidden dimensions of meaning which provide potentially rich resources for understanding the practices. This paper illustrates: (1) how analysis, interpretations, and assessments interpenetrate what appear to be descriptions and suggest how readers can tease out these…

The development of interior noise and vibration criteria

NASA Technical Reports Server (NTRS)

Leatherwood, J. D.; Clevenson, S. A.; Stephens, D. G.

1990-01-01

A generalized model was developed for estimating passenger discomfort response to combined noise and vibration. This model accounts for broadband noise and vibration spectra and multiple axes of vibration as well as the interactive effects of combined noise and vibration. The model has the unique capability of transforming individual components of noise/vibration environment into subjective comfort units and then combining these comfort units to produce a total index of passenger discomfort and useful sub-indices that typify passenger comfort within the environment. An overview of the model development is presented including the methodology employed, major elements of the model, model applications, and a brief description of a commercially available portable ride comfort meter based directly upon the model algorithms. Also discussed are potential criteria formats that account for the interactive effects of noise and vibration on human discomfort response.

NASA AVOSS Fast-Time Wake Prediction Models: User's Guide

NASA Technical Reports Server (NTRS)

Ahmad, Nash'at N.; VanValkenburg, Randal L.; Pruis, Matthew

2014-01-01

The National Aeronautics and Space Administration (NASA) is developing and testing fast-time wake transport and decay models to safely enhance the capacity of the National Airspace System (NAS). The fast-time wake models are empirical algorithms used for real-time predictions of wake transport and decay based on aircraft parameters and ambient weather conditions. The aircraft dependent parameters include the initial vortex descent velocity and the vortex pair separation distance. The atmospheric initial conditions include vertical profiles of temperature or potential temperature, eddy dissipation rate, and crosswind. The current distribution includes the latest versions of the APA (3.4) and the TDP (2.1) models. This User's Guide provides detailed information on the model inputs, file formats, and the model output. An example of a model run and a brief description of the Memphis 1995 Wake Vortex Dataset is also provided.

Thermodynamics of adaptive molecular resolution.

PubMed

Delgado-Buscalioni, R

2016-11-13

A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U (1) -U (0) The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

{alpha}+{alpha} scattering reexamined in the context of the Sao Paulo potential

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

Chamon, L. C.; Gasques, L. R.; Carlson, B. V.

2011-03-15

We have analyzed a large set of {alpha}+{alpha} elastic scattering data for bombarding energies ranging from 0.6 to 29.5 MeV. Because of the complete lack of open reaction channels, the optical interaction at these energies must have a vanishing imaginary part. Thus, this system is particularly important because the corresponding elastic scattering cross sections are very sensitive to the real part of the interaction. The data were analyzed in the context of the velocity-dependent Sao Paulo potential, which is a successful theoretical model for the description of heavy-ion reactions from sub-barrier to intermediate energies. We have verified that, even inmore » this low-energy region, the velocity dependence of the model is quite important for describing the data of the {alpha}+{alpha} system.« less

Inflation from higher dimensions

NASA Astrophysics Data System (ADS)

Nakada, Hiroshi; Ketov, Sergei V.

2017-12-01

We derive the scalar potential in four spacetime dimensions from an eight-dimensional (R +γ R4-2 Λ -F42) gravity model in the presence of the 4-form F4, with the (modified gravity) coupling constant γ and the cosmological constant Λ , by using the flux compactification of four extra dimensions on a 4-sphere with the warp factor. The scalar potential depends upon two scalar fields: the scalaron and the 4-sphere volume modulus. We demonstrate that it gives rise to a viable description of cosmological inflation in the early universe, with the scalaron playing the role of inflaton and the volume modulus to be (almost) stabilized at its minimum. We also speculate about a possibility of embedding our model in eight dimensions into a modified eight-dimensional supergavity that, in its turn, arises from a modified eleven-dimensional supergravity.

Representing Plant Hydraulics in a Global Model: Updates to the Community Land Model

NASA Astrophysics Data System (ADS)

Kennedy, D.; Swenson, S. C.; Oleson, K. W.; Lawrence, D. M.; Fisher, R.; Gentine, P.

2017-12-01

In previous versions, the Community Land Model has used soil moisture to stand in for plant water status, with transpiration and photosynthesis driven directly by soil water potential. This eschews significant literature demonstrating the importance of plant hydraulic traits in the dynamics of water flow through the soil-plant-atmosphere continuum and in the regulation of stomatal aperture. In this study we install a simplified hydraulic framework to represent vegetation water potential and to regulate root water uptake and turbulent fluxes. Plant hydraulics allow for a more explicit representation of plant water status, which improves the physical basis for many processes represented in CLM. This includes root water uptake and the attenuation of photosynthesis and transpiration with drought. Model description is accompanied by results from a point simulation based at the Caxiuanã flux tower site in Eastern Amazonia, covering a throughfall exclusion experiment from 2001-2003. Including plant hydraulics improves the response to drought forcing compared to previous versions of CLM. Parameter sensitivity is examined at the same site and presented in the context of estimating hydraulic parameters in a global model.

A UML model for the description of different brain-computer interface systems.

PubMed

Quitadamo, Lucia Rita; Abbafati, Manuel; Saggio, Giovanni; Marciani, Maria Grazia; Cardarilli, Gian Carlo; Bianchi, Luigi

2008-01-01

BCI research lacks a universal descriptive language among labs and a unique standard model for the description of BCI systems. This results in a serious problem in comparing performances of different BCI processes and in unifying tools and resources. In such a view we implemented a Unified Modeling Language (UML) model for the description virtually of any BCI protocol and we demonstrated that it can be successfully applied to the most common ones such as P300, mu-rhythms, SCP, SSVEP, fMRI. Finally we illustrated the advantages in utilizing a standard terminology for BCIs and how the same basic structure can be successfully adopted for the implementation of new systems.

Characterization of Anaerobic Chemical Processes in Reservoirs: Problem Description and Conceptual Model Formulation.

DTIC Science & Technology

1981-04-01

also found that almost all the Fe in soil solution was complexed with organic mat- ter. The high degree of Fe complexing in soil solution was...range of pH, the potentials were in conformity with the theoretical slope of 0.06. 45. When a soil is submerged, soil solution concentrations of...Ponnanperuma 1972). Low temperatures lead to extensive accumula- tion of organic acids in the soil solution (International Rice Research Institute (IRRI) 1969

Iterative combining rules for the van der Waals potentials of mixed rare gas systems

NASA Astrophysics Data System (ADS)

Wei, L. M.; Li, P.; Tang, K. T.

2017-05-01

An iterative procedure is introduced to make the results of some simple combining rules compatible with the Tang-Toennies potential model. The method is used to calculate the well locations Re and the well depths De of the van der Waals potentials of the mixed rare gas systems from the corresponding values of the homo-nuclear dimers. When the ;sizes; of the two interacting atoms are very different, several rounds of iteration are required for the results to converge. The converged results can be substantially different from the starting values obtained from the combining rules. However, if the sizes of the interacting atoms are close, only one or even no iteration is necessary for the results to converge. In either case, the converged results are the accurate descriptions of the interaction potentials of the hetero-nuclear dimers.

New approaches to the representation and analysis of phenotype knowledge in human diseases and their animal models.

PubMed

Schofield, Paul N; Sundberg, John P; Hoehndorf, Robert; Gkoutos, Georgios V

2011-09-01

The systematic investigation of the phenotypes associated with genotypes in model organisms holds the promise of revealing genotype-phenotype relations directly and without additional, intermediate inferences. Large-scale projects are now underway to catalog the complete phenome of a species, notably the mouse. With the increasing amount of phenotype information becoming available, a major challenge that biology faces today is the systematic analysis of this information and the translation of research results across species and into an improved understanding of human disease. The challenge is to integrate and combine phenotype descriptions within a species and to systematically relate them to phenotype descriptions in other species, in order to form a comprehensive understanding of the relations between those phenotypes and the genotypes involved in human disease. We distinguish between two major approaches for comparative phenotype analyses: the first relies on evolutionary relations to bridge the species gap, while the other approach compares phenotypes directly. In particular, the direct comparison of phenotypes relies heavily on the quality and coherence of phenotype and disease databases. We discuss major achievements and future challenges for these databases in light of their potential to contribute to the understanding of the molecular mechanisms underlying human disease. In particular, we discuss how the use of ontologies and automated reasoning can significantly contribute to the analysis of phenotypes and demonstrate their potential for enabling translational research.

Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

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

Berardo, Enrico; Hu, Hanshi; Shevlin, S. A.

2014-03-11

We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles through a comparison with results from Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that for most TiO2 nanoparticles TD-DFT calculations with commonly used exchange-correlation (XC-)potentials (e.g. B3LYP) and EOM-CC methods give qualitatively similar results. Importantly, however, we also show that for an important subset of structures, TD-DFT gives qualitatively different results depending upon the XC-potential used and that in this case only TD-CAM-B3LYP and TD-BHLYP calculations yield results that are consistent with those obtained usingmore » EOM-CC theory. Moreover, we demonstrate that the discrepancies for such structures arise from a particular combination of defects, excitations involving which are charge-transfer excitations and hence are poorly described by XC-potentials that contain no or low fractions of Hartree-Fock like exchange. Finally, we discuss that such defects are readily healed in the presence of ubiquitously present water and that as a result the description of vertical low-energy excitations for hydrated TiO2 nanoparticles is hence non-problematic.« less

A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier

NASA Astrophysics Data System (ADS)

Ryng, Stanisław; Zimecki, Michał; Jezierska-Mazzarello, Aneta; Panek, Jarosław J.; Mączyński, Marcin; Głowiak, Tadeusz; Sawka-Dobrowolska, Wanda; Koll, Aleksander

2011-07-01

A new potential lead structure with immunological activity, 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate, was synthesized. A detailed description of synthesis is presented together with X-ray structural analysis. In vitro assays showed that the compound had a potent immunosuppressive activity. Next, Density Functional Theory (DFT) was employed to shed a light on molecular properties of the investigated isoxazole derivative. The molecular modeling part included geometric as well as electronic structure descriptions: (i) the conformational analysis was performed to localize the most appropriate conformation; (ii) the coordination energy and Basis Set Superposition Error (BSSE) were estimated for the complex of the isoxazole derivative interacting with water molecule; (iii) the potential energy distribution was used to assign molecular vibrations, and NBO population analysis served to describe the electronic structure; (iv) the electrostatic potential map was generated to provide the graphical presentation of regions exposed for intermolecular interactions. The contacts between the water molecule and the nitrogen atom of the isoxazole ring edge were present in the solid phase. On the other hand, the theoretical DFT prediction was that the oxygen atom of the edge should form a more stable complex with the water molecule.

A new DFT approach to model small polarons in oxides with proper account for long-range polarization

NASA Astrophysics Data System (ADS)

Kokott, Sebastian; Levchenko, Sergey V.; Scheffler, Matthias; Theory Department Team

In this work, we address two important challenges in the DFT description of small polarons (excess charges localized within one unit cell): sensitivity to the errors in exchange-correlation (XC) treatment and finite-size effects in supercell calculations. The polaron properties are obtained using a modified neutral potential-energy surface (PES). Using the hybrid HSE functional and considering the whole range 0 <= α <= 1 , we show that the modified PES model significantly reduces the dependence of the polaron level and binding energy in MgO and TiO2 on the XC functional. It does not eliminate the dependence on supercell size. Based on Pekar's model, we derive the proper long-range behavior of the polaron and a finite-size correction that allows to obtain the polaron properties in the dilute limit (tested for supercells containing up to 1,000 atoms). The developed approach reduces drastically the computational time for exploring the polaron PES, and gives a consistent description of polarons for the whole range of α. It allowed us to find a self-trapped hole in MgO that is noticeably more stable than reported previously. partially supported by UniCat (Deutsche Forschungsgemeinschaft).

Evaluation of Alcohol-Related Personalized Normative Feedback With and Without an Injunctive Message

PubMed Central

Steers, Mai-Ly N.; Coffman, Amelia D.; Wickham, Robert E.; Bryan, Jennifer L.; Caraway, Lisa; Neighbors, Clayton

2016-01-01

Objective: Personalized normative feedback (PNF) has been used extensively to reduce alcohol consumption, particularly among heavy drinkers. However, the majority of PNF studies have used only descriptive norms (real or perceived pervasiveness of a given behavior). The purpose of the current study was to explore the efficacy of PNF both with and without an injunctive message indicating approval or disapproval based on the participants’ standing relative to other students’ drinking levels. This randomized trial evaluated two brief web-based alcohol intervention conditions (descriptive-norms-feedback–only condition versus a descriptive-plus-injunctive-message condition relative to an assessment-only control condition). Method: Participants included 176 students who had reported at least one heavy drinking episode in the past month. Participants completed baseline and follow-up assessments of perceived norms and drinking. Follow-up assessments were completed at 2 weeks post-intervention by 165 (94%) participants. Results: Analyses were conducted using zero-inflated negative binomial regression models. As expected, the descriptive-norms–only condition was effective in reducing drinking among heavier baseline drinkers at follow-up relative to the control condition. However, contrary to expectations, the descriptive-plus-injunctive-message condition did not predict less drinking at follow-up. Conclusions: This study was unique in using an injunctive message as an adjunct to descriptive-norms feedback within the context of drinking. Findings highlight the need for additional research into the role of defensiveness, which may serve as an impediment to using injunctive norms/messages in interventions for problematic substance use and other potentially stigmatizing behaviors. PMID:26997192

Dirac bubble potential for He-He and inadequacies in the continuum: Comparing an analytic model with elastic collision experiments

NASA Astrophysics Data System (ADS)

Chrysos, Michael

2017-01-01

We focus on the long-pending issue of the inadequacy of the Dirac bubble potential model in the description of He-He interactions in the continuum [L. L. Lohr and S. M. Blinder, Int. J. Quantum Chem. 53, 413 (1995)]. We attribute this failure to the lack of a potential wall to mimic the onset of the repulsive interaction at close range separations. This observation offers the explanation to why this excessively simple model proves incapable of quantitatively reproducing previous experimental findings of glory scattering in He-He, although being notorious for its capability of reproducing several distinctive features of the atomic and isotopic helium dimers and trimers [L. L. Lohr and S. M. Blinder, Int. J. Quantum Chem. 90, 419 (2002)]. Here, we show that an infinitely high, energy-dependent potential wall of properly calculated thickness rc(E) taken as a supplement to the Dirac bubble potential suffices for agreement with variable-energy elastic collision cross section experiments for 4He-4He, 3He-4He, and 3He-3He [R. Feltgen et al., J. Chem. Phys. 76, 2360 (1982)]. In the very low energy regime, consistency is found between the Dirac bubble potential (to which our extended model is shown to reduce) and cold collision experiments [J. C. Mester et al., Phys. Rev. Lett. 71, 1343 (1993)]; this consistency, which in this regime lends credence to the Dirac bubble potential, was never noticed by its authors. The revised model being still analytic is of high didactical value while expected to increase in predictive power relative to other appraisals.

Dissociation of heavy quarkonium in hot QCD medium in a quasiparticle model

NASA Astrophysics Data System (ADS)

Agotiya, Vineet Kumar; Chandra, Vinod; Jamal, M. Yousuf; Nilima, Indrani

2016-11-01

Following a recent work on the effective description of the equations of state for hot QCD obtained from a hard thermal loop expression for the gluon self-energy, in terms of the quasigluons and quasiquarks and antiquarks with respective effective fugacities, the dissociation process of heavy quarkonium in hot QCD medium has been investigated. This has been done by investigating the medium modification to a heavy quark potential. The medium-modified potential has a quite different form (a long-range Coulomb tail in addition to the usual Yukawa term) in contrast to the usual picture of Debye screening. The flavor dependence binding energies of the heavy quarkonia states and the dissociation temperature have been obtained by employing the Debye mass for pure gluonic and full QCD case computed employing the quasiparticle picture. Thus, estimated dissociation patterns of the charmonium and bottomonium states, considering Debye mass from different approaches in the pure gluonic case and full QCD, have shown good agreement with the other potential model studies.

Overrepresentation of extreme events in decision making reflects rational use of cognitive resources.

PubMed

Lieder, Falk; Griffiths, Thomas L; Hsu, Ming

2018-01-01

People's decisions and judgments are disproportionately swayed by improbable but extreme eventualities, such as terrorism, that come to mind easily. This article explores whether such availability biases can be reconciled with rational information processing by taking into account the fact that decision makers value their time and have limited cognitive resources. Our analysis suggests that to make optimal use of their finite time decision makers should overrepresent the most important potential consequences relative to less important, put potentially more probable, outcomes. To evaluate this account, we derive and test a model we call utility-weighted sampling. Utility-weighted sampling estimates the expected utility of potential actions by simulating their outcomes. Critically, outcomes with more extreme utilities have a higher probability of being simulated. We demonstrate that this model can explain not only people's availability bias in judging the frequency of extreme events but also a wide range of cognitive biases in decisions from experience, decisions from description, and memory recall. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

PubMed Central

2016-01-01

Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought “universal model” capable of describing the behavior of water under different conditions and in different environments. PMID:27186804

A multichain polymer slip-spring model with fluctuating number of entanglements for linear and nonlinear rheology

DOE PAGES

Ramírez-Hernández, Abelardo; Peters, Brandon L.; Andreev, Marat; ...

2015-12-15

A theoretically informed entangled polymer simulation approach is presented for description of the linear and non-linear rheology of entangled polymer melts. The approach relies on a many-chain representation and introduces the topological effects that arise from the non-crossability of molecules through effective fluctuating interactions, mediated by slip-springs, between neighboring pairs of macromolecules. The total number of slip-springs is not preserved but, instead, it is controlled through a chemical potential that determines the average molecular weight between entanglements. The behavior of the model is discussed in the context of a recent theory for description of homogeneous materials, and its relevance ismore » established by comparing its predictions to experimental linear and non-linear rheology data for a series of well-characterized linear polyisoprene melts. Furthermore, the results are shown to be in quantitative agreement with experiment and suggest that the proposed formalism may also be used to describe the dynamics of inhomogeneous systems, such as composites and copolymers. Importantly, the fundamental connection made here between our many-chain model and the well-established, thermodynamically consistent single-chain mean-field models provides a path to systematic coarse-graining for prediction of polymer rheology in structurally homogeneous and heterogeneous materials.« less

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

Update on Small Modular Reactors Dynamic System Modeling Tool: Web Application

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

Hale, Richard Edward; Cetiner, Sacit M.; Fugate, David L.

Previous reports focused on the development of component and system models as well as end-to-end system models using Modelica and Dymola for two advanced reactor architectures: (1) Advanced Liquid Metal Reactor and (2) fluoride high-temperature reactor (FHR). The focus of this report is the release of the first beta version of the web-based application for model use and collaboration, as well as an update on the FHR model. The web-based application allows novice users to configure end-to-end system models from preconfigured choices to investigate the instrumentation and controls implications of these designs and allows for the collaborative development of individualmore » component models that can be benchmarked against test systems for potential inclusion in the model library. A description of this application is provided along with examples of its use and a listing and discussion of all the models that currently exist in the library.« less

Hydrogeology, hydrologic effects of development, and simulation of groundwater flow in the Borrego Valley, San Diego County, California

USGS Publications Warehouse

Faunt, Claudia C.; Stamos, Christina L.; Flint, Lorraine E.; Wright, Michael T.; Burgess, Matthew K.; Sneed, Michelle; Brandt, Justin; Martin, Peter; Coes, Alissa L.

2015-11-24

This report documents and presents (1) an analysis of the conceptual model, (2) a description of the hydrologic features, (3) a compilation and analysis of water-quality data, (4) the measurement and analysis of land subsidence by using geophysical and remote sensing techniques, (5) the development and calibration of a two-dimensional borehole-groundwater-flow model to estimate aquifer hydraulic conductivities, (6) the development and calibration of a three-dimensional (3-D) integrated hydrologic flow model, (7) a water-availability analysis with respect to current climate variability and land use, and (8) potential future management scenarios. The integrated hydrologic model, referred to here as the “Borrego Valley Hydrologic Model” (BVHM), is a tool that can provide results with the accuracy needed for making water-management decisions, although potential future refinements and enhancements could further improve the level of spatial and temporal resolution and model accuracy. Because the model incorporates time-varying inflows and outflows, this tool can be used to evaluate the effects of temporal changes in recharge and pumping and to compare the relative effects of different water-management scenarios on the aquifer system. Overall, the development of the hydrogeologic and hydrologic models, data networks, and hydrologic analysis provides a basis for assessing surface and groundwater availability and potential water-resource management guidelines.

Density functional theory for the description of spherical non-associating monomers in confined media using the SAFT-VR equation of state and weighted density approximations.

PubMed

Malheiro, Carine; Mendiboure, Bruno; Plantier, Frédéric; Blas, Felipe J; Miqueu, Christelle

2014-04-07

As a first step of an ongoing study of thermodynamic properties and adsorption of complex fluids in confined media, we present a new theoretical description for spherical monomers using the Statistical Associating Fluid Theory for potential of Variable Range (SAFT-VR) and a Non-Local Density Functional Theory (NLDFT) with Weighted Density Approximations (WDA). The well-known Modified Fundamental Measure Theory is used to describe the inhomogeneous hard-sphere contribution as a reference for the monomer and two WDA approaches are developed for the dispersive terms from the high-temperature Barker and Henderson perturbation expansion. The first approach extends the dispersive contributions using the scalar and vector weighted densities introduced in the Fundamental Measure Theory (FMT) and the second one uses a coarse-grained (CG) approach with a unique weighted density. To test the accuracy of this new NLDFT/SAFT-VR coupling, the two versions of the theoretical model are compared with Grand Canonical Monte Carlo (GCMC) molecular simulations using the same molecular model. Only the version with the "CG" approach for the dispersive terms provides results in excellent agreement with GCMC calculations in a wide range of conditions while the "FMT" extension version gives a good representation solely at low pressures. Hence, the "CG" version of the theoretical model is used to reproduce methane adsorption isotherms in a Carbon Molecular Sieve and compared with experimental data after a characterization of the material. The whole results show an excellent agreement between modeling and experiments. Thus, through a complete and consistent comparison both with molecular simulations and with experimental data, the NLDFT/SAFT-VR theory has been validated for the description of monomers.

Specifying Skill-Based Training Strategies and Devices: A Model Description

DTIC Science & Technology

1990-06-01

Technical Report 897 Specifying Skill-Based Training N Strategies and Devices: A Model Description I Paui J. Sticha and Mark Schlager Human Resources...unlimied 90 ’ Technical Report 897 Specifying Skill-Based Training Strategies and Devices: A Model Description Paul J. Sticha and Mark Schlager Human...SECURITY CLASSIFICATION OF THIS PAGE Form Approved REPORT DOCUMENTATION PAGE FMNo o7 ote la. REPORT SECURITY CLASSIFICATION lb. RESTRICTWE MARKINGS

Modelling the interaction between flooding events and economic growth

NASA Astrophysics Data System (ADS)

Grames, J.; Prskawetz, A.; Grass, D.; Blöschl, G.

2015-06-01

Socio-hydrology describes the interaction between the socio-economy and water. Recent models analyze the interplay of community risk-coping culture, flooding damage and economic growth (Di Baldassarre et al., 2013; Viglione et al., 2014). These models descriptively explain the feedbacks between socio-economic development and natural disasters like floods. Contrary to these descriptive models, our approach develops an optimization model, where the intertemporal decision of an economic agent interacts with the hydrological system. In order to build this first economic growth model describing the interaction between the consumption and investment decisions of an economic agent and the occurrence of flooding events, we transform an existing descriptive stochastic model into an optimal deterministic model. The intermediate step is to formulate and simulate a descriptive deterministic model. We develop a periodic water function to approximate the former discrete stochastic time series of rainfall events. Due to the non-autonomous exogenous periodic rainfall function the long-term path of consumption and investment will be periodic.

Descriptive Linear modeling of steady-state visual evoked response

NASA Technical Reports Server (NTRS)

Levison, W. H.; Junker, A. M.; Kenner, K.

1986-01-01

A study is being conducted to explore use of the steady state visual-evoke electrocortical response as an indicator of cognitive task loading. Application of linear descriptive modeling to steady state Visual Evoked Response (VER) data is summarized. Two aspects of linear modeling are reviewed: (1) unwrapping the phase-shift portion of the frequency response, and (2) parsimonious characterization of task-loading effects in terms of changes in model parameters. Model-based phase unwrapping appears to be most reliable in applications, such as manual control, where theoretical models are available. Linear descriptive modeling of the VER has not yet been shown to provide consistent and readily interpretable results.

Current use of impact models for agri-environment schemes and potential for improvements of policy design and assessment.

PubMed

Primdahl, Jørgen; Vesterager, Jens Peter; Finn, John A; Vlahos, George; Kristensen, Lone; Vejre, Henrik

2010-06-01

Agri-Environment Schemes (AES) to maintain or promote environmentally-friendly farming practices were implemented on about 25% of all agricultural land in the EU by 2002. This article analyses and discusses the actual and potential use of impact models in supporting the design, implementation and evaluation of AES. Impact models identify and establish the causal relationships between policy objectives and policy outcomes. We review and discuss the role of impact models at different stages in the AES policy process, and present results from a survey of impact models underlying 60 agri-environmental schemes in seven EU member states. We distinguished among three categories of impact models (quantitative, qualitative or common sense), depending on the degree of evidence in the formal scheme description, additional documents, or key person interviews. The categories of impact models used mainly depended on whether scheme objectives were related to natural resources, biodiversity or landscape. A higher proportion of schemes dealing with natural resources (primarily water) were based on quantitative impact models, compared to those concerned with biodiversity or landscape. Schemes explicitly targeted either on particular parts of individual farms or specific areas tended to be based more on quantitative impact models compared to whole-farm schemes and broad, horizontal schemes. We conclude that increased and better use of impact models has significant potential to improve efficiency and effectiveness of AES. (c) 2009 Elsevier Ltd. All rights reserved.

Students' Understanding of the Descriptive and Predictive Nature of Teaching Models in Organic Chemistry

ERIC Educational Resources Information Center

Treagust, David F.; Chittleborough, Gail D.; Mamiala, Thapelo L.

2004-01-01

The purpose of the study was to investigate secondary students' understanding of the descriptive and predictive nature of teaching models used in representing compounds in introductory organic chemistry. Of interest were the relationships between teaching models, scientific models, and students' mental models and expressed models. The results from…

Chameleon halo modeling in f(R) gravity

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

Li Yin; Department of Physics, University of Chicago, Chicago Illinois 60637; Hu, Wayne

2011-10-15

We model the chameleon effect on cosmological statistics for the modified gravity f(R) model of cosmic acceleration. The chameleon effect, required to make the model compatible with local tests of gravity, reduces force enhancement as a function of the depth of the gravitational potential wells of collapsed structure and so is readily incorporated into a halo model by including parameters for the chameleon mass threshold and rapidity of transition. We show that the abundance of halos around the chameleon mass threshold is enhanced by both the merging from below and the lack of merging to larger masses. This property alsomore » controls the power spectrum in the nonlinear regime and we provide a description of the transition to the linear regime that is valid for a wide range of f(R) models.« less

A Markovian event-based framework for stochastic spiking neural networks.

PubMed

Touboul, Jonathan D; Faugeras, Olivier D

2011-11-01

In spiking neural networks, the information is conveyed by the spike times, that depend on the intrinsic dynamics of each neuron, the input they receive and on the connections between neurons. In this article we study the Markovian nature of the sequence of spike times in stochastic neural networks, and in particular the ability to deduce from a spike train the next spike time, and therefore produce a description of the network activity only based on the spike times regardless of the membrane potential process. To study this question in a rigorous manner, we introduce and study an event-based description of networks of noisy integrate-and-fire neurons, i.e. that is based on the computation of the spike times. We show that the firing times of the neurons in the networks constitute a Markov chain, whose transition probability is related to the probability distribution of the interspike interval of the neurons in the network. In the cases where the Markovian model can be developed, the transition probability is explicitly derived in such classical cases of neural networks as the linear integrate-and-fire neuron models with excitatory and inhibitory interactions, for different types of synapses, possibly featuring noisy synaptic integration, transmission delays and absolute and relative refractory period. This covers most of the cases that have been investigated in the event-based description of spiking deterministic neural networks.

Mean-Field Description of Ionic Size Effects with Non-Uniform Ionic Sizes: A Numerical Approach

PubMed Central

Zhou, Shenggao; Wang, Zhongming; Li, Bo

2013-01-01

Ionic size effects are significant in many biological systems. Mean-field descriptions of such effects can be efficient but also challenging. When ionic sizes are different, explicit formulas in such descriptions are not available for the dependence of the ionic concentrations on the electrostatic potential, i.e., there is no explicit, Boltzmann type distributions. This work begins with a variational formulation of the continuum electrostatics of an ionic solution with such non-uniform ionic sizes as well as multiple ionic valences. An augmented Lagrange multiplier method is then developed and implemented to numerically solve the underlying constrained optimization problem. The method is shown to be accurate and efficient, and is applied to ionic systems with non-uniform ionic sizes such as the sodium chloride solution. Extensive numerical tests demonstrate that the mean-field model and numerical method capture qualitatively some significant ionic size effects, particularly those for multivalent ionic solutions, such as the stratification of multivalent counterions near a charged surface. The ionic valence-to-volume ratio is found to be the key physical parameter in the stratification of concentrations. All these are not well described by the classical Poisson–Boltzmann theory, or the generalized Poisson–Boltzmann theory that treats uniform ionic sizes. Finally, various issues such as the close packing, limitation of the continuum model, and generalization of this work to molecular solvation are discussed. PMID:21929014

Connectomes as constitutively epistemic objects: Critical perspectives on modeling in current neuroanatomy.

PubMed

Haueis, Philipp; Slaby, Jan

2017-01-01

The term "connectome" is commonly taken to describe a complete map of neural connections in a nervous system of a given species. This chapter provides a critical perspective on the role of connectomes in neuroscientific practice and asks how the connectomic approach fits into a larger context in which network thinking permeates technology, infrastructure, social life, and the economy. In the first part of this chapter, we argue that, seen from the perspective of ongoing research, the notion of connectomes as "complete descriptions" is misguided. Our argument combines Rachel Ankeny's analysis of neuroanatomical wiring diagrams as "descriptive models" with Hans-Jörg Rheinberger's notion of "epistemic objects," i.e., targets of research that are still partially unknown. Combining these aspects we conclude that connectomes are constitutively epistemic objects: there just is no way to turn them into permanent and complete technical standards because the possibilities to map connection properties under different modeling assumptions are potentially inexhaustible. In the second part of the chapter, we use this understanding of connectomes as constitutively epistemic objects in order to critically assess the historical and political dimensions of current neuroscientific research. We argue that connectomics shows how the notion of the "brain as a network" has become the dominant metaphor of contemporary brain research. We further point out that this metaphor shares (potentially problematic) affinities to the form of contemporary "network societies." We close by pointing out how the relation between connectomes and networks in society could be used in a more fruitful manner. © 2017 Elsevier B.V. All rights reserved.

Moving from Descriptive to Causal Analytics: Case Study of the Health Indicators Warehouse

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

Schryver, Jack C.; Shankar, Mallikarjun; Xu, Songhua

The KDD community has described a multitude of methods for knowledge discovery on large datasets. We consider some of these methods and integrate them into an analyst s workflow that proceeds from the data-centric descriptive level to the model-centric causal level. Examples of the workflow are shown for the Health Indicators Warehouse, which is a public database for community health information that is a potent resource for conducting data science on a medium scale. We demonstrate the potential of HIW as a source of serious visual analytics efforts by showing correlation matrix visualizations, multivariate outlier analysis, multiple linear regression ofmore » Medicare costs, and scatterplot matrices for a broad set of health indicators. We conclude by sketching the first steps toward a causal dependence hypothesis.« less

The equation-of-motion coupled cluster method for triple electron attached states

NASA Astrophysics Data System (ADS)

Musiał, Monika; Olszówka, Marta; Lyakh, Dmitry I.; Bartlett, Rodney J.

2012-11-01

The initial implementation of the triple electron attachment (TEA) equation-of-motion (EOM) coupled cluster (CC) method is presented, aiming at the description of electronic states with three open shell electrons outside a suitably chosen closed shell vacuum. In particular, such an approach can be used for describing dissociation of chemical bonds predominantly formed by three valence electrons, for example, in LiC and NaC molecules. Both ground and excited states are considered while rigorously maintaining the correct spin value. The preliminary results show a correct asymptotic behavior of the dissociation curves. At the same time, we emphasize that a chemically accurate description will require an extension of the minimal TEA-EOM-CC model introduced here, analogous to those already used in the double ionization potential and double electron attachment methods.

Microscopic description of elastic and direct inelastic nucleon scattering off spherical nuclei

NASA Astrophysics Data System (ADS)

Dupuis, M.

2017-05-01

The purpose of this study is to improve the modeling of nucleon direct inelastic scattering to the continuum using a microscopic and parameter-free approach. For the first time, direct elastic scattering, inelastic scattering to discrete excitations and to the continuum are described within a microscopic approach without adjustable parameters. Proton scattering off 90Zr and 208Pb are the reactions used as test case examples of the calculations. The model uses the Melbourne g-matrix and the Random Phase Approximation description of nuclear states, implemented with the Gogny D1S interaction. The relevant optical and transition potentials in a finite nucleus are calculated within a local density approximation. As we use the nuclear matter approach we limit our study to incident energies above 40 MeV. We first checked that this model provides an accurate account of measured cross sections for elastic scattering and inelastic scattering to discrete states. It is then applied to the direct inelastic scattering to the continuum considering all one-phonon excitations predicted within the RPA approach. This accounts for a part of the direct pre-equilibrium emission, often labeled as the one-step direct process in quantum-based approaches. Our approach provides a very accurate description of angular distributions where the one-step process dominates. The impact of collective excitations is shown to be non negligible for energy transfer to the target up to 20 MeV, decreasing as the incident energy increases. For incident energies above 80 MeV, our modeling provides a good account of direct proton emission for an energy transfer to the target up to 30 MeV. However, the proton emission we predict underestimates the measured cross sections for incident energies below 80 MeV. We compare our prediction to those of the phenomenological exciton model to help interpret this result. Directions that may improve our modeling are discussed.

A Complex-Valued Firing-Rate Model That Approximates the Dynamics of Spiking Networks

PubMed Central

Schaffer, Evan S.; Ostojic, Srdjan; Abbott, L. F.

2013-01-01

Firing-rate models provide an attractive approach for studying large neural networks because they can be simulated rapidly and are amenable to mathematical analysis. Traditional firing-rate models assume a simple form in which the dynamics are governed by a single time constant. These models fail to replicate certain dynamic features of populations of spiking neurons, especially those involving synchronization. We present a complex-valued firing-rate model derived from an eigenfunction expansion of the Fokker-Planck equation and apply it to the linear, quadratic and exponential integrate-and-fire models. Despite being almost as simple as a traditional firing-rate description, this model can reproduce firing-rate dynamics due to partial synchronization of the action potentials in a spiking model, and it successfully predicts the transition to spike synchronization in networks of coupled excitatory and inhibitory neurons. PMID:24204236

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

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

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.

PubMed

Sundararaman, Ravishankar; Goddard, William A; Arias, Tomas A

2017-03-21

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

Spin-density functional theory treatment of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2016-09-01

The He+-He collision system presents an interesting challenge to theory. On one hand, a full treatment of the three-electron dynamics constitutes a massive computational problem that has not been attempted yet; on the other hand, simplified independent-particle-model based descriptions may only provide partial information on either the transitions of the initial target electrons or on the transitions of the projectile electron, depending on the choice of atomic model potentials. We address the He+-He system within the spin-density functional theory framework on the exchange-only level. The Krieger-Li-Iafrate (KLI) approximation is used to calculate the exchange potentials for the spin-up and spin-down electrons, which ensures the correct asymptotic behavior of the effective (Kohn-Sham) potential consisting of exchange, Hartree and nuclear Coulomb potentials. The orbitals are propagated with the two-center basis generator method. In each time step, simplified versions of them are fed into the KLI equations to calculate the Kohn-Sham potential, which, in turn, is used to generate the orbitals in the next time step. First results for the transitions of all electrons and the resulting charge-changing total cross sections will be presented at the conference. Work supported by NSERC, Canada.

Reexamination of the interaction of atoms with a LiF(001) surface

NASA Astrophysics Data System (ADS)

Miraglia, J. E.; Gravielle, M. S.

2017-02-01

Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as nonlocal electron density contributions. Within this model, the electron distribution around each ionic site of the crystal is described by means of a so-called "onion" approach that accounts for the influence of the Madelung potential. From such densities, binary interatomic potentials are then derived by using well-known nonlocal functionals. Rumpling and long-range contributions due to projectile polarization and van der Waals forces are also included. We apply this pairwise additive approximation to evaluate the interaction potential between closed-shell (He, Ne, Ar, Kr, and Xe) and open-shell (N, S, and Cl) atoms and the LiF surface, analyzing the relative importance of the different contributions. The performance of the proposed potentials is assessed by contrasting angular positions of rainbow and supernumerary rainbow maxima produced by fast grazing incidence with available experimental data. One important result of our model is that both van der Waals contributions and thermal lattice vibrations play a negligible role for normal energies in the eV range.

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

DOE PAGES

Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

2017-03-16

First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

Process-based, morphodynamic hindcast of decadal deposition patterns in San Pablo Bay, California, 1856-1887

USGS Publications Warehouse

van der Wegen, M.; Jaffe, B.E.; Roelvink, J.A.

2011-01-01

This study investigates the possibility of hindcasting-observed decadal-scale morphologic change in San Pablo Bay, a subembayment of the San Francisco Estuary, California, USA, by means of a 3-D numerical model (Delft3D). The hindcast period, 1856-1887, is characterized by upstream hydraulic mining that resulted in a high sediment input to the estuary. The model includes wind waves, salt water and fresh water interactions, and graded sediment transport, among others. Simplified initial conditions and hydrodynamic forcing were necessary because detailed historic descriptions were lacking. Model results show significant skill. The river discharge and sediment concentration have a strong positive influence on deposition volumes. Waves decrease deposition rates and have, together with tidal movement, the greatest effect on sediment distribution within San Pablo Bay. The applied process-based (or reductionist) modeling approach is valuable once reasonable values for model parameters and hydrodynamic forcing are obtained. Sensitivity analysis reveals the dominant forcing of the system and suggests that the model planform plays a dominant role in the morphodynamic development. A detailed physical explanation of the model outcomes is difficult because of the high nonlinearity of the processes. Process formulation refinement, a more detailed description of the forcing, or further model parameter variations may lead to an enhanced model performance, albeit to a limited extent. The approach potentially provides a sound basis for prediction of future developments. Parallel use of highly schematized box models and a process-based approach as described in the present work is probably the most valuable method to assess decadal morphodynamic development. Copyright ?? 2011 by the American Geophysical Union.

Holographic hierarchy in the Gaussian matrix model via the fuzzy sphere

NASA Astrophysics Data System (ADS)

Garner, David; Ramgoolam, Sanjaye

2013-10-01

The Gaussian Hermitian matrix model was recently proposed to have a dual string description with worldsheets mapping to a sphere target space. The correlators were written as sums over holomorphic (Belyi) maps from worldsheets to the two-dimensional sphere, branched over three points. We express the matrix model correlators by using the fuzzy sphere construction of matrix algebras, which can be interpreted as a string field theory description of the Belyi strings. This gives the correlators in terms of trivalent ribbon graphs that represent the couplings of irreducible representations of su(2), which can be evaluated in terms of 3j and 6j symbols. The Gaussian model perturbed by a cubic potential is then recognised as a generating function for Ponzano-Regge partition functions for 3-manifolds having the worldsheet as boundary, and equipped with boundary data determined by the ribbon graphs. This can be viewed as a holographic extension of the Belyi string worldsheets to membrane worldvolumes, forming part of a holographic hierarchy linking, via the large N expansion, the zero-dimensional QFT of the Matrix model to 2D strings and 3D membranes. Note that if, after removing the white vertices, the graph contains a blue edge connecting to the same black vertex at both ends, then the triangulation generated from the black edges will contain faces that resemble cut discs. These faces are triangles with two of the edges identified.

Retirement Forecasting. Technical Descriptions of Cost, Decision and Income Models. Volume 2. Report to the Chairman, Subcommittee on Social Security and Income Maintenance Programs, Committee on Finance, United States Senate.

ERIC Educational Resources Information Center

General Accounting Office, Washington, DC.

This supplementary report identifies and provides individual descriptions and reviews of 71 retirement forecasting models. Composed of appendices, it is intended as a source of more detailed information than that included in the main volume of the report. Appendix I is an introduction. Appendix II contains individual descriptions of 32 models of…

Toward the description of electrostatic interactions between globular proteins: potential of mean force in the primitive model.

PubMed

Dahirel, Vincent; Jardat, Marie; Dufrêche, Jean-François; Turq, Pierre

2007-09-07

Monte Carlo simulations are used to calculate the exact potential of mean force between charged globular proteins in aqueous solution. The aim of the present paper is to study the influence of the ions of the added salt on the effective interaction between these nanoparticles. The charges of the model proteins, either identical or opposite, are either central or distributed on a discrete pattern. Contrarily to Poisson-Boltzmann predictions, attractive, and repulsive direct forces between proteins are not screened similarly. Moreover, it has been shown that the relative orientations of the charge patterns strongly influence salt-mediated interactions. More precisely, for short distances between the proteins, ions enhance the difference of the effective forces between (i) like-charged and oppositely charged proteins, (ii) attractive and repulsive relative orientations of the proteins, which may affect the selectivity of protein/protein recognition. Finally, such results observed with the simplest models are applied to a more elaborate one to demonstrate their generality.

The Delta Launch Vehicle Model 2914 Series

NASA Technical Reports Server (NTRS)

Gunn, C. R.

1973-01-01

The newest Delta launch vehicle configuration, Model 2914 is described for potential users together with recent flight results. A functional description of the vehicle, its performance, flight profile, flight environment, injection accuracy, spacecraft integration requirements, user organizational interfaces, launch operations, costs and reimbursable users payment plan are provided. The versatile, relatively low cost Delta has a flight demonstrated reliability record of 92 percent that has been established in 96 launches over twelve years while concurrently undergoing ten major upratings to keep pace with the ever increasing performance and reliability requirements of its users. At least 40 more launches are scheduled over the next three years from the Eastern and Western Test Ranges.

On a categorial aspect of knowledge representation

NASA Astrophysics Data System (ADS)

Tataj, Emanuel; Mulawka, Jan; Nieznański, Edward

Adequate representation of data is crucial for modeling any type of data. To faithfully present and describe the relevant section of the world it is necessary to select the method that can easily be implemented on a computer system which will help in further description allowing reasoning. The main objective of this contribution is to present methods of knowledge representation using categorial approach. Next to identify the main advantages for computer implementation. Categorical aspect of knowledge representation is considered in semantic networks realisation. Such method borrows already known metaphysics properties for data modeling process. The potential topics of further development of categorical semantic networks implementations are also underlined.

Study on structures and properties of ammonia clusters (NH3)n (n=1-5) and liquid ammonia in terms of ab initio method and atom-bond electronegativity equalization method ammonia-8P fluctuating charge potential model.

PubMed

Yu, Ling; Yang, Zhong-Zhi

2010-05-07

Structures, binding energies, and vibrational frequencies of (NH(3))(n) (n=2-5) isomers and dynamical properties of liquid ammonia have been explored using a transferable intermolecular potential eight point model including fluctuating charges and flexible body based on a combination of the atom-bond electronegativity equalization and molecular (ABEEM) mechanics (ABEEM ammonia-8P) in this paper. The important feature of this model is to divide the charge sites of one ammonia molecule into eight points region containing four atoms, three sigma bonds, and a lone pair, and allows the charges in system to fluctuate responding to the ambient environment. Due to the explicit descriptions of charges and special treatment of hydrogen bonds, the results of equilibrium geometries, dipole moments, cluster interaction energies, vibrational frequencies for the gas phase of small ammonia clusters, and radial distribution function for liquid ammonia calculated with the ABEEM ammonia-8P potential model are in good agreement with those measured by available experiments and those obtained from high level ab initio calculations. The properties of ammonia dimer are studied in detail involving the structure and one-dimensional, two-dimensional potential energy surface. As for interaction energies, the root mean square deviation is 0.27 kcal/mol, and the linear correlation coefficient reaches 0.994.

Shape coexistence, shape evolution and Gamow-Teller {beta}-decay of neutron-rich A Asymptotically-Equal-To 100 nuclei

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

Petrovici, A.; Schmid, K. W.; Faessler, A.

The structure of neutron-rich nuclei in the A Asymptotically-Equal-To 100 mass region relevant for the astrophysical r process manifests drastic changes in some isotopic chains and often sudden variations of particular nuclear properties have been identified. For a realistic description of the evolution in structure with increasing energy, spin, and isospin determined by shape coexistence and mixing beyond-mean-field approaches are required. Our recent studies represent an attempt to the self-consistent description of the shape coexistence phenomena in neutron-rich A Asymptotically-Equal-To 100 nuclei within the complex Excited Vampir variational model with symmetry projection before variation using a realistic effective interaction basedmore » on the Bonn A potential in a large model space. Results concerning the triple shape coexistence and the shape evolution in the N=58 Sr and Zr isotopes, the shape evolution in a chain of Zr nuclei, as well as the Gamow-Teller {beta}-decay properties of neutron-rich Zr and Tc nuclei are presented.« less

Development of morphogen gradient: The role of dimension and discreteness

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

Teimouri, Hamid; Kolomeisky, Anatoly B.

2014-02-28

The fundamental processes of biological development are governed by multiple signaling molecules that create non-uniform concentration profiles known as morphogen gradients. It is widely believed that the establishment of morphogen gradients is a result of complex processes that involve diffusion and degradation of locally produced signaling molecules. We developed a multi-dimensional discrete-state stochastic approach for investigating the corresponding reaction-diffusion models. It provided a full analytical description for stationary profiles and for important dynamic properties such as local accumulation times, variances, and mean first-passage times. The role of discreteness in developing of morphogen gradients is analyzed by comparing with available continuummore » descriptions. It is found that the continuum models prediction about multiple time scales near the source region in two-dimensional and three-dimensional systems is not supported in our analysis. Using ideas that view the degradation process as an effective potential, the effect of dimensionality on establishment of morphogen gradients is also discussed. In addition, we investigated how these reaction-diffusion processes are modified with changing the size of the source region.« less

Normative and descriptive accounts of the influence of power and contingency on causal judgement.

PubMed

Perales, José C; Shanks, David R

2003-08-01

The power PC theory (Cheng, 1997) is a normative account of causal inference, which predicts that causal judgements are based on the power p of a potential cause, where p is the cause-effect contingency normalized by the base rate of the effect. In three experiments we demonstrate that both cause-effect contingency and effect base-rate independently affect estimates in causal learning tasks. In Experiment 1, causal strength judgements were directly related to power p in a task in which the effect base-rate was manipulated across two positive and two negative contingency conditions. In Experiments 2 and 3 contingency manipulations affected causal estimates in several situations in which power p was held constant, contrary to the power PC theory's predictions. This latter effect cannot be explained by participants' conflation of reliability and causal strength, as Experiment 3 demonstrated independence of causal judgements and confidence. From a descriptive point of view, the data are compatible with Pearce's (1987) model, as well as with several other judgement rules, but not with the Rescorla-Wagner (Rescorla & Wagner, 1972) or power PC models.

Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters

PubMed Central

Zgarbová, Marie; Luque, F. Javier; Šponer, Jiří; Cheatham, Thomas E.; Otyepka, Michal; Jurečka, Petr

2013-01-01

We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al. AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were derived from quantum-mechanical calculations with inclusion of conformation-dependent solvation effects according to the recently reported methodology (J. Chem. Theory Comput. 2012, 7(9), 2886-2902). The performance of the refined parameters was analyzed by means of extended molecular dynamics (MD) simulations for several representative systems. The results showed that the εζOL1 refinement improves the backbone description of B-DNA double helices and G-DNA stem. In B-DNA simulations, we observed an average increase of the helical twist and narrowing of the major groove, thus achieving better agreement with X-ray and solution NMR data. The balance between populations of BI and BII backbone substates was shifted towards the BII state, in better agreement with ensemble-refined solution experimental results. Furthermore, the refined parameters decreased the backbone RMS deviations in B-DNA MD simulations. In the antiparallel guanine quadruplex (G-DNA) the εζOL1 modification improved the description of non-canonical α/γ backbone substates, which were shown to be coupled to the ε/ζ torsion potential. Thus, the refinement is suggested as a possible alternative to the current ε/ζ torsion potential, which may enable more accurate modeling of nucleic acids. However, long-term testing is recommended before its routine application in DNA simulations. PMID:24058302

Studying the Accuracy of Software Process Elicitation: The User Articulated Model

ERIC Educational Resources Information Center

Crabtree, Carlton A.

2010-01-01

Process models are often the basis for demonstrating improvement and compliance in software engineering organizations. A descriptive model is a type of process model describing the human activities in software development that actually occur. The purpose of a descriptive model is to provide a documented baseline for further process improvement…

System for generating two-dimensional masks from a three-dimensional model using topological analysis

DOEpatents

Schiek, Richard [Albuquerque, NM

2006-06-20

A method of generating two-dimensional masks from a three-dimensional model comprises providing a three-dimensional model representing a micro-electro-mechanical structure for manufacture and a description of process mask requirements, reducing the three-dimensional model to a topological description of unique cross sections, and selecting candidate masks from the unique cross sections and the cross section topology. The method further can comprise reconciling the candidate masks based on the process mask requirements description to produce two-dimensional process masks.

Multiscale Asymptotics for the Skeleton of the Madden-Julian Oscillation and Tropical-Extratropical Interactions (Open Access)

DTIC Science & Technology

2015-11-30

equatorial baroclinic dynamics, and (iii) the interactive effects of moisture and convection. More specifically, the model integrates the dry...interactions 5 Par. Derivation Dim. val. Description β 2.3× 10−11 m−1s−1 Variation of Coriolis parameter with latitude θ0 300 K Potential temperature...tropical Coriolis force, and x and y denote the zonal and meridional coordinates. Without the moisture q and convection envelope a, system (1) is the two

Thermal APU/hydraulics analysis program. User's guide and programmer's manual

NASA Technical Reports Server (NTRS)

Deluna, T. A.

1976-01-01

The User's Guide information plus program description necessary to run and have a general understanding of the Thermal APU/Hydraulics Analysis Program (TAHAP) is described. This information consists of general descriptions of the APU/hydraulic system and the TAHAP model, input and output data descriptions, and specific subroutine requirements. Deck setups and input data formats are included and other necessary and/or helpful information for using TAHAP is given. The math model descriptions for the driver program and each of its supporting subroutines are outlined.

Comparative study: TQ and Lean Production ownership models in health services

PubMed Central

Eiro, Natalia Yuri; Torres-Junior, Alvair Silveira

2015-01-01

Objective: compare the application of Total Quality (TQ) models used in processes of a health service, cases of lean healthcare and literature from another institution that has also applied this model. Method: this is a qualitative research that was conducted through a descriptive case study. Results: through critical analysis of the institutions studied it was possible to make a comparison between the traditional quality approach checked in one case and the theoretical and practice lean production approach used in another case and the specifications are described below. Conclusion: the research identified that the lean model was better suited for people that work systemically and generate the flow. It also pointed towards some potential challenges in the introduction and implementation of lean methods in health. PMID:26487134

The Loyal Opposition Comments on Plan Domain Description Languages

NASA Technical Reports Server (NTRS)

Frank, Jeremy; Golden, Keith; Jonsson, Ari

2003-01-01

In this paper we take a critical look at PDDL 2.1 as designers and users of plan domain description languages. We describe planning domains that have features which are hard to model using PDDL 2.1. We then offer some suggestions on domain description language design, and describe how these suggestions make modeling our chosen domains easier.

A Single-Boundary Accumulator Model of Response Times in an Addition Verification Task

PubMed Central

Faulkenberry, Thomas J.

2017-01-01

Current theories of mathematical cognition offer competing accounts of the interplay between encoding and calculation in mental arithmetic. Additive models propose that manipulations of problem format do not interact with the cognitive processes used in calculation. Alternatively, interactive models suppose that format manipulations have a direct effect on calculation processes. In the present study, we tested these competing models by fitting participants' RT distributions in an arithmetic verification task with a single-boundary accumulator model (the shifted Wald distribution). We found that in addition to providing a more complete description of RT distributions, the accumulator model afforded a potentially more sensitive test of format effects. Specifically, we found that format affected drift rate, which implies that problem format has a direct impact on calculation processes. These data give further support for an interactive model of mental arithmetic. PMID:28769853

Geosynchronous platform definition study. Volume 4, Part 1: Traffic analysis and system requirements for the baseline traffic model

NASA Technical Reports Server (NTRS)

1973-01-01

The traffic analyses and system requirements data generated in the study resulted in the development of two traffic models; the baseline traffic model and the new traffic model. The baseline traffic model provides traceability between the numbers and types of geosynchronous missions considered in the study and the entire spectrum of missions foreseen in the total national space program. The information presented pertaining to the baseline traffic model includes: (1) definition of the baseline traffic model, including identification of specific geosynchronous missions and their payload delivery schedules through 1990; (2) Satellite location criteria, including the resulting distribution of the satellite population; (3) Geosynchronous orbit saturation analyses, including the effects of satellite physical proximity and potential electromagnetic interference; and (4) Platform system requirements analyses, including satellite and mission equipment descriptions, the options and limitations in grouping satellites, and on-orbit servicing criteria (both remotely controlled and man-attended).

Application of a canine 238Pu dosimetry model to human bioassay data

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

Hickman, Jr., A. W.

1991-08-01

Associated with the use of 2 238Pu in thermoelectric power sources for space probes and power supplies for cardiac devices is the potential for human exposure to 238Pu, primarily by inhalation. In the event of human internal exposure, a means is needed for assessing the level of intake and calculating radiation doses. Several bioassay/dosimetry models have been developed for 239Pu. However, results from studies with laboratory animals have indicated that the biokinetics, and therefore the descriptive models, of 238Pu are significantly different from those for 239Pu. A canine model accounting for these differences has been applied in this work tomore » urinary excretion data from seven humans occupationally exposed to low levels of an insoluble 238Pu compound. The modified model provides a good description of the urinary excretion kinetics observed in the exposed humans. The modified model was also used to provide estimates of the initial intakes of 238Pu for the seven individuals; these estimates ranged from 4.5 nCi (170 Bq) to 87 nCi (3200 Bq). Autopsy data on the amount and distribution of 238Pu retained in the organs may be used in the future to validate or refute both these estimates and the assumptions used to formulate the human model. Modification of the human model to simulate an injection exposure to 239Pu gave patterns of retention in the organs and urinary excretion comparable to those seen previously in humans; further modification of the model using fecal data (unavailable for the subjects of this study) is indicated.« less

Localized N, {lambda}, {sigma}, and {xi} single-particle potentials in finite nuclei calculated with SU{sub 6} quark-model baryon-baryon interactions

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

Kohno, M.; Fujiwara, Y.

Localized single-particle potentials for all octet baryons, N, {lambda}, {sigma}, and {xi}, in finite nuclei, {sup 12}C, {sup 16}O, {sup 28}Si, {sup 40}Ca, {sup 56}Fe, and {sup 90}Zr, are calculated using the quark-model baryon-baryon interactions. G matrices evaluated in symmetric nuclear matter in the lowest order Brueckner theory (LOBT) are applied to finite nuclei in local density approximation. Nonlocal potentials are localized by a zero-momentum Wigner transformation. Empirical single-particle properties of the nucleon and the {lambda} hyperon in a nuclear medium have been known to be explained semiquantitatively in the LOBT framework. Attention is focused in the present consideration onmore » predictions for the {sigma} and {xi} hyperons. The unified description for the octet baryon-baryon interactions by the SU{sub 6} quark model enables us to obtain less ambiguous extrapolation to the S=-1 and S=-2 sectors based on the knowledge in the NN sector than other potential models. The {sigma} mean field is shown to be weakly attractive at the surface, but turns out to be repulsive inside, which is consistent with the experimental evidence. The {xi} hyperon s.p. potential is also attractive at the nuclear surface region, and inside it fluctuates around zero. Hence {xi} hypernuclear bound states are unlikely. We also evaluate energy shifts of the {sigma}{sup -} and {xi}{sup -} atomic levels in {sup 28}Si and {sup 56}Fe, using the calculated s.p. potentials.« less

A hidden Markov model for decoding and the analysis of replay in spike trains.

PubMed

Box, Marc; Jones, Matt W; Whiteley, Nick

2016-12-01

We present a hidden Markov model that describes variation in an animal's position associated with varying levels of activity in action potential spike trains of individual place cell neurons. The model incorporates a coarse-graining of position, which we find to be a more parsimonious description of the system than other models. We use a sequential Monte Carlo algorithm for Bayesian inference of model parameters, including the state space dimension, and we explain how to estimate position from spike train observations (decoding). We obtain greater accuracy over other methods in the conditions of high temporal resolution and small neuronal sample size. We also present a novel, model-based approach to the study of replay: the expression of spike train activity related to behaviour during times of motionlessness or sleep, thought to be integral to the consolidation of long-term memories. We demonstrate how we can detect the time, information content and compression rate of replay events in simulated and real hippocampal data recorded from rats in two different environments, and verify the correlation between the times of detected replay events and of sharp wave/ripples in the local field potential.

Towards an Ethological Animal Model of Depression? A Study on Horses

PubMed Central

Fureix, Carole; Jego, Patrick; Henry, Séverine; Lansade, Léa; Hausberger, Martine

2012-01-01

Background Recent reviews question current animal models of depression and emphasise the need for ethological models of mood disorders based on animals living under natural conditions. Domestic horses encounter chronic stress, including potential stress at work, which can induce behavioural disorders (e.g. “apathy”). Our pioneering study evaluated the potential of domestic horses in their usual environment to become an ethological model of depression by testing this models’ face validity (i.e. behavioural similarity with descriptions of human depressive states). Methodology/Principal Findings We observed the spontaneous behaviour of 59 working horses in their home environment, focusing on immobility bouts of apparent unresponsiveness when horses displayed an atypical posture (termed withdrawn hereafter), evaluated their responsiveness to their environment and their anxiety levels, and analysed cortisol levels. Twenty-four percent of the horses presented the withdrawn posture, also characterized by gaze, head and ears fixity, a profile that suggests a spontaneous expression of “behavioural despair”. When compared with control “non-withdrawn” horses from the same stable, withdrawn horses appeared more indifferent to environmental stimuli in their home environment but reacted more emotionally in more challenging situations. They exhibited lower plasma cortisol levels. Withdrawn horses all belonged to the same breed and females were over-represented. Conclusions/Significance Horse might be a useful potential candidate for an animal model of depression. Face validity of this model appeared good, and potential genetic input and high prevalence of these disorders in females add to the convergence. At a time when current animal models of depression are questioned and the need for novel models is expressed, this study suggests that novel models and biomarkers could emerge from ethological approaches in home environments. PMID:22761752

An interatomic pair potential for cadmium selenide

NASA Astrophysics Data System (ADS)

Rabani, Eran

2002-01-01

We have developed a set of interatomic pair potentials for cadmium selenide based on a form similar to the Born-Mayer model. We show that this simple form of the pair potential, which has been used to describe the properties of alkali halides in the sixfold-coordinate structure, provides a realistic description of the properties of cadmium selenide in all three crystal structures: wurtzite, zinc blende, and rocksalt. Using the new pair potential we have studied the pressure-induced phase transition from the fourfold-coordinate wurtzite structure to the sixfold-coordinate rocksalt structure. The pressure transformation and the equation of state are in good agreement with experimental observations. Using the dispersion term in our pair potential we have also calculated the Hamaker constant for cadmium selenide within the framework of the original microscopic approach due to Hamaker. The results indicate that for ionic materials many-body terms that are included in the Lifshitz theory are well captured by the simple pair potential.

Long-term potentiation and memory processes in the psychological works of Sigmund Freud and in the formation of neuropsychiatric symptoms.

PubMed

Centonze, D; Siracusano, A; Calabresi, P; Bernardi, G

2005-01-01

Far from disproving the model of mind functioning proposed by psychoanalysis, the recent advances in neuropsychiatrical research confirmed the crucial ideas of Sigmund Freud. The hypothesis that the origin of mental illnesses lies in the impossibility for a subject to erase the long-term effects of a remote adverse event is in tune with the view that several psychiatric disturbances reflect the activation of aberrant unconscious memory processes. Freud's insights did not stop here, but went on to describe in an extremely precise manner the neural mechanisms of memory formation almost a century before the description of long-term synaptic potentiation.

Mass density fluctuations in quantum and classical descriptions of liquid water

NASA Astrophysics Data System (ADS)

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

2017-06-01

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

Mass density fluctuations in quantum and classical descriptions of liquid water

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

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. We directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and bothmore » the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.« less

Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl

NASA Astrophysics Data System (ADS)

Niblett, S. P.; de Souza, V. K.; Stevenson, J. D.; Wales, D. J.

2016-07-01

Relaxation times and transport processes of many glass-forming supercooled liquids exhibit a super-Arrhenius temperature dependence. We examine this phenomenon by computer simulation of the Lewis-Wahnström model for ortho-terphenyl. We propose a microscopic definition for a single-molecule cage-breaking transition and show that, when correlation behaviour is taken into account, these rearrangements are sufficient to reproduce the correct translational diffusion constants over an intermediate temperature range in the supercooled regime. We show that super-Arrhenius behaviour can be attributed to increasing negative correlation in particle movement at lower temperatures and relate this to the cage-breaking description. Finally, we sample the potential energy landscape of the model and show that it displays hierarchical ordering. Substructures in the landscape, which may correspond to metabasins, have boundaries defined by cage-breaking transitions. The cage-breaking formulation provides a direct link between the potential energy landscape and macroscopic diffusion behaviour.

The potential of epigenetics in stress-enhanced fear learning models of PTSD

PubMed Central

Blouin, Ashley M.; Sillivan, Stephanie E.; Joseph, Nadine F.

2016-01-01

Prolonged distress and dysregulated memory processes are the core features of post-traumatic stress disorder (PTSD) and represent the debilitating, persistent nature of the illness. However, the neurobiological mechanisms underlying the expression of these symptoms are challenging to study in human patients. Stress-enhanced fear learning (SEFL) paradigms, which encompass both stress and memory components in rodents, are emerging as valuable preclinical models of PTSD. Rodent models designed to study the long-term mechanisms of either stress or fear memory alone have identified a critical role for numerous epigenetic modifications to DNA and histone proteins. However, the epigenetic modifications underlying SEFL remain largely unknown. This review will provide a brief overview of the epigenetic modifications implicated in stress and fear memory independently, followed by a description of existing SEFL models and the few epigenetic mechanisms found to date to underlie SEFL. The results of the animal studies discussed here highlight neuroepigenetics as an essential area for future research in the context of PTSD through SEFL studies, because of its potential to identify novel candidates for neurotherapeutics targeting stress-induced pathogenic memories. PMID:27634148

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations

NASA Astrophysics Data System (ADS)

Heidari, M.; Cortes-Huerto, R.; Donadio, D.; Potestio, R.

2016-10-01

In adaptive resolution simulations the same system is concurrently modeled with different resolution in different subdomains of the simulation box, thereby enabling an accurate description in a small but relevant region, while the rest is treated with a computationally parsimonious model. In this framework, electrostatic interaction, whose accurate treatment is a crucial aspect in the realistic modeling of soft matter and biological systems, represents a particularly acute problem due to the intrinsic long-range nature of Coulomb potential. In the present work we propose and validate the usage of a short-range modification of Coulomb potential, the Damped shifted force (DSF) model, in the context of the Hamiltonian adaptive resolution simulation (H-AdResS) scheme. This approach, which is here validated on bulk water, ensures a reliable reproduction of the structural and dynamical properties of the liquid, and enables a seamless embedding in the H-AdResS framework. The resulting dual-resolution setup is implemented in the LAMMPS simulation package, and its customized version employed in the present work is made publicly available.

Enhanced orbit determination filter: Inclusion of ground system errors as filter parameters

NASA Technical Reports Server (NTRS)

Masters, W. C.; Scheeres, D. J.; Thurman, S. W.

1994-01-01

The theoretical aspects of an orbit determination filter that incorporates ground-system error sources as model parameters for use in interplanetary navigation are presented in this article. This filter, which is derived from sequential filtering theory, allows a systematic treatment of errors in calibrations of transmission media, station locations, and earth orientation models associated with ground-based radio metric data, in addition to the modeling of the spacecraft dynamics. The discussion includes a mathematical description of the filter and an analytical comparison of its characteristics with more traditional filtering techniques used in this application. The analysis in this article shows that this filter has the potential to generate navigation products of substantially greater accuracy than more traditional filtering procedures.

C-LAMP Subproject Description:Climate Forcing by the Terrestrial Biosphere During the Second Half of the 20th Century

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

Covey, Curt; Hoffman, Forrest

2008-10-02

This project will quantify selected components of climate forcing due to changes in the terrestrial biosphere over the period 1948-2004, as simulated by the climate / carboncycle models participating in C-LAMP (the Carbon-Land Model Intercomparison Project; see http://www.climatemodeling.org/c-lamp). Unlike other C-LAMP projects that attempt to close the carbon budget, this project will focus on the contributions of individual biomes in terms of the resulting climate forcing. Bala et al. (2007) used a similar (though more comprehensive) model-based technique to assess and compare different components of biospheric climate forcing, but their focus was on potential future deforestation rather than the historicalmore » period.« less

New statistical scission-point model to predict fission fragment observables

NASA Astrophysics Data System (ADS)

Lemaître, Jean-François; Panebianco, Stefano; Sida, Jean-Luc; Hilaire, Stéphane; Heinrich, Sophie

2015-09-01

The development of high performance computing facilities makes possible a massive production of nuclear data in a full microscopic framework. Taking advantage of the individual potential calculations of more than 7000 nuclei, a new statistical scission-point model, called SPY, has been developed. It gives access to the absolute available energy at the scission point, which allows the use of a parameter-free microcanonical statistical description to calculate the distributions and the mean values of all fission observables. SPY uses the richness of microscopy in a rather simple theoretical framework, without any parameter except the scission-point definition, to draw clear answers based on perfect knowledge of the ingredients involved in the model, with very limited computing cost.

Assessing the Current Status of Atmospheric Radiation Modelling: Progress, Challenges and the Needs for the Next Generation of Models

NASA Astrophysics Data System (ADS)

Joyce, C. J.; Tobiska, W. K.; Copeland, K.; Smart, D. F.; Shea, M. A.; Nowicki, S.; Atwell, W.; Benton, E. R.; Wilkins, R.; Hands, A.; Gronoff, G.; Meier, M. M.; Schwadron, N.

2017-12-01

Despite its potential for causing a wide range of harmful effects, including health hazards to airline passengers and damage to aircraft and satellite electronics, atmospheric radiation remains a relatively poorly defined risk, lacking sufficient measurements and modelling to fully evaluate the dangers posed. While our reliance on airline travel has increased dramatically over time, there remains an absence of international guidance and standards to protect aircraft passengers from potential health impacts due to radiation exposure. This subject has been gaining traction within the scientific community in recent years, with an expanding number of models with increasing capabilities being made available to evaluate atmospheric radiation hazards. We provide a general description of these modelling efforts, including the physics and methods used by the models, as well as their data inputs and outputs. We also discuss the current capacity for model validation via measurements and discuss the needs for the next generation of models, both in terms of their capabilities and the measurements required to validate them. This review of the status of atmospheric radiation modelling is part of a larger series of studies made as part of the SAFESKY program, with other efforts focusing on the underlying physics and implications, measurements and regulations/standards of atmospheric radiation.

Systems-level modeling of mycobacterial metabolism for the identification of new (multi-)drug targets.

PubMed

Rienksma, Rienk A; Suarez-Diez, Maria; Spina, Lucie; Schaap, Peter J; Martins dos Santos, Vitor A P

2014-12-01

Systems-level metabolic network reconstructions and the derived constraint-based (CB) mathematical models are efficient tools to explore bacterial metabolism. Approximately one-fourth of the Mycobacterium tuberculosis (Mtb) genome contains genes that encode proteins directly involved in its metabolism. These represent potential drug targets that can be systematically probed with CB models through the prediction of genes essential (or the combination thereof) for the pathogen to grow. However, gene essentiality depends on the growth conditions and, so far, no in vitro model precisely mimics the host at the different stages of mycobacterial infection, limiting model predictions. These limitations can be circumvented by combining expression data from in vivo samples with a validated CB model, creating an accurate description of pathogen metabolism in the host. To this end, we present here a thoroughly curated and extended genome-scale CB metabolic model of Mtb quantitatively validated using 13C measurements. We describe some of the efforts made in integrating CB models and high-throughput data to generate condition specific models, and we will discuss challenges ahead. This knowledge and the framework herein presented will enable to identify potential new drug targets, and will foster the development of optimal therapeutic strategies. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

Prediction of binary nanoparticle superlattices from soft potentials

DOE PAGES

Horst, Nathan; Travesset, Alex

2016-01-07

Driven by the hypothesis that a sufficiently continuous short-ranged potential is able to account for shell flexibility and phonon modes and therefore provides a more realistic description of nanoparticle interactions than a hard sphere model, we compute the solid phase diagram of particles of different radii interacting with an inverse power law potential. From a pool of 24 candidate lattices, the free energy is optimized with respect to additional internal parameters and the p-exponent, determining the short-range properties of the potential, is varied between p = 12 and p = 6. The phase diagrams contain the phases found in ongoingmore » self-assembly experiments, including DNA programmable self-assembly and nanoparticles with capping ligands assembled by evaporation from an organic solvent. Thus, the resulting phase diagrams can be mapped quantitatively to existing experiments as a function of only two parameters: Nanoparticle radius ratio (γ) and softness asymmetry.« less

Comparative study of three-nucleon potentials in nuclear matter

NASA Astrophysics Data System (ADS)

Lovato, Alessandro; Benhar, Omar; Fantoni, Stefano; Schmidt, Kevin E.

2012-02-01

A new generation of local three-body potentials providing an excellent description of the properties of light nuclei, as well as of the neutron-deuteron doublet scattering length, has been recently derived. We have performed a comparative analysis of the equations of state of both pure neutron matter (PNM) and symmetric nuclear matter (SNM) at zero temperature obtained using these models of three-nucleon forces. In particular, we have carried out both variational and auxiliary field diffusion Monte Carlo calculations of the equation of state of PNM, while in the case of SNM we have only the variational approach has been considered. None of the considered potentials simultaneously explains the empirical equilibrium density and binding energy of symmetric nuclear matter. However, two of them provide reasonable values of the saturation density. The ambiguity concerning the treatment of the contact term of the chiral inspired potentials is discussed.

Prediction of Binary Nanoparticle Superlattices from Soft Potentials

NASA Astrophysics Data System (ADS)

Horst, Nathan; Travesset, Alex

Driven by the hypothesis that a sufficiently continuous short-ranged potential is able to account for shell flexibility and phonon modes and therefore provides a more realistic description of nanoparticle interactions than a hard sphere model, we compute the solid phase diagram of particles of different radii interacting with an inverse power law potential. We explore 24 candidate lattices where the p-exponent, determining the short-range properties of the potential, is varied between p=12 and p=6, and optimize the free energy with respect to additional internal parameters. The phase diagrams contain the phases found in ongoing self-assembly experiments, including DNA programmable self-assembly and nanoparticles with capping ligands assembled by evaporation from an organic solvent. The resulting phase diagrams can be mapped quantitatively to existing experiments as a function of only two parameters: nanoparticle radius ratio (γ) and softness asymmetry (SA). Supported by DOE under Contract Number DE-AC02-07CH11358.

Prediction of binary nanoparticle superlattices from soft potentials

NASA Astrophysics Data System (ADS)

Horst, Nathan; Travesset, Alex

2016-01-01

Driven by the hypothesis that a sufficiently continuous short-ranged potential is able to account for shell flexibility and phonon modes and therefore provides a more realistic description of nanoparticle interactions than a hard sphere model, we compute the solid phase diagram of particles of different radii interacting with an inverse power law potential. From a pool of 24 candidate lattices, the free energy is optimized with respect to additional internal parameters and the p-exponent, determining the short-range properties of the potential, is varied between p = 12 and p = 6. The phase diagrams contain the phases found in ongoing self-assembly experiments, including DNA programmable self-assembly and nanoparticles with capping ligands assembled by evaporation from an organic solvent. The resulting phase diagrams can be mapped quantitatively to existing experiments as a function of only two parameters: Nanoparticle radius ratio (γ) and softness asymmetry.

A Comparison of Descriptive and Functional Analyses of Inappropriate Mealtime Behavior.

PubMed

Borrero, Carrie S W; England, Jennie D; Sarcia, Ben; Woods, Julia N

2016-12-01

In recent years, rather than being used to assess the potential function of a response, descriptive assessment methods have been applied to evaluate potential consequences or contingencies for problem behavior (Borrero, Woods, Borrero, Masler, & Lesser in Journal of Applied Behavior Analysis, 43 , 71-88. doi: 10.1901/jaba.2010.43-71, 2010) or to assist with designing baseline conditions to approximate caregiver behavior (Casey et al. in Behavior Modification, 33 , 537-558. doi: 10.1177/0145445509341457, 2009). It has been shown that descriptive assessments of some forms of problem behavior (e.g., self-injury, aggression) are not good indicators of behavioral function and should not be used exclusively when conducting functional behavior assessments (Thompson & Iwata in Journal of Applied Behavior Analysis, 40 , 333-338. doi: 10.1901/jaba.2007.56.06/epdf, 2007). However, the extent to which descriptive assessments of inappropriate mealtime behavior can predict behavioral function is not yet clear. We conducted descriptive assessments of inappropriate mealtime behavior and compared the results to functional analyses for ten children with severe food refusal. Results showed that, for 71 % of participants, the descriptive and functional analyses matched. These results suggest that the correspondence between descriptive and functional analyses, at least for inappropriate mealtime behavior, may be higher than that for other forms of problem behavior.

Modelling dewatering behaviour through an understanding of solids formation processes. Part II--solids separation considerations.

PubMed

Dustan, A C; Cohen, B; Petrie, J G

2005-05-30

An understanding of the mechanisms which control solids formation can provide information on the characteristics of the solids which are formed. The nature of the solids formed in turn impacts on dewatering behaviour. The 'upstream' solids formation determines a set of suspension characteristics: solids concentration, particle size distribution, solution ionic strength and electrostatic surface potential. These characteristics together define the suspension's rheological properties. However, the complicated interdependence of these has precluded the prediction of suspension rheology from such a fundamental description of suspension characteristics. Recent shear yield stress models, applied in this study to compressive yield, significantly reduce the empiricism required for the description of compressive rheology. Suspension compressibility and permeability uniquely define the dewatering behaviour, described in terms of settling, filtration and mechanical expression. These modes of dewatering may be described in terms of the same fundamental suspension mechanics model. In this way, it is possible to link dynamically the processes of solids formation and dewatering of the resultant suspension. This, ultimately, opens the door to improved operability of these processes. In part I of this paper we introduced an integrated system model for solids formation and dewatering. This model was demonstrated for the upstream processes using experimental data. In this current paper models of colloidal interactions and dewatering are presented and compared to experimental results from batch filtration tests. A novel approach to predicting suspension compressibility and permeability using a single test configuration is presented and tested.

Relationships between resting conductances, excitability, and t-system ionic homeostasis in skeletal muscle.

PubMed

Fraser, James A; Huang, Christopher L-H; Pedersen, Thomas H

2011-07-01

Activation of skeletal muscle fibers requires rapid sarcolemmal action potential (AP) conduction to ensure uniform excitation along the fiber length, as well as successful tubular excitation to initiate excitation-contraction coupling. In our companion paper in this issue, Pedersen et al. (2011. J. Gen. Physiol. doi:10.1085/jgp.201010510) quantify, for subthreshold stimuli, the influence upon both surface conduction velocity and tubular (t)-system excitation of the large changes in resting membrane conductance (G(M)) that occur during repetitive AP firing. The present work extends the analysis by developing a multi-compartment modification of the charge-difference model of Fraser and Huang to provide a quantitative description of the conduction velocity of actively propagated APs; the influence of voltage-gated ion channels within the t-system; the influence of t-system APs on ionic homeostasis within the t-system; the influence of t-system ion concentration changes on membrane potentials; and the influence of Phase I and Phase II G(M) changes on these relationships. Passive conduction properties of the novel model agreed with established linear circuit analysis and previous experimental results, while key simulations of AP firing were tested against focused experimental microelectrode measurements of membrane potential. This study thereby first quantified the effects of the t-system luminal resistance and voltage-gated Na(+) channel density on surface AP propagation and the resultant electrical response of the t-system. Second, it demonstrated the influence of G(M) changes during repetitive AP firing upon surface and t-system excitability. Third, it showed that significant K(+) accumulation occurs within the t-system during repetitive AP firing and produces a baseline depolarization of the surface membrane potential. Finally, it indicated that G(M) changes during repetitive AP firing significantly influence both t-system K(+) accumulation and its influence on the resting membrane potential. Thus, the present study emerges with a quantitative description of the changes in membrane potential, excitability, and t-system ionic homeostasis that occur during repetitive AP firing in skeletal muscle.

Emergence of a Stern Layer from the Incorporation of Hydration Interactions into the Gouy-Chapman Model of the Electrical Double Layer.

PubMed

Brown, Matthew A; Bossa, Guilherme Volpe; May, Sylvio

2015-10-27

In one of the most commonly used phenomenological descriptions of the electrical double layer, a charged solid surface and a diffuse region of mobile ions are separated from each other by a thin charge-depleted Stern layer. The Stern layer acts as a capacitor that improves the classical Gouy-Chapman model by increasing the magnitude of the surface potential and limiting the maximal counterion concentration. We show that very similar Stern-like properties of the diffuse double layer emerge naturally from adding a nonelectrostatic hydration repulsion to the electrostatic Coulomb potential. The interplay of electrostatic attraction and hydration repulsion of the counterions and the surface leads to the formation of a diffuse counterion layer that remains well separated from the surface. In addition, hydration repulsions between the ions limit and control the maximal ion concentration and widen the width of the diffuse double layer. Our mean-field model, which we express in terms of electrostatic and hydration potentials, is physically consistent and conceptually similar to the classical Gouy-Chapman model. It allows the incorporation of ion specificity, accounts for hydration properties of charged surfaces, and predicts Stern layer properties, which we analyze in terms of the effective size of the hydrated counterions.

Sao Paulo potential as a tool for calculating S factors of fusion reactions in dense stellar matter

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

Gasques, L. R.; Beard, M.; Wiescher, M.

2007-10-15

The goal of this paper is to test and justify the use of the Sao Paulo potential model for calculating astrophysical S factors for reactions involving stable and neutron-rich nuclei. In particular, we focus on the theoretical description of S factors at low energies. This is important for evaluating the reaction rates in dense stellar matter. We calculate the S factors for a number of reactions ({sup 16}O+{sup 16}O, {sup 20}O+{sup 20}O, {sup 20}O+{sup 26}Ne, {sup 20}O+{sup 32}Mg, {sup 26}Ne+{sup 26}Ne, {sup 26}Ne+{sup 32}Mg, {sup 32}Mg+{sup 32}Mg, {sup 22}O+{sup 22}O, {sup 24}O+{sup 24}O) with the Sao Paulo potential in themore » framework of a one-dimensional barrier penetration model. This approach can be easily applied for many other reactions involving different isotopes. To test the consistency of the model predictions, we compare our calculations with those performed within the coupled-channels and fermionic molecular dynamics models. Calculated S factors are parametrized by a simple analytic formula. The main properties and uncertainties of reaction rates (appropriate to dense matter in cores of massive white dwarfs and crusts of accreting neutron stars) are outlined.« less

[A new model fo the evaluation of measurements of the neurocranium].

PubMed

Seidler, H; Wilfing, H; Weber, G; Traindl-Prohazka, M; zur Nedden, D; Platzer, W

1993-12-01

A simple and user-friendly model for trigonometric description of the neurocranium based on newly defined points of measurement is presented. This model not only provides individual description, but also allows for an evaluation of developmental and phylogenetic aspects.

Programmable Potentials: Approximate N-body potentials from coarse-level logic.

PubMed

Thakur, Gunjan S; Mohr, Ryan; Mezić, Igor

2016-09-27

This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the "coefficients" of the potentials are smoothed versions of the associated logic functions. These potentials allow a potentially low-dimensional description of complex processes while still accurately capturing the relevant physics at the meso-scale. We present the proposed formalism to construct coarse-grained potential models for three examples: an inhibitor molecular system, bond breaking in chemical reactions, and DNA transcription from biology. The method can potentially be used in reverse for design of molecular processes by specifying properties of molecules that can carry them out.

Programmable Potentials: Approximate N-body potentials from coarse-level logic

NASA Astrophysics Data System (ADS)

Thakur, Gunjan S.; Mohr, Ryan; Mezić, Igor

2016-09-01

This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the “coefficients” of the potentials are smoothed versions of the associated logic functions. These potentials allow a potentially low-dimensional description of complex processes while still accurately capturing the relevant physics at the meso-scale. We present the proposed formalism to construct coarse-grained potential models for three examples: an inhibitor molecular system, bond breaking in chemical reactions, and DNA transcription from biology. The method can potentially be used in reverse for design of molecular processes by specifying properties of molecules that can carry them out.

Programmable Potentials: Approximate N-body potentials from coarse-level logic

PubMed Central

Thakur, Gunjan S.; Mohr, Ryan; Mezić, Igor

2016-01-01

This paper gives a systematic method for constructing an N-body potential, approximating the true potential, that accurately captures meso-scale behavior of the chemical or biological system using pairwise potentials coming from experimental data or ab initio methods. The meso-scale behavior is translated into logic rules for the dynamics. Each pairwise potential has an associated logic function that is constructed using the logic rules, a class of elementary logic functions, and AND, OR, and NOT gates. The effect of each logic function is to turn its associated potential on and off. The N-body potential is constructed as linear combination of the pairwise potentials, where the “coefficients” of the potentials are smoothed versions of the associated logic functions. These potentials allow a potentially low-dimensional description of complex processes while still accurately capturing the relevant physics at the meso-scale. We present the proposed formalism to construct coarse-grained potential models for three examples: an inhibitor molecular system, bond breaking in chemical reactions, and DNA transcription from biology. The method can potentially be used in reverse for design of molecular processes by specifying properties of molecules that can carry them out. PMID:27671683

Aeroelastic Model Structure Computation for Envelope Expansion

NASA Technical Reports Server (NTRS)

Kukreja, Sunil L.

2007-01-01

Structure detection is a procedure for selecting a subset of candidate terms, from a full model description, that best describes the observed output. This is a necessary procedure to compute an efficient system description which may afford greater insight into the functionality of the system or a simpler controller design. Structure computation as a tool for black-box modelling may be of critical importance in the development of robust, parsimonious models for the flight-test community. Moreover, this approach may lead to efficient strategies for rapid envelope expansion which may save significant development time and costs. In this study, a least absolute shrinkage and selection operator (LASSO) technique is investigated for computing efficient model descriptions of nonlinear aeroelastic systems. The LASSO minimises the residual sum of squares by the addition of an l(sub 1) penalty term on the parameter vector of the traditional 2 minimisation problem. Its use for structure detection is a natural extension of this constrained minimisation approach to pseudolinear regression problems which produces some model parameters that are exactly zero and, therefore, yields a parsimonious system description. Applicability of this technique for model structure computation for the F/A-18 Active Aeroelastic Wing using flight test data is shown for several flight conditions (Mach numbers) by identifying a parsimonious system description with a high percent fit for cross-validated data.

Descriptive vs. mechanistic network models in plant development in the post-genomic era.

PubMed

Davila-Velderrain, J; Martinez-Garcia, J C; Alvarez-Buylla, E R

2015-01-01

Network modeling is now a widespread practice in systems biology, as well as in integrative genomics, and it constitutes a rich and diverse scientific research field. A conceptually clear understanding of the reasoning behind the main existing modeling approaches, and their associated technical terminologies, is required to avoid confusions and accelerate the transition towards an undeniable necessary more quantitative, multidisciplinary approach to biology. Herein, we focus on two main network-based modeling approaches that are commonly used depending on the information available and the intended goals: inference-based methods and system dynamics approaches. As far as data-based network inference methods are concerned, they enable the discovery of potential functional influences among molecular components. On the other hand, experimentally grounded network dynamical models have been shown to be perfectly suited for the mechanistic study of developmental processes. How do these two perspectives relate to each other? In this chapter, we describe and compare both approaches and then apply them to a given specific developmental module. Along with the step-by-step practical implementation of each approach, we also focus on discussing their respective goals, utility, assumptions, and associated limitations. We use the gene regulatory network (GRN) involved in Arabidopsis thaliana Root Stem Cell Niche patterning as our illustrative example. We show that descriptive models based on functional genomics data can provide important background information consistent with experimentally supported functional relationships integrated in mechanistic GRN models. The rationale of analysis and modeling can be applied to any other well-characterized functional developmental module in multicellular organisms, like plants and animals.

An equivalent potential vorticity theory applied to the analysis and prediction of severe storm dynamics

NASA Technical Reports Server (NTRS)

Paine, D. A.; Kaplan, M. L.

1976-01-01

Potential vorticity theory is developed in a description of an equivalent potential temperature topography, and a new theory suited to the description of scale interaction is elaborated. Macroscale triggering of ageostrophic flow fields at the mesoscale, in turn leading to release of convective instability along narrow zones at the microscale, is examined. Correlation of appreciable decrease in potential vorticity with such phenomena as cumulonimbi, tornados, and duststorms is examined. The relevance of a multiscale energy-momentum cascade in numerical prediction of severe mesoscale and microscale phenomena from radiosonde data is reviewed. Hypotheses for mesoscale dynamics are constructed.

Faddeev calculation for ^9_ΛBe hypernucleus

NASA Astrophysics Data System (ADS)

Suslov, Vladimir; Filikhin, Igor; Vlahovic, Branislav

2003-04-01

Faddeev calculations are performed for the ^9_ΛBe hypernucleus in terms of α's and Λ clusters using various Λα potential models. The main goal of our calculations is to estimate higher partial waves contribution in binding energy of ^9_ΛBe ground state (1/2^+) and particularly contribution from the high partial waves of the Λα pair. Phenomenological Ali-Bodmer potential is employed for description of the αα interaction. This potential has s, d and g - waves components. For a Λα potential both form and parameters are uncertain, because Λα interaction data are limited by the experimental value of binding energy of the ^5_ΛHe hypernucleus, which is considered as the bound s-wave state of the Λα system. The binding energy of the ^9_ΛBe is calculated for two different cases. First the s-wave Λα potential acting in all partial waves in the Λα subsystem is used. Second, a recent more realistic Λα potential model including the s and p-partial components from work [1] is employed. We compared these models and discussed validity of the s-wave approximation for calculation of ^9_ΛBe hypernucleus. This work was partially supported by Department of Defenses through the grant No.DAAD 19-01-1-0795. The work of V.M.S and I.N.F was supported by the RFFI under Grant No. 02-02-16562. References: [1] K.S. Myint, S. Shinmura and Y. Akaishi, nucl-th/0209090.

Asymmetric Spherical Coupled Escape Probability: Model and Results for Optically Thick Cometary Comae

NASA Astrophysics Data System (ADS)

Gersch, Alan; A'Hearn, M. F.

2012-05-01

We have adapted the Coupled Escape Probability method of radiative transfer calculations for use in asymmetrical spherical situations and applied it to modeling molecular emission spectra of potentially optically thick cometary comae. Recent space missions (e.g. Deep Impact & EPOXI) have provided spectra from comets of unprecedented spatial resolution of the regions of the coma near the nucleus, where the coma may be optically thick. Currently active missions (e.g. Rosetta) and hopefully more in the future will continue the trend and demonstrate the need for better modeling of comae with optical depth effects included. Here we present a brief description of our model and results of interest for cometary studies, especially for space based observations. Although primarily motivated by the need for comet modeling, our (asymmetric spherical) radiative transfer model could be used for studying other astrophysical phenomena as well.

Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model.

PubMed

Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans

2012-08-01

Quantum chemical model calculations were carried out for modeling the ion transport through an isolated ion channel of a cell membrane. An isolated part of a natural ion channel was modeled. The model channel was a calixarene derivative, hydrated sodium and potassium ions were the models of the transported ion. The electrostatic potential of the channel and the energy of the channel-ion system were calculated as a function of the alkali ion position. Both attractive and repulsive ion-channel interactions were found. The calculations - namely the dependence of the system energy and the atomic charges of the water molecules with respect to the position of the alkali ion in the channel - revealed the molecular-structural background of the potassium selectivity of this artificial ion channel. It was concluded that the studied ion channel mimics real biological ion channel quite well.

Development of Parametric Mass and Volume Models for an Aerospace SOFC/Gas Turbine Hybrid System

NASA Technical Reports Server (NTRS)

Tornabene, Robert; Wang, Xiao-yen; Steffen, Christopher J., Jr.; Freeh, Joshua E.

2005-01-01

In aerospace power systems, mass and volume are key considerations to produce a viable design. The utilization of fuel cells is being studied for a commercial aircraft electrical power unit. Based on preliminary analyses, a SOFC/gas turbine system may be a potential solution. This paper describes the parametric mass and volume models that are used to assess an aerospace hybrid system design. The design tool utilizes input from the thermodynamic system model and produces component sizing, performance, and mass estimates. The software is designed such that the thermodynamic model is linked to the mass and volume model to provide immediate feedback during the design process. It allows for automating an optimization process that accounts for mass and volume in its figure of merit. Each component in the system is modeled with a combination of theoretical and empirical approaches. A description of the assumptions and design analyses is presented.

Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

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

D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it; Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it; Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it

2014-12-28

A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmannmore » inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.« less

On some approaches to model reversible magnetization processes

NASA Astrophysics Data System (ADS)

Chwastek, K.; Baghel, A. P. S.; Sai Ram, B.; Borowik, B.; Daniel, L.; Kulkarni, S. V.

2018-04-01

This paper focuses on the problem of how reversible magnetization processes are taken into account in contemporary descriptions of hysteresis curves. For comparison, three versions of the phenomenological T(x) model based on hyperbolic tangent mapping are considered. Two of them are based on summing the output of the hysteresis operator with a linear or nonlinear mapping. The third description is inspired by the concept of the product Preisach model. Total susceptibility is modulated with a magnetization-dependent function. The models are verified using measurement data for grain-oriented electrical steel. The proposed third description represents minor loops most accurately.

UAS in the NAS Project: Large-Scale Communication Architecture Simulations with NASA GRC Gen5 Radio Model

NASA Technical Reports Server (NTRS)

Kubat, Gregory

2016-01-01

This report provides a description and performance characterization of the large-scale, Relay architecture, UAS communications simulation capability developed for the NASA GRC, UAS in the NAS Project. The system uses a validated model of the GRC Gen5 CNPC, Flight-Test Radio model. Contained in the report is a description of the simulation system and its model components, recent changes made to the system to improve performance, descriptions and objectives of sample simulations used for test and verification, and a sampling and observations of results and performance data.

Format( )MEDIC( )Input

NASA Astrophysics Data System (ADS)

Foster, K.

1994-09-01

This document is a description of a computer program called Format( )MEDIC( )Input. The purpose of this program is to allow the user to quickly reformat wind velocity data in the Model Evaluation Database (MEDb) into a reasonable 'first cut' set of MEDIC input files (MEDIC.nml, StnLoc.Met, and Observ.Met). The user is cautioned that these resulting input files must be reviewed for correctness and completeness. This program will not format MEDb data into a Problem Station Library or Problem Metdata File. A description of how the program reformats the data is provided, along with a description of the required and optional user input and a description of the resulting output files. A description of the MEDb is not provided here but can be found in the RAS Division Model Evaluation Database Description document.

Quasi-static responses and variational principles in gradient plasticity

NASA Astrophysics Data System (ADS)

Nguyen, Quoc-Son

2016-12-01

Gradient models have been much discussed in the literature for the study of time-dependent or time-independent processes such as visco-plasticity, plasticity and damage. This paper is devoted to the theory of Standard Gradient Plasticity at small strain. A general and consistent mathematical description available for common time-independent behaviours is presented. Our attention is focussed on the derivation of general results such as the description of the governing equations for the global response and the derivation of related variational principles in terms of the energy and the dissipation potentials. It is shown that the quasi-static response under a loading path is a solution of an evolution variational inequality as in classical plasticity. The rate problem and the rate minimum principle are revisited. A time-discretization by the implicit scheme of the evolution equation leads to the increment problem. An increment of the response associated with a load increment is a solution of a variational inequality and satisfies also a minimum principle if the energy potential is convex. The increment minimum principle deals with stables solutions of the variational inequality. Some numerical methods are discussed in view of the numerical simulation of the quasi-static response.

Implicit Geometry Meshing for the simulation of Rotary Friction Welding

NASA Astrophysics Data System (ADS)

Schmicker, D.; Persson, P.-O.; Strackeljan, J.

2014-08-01

The simulation of Rotary Friction Welding (RFW) is a challenging task, since it states a coupled problem of phenomena like large plastic deformations, heat flux, contact and friction. In particular the mesh generation and its restoration when using a Lagrangian description of motion is of significant severity. In this regard Implicit Geometry Meshing (IGM) algorithms are promising alternatives to the more conventional explicit methods. Because of the implicit description of the geometry during remeshing, the IGM procedure turns out to be highly robust and generates spatial discretizations of high quality regardless of the complexity of the flash shape and its inclusions. A model for efficient RFW simulation is presented, which is based on a Carreau fluid law, an Augmented Lagrange approach in mapping the incompressible deformations, a penalty contact approach, a fully regularized Coulomb-/fluid friction law and a hybrid time integration strategy. The implementation of the IGM algorithm using 6-node triangular finite elements is described in detail. The techniques are demonstrated on a fairly complex friction welding problem, demonstrating the performance and the potentials of the proposed method. The techniques are general and straight-forward to implement, and offer the potential of successful adoption to a wide range of other engineering problems.

THE RADIATIVE NEUTRON CAPTURE ON 2H, 6Li, 7Li, 12C AND 13C AT ASTROPHYSICAL ENERGIES

NASA Astrophysics Data System (ADS)

Dubovichenko, Sergey; Dzhazairov-Kakhramanov, Albert; Burkova, Natalia

2013-05-01

The continued interest in the study of radiative neutron capture on atomic nuclei is due, on the one hand, to the important role played by this process in the analysis of many fundamental properties of nuclei and nuclear reactions, and, on the other hand, to the wide use of the capture cross-section data in the various applications of nuclear physics and nuclear astrophysics, and, also, to the importance of the analysis of primordial nucleosynthesis in the Universe. This paper is devoted to the description of results for the processes of the radiative neutron capture on certain light atomic nuclei at thermal and astrophysical energies. The consideration of these processes is done within the framework of the potential cluster model (PCM), general description of which was given earlier. The methods of usage of the results obtained, based on the phase shift analysis intercluster potentials, are demonstrated in calculations of the radiative capture characteristics. The considered capture reactions are not part of stellar thermonuclear cycles, but involve in the basic reaction chain of primordial nucleosynthesis in the course of the Universe formation.

Modeling of crack growth under mixed-mode loading by a molecular dynamics method and a linear fracture mechanics approach

NASA Astrophysics Data System (ADS)

Stepanova, L. V.

2017-12-01

Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is the Embedded Atom Method (EAM) potential. Plane specimens with an initial central crack are subjected to mixed-mode loadings. The simulation cell contains 400,000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide range of temperatures (from 0.1 K to 800 K) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields. The multi-parameter fracture criteria are based on the multi-parameter stress field description taking into account the higher order terms of the Williams series expansion of the crack tip fields.

The moment of inertia and isostasy of Mars

NASA Technical Reports Server (NTRS)

Reasenberg, R. D.

1977-01-01

The systematic and large deviation of the gravitational equipotential surface (EPS) of Mars from a spheroid of revolution suggests a description of Mars in terms of a spheroid nearly in isostatic equilibrium with an extra mass in the Tharsis region. The displacement from Mars and the shape of the spheroid are calculated by using this description and a Mars gravity model. The EPS is represented as a contour map of its height above the spheroid. This representation provides the first clear demonstration that the Hellas depression coincides with a depression in the EPS. The disequilibrium contribution of Tharsis to the coefficient J2 of the second-degree harmonics of gravitational potential of Mars is estimated to be (126 + or - 5) times 10 to the minus 6th. The optical flattening and dynamic flattening calculated on this basis are in substantially better agreement than are those calculated in the usual way.

Towards a mathematical theory of meaningful communication

NASA Astrophysics Data System (ADS)

Corominas-Murtra, Bernat; Fortuny, Jordi; Solé, Ricard V.

2014-04-01

Meaning has been left outside most theoretical approaches to information in biology. Functional responses based on an appropriate interpretation of signals have been replaced by a probabilistic description of correlations between emitted and received symbols. This assumption leads to potential paradoxes, such as the presence of a maximum information associated to a channel that creates completely wrong interpretations of the signals. Game-theoretic models of language evolution and other studies considering embodied communicating agents show that the correct (meaningful) match resulting from agent-agent exchanges is always achieved and natural systems obviously solve the problem correctly. Inspired by the concept of duality of the communicative sign stated by the swiss linguist Ferdinand de Saussure, here we present a complete description of the minimal system necessary to measure the amount of information that is consistently decoded. Several consequences of our developments are investigated, such as the uselessness of a certain amount of information properly transmitted for communication among autonomous agents.

Studies of particle wake potentials in plasmas

NASA Astrophysics Data System (ADS)

Ellis, Ian N.; Graziani, Frank R.; Glosli, James N.; Strozzi, David J.; Surh, Michael P.; Richards, David F.; Decyk, Viktor K.; Mori, Warren B.

2011-09-01

A detailed understanding of electron stopping and scattering in plasmas with variable values for the number of particles within a Debye sphere is still not at hand. Presently, there is some disagreement in the literature concerning the proper description of these processes. Theoretical models assume electrostatic (Coulomb force) interactions between particles and neglect magnetic effects. Developing and validating proper descriptions requires studying the processes using first-principle plasma simulations. We are using the particle-particle particle-mesh (PPPM) code ddcMD and the particle-in-cell (PIC) code BEPS to perform these simulations. As a starting point in our study, we examine the wake of a particle passing through a plasma in 3D electrostatic simulations performed with ddcMD and BEPS. In this paper, we compare the wakes observed in these simulations with each other and predictions from collisionless kinetic theory. The relevance of the work to Fast Ignition is discussed.

MPEG-7: standard metadata for multimedia content

NASA Astrophysics Data System (ADS)

Chang, Wo

2005-08-01

The eXtensible Markup Language (XML) metadata technology of describing media contents has emerged as a dominant mode of making media searchable both for human and machine consumptions. To realize this premise, many online Web applications are pushing this concept to its fullest potential. However, a good metadata model does require a robust standardization effort so that the metadata content and its structure can reach its maximum usage between various applications. An effective media content description technology should also use standard metadata structures especially when dealing with various multimedia contents. A new metadata technology called MPEG-7 content description has merged from the ISO MPEG standards body with the charter of defining standard metadata to describe audiovisual content. This paper will give an overview of MPEG-7 technology and what impact it can bring forth to the next generation of multimedia indexing and retrieval applications.

Plasmonics simulations including nonlocal effects using a boundary element method approach

NASA Astrophysics Data System (ADS)

Trügler, Andreas; Hohenester, Ulrich; García de Abajo, F. Javier

2017-09-01

Spatial nonlocality in the photonic response of metallic nanoparticles is actually known to produce near-field quenching and significant plasmon frequency shifts relative to local descriptions. As the control over size and morphology of fabricated nanostructures is truly reaching the nanometer scale, understanding and accounting for nonlocal phenomena is becoming increasingly important. Recent advances clearly point out the need to go beyond the local theory. We here present a general formalism for incorporating spatial dispersion effects through the hydrodynamic model and generalizations for arbitrary surface morphologies. Our method relies on the boundary element method, which we supplement with a nonlocal interaction potential. We provide numerical examples in excellent agreement with the literature for individual and paired gold nanospheres, and critically examine the accuracy of our approach. The present method involves marginal extra computational cost relative to local descriptions and facilitates the simulation of spatial dispersion effects in the photonic response of complex nanoplasmonic structures.

Bulk viscous cosmology with causal transport theory

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

Piattella, Oliver F.; Fabris, Júlio C.; Zimdahl, Winfried, E-mail: oliver.piattella@gmail.com, E-mail: fabris@pq.cnpq.br, E-mail: winfried.zimdahl@pq.cnpq.br

2011-05-01

We consider cosmological scenarios originating from a single imperfect fluid with bulk viscosity and apply Eckart's and both the full and the truncated Müller-Israel-Stewart's theories as descriptions of the non-equilibrium processes. Our principal objective is to investigate if the dynamical properties of Dark Matter and Dark Energy can be described by a single viscous fluid and how such description changes when a causal theory (Müller-Israel-Stewart's, both in its full and truncated forms) is taken into account instead of Eckart's non-causal one. To this purpose, we find numerical solutions for the gravitational potential and compare its behaviour with the corresponding ΛCDMmore » case. Eckart's and the full causal theory seem to be disfavoured, whereas the truncated theory leads to results similar to those of the ΛCDM model for a bulk viscous speed in the interval 10{sup −11} || cb{sup 2} ∼< 10{sup −8}.« less

Reproducible computational biology experiments with SED-ML--the Simulation Experiment Description Markup Language.

PubMed

Waltemath, Dagmar; Adams, Richard; Bergmann, Frank T; Hucka, Michael; Kolpakov, Fedor; Miller, Andrew K; Moraru, Ion I; Nickerson, David; Sahle, Sven; Snoep, Jacky L; Le Novère, Nicolas

2011-12-15

The increasing use of computational simulation experiments to inform modern biological research creates new challenges to annotate, archive, share and reproduce such experiments. The recently published Minimum Information About a Simulation Experiment (MIASE) proposes a minimal set of information that should be provided to allow the reproduction of simulation experiments among users and software tools. In this article, we present the Simulation Experiment Description Markup Language (SED-ML). SED-ML encodes in a computer-readable exchange format the information required by MIASE to enable reproduction of simulation experiments. It has been developed as a community project and it is defined in a detailed technical specification and additionally provides an XML schema. The version of SED-ML described in this publication is Level 1 Version 1. It covers the description of the most frequent type of simulation experiments in the area, namely time course simulations. SED-ML documents specify which models to use in an experiment, modifications to apply on the models before using them, which simulation procedures to run on each model, what analysis results to output, and how the results should be presented. These descriptions are independent of the underlying model implementation. SED-ML is a software-independent format for encoding the description of simulation experiments; it is not specific to particular simulation tools. Here, we demonstrate that with the growing software support for SED-ML we can effectively exchange executable simulation descriptions. With SED-ML, software can exchange simulation experiment descriptions, enabling the validation and reuse of simulation experiments in different tools. Authors of papers reporting simulation experiments can make their simulation protocols available for other scientists to reproduce the results. Because SED-ML is agnostic about exact modeling language(s) used, experiments covering models from different fields of research can be accurately described and combined.

Modeling mesoscale eddies

NASA Astrophysics Data System (ADS)

Canuto, V. M.; Dubovikov, M. S.

Mesoscale eddies are not resolved in coarse resolution ocean models and must be modeled. They affect both mean momentum and scalars. At present, no generally accepted model exists for the former; in the latter case, mesoscales are modeled with a bolus velocity u∗ to represent a sink of mean potential energy. However, comparison of u∗(model) vs. u∗ (eddy resolving code, [J. Phys. Ocean. 29 (1999) 2442]) has shown that u∗(model) is incomplete and that additional terms, "unrelated to thickness source or sinks", are required. Thus far, no form of the additional terms has been suggested. To describe mesoscale eddies, we employ the Navier-Stokes and scalar equations and a turbulence model to treat the non-linear interactions. We then show that the problem reduces to an eigenvalue problem for the mesoscale Bernoulli potential. The solution, which we derive in analytic form, is used to construct the momentum and thickness fluxes. In the latter case, the bolus velocity u∗ is found to contain two types of terms: the first type entails the gradient of the mean potential vorticity and represents a positive contribution to the production of mesoscale potential energy; the second type of terms, which is new, entails the velocity of the mean flow and represents a negative contribution to the production of mesoscale potential energy, or equivalently, a backscatter process whereby a fraction of the mesoscale potential energy is returned to the original reservoir of mean potential energy. This type of terms satisfies the physical description of the additional terms given by [J. Phys. Ocean. 29 (1999) 2442]. The mesoscale flux that enters the momentum equations is also contributed by two types of terms of the same physical nature as those entering the thickness flux. The potential vorticity flux is also shown to contain two types of terms: the first is of the gradient-type while the other terms entail the velocity of the mean flow. An expression is derived for the mesoscale diffusivity κM and for the mesoscale kinetic energy K in terms of the large-scale fields. The predicted κM( z) agrees with that of heuristic models. The complete mesoscale model in isopycnal coordinates is presented in Appendix D and can be used in coarse resolution ocean global circulation models.

Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

NASA Astrophysics Data System (ADS)

Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.

2015-10-01

We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (∼0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential. The Gao-Weber potential appears to give a more realistic description of cascade dynamics in SiC, but still has some shortcomings when the defect migration barriers are compared to the ab initio results.

ModelArchiver—A program for facilitating the creation of groundwater model archives

USGS Publications Warehouse

Winston, Richard B.

2018-03-01

ModelArchiver is a program designed to facilitate the creation of groundwater model archives that meet the requirements of the U.S. Geological Survey (USGS) policy (Office of Groundwater Technical Memorandum 2016.02, https://water.usgs.gov/admin/memo/GW/gw2016.02.pdf, https://water.usgs.gov/ogw/policy/gw-model/). ModelArchiver version 1.0 leads the user step-by-step through the process of creating a USGS groundwater model archive. The user specifies the contents of each of the subdirectories within the archive and provides descriptions of the archive contents. Descriptions of some files can be specified automatically using file extensions. Descriptions also can be specified individually. Those descriptions are added to a readme.txt file provided by the user. ModelArchiver moves the content of the archive to the archive folder and compresses some folders into .zip files.As part of the archive, the modeler must create a metadata file describing the archive. The program has a built-in metadata editor and provides links to websites that can aid in creation of the metadata. The built-in metadata editor is also available as a stand-alone program named FgdcMetaEditor version 1.0, which also is described in this report. ModelArchiver updates the metadata file provided by the user with descriptions of the files in the archive. An optional archive list file generated automatically by ModelMuse can streamline the creation of archives by identifying input files, output files, model programs, and ancillary files for inclusion in the archive.

The potential application of European market research data in dietary exposure modelling of food additives.

PubMed

Tennant, David Robin; Bruyninckx, Chris

2018-03-01

Consumer exposure assessments for food additives are incomplete without information about the proportions of foods in each authorised category that contain the additive. Such information has been difficult to obtain but the Mintel Global New Products Database (GNPD) provides information about product launches across Europe over the past 20 years. These data can be searched to identify products with specific additives listed on product labels and the numbers compared with total product launches for food and drink categories in the same database to determine the frequency of occurrence. There are uncertainties associated with the data but these can be managed by adopting a cautious and conservative approach. GNPD data can be mapped with authorised food categories and with food descriptions used in the EFSA Comprehensive European Food Consumption Surveys Database for exposure modelling. The data, when presented as percent occurrence, could be incorporated into the EFSA ANS Panel's 'brand-loyal/non-brand loyal exposure model in a quantitative way. Case studies of preservative, antioxidant, colour and sweetener additives showed that the impact of including occurrence data is greatest in the non-brand loyal scenario. Recommendations for future research include identifying occurrence data for alcoholic beverages, linking regulatory food codes, FoodEx and GNPD product descriptions, developing the use of occurrence data for carry-over foods and improving understanding of brand loyalty in consumer exposure models.

Computer Description of Black Hawk Helicopter

DTIC Science & Technology

1979-06-01

Model Combinatorial Geometry Models Black Hawk Helicopter Helicopter GIFT Computer Code Geometric Description of Targets 20. ABSTRACT...description was made using the technique of combinatorial geometry (COM-GEOM) and will be used as input to the GIFT computer code which generates Tliic...rnHp The data used bv the COVART comtmter code was eenerated bv the Geometric Information for Targets ( GIFT )Z computer code. This report documents

A Measurable Model of the Creative Process in the Context of a Learning Process

ERIC Educational Resources Information Center

Ma, Min; Van Oystaeyen, Fred

2016-01-01

The authors' aim was to arrive at a measurable model of the creative process by putting creativity in the context of a learning process. The authors aimed to provide a rather detailed description of how creative thinking fits in a general description of the learning process without trying to go into an analysis of a biological description of the…

Theory for polymer analysis using nanopore-based single-molecule mass spectrometry

PubMed Central

Reiner, Joseph E.; Kasianowicz, John J.; Nablo, Brian J.; Robertson, Joseph W. F.

2010-01-01

Nanometer-scale pores have demonstrated potential for the electrical detection, quantification, and characterization of molecules for biomedical applications and the chemical analysis of polymers. Despite extensive research in the nanopore sensing field, there is a paucity of theoretical models that incorporate the interactions between chemicals (i.e., solute, solvent, analyte, and nanopore). Here, we develop a model that simultaneously describes both the current blockade depth and residence times caused by individual poly(ethylene glycol) (PEG) molecules in a single α-hemolysin ion channel. Modeling polymer-cation binding leads to a description of two significant effects: a reduction in the mobile cation concentration inside the pore and an increase in the affinity between the polymer and the pore. The model was used to estimate the free energy of formation for K+-PEG inside the nanopore (≈-49.7 meV) and the free energy of PEG partitioning into the nanopore (≈0.76 meV per ethylene glycol monomer). The results suggest that rational, physical models for the analysis of analyte-nanopore interactions will develop the full potential of nanopore-based sensing for chemical and biological applications. PMID:20566890

Inner ear test battery in guinea pig models - a review.

PubMed

Young, Yi-Ho

2018-06-01

This study reviewed the development of the inner ear test battery comprising auditory brainstem response (ABR), and caloric, ocular vestibular-evoked myogenic potential (oVEMP), and cervical vestibular-evoked myogenic potential (cVEMP) tests in guinea pig models at our laboratory over the last 20 years. Detailed description of the methodology for testing the small animals is also included. Inner ear disorders, i.e. ototoxicity, noise exposure, or perilymph fistula were established in guinea pig models first. One to four weeks after operation, each animal underwent ABR, oVEMP, cVEMP, and caloric tests. Then, animals were sacrificed for morphological study in the temporal bones. Inner ear endorgans can be comprehensively evaluated in guinea pig models via an inner ear test battery, which provides thorough information on the cochlea, saccule, utricle, and semicircular canal function of guinea pigs. Coupled with morphological study in the temporal bones of the animals may help elucidate the mechanism of inner ear disorders in humans. The inner ear test battery in guinea pig models may encourage young researchers to perform basic study in animals and stimulate the progress of experimental otology which is in evolution.

Heavy precipitation episodes in the Western Mediterranean : Use of a semi-Lagrangian advection model for the fine-scale description of upper-level troughs

NASA Astrophysics Data System (ADS)

Gauthier, N.; Claud, C.; Funatsu, B. M.; Chaboureau, J.-P.; Argence, S.; Lambert, D.; Richard, E.; Hauchecorne, A.; Arbogast, P.; Maynard, K.

2009-09-01

Heavy precipitation events over the Mediterranean Sea are generally associated with upper-level troughs. The mesoscale structures of such troughs are however not well reproduced by the atmospheric analyses due to inappropriate spatial resolution. We propose here to use a semi-Lagrangian advection model called MIMOSA (Modélisation Isentrope du transport Méso-échelle de l'Ozone Stratosphérique par Advection) initially developed to describe stratospheric filaments, to calculate fine-scale Potential Vorticity (PV) fields on isentropic surfaces near the tropopause. After a description of MIMOSA, we will focus on the model-generated PV fields for several high impact weather cases that occurred over the Western Mediterreanean Sea. We will demonstrate the ability of MIMOSA to resolve fine scale structures of upper-level troughs considering the Algiers' flash flood, which occurred on November 2001, and then a heavy precipitation event over southeast France on the 5-6 September 2005. Finally, with a PV inversion method, we will show the impact of the fine scales PV structures as depicted by MIMOSA to improve the numerical simulation of a « hurricane » that hit Italy in September 2006, both in terms of surface pressure and precipitation forecasts.

Stochastic theory of photon flow in homogeneous and heterogeneous anisotropic biological and artificial material

NASA Astrophysics Data System (ADS)

Miller, Steven D.

1995-05-01

Standard Monte Carlo methods used in photon diffusion score absorbed photons or statistical weight deposited within voxels comprising a mesh. An alternative approach to a stochastic description is considered for rapid surface flux calculations and finite medias. Matrix elements are assigned to a spatial lattice whose function is to score vector intersections of scattered photons making transitions into either the forward or back solid angle half spaces. These complete matrix elements can be related to the directional fluxes within the lattice space. This model differentiates between ballistic, quasi-ballistic, and highly diffuse photon contributions, and effectively models the subsurface generation of a scattered light flux from a ballistic source. The connection between a path integral and diffusion is illustrated. Flux perturbations can be effectively illustrated for tissue-tumor-tissue and for 3 layer systems with strong absorption in one or more layers. For conditions where the diffusion theory has difficulties such as strong absorption, highly collimated sources, small finite volumes, and subsurface regions, the computation time of the algorithm is rapid with good accuracy and compliments other description of photon diffusion. The model has the potential to do computations relevant to photodynamic therapy (PDT) and analysis of laser beam interaction with tissues.

Mixed QM/MM molecular electrostatic potentials.

PubMed

Hernández, B; Luque, F J; Orozco, M

2000-05-01

A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.

Expansion Potentials for Exact Far-from-Equilibrium Spreading of Particles and Energy

DOE PAGES

Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2015-12-01

We report that the rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle current commutes with the Hamiltonian. Concrete examples include the energy current in the 1D spinless fermion model with nearest-neighbor interactions (XXZ spin chain), energy current in Lorentz-invariant theories or particle current in interacting Bose gases in arbitrary dimension. Even far from equilibrium, these rates are controlled by state functions, which we call "expansion potentials", expressed as integrals of equilibrium Drude weights. This relation between nonequilibriummore » quantities and linear response implies non-equilibrium Maxwell relations for the Drude weights. Lastly, we verify our results via DMRG calculations for the XXZ chain.« less

Software Design Description for the HYbrid Coordinate Ocean Model (HYCOM), Version 2.2

DTIC Science & Technology

2009-02-12

scalars. J. Phys. Oceanogr. 32: 240–264. Carnes, M., (2002). Data base description for the Generalized Digital Environmental Model ( GDEM -V) (U...Direction FCT Flux-Corrected Transport scheme GDEM Generalized Digital Environmental Model GISS NASA Goddard Institute for Space Studies GRD

α -induced reactions on 115In: Cross section measurements and statistical model analysis

NASA Astrophysics Data System (ADS)

Kiss, G. G.; Szücs, T.; Mohr, P.; Török, Zs.; Huszánk, R.; Gyürky, Gy.; Fülöp, Zs.

2018-05-01

Background: α -nucleus optical potentials are basic ingredients of statistical model calculations used in nucleosynthesis simulations. While the nucleon+nucleus optical potential is fairly well known, for the α +nucleus optical potential several different parameter sets exist and large deviations, reaching sometimes even an order of magnitude, are found between the cross section predictions calculated using different parameter sets. Purpose: A measurement of the radiative α -capture and the α -induced reaction cross sections on the nucleus 115In at low energies allows a stringent test of statistical model predictions. Since experimental data are scarce in this mass region, this measurement can be an important input to test the global applicability of α +nucleus optical model potentials and further ingredients of the statistical model. Methods: The reaction cross sections were measured by means of the activation method. The produced activities were determined by off-line detection of the γ rays and characteristic x rays emitted during the electron capture decay of the produced Sb isotopes. The 115In(α ,γ )119Sb and 115In(α ,n )Sb118m reaction cross sections were measured between Ec .m .=8.83 and 15.58 MeV, and the 115In(α ,n )Sb118g reaction was studied between Ec .m .=11.10 and 15.58 MeV. The theoretical analysis was performed within the statistical model. Results: The simultaneous measurement of the (α ,γ ) and (α ,n ) cross sections allowed us to determine a best-fit combination of all parameters for the statistical model. The α +nucleus optical potential is identified as the most important input for the statistical model. The best fit is obtained for the new Atomki-V1 potential, and good reproduction of the experimental data is also achieved for the first version of the Demetriou potentials and the simple McFadden-Satchler potential. The nucleon optical potential, the γ -ray strength function, and the level density parametrization are also constrained by the data although there is no unique best-fit combination. Conclusions: The best-fit calculations allow us to extrapolate the low-energy (α ,γ ) cross section of 115In to the astrophysical Gamow window with reasonable uncertainties. However, still further improvements of the α -nucleus potential are required for a global description of elastic (α ,α ) scattering and α -induced reactions in a wide range of masses and energies.

HYDROSCAPE: A SCAlable and ParallelizablE Rainfall Runoff Model for Hydrological Applications

NASA Astrophysics Data System (ADS)

Piccolroaz, S.; Di Lazzaro, M.; Zarlenga, A.; Majone, B.; Bellin, A.; Fiori, A.

2015-12-01

In this work we present HYDROSCAPE, an innovative streamflow routing method based on the travel time approach, and modeled through a fine-scale geomorphological description of hydrological flow paths. The model is designed aimed at being easily coupled with weather forecast or climate models providing the hydrological forcing, and at the same time preserving the geomorphological dispersion of the river network, which is kept unchanged independently on the grid size of rainfall input. This makes HYDROSCAPE particularly suitable for multi-scale applications, ranging from medium size catchments up to the continental scale, and to investigate the effects of extreme rainfall events that require an accurate description of basin response timing. Key feature of the model is its computational efficiency, which allows performing a large number of simulations for sensitivity/uncertainty analyses in a Monte Carlo framework. Further, the model is highly parsimonious, involving the calibration of only three parameters: one defining the residence time of hillslope response, one for channel velocity, and a multiplicative factor accounting for uncertainties in the identification of the potential maximum soil moisture retention in the SCS-CN method. HYDROSCAPE is designed with a simple and flexible modular structure, which makes it particularly prone to massive parallelization, customization according to the specific user needs and preferences (e.g., rainfall-runoff model), and continuous development and improvement. Finally, the possibility to specify the desired computational time step and evaluate streamflow at any location in the domain, makes HYDROSCAPE an attractive tool for many hydrological applications, and a valuable alternative to more complex and highly parametrized large scale hydrological models. Together with model development and features, we present an application to the Upper Tiber River basin (Italy), providing a practical example of model performance and characteristics.

NASA Ames potential flow analysis (POTFAN) geometry program (POTGEM), version 1

NASA Technical Reports Server (NTRS)

Medan, R. T.; Bullock, R. B.

1976-01-01

A computer program known as POTGEM is reported which has been developed as an independent segment of a three-dimensional linearized, potential flow analysis system and which is used to generate a panel point description of arbitrary, three-dimensional bodies from convenient engineering descriptions consisting of equations and/or tables. Due to the independent, modular nature of the program, it may be used to generate corner points for other computer programs.

Multiblob coarse-graining for mixtures of long polymers and soft colloids

NASA Astrophysics Data System (ADS)

Locatelli, Emanuele; Capone, Barbara; Likos, Christos N.

2016-11-01

Soft nanocomposites represent both a theoretical and an experimental challenge due to the high number of the microscopic constituents that strongly influence the behaviour of the systems. An effective theoretical description of such systems invokes a reduction of the degrees of freedom to be analysed, hence requiring the introduction of an efficient, quantitative, coarse-grained description. We here report on a novel coarse graining approach based on a set of transferable potentials that quantitatively reproduces properties of mixtures of linear and star-shaped homopolymeric nanocomposites. By renormalizing groups of monomers into a single effective potential between a f-functional star polymer and an homopolymer of length N0, and through a scaling argument, it will be shown how a substantial reduction of the to degrees of freedom allows for a full quantitative description of the system. Our methodology is tested upon full monomer simulations for systems of different molecular weight, proving its full predictive potential.

First principles modeling of the metal-electrolyte interface: A novel approach to the study of the electrochemical interface

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

Fernandez-Serra, Maria Victoria

2016-09-12

The research objective of this proposal is the computational modeling of the metal-electrolyte interface purely from first principles. The accurate calculation of the electrostatic potential at electrically biased metal-electrolyte interfaces is a current challenge for periodic “ab-initio” simulations. It is also an essential requisite for predicting the correspondence between the macroscopic voltage and the microscopic interfacial charge distribution in electrochemical fuel cells. This interfacial charge distribution is the result of the chemical bonding between solute and metal atoms, and therefore cannot be accurately calculated with the use of semi-empirical classical force fields. The project aims to study in detail themore » structure and dynamics of aqueous electrolytes at metallic interfaces taking into account the effect of the electrode potential. Another side of the project is to produce an accurate method to simulate the water/metal interface. While both experimental and theoretical surface scientists have made a lot of progress on the understanding and characterization of both atomistic structures and reactions at the solid/vacuum interface, the theoretical description of electrochemical interfaces is still lacking behind. A reason for this is that a complete and accurate first principles description of both the liquid and the metal interfaces is still computationally too expensive and complex, since their characteristics are governed by the explicit atomic and electronic structure built at the interface as a response to environmental conditions. This project will characterize in detail how different theoretical levels of modeling describer the metal/water interface. In particular the role of van der Waals interactions will be carefully analyzed and prescriptions to perform accurate simulations will be produced.« less

Collective flows of pions in Au+Au collisions at energies 1.0 and 1.5 GeV/nucleon

NASA Astrophysics Data System (ADS)

Liu, Yangyang; Wang, Yongjia; Li, Qingfeng; Liu, Ling

2018-03-01

Based on the newly updated version of the ultrarelativistic quantum molecular dynamics (UrQMD) model, the pion potentials obtained from the in-medium dispersion relation of the Δ -hole model and from the modified phenomenological approach are further introduced. Both the rapidity y0 and transverse-velocity ut 0 dependence of directed v1 and elliptic v2 flows of π+ and π- charged mesons produced from Au+Au collisions at two beam energies of 1.0 and 1.5 GeV/nucleon and within a large centrality region of 0

A study of density effects in plasmas using analytical approximations for the self-consistent potential

NASA Astrophysics Data System (ADS)

Poirier, M.

2015-06-01

Density effects in ionized matter require particular attention since they modify energies, wavefunctions and transition rates with respect to the isolated-ion situation. The approach chosen in this paper is based on the ion-sphere model involving a Thomas-Fermi-like description for free electrons, the bound electrons being described by a full quantum mechanical formalism. This permits to deal with plasmas out of thermal local equilibrium, assuming only a Maxwell distribution for free electrons. For H-like ions, such a theory provides simple and rather accurate analytical approximations for the potential created by free electrons. Emphasis is put on the plasma potential rather than on the electron density, since the energies and wavefunctions depend directly on this potential. Beyond the uniform electron gas model, temperature effects may be analyzed. In the case of H-like ions, this formalism provides analytical perturbative expressions for the energies, wavefunctions and transition rates. Explicit expressions are given in the case of maximum orbital quantum number, and compare satisfactorily with results from a direct integration of the radial Schrödinger equation. Some formulas for lower orbital quantum numbers are also proposed.

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

PubMed

Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

2017-04-11

In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation [ Flick et al. PNAS 2017 , 10.1073/pnas.1615509114 ] for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab initio description of matter-photon systems.

Folding model analyses of 12C-12C and 16O-16O elastic scattering using the density-dependent LOCV-averaged effective interaction

NASA Astrophysics Data System (ADS)

Rahmat, M.; Modarres, M.

2018-03-01

The averaged effective two-body interaction (AEI), which can be generated through the lowest order constrained variational (LOCV) method for symmetric nuclear matter (SNM) with the input [Reid68, Ann. Phys. 50, 411 (1968), 10.1016/0003-4916(68)90126-7] nucleon-nucleon potential, is used as the effective nucleon-nucleon potential in the folding model to describe the heavy-ion (HI) elastic scattering cross sections. The elastic scattering cross sections of 12C-12C and 16O-16O systems are calculated in the above framework. The results are compared with the corresponding calculations coming from the fitting procedures with the input finite range D D M 3 Y 1 -Reid potential and the available experimental data at different incident energies. It is shown that a reasonable description of the elastic 12C-12C and 16O-16O scattering data at the low and medium energies can be obtained by using the above LOCV AEI, without any need to define a parametrized density-dependent function in the effective nucleon-nucleon potential, which is formally considered in the typical D D M 3 Y 1 -Reid interactions.

An optical potential for the statically deformed actinide nuclei derived from a global spherical potential

NASA Astrophysics Data System (ADS)

Al-Rawashdeh, S. M.; Jaghoub, M. I.

2018-04-01

In this work we test the hypothesis that a properly deformed spherical optical potential, used within a channel-coupling scheme, provides a good description for the scattering data corresponding to neutron induced reactions on the heavy, statically deformed actinides and other lighter deformed nuclei. To accomplish our goal, we have deformed the Koning-Delaroche spherical global potential and then used it in a channel-coupling scheme. The ground-state is coupled to a sufficient number of inelastic rotational channels belonging to the ground-state band to ensure convergence. The predicted total cross sections, elastic and inelastic angular distributions are in good agreement with the experimental data. As a further test, we compare our results to those obtained by a global channel-coupled optical model whose parameters were obtained by fitting elastic and inelastic angular distributions in addition to total cross sections. Our results compare quite well with those obtained by the fitted, channel-coupled optical model. Below neutron incident energies of about 1MeV, our results show that scattering into the rotational excited states of the ground-state band plays a significant role in the scattering process and must be explicitly accounted for using a channel-coupling scheme.

Probability Theory Plus Noise: Descriptive Estimation and Inferential Judgment.

PubMed

Costello, Fintan; Watts, Paul

2018-01-01

We describe a computational model of two central aspects of people's probabilistic reasoning: descriptive probability estimation and inferential probability judgment. This model assumes that people's reasoning follows standard frequentist probability theory, but it is subject to random noise. This random noise has a regressive effect in descriptive probability estimation, moving probability estimates away from normative probabilities and toward the center of the probability scale. This random noise has an anti-regressive effect in inferential judgement, however. These regressive and anti-regressive effects explain various reliable and systematic biases seen in people's descriptive probability estimation and inferential probability judgment. This model predicts that these contrary effects will tend to cancel out in tasks that involve both descriptive estimation and inferential judgement, leading to unbiased responses in those tasks. We test this model by applying it to one such task, described by Gallistel et al. ). Participants' median responses in this task were unbiased, agreeing with normative probability theory over the full range of responses. Our model captures the pattern of unbiased responses in this task, while simultaneously explaining systematic biases away from normatively correct probabilities seen in other tasks. Copyright © 2018 Cognitive Science Society, Inc.

Derivation of the linear-logistic model and Cox's proportional hazard model from a canonical system description.

PubMed

Voit, E O; Knapp, R G

1997-08-15

The linear-logistic regression model and Cox's proportional hazard model are widely used in epidemiology. Their successful application leaves no doubt that they are accurate reflections of observed disease processes and their associated risks or incidence rates. In spite of their prominence, it is not a priori evident why these models work. This article presents a derivation of the two models from the framework of canonical modeling. It begins with a general description of the dynamics between risk sources and disease development, formulates this description in the canonical representation of an S-system, and shows how the linear-logistic model and Cox's proportional hazard model follow naturally from this representation. The article interprets the model parameters in terms of epidemiological concepts as well as in terms of general systems theory and explains the assumptions and limitations generally accepted in the application of these epidemiological models.

Sensitivity of fire behavior simulations to fuel model variations

Treesearch

Lucy A. Salazar

1985-01-01

Stylized fuel models, or numerical descriptions of fuel arrays, are used as inputs to fire behavior simulation models. These fuel models are often chosen on the basis of generalized fuel descriptions, which are related to field observations. Site-specific observations of fuels or fire behavior in the field are not readily available or necessary for most fire management...

Applicability of DFT model in reactive distillation

NASA Astrophysics Data System (ADS)

Staszak, Maciej

2017-11-01

The density functional theory (DFT) applicability to reactive distillation is discussed. Brief modeling techniques description of distillation and rectification with chemical reaction is provided as a background for quantum method usage description. The equilibrium and nonequilibrium distillation models are described for that purpose. The DFT quantum theory is concisely described. The usage of DFT in the modeling of reactive distillation is described in two parts. One of the fundamental and very important component of distillation modeling is vapor-liquid equilibrium description for which the DFT quantum approach can be used. The representative DFT models, namely COSMO-RS (Conductor like Screening Model for Real Solvents), COSMOSPACE (COSMO Surface Pair Activity Coefficient) and COSMO-SAC (SAC - segment activity coefficient) approaches are described. The second part treats the way in which the chemical reaction is described by means of quantum DFT method. The intrinsic reaction coordinate (IRC) method is described which is used to find minimum energy path of substrates to products transition. The DFT is one of the methods which can be used for that purpose. The literature data examples are provided which proves that IRC method is applicable for chemical reaction kinetics description.

A simulation model for wind energy storage systems. Volume 3: Program descriptions

NASA Technical Reports Server (NTRS)

Warren, A. W.; Edsinger, R. W.; Burroughs, J. D.

1977-01-01

Program descriptions, flow charts, and program listings for the SIMWEST model generation program, the simulation program, the file maintenance program, and the printer plotter program are given. For Vol 2, see .

Differences in Performance Among Test Statistics for Assessing Phylogenomic Model Adequacy.

PubMed

Duchêne, David A; Duchêne, Sebastian; Ho, Simon Y W

2018-05-18

Statistical phylogenetic analyses of genomic data depend on models of nucleotide or amino acid substitution. The adequacy of these substitution models can be assessed using a number of test statistics, allowing the model to be rejected when it is found to provide a poor description of the evolutionary process. A potentially valuable use of model-adequacy test statistics is to identify when data sets are likely to produce unreliable phylogenetic estimates, but their differences in performance are rarely explored. We performed a comprehensive simulation study to identify test statistics that are sensitive to some of the most commonly cited sources of phylogenetic estimation error. Our results show that, for many test statistics, traditional thresholds for assessing model adequacy can fail to reject the model when the phylogenetic inferences are inaccurate and imprecise. This is particularly problematic when analysing loci that have few variable informative sites. We propose new thresholds for assessing substitution model adequacy and demonstrate their effectiveness in analyses of three phylogenomic data sets. These thresholds lead to frequent rejection of the model for loci that yield topological inferences that are imprecise and are likely to be inaccurate. We also propose the use of a summary statistic that provides a practical assessment of overall model adequacy. Our approach offers a promising means of enhancing model choice in genome-scale data sets, potentially leading to improvements in the reliability of phylogenomic inference.

Description and Codification of Miscanthus × giganteus Growth Stages for Phenological Assessment

PubMed Central

Tejera, Mauricio D.; Heaton, Emily A.

2017-01-01

Triploid Miscanthus × giganteus (Greef et Deu. ex Hodkinson et Renvoize) is a sterile, perennial grass used for biomass production in temperate environments. While M. × giganteus has been intensively researched, a scale standardizing description of M. × giganteus morphological stages has not been developed. Here we provide such a scale by adapting the widely-used Biologische Bundesanstalt, Bundessortenamt, CHemische Industrie (BBCH) scale and its corresponding numerical code to describe stages of morphological development in M. × giganteus using observations of the “Freedom” and “Illinois” clone in Iowa, USA. Descriptive keys with images are also presented. Because M. × giganteus plants overlap in the field, the scale was first applied to individual stems and then scaled up to assess plants or communities. Of the 10 principal growth stages in the BBCH system, eight were observed in M. × giganteus. Each principal stage was subdivided into secondary stages to enable a detailed description of developmental progression. While M. × giganteus does not have seed development stages, descriptions of those stages are provided to extend the scale to other Miscanthus genotypes. We present methods to use morphological development data to assess phenology by calculating the onset, duration, and abundance of each developmental stage. This scale has potential to harmonize previously described study-specific scales and standardize results across studies. Use of the precise staging presented here should more tightly constrain estimates of developmental parameters in crop models and increase the efficacy of timing-sensitive crop management practices like pest control and harvest. PMID:29062320

Der Patient als Experte.

PubMed

Dubs

1998-01-01

Patients as Experts: Determining Benefit by Using Assessments of Ability (ICIDH)When health economy and quality mangement are dealing with the cost-benefit relationship, to this day description, calculation, and assessment of the benefit are missing to a great extent. Deliberations in terms of cause and effect do not go beyond the model of pathogenesis (etiology - pathology - manifestation) and descriptions on the organ level (ICD). Only the international classification of impairments, disabilities, and handicaps (ICIDH) as a separate estimation of the resulting manifestations of illness on the levels of organ, individual, and society is capable to elucidate this benefit. It is the patient who is the expert to decide what he needs, what he wants, and what he can do, thus, evaluating on an individual level his loss of capability. The ICIDH is regarded as the key for the management of chronic diseases. The characteristics of being chronically ill require the integration of salutogenesis and the consideration of the hierarchy of needs. The specially developed MARA model serves as pragmatic basis for the description of the benefits of carried out and omitted interventions as changes of abilities by using the MARA curve (mean age-related ability) as ethical guideline. In quality circles the MARA model, which is based on ICIDH, hierarchy of needs and salutogenesis, can offer apatient-oriented basis of discussion for benefit assessments, and, in a pragmatical way, it can facilitate the introduction of evidence-based medicine. By the change of view from the organ level with multifactorial aspects to the individual level, in which the abilities can be understood as a monofactor, a high consensus potential between several participants of discussion in health service is possible.

A shallow water model for the propagation of tsunami via Lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Zergani, Sara; Aziz, Z. A.; Viswanathan, K. K.

2015-01-01

An efficient implementation of the lattice Boltzmann method (LBM) for the numerical simulation of the propagation of long ocean waves (e.g. tsunami), based on the nonlinear shallow water (NSW) wave equation is presented. The LBM is an alternative numerical procedure for the description of incompressible hydrodynamics and has the potential to serve as an efficient solver for incompressible flows in complex geometries. This work proposes the NSW equations for the irrotational surface waves in the case of complex bottom elevation. In recent time, equation involving shallow water is the current norm in modelling tsunami operations which include the propagation zone estimation. Several test-cases are presented to verify our model. Some implications to tsunami wave modelling are also discussed. Numerical results are found to be in excellent agreement with theory.

3MdB: the Mexican Million Models database

NASA Astrophysics Data System (ADS)

Morisset, C.; Delgado-Inglada, G.

2014-10-01

The 3MdB is an original effort to construct a large multipurpose database of photoionization models. This is a more modern version of a previous attempt based on Cloudy3D and IDL tools. It is accessed by MySQL requests. The models are obtained using the well known and widely used Cloudy photoionization code (Ferland et al, 2013). The database is aimed to host grids of models with different references to identify each project and to facilitate the extraction of the desired data. We present here a description of the way the database is managed and some of the projects that use 3MdB. Anybody can ask for a grid to be run and stored in 3MdB, to increase the visibility of the grid and the potential side applications of it.

Detecting Inconsistencies in Multi-View Models with Variability

NASA Astrophysics Data System (ADS)

Lopez-Herrejon, Roberto Erick; Egyed, Alexander

Multi-View Modeling (MVM) is a common modeling practice that advocates the use of multiple, different and yet related models to represent the needs of diverse stakeholders. Of crucial importance in MVM is consistency checking - the description and verification of semantic relationships amongst the views. Variability is the capacity of software artifacts to vary, and its effective management is a core tenet of the research in Software Product Lines (SPL). MVM has proven useful for developing one-of-a-kind systems; however, to reap the potential benefits of MVM in SPL it is vital to provide consistency checking mechanisms that cope with variability. In this paper we describe how to address this need by applying Safe Composition - the guarantee that all programs of a product line are type safe. We evaluate our approach with a case study.

TWINTAN: A program for transonic wall interference assessment in two-dimensional wind tunnels

NASA Technical Reports Server (NTRS)

Kemp, W. B., Jr.

1980-01-01

A method for assessing the wall interference in transonic two dimensional wind tunnel test was developed and implemented in a computer program. The method involves three successive solutions of the transonic small disturbance potential equation to define the wind tunnel flow, the perturbation attriburable to the model, and the equivalent free air flow around the model. Input includes pressure distributions on the model and along the top and bottom tunnel walls which are used as boundary conditions for the wind tunnel flow. The wall induced perturbation fields is determined as the difference between the perturbation in the tunnel flow solution and the perturbation attributable to the model. The methodology used in the program is described and detailed descriptions of the computer program input and output are presented. Input and output for a sample case are given.

The HIV Cure Research Agenda: The Role of Mathematical Modelling and Cost-Effectiveness Analysis.

PubMed

Freedberg, Kenneth A; Possas, Cristina; Deeks, Steven; Ross, Anna Laura; Rosettie, Katherine L; Di Mascio, Michele; Collins, Chris; Walensky, Rochelle P; Yazdanpanah, Yazdan

The research agenda towards an HIV cure is building rapidly. In this article, we discuss the reasons for and methodological approach to using mathematical modeling and cost-effectiveness analysis in this agenda. We provide a brief description of the proof of concept for cure and the current directions of cure research. We then review the types of clinical economic evaluations, including cost analysis, cost-benefit analysis, and cost-effectiveness analysis. We describe the use of mathematical modeling and cost-effectiveness analysis early in the HIV epidemic as well as in the era of combination antiretroviral therapy. We then highlight the novel methodology of Value of Information analysis and its potential role in the planning of clinical trials. We close with recommendations for modeling and cost-effectiveness analysis in the HIV cure agenda.

Cross-comparison of spacecraft-environment interaction model predictions applied to Solar Probe Plus near perihelion

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

Marchand, R.; Miyake, Y.; Usui, H.

2014-06-15

Five spacecraft-plasma models are used to simulate the interaction of a simplified geometry Solar Probe Plus (SPP) satellite with the space environment under representative solar wind conditions near perihelion. By considering similarities and differences between results obtained with different numerical approaches under well defined conditions, the consistency and validity of our models can be assessed. The impact on model predictions of physical effects of importance in the SPP mission is also considered by comparing results obtained with and without these effects. Simulation results are presented and compared with increasing levels of complexity in the physics of interaction between solar environmentmore » and the SPP spacecraft. The comparisons focus particularly on spacecraft floating potentials, contributions to the currents collected and emitted by the spacecraft, and on the potential and density spatial profiles near the satellite. The physical effects considered include spacecraft charging, photoelectron and secondary electron emission, and the presence of a background magnetic field. Model predictions obtained with our different computational approaches are found to be in agreement within 2% when the same physical processes are taken into account and treated similarly. The comparisons thus indicate that, with the correct description of important physical effects, our simulation models should have the required skill to predict details of satellite-plasma interaction physics under relevant conditions, with a good level of confidence. Our models concur in predicting a negative floating potential V{sub fl}∼−10V for SPP at perihelion. They also predict a “saturated emission regime” whereby most emitted photo- and secondary electron will be reflected by a potential barrier near the surface, back to the spacecraft where they will be recollected.« less

Report of the LSPI/NASA Workshop on Lunar Base Methodology Development

NASA Technical Reports Server (NTRS)

Nozette, Stewart; Roberts, Barney

1985-01-01

Groundwork was laid for computer models which will assist in the design of a manned lunar base. The models, herein described, will provide the following functions for the successful conclusion of that task: strategic planning; sensitivity analyses; impact analyses; and documentation. Topics addressed include: upper level model description; interrelationship matrix; user community; model features; model descriptions; system implementation; model management; and plans for future action.

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

PubMed

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

[Ambivalence, old age and agency: Meaning of age-specific ambivalence for the construction of narrative identity].

PubMed

Richter, Anna Sarah

2016-01-01

Different models of the formation of age identity explain the empirically determined difference between the chronological age and the age which is subjectively perceived by elderly people themselves. From a biographical point of view and on the basis of two maximally contrasting empirical cases, this article investigates the ways ambivalence appears in the narrations of elderly people about personal aging and the narrative strategies of coping with this experience of ambivalence. The results of the analysis indicate that the conceptualization of age identity in the different models should be seen more as descriptions of potential but not necessary forms of coping with age-specific ambivalences.

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.

Conformal model of gravitons

NASA Astrophysics Data System (ADS)

Donoghue, John F.

2017-08-01

In the description of general covariance, the vierbein and the Lorentz connection can be treated as independent fundamental fields. With the usual gauge Lagrangian, the Lorentz connection is characterized by an asymptotically free running coupling. When running from high energy, the coupling gets large at a scale which can be called the Planck mass. If the Lorentz connection is confined at that scale, the low energy theory can have the Einstein Lagrangian induced at low energy through dimensional transmutation. However, in general there will be new divergences in such a theory and the Lagrangian basis should be expanded. I construct a conformally invariant model with a larger basis size which potentially may have the same property.

Mixed-mode oscillations and interspike interval statistics in the stochastic FitzHugh-Nagumo model

NASA Astrophysics Data System (ADS)

Berglund, Nils; Landon, Damien

2012-08-01

We study the stochastic FitzHugh-Nagumo equations, modelling the dynamics of neuronal action potentials in parameter regimes characterized by mixed-mode oscillations. The interspike time interval is related to the random number of small-amplitude oscillations separating consecutive spikes. We prove that this number has an asymptotically geometric distribution, whose parameter is related to the principal eigenvalue of a substochastic Markov chain. We provide rigorous bounds on this eigenvalue in the small-noise regime and derive an approximation of its dependence on the system's parameters for a large range of noise intensities. This yields a precise description of the probability distribution of observed mixed-mode patterns and interspike intervals.

On the engineering design for systematic integration of agent-orientation in industrial automation.

PubMed

Yu, Liyong; Schüller, Andreas; Epple, Ulrich

2014-09-01

In today's automation industry, agent-oriented development of system functionalities appears to have a great potential for increasing autonomy and flexibility of complex operations, while lowering the workload of users. In this paper, we present a reference model for the harmonious and systematical integration of agent-orientation in industrial automation. Considering compatibility with existing automation systems and best practice, this model combines advantages of function block technology, service orientation and native description methods from the automation standard IEC 61131-3. This approach can be applied as a guideline for the engineering design of future agent-oriented automation systems. Copyright © 2014 ISA. Published by Elsevier Ltd. All rights reserved.

Ion-rejection, electrokinetic and electrochemical properties of a nanoporous track-etched membrane and their interpretation by means of space charge model.

PubMed

Yaroshchuk, Andriy; Boiko, Yuriy; Makovetskiy, Alexandre

2009-08-18

Due to their straight cylindrical pores, nanoporous track-etched membranes are suitable materials for studies of the fundamentals of nanofluidics. In contrast to single nanochannels, the nano/micro interface, in this case, can be quantitatively considered within the scope of macroscopically 1D models. The pressure-induced changes in the concentration of dilute KCl solutions (salt rejection phenomenon) have been studied experimentally with a commercially available nanoporous track-etched membrane of poly (ethylene terephthalate) (pore diameter ca. 21 nm). Besides that, we have also studied the concomitant stationary transmembrane electrical phenomenon (filtration potential) and carried out time-resolved measurements of the electrical response to a rapid pressure switch-off (within 5-10 ms). The latter has enabled us to split the filtration potential into the streaming potential and membrane potential components. In this way, we could also confirm that the observed nonlinearity of filtration potential, as a function of the transmembrane volume flow, was primarily caused by the salt rejection. The results of experimental measurements have been interpreted by means of a space charge model with the surface charge density being a single fitting parameter (the pore size was estimated from the membrane hydraulic permeability). By using the surface charge density fitted to the salt rejection data, the results of electrical measurements could be reproduced theoretically with a typical accuracy of 10% or better. Taking into account the simplifications made in the modeling, this accuracy appears to be good and confirms the quantitative applicability of the basic concept of space charge model to the description of transport properties of dilute electrolyte solutions in nanochannels of ca. 20 nm.

Aeroelastic Model Structure Computation for Envelope Expansion

NASA Technical Reports Server (NTRS)

Kukreja, Sunil L.

2007-01-01

Structure detection is a procedure for selecting a subset of candidate terms, from a full model description, that best describes the observed output. This is a necessary procedure to compute an efficient system description which may afford greater insight into the functionality of the system or a simpler controller design. Structure computation as a tool for black-box modeling may be of critical importance in the development of robust, parsimonious models for the flight-test community. Moreover, this approach may lead to efficient strategies for rapid envelope expansion that may save significant development time and costs. In this study, a least absolute shrinkage and selection operator (LASSO) technique is investigated for computing efficient model descriptions of non-linear aeroelastic systems. The LASSO minimises the residual sum of squares with the addition of an l(Sub 1) penalty term on the parameter vector of the traditional l(sub 2) minimisation problem. Its use for structure detection is a natural extension of this constrained minimisation approach to pseudo-linear regression problems which produces some model parameters that are exactly zero and, therefore, yields a parsimonious system description. Applicability of this technique for model structure computation for the F/A-18 (McDonnell Douglas, now The Boeing Company, Chicago, Illinois) Active Aeroelastic Wing project using flight test data is shown for several flight conditions (Mach numbers) by identifying a parsimonious system description with a high percent fit for cross-validated data.

Dementia service centres in Austria: A comprehensive support and early detection model for persons with dementia and their caregivers – theoretical foundations and model description

PubMed Central

Span, Edith; Reisberg, Barry

2015-01-01

Despite the highly developed social services in Austria, the County of Upper Austria, one of the nine counties of Austria had only very limited specialized services for persons with dementia and their caregivers in 2001. Support groups existed in which the desire for more specialized services was voiced. In response to this situation, funding was received to develop a new structure for early disease detection and long term support for both the person with dementia and their caregivers. This article describes the development of the model of the Dementia Service Centres (DSCs) and the successes and difficulties encountered in the process of implementing the model in six different rural regions of Upper Austria. The DSC was described in the First Austrian Dementia Report as one of the potential service models for the future. PMID:24339114

Dementia service centres in Austria: A comprehensive support and early detection model for persons with dementia and their caregivers - theoretical foundations and model description.

PubMed

Auer, Stefanie R; Span, Edith; Reisberg, Barry

2015-07-01

Despite the highly developed social services in Austria, the County of Upper Austria, one of the nine counties of Austria had only very limited specialized services for persons with dementia and their caregivers in 2001. Support groups existed in which the desire for more specialized services was voiced. In response to this situation, funding was received to develop a new structure for early disease detection and long term support for both the person with dementia and their caregivers. This article describes the development of the model of the Dementia Service Centres (DSCs) and the successes and difficulties encountered in the process of implementing the model in six different rural regions of Upper Austria. The DSC was described in the First Austrian Dementia Report as one of the potential service models for the future. © The Author(s) 2013.

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

NASA Astrophysics Data System (ADS)

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

2009-05-01

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

Partially linearized external models to active-space coupled-cluster through connected hextuple excitations.

PubMed

Xu, Enhua; Ten-No, Seiichiro L

2018-06-05

Partially linearized external models to active-space coupled-cluster through hextuple excitations, for example, CC{SDtqph} L , CCSD{tqph} L , and CCSD{tqph} hyb, are implemented and compared with the full active-space CCSDtqph. The computational scaling of CCSDtqph coincides with that for the standard coupled-cluster singles and doubles (CCSD), yet with a much large prefactor. The approximate schemes to linearize the external excitations higher than doubles are significantly cheaper than the full CCSDtqph model. These models are applied to investigate the bond dissociation energies of diatomic molecules (HF, F 2 , CuH, and CuF), and the potential energy surfaces of the bond dissociation processes of HF, CuH, H 2 O, and C 2 H 4 . Among the approximate models, CCSD{tqph} hyb provides very accurate descriptions compared with CCSDtqph for all of the tested systems. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

An experimentally-informed coarse-grained 3-site-per-nucleotide model of DNA: Structure, thermodynamics, and dynamics of hybridization

PubMed Central

Hinckley, Daniel M.; Freeman, Gordon S.; Whitmer, Jonathan K.; de Pablo, Juan J.

2013-01-01

A new 3-Site-Per-Nucleotide coarse-grained model for DNA is presented. The model includes anisotropic potentials between bases involved in base stacking and base pair interactions that enable the description of relevant structural properties, including the major and minor grooves. In an improvement over available coarse-grained models, the correct persistence length is recovered for both ssDNA and dsDNA, allowing for simulation of non-canonical structures such as hairpins. DNA melting temperatures, measured for duplexes and hairpins by integrating over free energy surfaces generated using metadynamics simulations, are shown to be in quantitative agreement with experiment for a variety of sequences and conditions. Hybridization rate constants, calculated using forward-flux sampling, are also shown to be in good agreement with experiment. The coarse-grained model presented here is suitable for use in biological and engineering applications, including nucleosome positioning and DNA-templated engineering. PMID:24116642

A phenomenological retention tank model using settling velocity distributions.

PubMed

Maruejouls, T; Vanrolleghem, P A; Pelletier, G; Lessard, P

2012-12-15

Many authors have observed the influence of the settling velocity distribution on the sedimentation process in retention tanks. However, the pollutants' behaviour in such tanks is not well characterized, especially with respect to their settling velocity distribution. This paper presents a phenomenological modelling study dealing with the way by which the settling velocity distribution of particles in combined sewage changes between entering and leaving an off-line retention tank. The work starts from a previously published model (Lessard and Beck, 1991) which is first implemented in a wastewater management modelling software, to be then tested with full-scale field data for the first time. Next, its performance is improved by integrating the particle settling velocity distribution and adding a description of the resuspension due to pumping for emptying the tank. Finally, the potential of the improved model is demonstrated by comparing the results for one more rain event. Copyright © 2011 Elsevier Ltd. All rights reserved.

Induced mitochondrial membrane potential for modeling solitonic conduction of electrotonic signals

PubMed Central

Poznanski, R. R.; Cacha, L. A.; Ali, J.; Rizvi, Z. H.; Yupapin, P.; Salleh, S. H.; Bandyopadhyay, A.

2017-01-01

A cable model that includes polarization-induced capacitive current is derived for modeling the solitonic conduction of electrotonic potentials in neuronal branchlets with microstructure containing endoplasmic membranes. A solution of the nonlinear cable equation modified for fissured intracellular medium with a source term representing charge ‘soakage’ is used to show how intracellular capacitive effects of bound electrical charges within mitochondrial membranes can influence electrotonic signals expressed as solitary waves. The elastic collision resulting from a head-on collision of two solitary waves results in localized and non-dispersing electrical solitons created by the nonlinearity of the source term. It has been shown that solitons in neurons with mitochondrial membrane and quasi-electrostatic interactions of charges held by the microstructure (i.e., charge ‘soakage’) have a slower velocity of propagation compared with solitons in neurons with microstructure, but without endoplasmic membranes. When the equilibrium potential is a small deviation from rest, the nonohmic conductance acts as a leaky channel and the solitons are small compared when the equilibrium potential is large and the outer mitochondrial membrane acts as an amplifier, boosting the amplitude of the endogenously generated solitons. These findings demonstrate a functional role of quasi-electrostatic interactions of bound electrical charges held by microstructure for sustaining solitons with robust self-regulation in their amplitude through changes in the mitochondrial membrane equilibrium potential. The implication of our results indicate that a phenomenological description of ionic current can be successfully modeled with displacement current in Maxwell’s equations as a conduction process involving quasi-electrostatic interactions without the inclusion of diffusive current. This is the first study in which solitonic conduction of electrotonic potentials are generated by polarization-induced capacitive current in microstructure and nonohmic mitochondrial membrane current. PMID:28880876

Induced mitochondrial membrane potential for modeling solitonic conduction of electrotonic signals.

PubMed

Poznanski, R R; Cacha, L A; Ali, J; Rizvi, Z H; Yupapin, P; Salleh, S H; Bandyopadhyay, A

2017-01-01

A cable model that includes polarization-induced capacitive current is derived for modeling the solitonic conduction of electrotonic potentials in neuronal branchlets with microstructure containing endoplasmic membranes. A solution of the nonlinear cable equation modified for fissured intracellular medium with a source term representing charge 'soakage' is used to show how intracellular capacitive effects of bound electrical charges within mitochondrial membranes can influence electrotonic signals expressed as solitary waves. The elastic collision resulting from a head-on collision of two solitary waves results in localized and non-dispersing electrical solitons created by the nonlinearity of the source term. It has been shown that solitons in neurons with mitochondrial membrane and quasi-electrostatic interactions of charges held by the microstructure (i.e., charge 'soakage') have a slower velocity of propagation compared with solitons in neurons with microstructure, but without endoplasmic membranes. When the equilibrium potential is a small deviation from rest, the nonohmic conductance acts as a leaky channel and the solitons are small compared when the equilibrium potential is large and the outer mitochondrial membrane acts as an amplifier, boosting the amplitude of the endogenously generated solitons. These findings demonstrate a functional role of quasi-electrostatic interactions of bound electrical charges held by microstructure for sustaining solitons with robust self-regulation in their amplitude through changes in the mitochondrial membrane equilibrium potential. The implication of our results indicate that a phenomenological description of ionic current can be successfully modeled with displacement current in Maxwell's equations as a conduction process involving quasi-electrostatic interactions without the inclusion of diffusive current. This is the first study in which solitonic conduction of electrotonic potentials are generated by polarization-induced capacitive current in microstructure and nonohmic mitochondrial membrane current.

Research accomplished at the Knowledge Based Systems Lab: IDEF3, version 1.0

NASA Technical Reports Server (NTRS)

Mayer, Richard J.; Menzel, Christopher P.; Mayer, Paula S. D.

1991-01-01

An overview is presented of the foundations and content of the evolving IDEF3 process flow and object state description capture method. This method is currently in beta test. Ongoing efforts in the formulation of formal semantics models for descriptions captured in the outlined form and in the actual application of this method can be expected to cause an evolution in the method language. A language is described for the representation of process and object state centered system description. IDEF3 is a scenario driven process flow modeling methodology created specifically for these types of descriptive activities.

Adaption of a corrector module to the IMP dynamics program

NASA Technical Reports Server (NTRS)

1972-01-01

The corrector module of the RAEIOS program and the IMP dynamics computer program were combined to achieve a date-fitting capability with the more general spacecraft dynamics models of the IMP program. The IMP dynamics program presents models of spacecraft dynamics for satellites with long, flexible booms. The properties of the corrector are discussed and a description is presented of the performance criteria and search logic for parameter estimation. A description is also given of the modifications made to add the corrector to the IMP program. This includes subroutine descriptions, common definitions, definition of input, and a description of output.

Systematic study of 16O-induced fusion with the improved quantum molecular dynamics model

NASA Astrophysics Data System (ADS)

Wang, Ning; Zhao, Kai; Li, Zhuxia

2014-11-01

The heavy-ion fusion reactions with 16O bombarding on 62Ni,65Cu,74Ge,148Nd,180Hf,186W,208Pb,238U are systematically investigated with the improved quantum molecular dynamics model. The fusion cross sections at energies near and above the Coulomb barriers can be reasonably well reproduced by using this semiclassical microscopic transport model with the parameter sets SkP* and IQ3a. The dynamical nucleus-nucleus potentials and the influence of Fermi constraint on the fusion process are also studied simultaneously. In addition to the mean field, the Fermi constraint also plays a key role for the reliable description of the fusion process and for improving the stability of fragments in heavy-ion collisions.

Utilization of building information modeling in infrastructure’s design and construction

NASA Astrophysics Data System (ADS)

Zak, Josef; Macadam, Helen

2017-09-01

Building Information Modeling (BIM) is a concept that has gained its place in the design, construction and maintenance of buildings in Czech Republic during recent years. This paper deals with description of usage, applications and potential benefits and disadvantages connected with implementation of BIM principles in the preparation and construction of infrastructure projects. Part of the paper describes the status of BIM implementation in Czech Republic, and there is a review of several virtual design and construction practices in Czech Republic. Examples of best practice are presented from current infrastructure projects. The paper further summarizes experiences with new technologies gained from the application of BIM related workflows. The focus is on the BIM model utilization for the machine control systems on site, quality assurance, quality management and construction management.

Operations planning for Space Station Freedom - And beyond

NASA Technical Reports Server (NTRS)

Gibson, Stephen S.; Martin, Thomas E.; Durham, H. J.

1992-01-01

The potential of automated planning and electronic execution systems for enhancing operations on board Space Station Freedom (SSF) are discussed. To exploit this potential the Operations Planning and Scheduling Subsystem is being developed at the NASA Johnson Space Center. Such systems may also make valuable contributions to the operation of resource-constrained, long-duration space habitats of the future. Points that should be considered during the design of future long-duration manned space missions are discussed. Early development of a detailed operations concept as an end-to-end mission description offers a basis for iterative design evaluation, refinement, and option comparison, particularly when used with an advanced operations planning system capable of modeling the operations and resource constraints of the proposed designs.

Temperature Dependence of Thermodynamic Properties of Thallium Chloride and Thallium Bromide

NASA Astrophysics Data System (ADS)

Kavanoz, H. B.

2015-02-01

Thermodynamic properties as lattice parameters, thermal expansion, heat capacities Cp and Cv, bulk modulus, and Gruneisen parameter of ionic halides TlCl and TlBr in solid and liquid phases were studied using classical molecular dynamics simulation (MD) with interionic Vashistha-Rahman (VR) model potential. In addition to the static and transport properties which have been previously reported by the author [13], this study further confirms that temperature dependence of the calculated thermophysical properties of TlCl and TlBr are in agreement with the available experimental data at both solid and liquid phases in terms of providing an alternative rigid ion potential. The results give a fairly good description of TlCl and TlBr in the temperature range 10-1000 K.

A Lunar Optical-Ultraviolet-Infrared Synthesis Array (LOUISA)

NASA Technical Reports Server (NTRS)

Burns, Jack O. (Editor); Johnson, Stewart W. (Editor); Duric, Nebojsa (Editor)

1992-01-01

This document contains papers presented at a workshop held to consider 'optical ultraviolet infrared' interferometric observations from the moon. Part 1 is an introduction. Part 2 is a description of current and planned ground-based interferometers. Part 3 is a description of potential space-based interferometers. Part 4 addresses the potential for interferometry on the moon. Part 5 is the report of the workshop's working groups. Concluding remarks, summary, and conclusions are presented in Part 6.

Workplace measurements by the U.S. Occupational Safety and Health Administration since 1979: Descriptive analysis and potential uses for exposure assessment

PubMed Central

2013-01-01

This letter summarizes modifications to the results presented in Lavoué et al. (2012): Lavoué, J., Burstyn, I., Friesen, M. (2012) Workplace Measurements by the US Occupational Safety and Health Administration since 1979: Descriptive Analysis and Potential Uses for Exposure Assessment. Annals of occupational hygiene 57(1):77–97. Although several results were altered, the conclusions were not affected by the changes. PMID:23946941

Workplace measurements by the U.S. Occupational Safety and Health Administration since 1979: Descriptive analysis and potential uses for exposure assessment.

PubMed

Lavoue, J; Friesen, M C; Burstyn, I

2013-06-01

This letter summarizes modifications to the results presented in Lavoué et al. (2012): Lavoué, J., Burstyn, I.,Friesen, M. (2012) Workplace Measurements by the US Occupational Safety and Health Administration since1979: Descriptive Analysis and Potential Uses for Exposure Assessment. Annals of occupational hygiene57(1):77–97. Although several results were altered, the conclusions were not affected by the changes.

The Marshall Engineering Thermosphere (MET) Model. Volume 1; Technical Description

NASA Technical Reports Server (NTRS)

Smith, R. E.

1998-01-01

Volume 1 presents a technical description of the Marshall Engineering Thermosphere (MET) model atmosphere and a summary of its historical development. Various programs developed to augment the original capability of the model are discussed in detail. The report also describes each of the individual subroutines developed to enhance the model. Computer codes for these subroutines are contained in four appendices.

Transport coefficient computation based on input/output reduced order models

NASA Astrophysics Data System (ADS)

Hurst, Joshua L.

The guiding purpose of this thesis is to address the optimal material design problem when the material description is a molecular dynamics model. The end goal is to obtain a simplified and fast model that captures the property of interest such that it can be used in controller design and optimization. The approach is to examine model reduction analysis and methods to capture a specific property of interest, in this case viscosity, or more generally complex modulus or complex viscosity. This property and other transport coefficients are defined by a input/output relationship and this motivates model reduction techniques that are tailored to preserve input/output behavior. In particular Singular Value Decomposition (SVD) based methods are investigated. First simulation methods are identified that are amenable to systems theory analysis. For viscosity, these models are of the Gosling and Lees-Edwards type. They are high order nonlinear Ordinary Differential Equations (ODEs) that employ Periodic Boundary Conditions. Properties can be calculated from the state trajectories of these ODEs. In this research local linear approximations are rigorously derived and special attention is given to potentials that are evaluated with Periodic Boundary Conditions (PBC). For the Gosling description LTI models are developed from state trajectories but are found to have limited success in capturing the system property, even though it is shown that full order LTI models can be well approximated by reduced order LTI models. For the Lees-Edwards SLLOD type model nonlinear ODEs will be approximated by a Linear Time Varying (LTV) model about some nominal trajectory and both balanced truncation and Proper Orthogonal Decomposition (POD) will be used to assess the plausibility of reduced order models to this system description. An immediate application of the derived LTV models is Quasilinearization or Waveform Relaxation. Quasilinearization is a Newton's method applied to the ODE operator equation. Its a recursive method that solves nonlinear ODE's by solving a LTV systems at each iteration to obtain a new closer solution. LTV models are derived for both Gosling and Lees-Edwards type models. Particular attention is given to SLLOD Lees-Edwards models because they are in a form most amenable to performing Taylor series expansion, and the most commonly used model to examine viscosity. With linear models developed a method is presented to calculate viscosity based on LTI Gosling models but is shown to have some limitations. To address these issues LTV SLLOD models are analyzed with both Balanced Truncation and POD and both show that significant order reduction is possible. By examining the singular values of both techniques it is shown that Balanced Truncation has a potential to offer greater reduction, which should be expected as it is based on the input/output mapping instead of just the state information as in POD. Obtaining reduced order systems that capture the property of interest is challenging. For Balanced Truncation reduced order models for 1-D LJ and FENE systems are obtained and are shown to capture the output of interest fairly well. However numerical challenges currently limit this analysis to small order systems. Suggestions are presented to extend this method to larger systems. In addition reduced 2nd order systems are obtained from POD. Here the challenge is extending the solution beyond the original period used for the projection, in particular identifying the manifold the solution travels along. The remaining challenges are presented and discussed.

Evaluating Pragmatic Competence in Nigerian Undergraduates' Language Errors within Descriptive ESL Writing

ERIC Educational Resources Information Center

Muhammad, Anas Sa'idu; Nair, Subadrah Madhawa

2017-01-01

This study investigates the level of pragmatic competence for ESL writing skills among Nigerian undergraduates. Methodologically, it adopts descriptive research design within the explanatory framework of the QUAN-Qual model. The instruments used are descriptive essay text and focus group interview questions. In writing the descriptive essays, a…

Microcomputer pollution model for civilian airports and Air Force bases. Model description

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

Segal, H.M.; Hamilton, P.L.

1988-08-01

This is one of three reports describing the Emissions and Dispersion Modeling System (EDMS). EDMS is a complex source emissions/dispersion model for use at civilian airports and Air Force bases. It operates in both a refined and a screening mode and is programmed for an IBM-XT (or compatible) computer. This report--MODEL DESCRIPTION--provides the technical description of the model. It first identifies the key design features of both the emissions (EMISSMOD) and dispersion (GIMM) portions of EDMS. It then describes the type of meteorological information the dispersion model can accept and identifies the manner in which it preprocesses National Climatic Centermore » (NCC) data prior to a refined-model run. The report presents the results of running EDMS on a number of different microcomputers and compares EDMS results with those of comparable models. The appendices elaborate on the information noted above and list the source code.« less

Thermal Protection System of the Space Shuttle

NASA Technical Reports Server (NTRS)

Cleland, John; Iannetti, Francesco

1989-01-01

The Thermal Protection System (TPS), introduced by NASA, continues to incorporate many of the advances in materials over the past two decades. A comprehensive, single-volume summary of the TPS, including system design rationales, key design features, and broad descriptions of the subsystems of TPS (E.g., reusable surface insulation, leading edge structural, and penetration subsystems) is provided. Details of all elements of TPS development and application are covered (materials properties, manufacturing, modeling, testing, installation, and inspection). Disclosures and inventions are listed and potential commercial application of TPS-related technology is discussed.

Holographic scalar fields in Kaluza-Klein framework

NASA Astrophysics Data System (ADS)

Erkan, Sevda; Pirinccioglu, Nurettin; Salti, Mustafa; Aydogdu, Oktay

2017-12-01

Making use of the Friedmann-Robertson-Walker (FRW) type Kaluza-Klein universe (KKU), we discuss the holographic dark energy density (HDED) in order to develop its correspondence with some scalar field descriptions such as the tachyon, quintessence, DBI-essence, dilaton and the k-essence. It is concluded that the Kaluza-Klein-type HDED proposal becomes stable throughout the history of our universe and is consistent with the current status of the universe. Next, we obtain the exact solutions of self-interacting potential and scalar field function for the selected models.

Independent Engineering Assessment of the Army’s Transportation Plan for BRAC Recommendation #133 Project Fort Belvoir - Mark Center, Virginia

DTIC Science & Technology

2011-11-30

does not display a currently valid OMB control number. 1. REPORT DATE 30 NOV 2011 2. REPORT TYPE 3. DATES COVERED 00-00-2011 to 00-00-2011 4...Appropriate site variables (for purposes of accurate modeling); • Potential queues caused by the access control facility to the south parking...to LoS D LoS Control Delay/Vehicle (sec) Qualitative Description A ≤10 Good progression, few stops, and short cycle lengths B >10 - 20 Good

Properties of Localized Protons in Neutron Star Matter at Finite Temperatures

NASA Astrophysics Data System (ADS)

Szmaglinski, A.; Kubis, S.; Wójcik, W.

2014-02-01

We study properties of the proton component of neutron star matter for realistic nuclear models. Vanishing of the nuclear symmetry energy implies proton-neutron separation in dense nuclear matter. Protons which form admixture tend to be localized in potential wells. Here, we extend the description of proton localization to finite temperatures. It appears that the protons are still localized at temperatures typical for hot neutron stars. That fact has important astrophysical consequences. Moreover, the temperature inclusion leads to unexpected results for the behavior of the proton localized state.

Basalt models for the Mars penetrator mission: Geology of the Amboy Lava Field, California

NASA Technical Reports Server (NTRS)

Greeley, R.; Bunch, T. E.

1976-01-01

Amboy lava field (San Bernardino County, California) is a Holocene basalt flow selected as a test site for potential Mars Penetrators. A discussion is presented of (1) the general relations of basalt flow features and textures to styles of eruptions on earth, (2) the types of basalt flows likely to be encountered on Mars and the rationale for selection of the Amboy lava field as a test site, (3) the general geology of the Amboy lava field, and (4) detailed descriptions of the target sites at Amboy lava field.

Longitudinal Relationship Between Drinking with Peers, Descriptive Norms, and Adolescent Alcohol Use

PubMed Central

Brooks-Russell, Ashley; Simons-Morton, Bruce; Haynie, Denise; Farhat, Tilda; Wang, Jing

2014-01-01

Descriptive norms are consistently found to predict adolescent alcohol use but less is known about the factors that predict descriptive norms. The objective of this study is to test if drinking with peers predicts later alcohol consumption and if this relationship is mediated by a change in the descriptive norms of peer alcohol use. Data are from a nationally representative cohort of high school students surveyed in the 10th and 11th grade (N=2,162). Structural equation modeling was used to test a mediation model of the relationship between drinking with peers (T1) on later alcohol use (T2) and mediation of the relationship by descriptive norms (T2). Descriptive norms significantly mediated the relationship between drinking with peers and alcohol use for both males and females with a somewhat larger effect for males compared to females. These results support a continued focus on the development and evaluation of interventions to alter descriptive norms of alcohol use. PMID:23564529

Longitudinal relationship between drinking with peers, descriptive norms, and adolescent alcohol use.

PubMed

Brooks-Russell, Ashley; Simons-Morton, Bruce; Haynie, Denise; Farhat, Tilda; Wang, Jing

2014-08-01

Descriptive norms are consistently found to predict adolescent alcohol use but less is known about the factors that predict descriptive norms. The objective of this study is to test if drinking with peers predicts later alcohol consumption and if this relationship is mediated by a change in the descriptive norms of peer alcohol use. Data are from a nationally representative cohort of high school students surveyed in the 10th and 11th grade (N = 2,162). Structural equation modeling was used to test a mediation model of the relationship between drinking with peers (T1) on later alcohol use (T2) and mediation of the relationship by descriptive norms (T2). Descriptive norms significantly mediated the relationship between drinking with peers and alcohol use for both males and females with a somewhat larger effect for males compared to females. These results support a continued focus on the development and evaluation of interventions to alter descriptive norms of alcohol use.

Real-time management of a multipurpose water reservoir with a heteroscedastic inflow model

NASA Astrophysics Data System (ADS)

Pianosi, F.; Soncini-Sessa, R.

2009-10-01

Stochastic dynamic programming has been extensively used as a method for designing optimal regulation policies for water reservoirs. However, the potential of this method is dramatically reduced by its computational burden, which often forces to introduce strong approximations in the model of the system, especially in the description of the reservoir inflow. In this paper, an approach to partially remedy this problem is proposed and applied to a real world case study. It foresees solving the management problem on-line, using a reduced model of the system and the inflow forecast provided by a dynamic model. By doing so, all the hydrometeorological information that is available in real-time is fully exploited. The model here proposed for the inflow forecasting is a nonlinear, heteroscedastic model that provides both the expected value and the standard deviation of the inflow through dynamic relations. The effectiveness of such model for the purpose of the reservoir regulation is evaluated through simulation and comparison with the results provided by conventional homoscedastic inflow models.

A phenomenological intra-laminar plasticity model for FRP composite materials

NASA Astrophysics Data System (ADS)

Zhou, Yinhua; Hou, Chi; Wang, Wenzhi; Zhao, Meiying; Wan, Xiaopeng

2015-07-01

The nonlinearity of fibre-reinforced polymer (FRP) composites have significant effects on the analysis of composite structures. This article proposes a phenomenological intralaminar plasticity model to represent the nonlinearity of FRP composite materials. Based on the model presented by Ladeveze et al., the plastic potential and hardening functions are improved to give a more rational description of phenomenological nonlinearity behavior. A four-parameter hardening model is built to capture important features of the hardening curve and consequently gives the good matching of the experiments. Within the frame of plasticity theory, the detailed constitutive model, the numerical algorithm and the derivation of the tangent stiffness matrix are presented in this study to improve model robustness. This phenomenological model achieved excellent agreement between the experimental and simulation results in element scale respectively for glass fibre-reinforced polymer (GFRP) and carbon fibre-reinforced polymer (CFRP). Moreover, the model is capable of simulating the nonlinear phenomenon of laminates, and good agreement is achieved in nearly all cases.

A novel approach to teach the generation of bioelectrical potentials from a descriptive and quantitative perspective.

PubMed

Rodriguez-Falces, Javier

2013-12-01

In electrophysiology studies, it is becoming increasingly common to explain experimental observations using both descriptive methods and quantitative approaches. However, some electrophysiological phenomena, such as the generation of extracellular potentials that results from the propagation of the excitation source along the muscle fiber, are difficult to describe and conceptualize. In addition, most traditional approaches aimed at describing extracellular potentials consist of complex mathematical machinery that gives no chance for physical interpretation. The aim of the present study is to present a new method to teach the formation of extracellular potentials around a muscle fiber from both a descriptive and quantitative perspective. The implementation of this method was tested through a written exam and a satisfaction survey. The new method enhanced the ability of students to visualize the generation of bioelectrical potentials. In addition, the new approach improved students' understanding of how changes in the fiber-to-electrode distance and in the shape of the excitation source are translated into changes in the extracellular potential. The survey results show that combining general principles of electrical fields with accurate graphic imagery gives students an intuitive, yet quantitative, feel for electrophysiological signals and enhances their motivation to continue their studies in the biomedical engineering field.

Different universality classes at the yielding transition of amorphous systems

NASA Astrophysics Data System (ADS)

Jagla, E. A.

2017-08-01

We study the yielding transition of a two-dimensional amorphous system under shear by using a mesoscopic elasto-plastic model. The model combines a full (tensorial) description of the elastic interactions in the system and the possibility of structural reaccommodations that are responsible for the plastic behavior. The possible structural reaccommodations are encoded in the form of a "plastic disorder" potential, which is chosen independently at each position of the sample to account for local heterogeneities. We observe that the stress must exceed a critical value σc in order for the system to yield. In addition, when the system yields a flow curve (relating stress σ and strain rate γ ˙) of the form γ ˙˜(σ-σc) β is obtained. Remarkably, we observe the value of β to depend on some details of the plastic disorder potential. For smooth potentials a value of β ≃2.0 is obtained, whereas for potentials obtained as a concatenation of smooth pieces a value β ≃1.5 is observed in the simulations. This indicates a dependence of critical behavior on details of the plastic behavior. In addition, by integrating out nonessential, harmonic degrees of freedom, we derive a simplified scalar version of the model that represents a collection of interacting Prandtl-Tomlinson particles. A mean-field treatment of this interaction reproduces the difference of β exponents for the two classes of plastic disorder potentials and provides values of β that compare favorably with those found in the full simulations.

Research-Based Model for Adult Consumer-Homemaking Education.

ERIC Educational Resources Information Center

Ball State Univ., Muncie, IN.

This model is designed to be used as a guide by all teachers and designers of adult vocational consumer and homemaking courses who usually function as program planners. Chapter 1 contains an operational definition, the rationale, and description of intended users. Chapter 2 presents the model description with an overview and discussion of the…

Professional Education in Expert Search: A Content Model

ERIC Educational Resources Information Center

Smith, Catherine L.; Roseberry, Martha I.

2013-01-01

This paper presents a descriptive model of the subject matter taught in courses on expert search in ALA-accredited programs, answering the question: What is taught in formal professional education on search expertise? The model emerged from a grounded content analysis of 44 course descriptions and 16 syllabi, and was validated via a review of…

DIVWAG Model Documentation. Volume II. Programmer/Analyst Manual. Part 4.

DTIC Science & Technology

1976-07-01

Model Constant Data Deck Structure . .. .... IV-13-A-40 Appendix B. Movement Model Program Descriptions . .. .. . .IV-13-B-1 1. Introduction...Data ................ IV-15-A-17 11. Airmobile Constant Data Deck Structure .. ...... .. IV-15-A-30 Appendix B. Airmobile Model Program Descriptions...Make no changes. 12. AIRMOBILE CONSTANT DATA DECK STRUCTURE . The deck structure required by the Airmobile Model constant data load program and the data

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome

DTIC Science & Technology

2017-01-10

benchmarks of conformational sampling methods and their all-atom force fields plus solvent descriptions to accurately model structural transitions on a...atom simulations of proteins is the replacement of explicit water interactions with a continuum description of treating implicitly the bulk physical... structure was reported by Amarasinghe and coworkers (Leung et al., 2015) of the Ebola nucleoprotein NP in complex with a 28-residue peptide extracted

Preferred mental models in reasoning about spatial relations.

PubMed

Jahn, Georg; Knauff, Markus; Johnson-Laird, P N

2007-12-01

The theory of mental models postulates that individuals infer that a spatial description is consistent only if they can construct a model in which all the assertions in the description are true. Individuals prefer a parsimonious representation, and so, when a description is consistent with more than one possible layout of entities on the left-right dimension, individuals in our culture prefer to construct models working from left to right. They also prefer to locate entities referred to in the same assertion as adjacent to one another in a model. And, if possible, they tend to chunk entities into a single unit in order to capture several possibilities in a single model. We report four experiments corroborating these predictions. The results shed light on the integration of relational assertions, and they show that participants exploit implicit constraints in building models of spatial relations.

Equations of state for real gases on the nuclear scale

NASA Astrophysics Data System (ADS)

Vovchenko, Volodymyr

2017-07-01

The formalism to augment the classical models of the equation of state for real gases with quantum statistical effects is presented. It allows an arbitrary excluded volume procedure to model repulsive interactions, and an arbitrary density-dependent mean field to model attractive interactions. Variations on the excluded volume mechanism include van der Waals (VDW) and Carnahan-Starling models, while the mean fields are based on VDW, Redlich-Kwong-Soave, Peng-Robinson, and Clausius equations of state. The VDW parameters of the nucleon-nucleon interaction are fitted in each model to the properties of the ground state of nuclear matter, and the following range of values is obtained: a =330 -430 MeV fm3 and b =2.5 -4.4 fm3 . In the context of the excluded volume approach, the fits to the nuclear ground state disfavor the values of the effective hard-core radius of a nucleon significantly smaller than 0.5 fm , at least for the nuclear matter region of the phase diagram. Modifications to the standard VDW repulsion and attraction terms allow one to improve significantly the value of the nuclear incompressibility factor K0, bringing it closer to empirical estimates. The generalization to include the baryon-baryon interactions into the hadron resonance gas model is performed. The behavior of the baryon-related lattice QCD observables at zero chemical potential is shown to be strongly correlated to the nuclear matter properties: an improved description of the nuclear incompressibility also yields an improved description of the lattice data at μ =0 .

Model of excitation-contraction coupling of rat neonatal ventricular myocytes.

PubMed

Korhonen, Topi; Hänninen, Sandra L; Tavi, Pasi

2009-02-01

The neonatal rat ventricular myocyte culture is one of the most popular experimental cardiac cell models. To our knowledge, the excitation-contraction coupling (ECC) of these cells, i.e., the process linking the electrical activity to the cytosolic Ca2+ transient and contraction, has not been previously analyzed, nor has it been presented as a complete system in detail. Neonatal cardiomyocytes are in the postnatal developmental stage, and therefore, the features of their ECC differ vastly from those of adult ventricular myocytes. We present the first complete analysis of ECC in these cells by characterizing experimentally the action potential and calcium signaling and developing the first mathematical model of ECC in neonatal cardiomyocytes that we know of. We show that in comparison to adult cardiomyocytes, neonatal cardiomyocytes have long action potentials, heterogeneous cytosolic Ca2+ signals, weaker sarcoplasmic reticulum Ca2+ handling, and stronger sarcolemmal Ca2+ handling, with a significant contribution by the Na+/Ca2+ exchanger. The developed model reproduces faithfully the ECC of rat neonatal cardiomyocytes with a novel description of spatial cytosolic [Ca2+] signals. Simulations also demonstrate how an increase in the cell size (hypertrophy) affects the ECC in neonatal cardiomyocytes. This model of ECC in developing cardiomyocytes provides a platform for developing future models of cardiomyocytes at different developmental stages.

Normal anatomy and histology of the adult zebrafish.

PubMed

Menke, Aswin L; Spitsbergen, Jan M; Wolterbeek, Andre P M; Woutersen, Ruud A

2011-08-01

The zebrafish has been shown to be an excellent vertebrate model for studying the roles of specific genes and signaling pathways. The sequencing of its genome and the relative ease with which gene modifications can be performed have led to the creation of numerous human disease models that can be used for testing the potential and the toxicity of new pharmaceutical compounds. Many pharmaceutical companies already use the zebrafish for prescreening purposes. So far, the focus has been on ecotoxicity and the effects on embryonic development, but there is a trend to expand the use of the zebrafish with acute, subchronic, and chronic toxicity studies that are currently still carried out with the more conventional test animals such as rodents. However, before we can fully realize the potential of the zebrafish as an animal model for understanding human development, disease, and toxicology, we must first greatly advance our knowledge of normal zebrafish physiology, anatomy, and histology. To further this knowledge, we describe, in the present article, location and histology of the major zebrafish organ systems with a brief description of their function.

Tails of the Travelling Gaussian model and the relative age effect: Tales of age discrimination and wasted talent

PubMed Central

Doyle, John R.; Angell, Rob

2017-01-01

The Relative Age Effect (RAE) documents the inherent disadvantages of being younger rather than older in an age-banded cohort, typically a school- or competition-year, to the detriment of career-progression, earnings and wellbeing into adulthood. We develop the Tails of the Travelling Gaussian (TTG) to model the mechanisms behind RAE. TTG has notable advantages over existing approaches, which have been largely descriptive, potentially confounded, and non-comparable across contexts. In Study 1, using data from the UK’s Millennium Cohort Study, we investigate the different levels of RAE bias across school-level academic subjects and “personality” traits. Study 2 concerns biased admissions to elite English Premier League soccer academies, and shows the model can still be used with minimal data. We also develop two practical metrics: the discrimination index (ID), to quantify the disadvantages facing cohort-younger children; and the wastage metric (W), to quantify the loss through untapped potential. TTG is sufficiently well-specified to simulate the consequences of ID and W for policy change. PMID:28426748

Contribution of several volatile phenols and their glycoconjugates to smoke-related sensory properties of red wine.

PubMed

Parker, Mango; Osidacz, Patricia; Baldock, Gayle A; Hayasaka, Yoji; Black, Cory A; Pardon, Kevin H; Jeffery, David W; Geue, Jason P; Herderich, Markus J; Francis, I Leigh

2012-03-14

Guaiacol and 4-methylguaiacol are well-known as contributors to the flavor of wines made from smoke-affected grapes, but there are other volatile phenols commonly found in smoke from forest fires that are also potentially important. The relationships between the concentration of a range of volatile phenols and their glycoconjugates with the sensory characteristics of wines and model wines were investigated. Modeling of the attribute ratings from a sensory descriptive analysis of smoke-affected wines with their chemical composition indicated the concentrations of guaiacol, o-cresol, m-cresol, and p-cresol were related to smoky attributes. The best-estimate odor thresholds of these compounds were determined in red wine, together with the flavor threshold of guaiacol. Guaiacol β-D-glucoside and m-cresol β-D-glucoside in model wine were found to give rise to a smoky/ashy flavor in-mouth, and the respective free volatiles were released. The study indicated that a combination of volatile phenols and their glycosides produces an undesirable smoke flavor in affected wines. The observation of flavor generation from nonvolatile glycoconjugates in-mouth has potentially important implications.

Computer Simulations of Polytetrafluoroethylene in the Solid State

NASA Astrophysics Data System (ADS)

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

1996-03-01

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

Airport Landside. Volume II. The Airport Landside Simulation Model (ALSIM) Description and Users Guide.

DOT National Transportation Integrated Search

1982-06-01

This volume provides a general description of the Airport Landside Simulation Model. A summary of simulated passenger and vehicular processing through the landside is presented. Program operating characteristics and assumptions are documented and a c...

Description of Updates for MCCEM Version 1.2 (February 2001)

EPA Pesticide Factsheets

The EPA Office of Pollution Prevention and Toxics, Economics, Exposure, and Technology Division has developed several exposure assessment tools and models. A description of the models and tools and the definition of exposure are given in separate web page

Waste Reduction Model (WARM) Material Descriptions and ...

EPA Pesticide Factsheets

2017-02-14

This page provides a summary of the materials included in EPA’s Waste Reduction Model (WARM). The page includes a list of materials, a description of the material as defined in the primary data source, and citations for primary data sources.

A methodological approach for using high-level Petri Nets to model the immune system response.

PubMed

Pennisi, Marzio; Cavalieri, Salvatore; Motta, Santo; Pappalardo, Francesco

2016-12-22

Mathematical and computational models showed to be a very important support tool for the comprehension of the immune system response against pathogens. Models and simulations allowed to study the immune system behavior, to test biological hypotheses about diseases and infection dynamics, and to improve and optimize novel and existing drugs and vaccines. Continuous models, mainly based on differential equations, usually allow to qualitatively study the system but lack in description; conversely discrete models, such as agent based models and cellular automata, permit to describe in detail entities properties at the cost of losing most qualitative analyses. Petri Nets (PN) are a graphical modeling tool developed to model concurrency and synchronization in distributed systems. Their use has become increasingly marked also thanks to the introduction in the years of many features and extensions which lead to the born of "high level" PN. We propose a novel methodological approach that is based on high level PN, and in particular on Colored Petri Nets (CPN), that can be used to model the immune system response at the cellular scale. To demonstrate the potentiality of the approach we provide a simple model of the humoral immune system response that is able of reproducing some of the most complex well-known features of the adaptive response like memory and specificity features. The methodology we present has advantages of both the two classical approaches based on continuous and discrete models, since it allows to gain good level of granularity in the description of cells behavior without losing the possibility of having a qualitative analysis. Furthermore, the presented methodology based on CPN allows the adoption of the same graphical modeling technique well known to life scientists that use PN for the modeling of signaling pathways. Finally, such an approach may open the floodgates to the realization of multi scale models that integrate both signaling pathways (intra cellular) models and cellular (population) models built upon the same technique and software.

Quantum descriptions of singularities leading to pair creation. [of gravitons

NASA Technical Reports Server (NTRS)

Misner, C. W.

1974-01-01

A class of cosmological models is analyzed which provide a mathematically convenient (but idealized) description of a cosmological singularity that develops into a pair creation epoch and terminates in an adiabatic expansion with redshifting particle energies. This class of models was obtained by Gowdy (1971, 1974) as a set of exact solutions of the classical empty space Einstein equations describing inhomogeneous universes populated only by gravitational waves. It is shown that these models can be used to exhibit simplified models of quantized gravitational fields, and that a quantum description can be given arbitrarily near a cosmological singularity. Graviton pair creation occurs, and can be seen to convert anisotropic expansion rates into the energy of graviton pairs.

Multilevel model of polycrystalline materials: grain boundary sliding description

NASA Astrophysics Data System (ADS)

Sharifullina, E.; Shveykin, A.; Trusov, P.

2017-12-01

Material behavior description in a wide range of thermomechanical effects is one of the topical areas in mathematical modeling. Inclusion of grain boundary sliding as an important mechanism of polycrystalline material deformation at elevated temperatures and predominant deformation mechanism of metals and alloys in structural superplasticity allows to simulate various deformation regimes and their transitions (including superplasticity regime with switch-on and switch-off regimes). The paper is devoted to description of grain boundary sliding in structure of two-level model, based on crystal plasticity, and relations for determination the contribution of this mechanism to inelastic deformation. Some results are presented concerning computational experiments of polycrystalline representative volume deformation using developed model.

Global Core Plasma Model

NASA Technical Reports Server (NTRS)

Gallagher, Dennis L.; Craven, Paul D.; Comfort, Richard H.

1999-01-01

Over 40 years of ground and spacecraft plasmaspheric measurements have resulted in many statistical descriptions of plasmaspheric properties. In some cases, these properties have been represented as analytical descriptions that are valid for specific regions or conditions. For the most part, what has not been done is to extend regional empirical descriptions or models to the plasmasphere as a whole. In contrast, many related investigations depend on the use of representative plasmaspheric conditions throughout the inner magnetosphere. Wave propagation, involving the transport of energy through the magnetosphere, is strongly affected by thermal plasma density and its composition. Ring current collisional and wave particle losses also strongly depend on these quantities. Plasmaspheric also plays a secondary role in influencing radio signals from the Global Positioning System satellites. The Global Core Plasma Model (GCPM) is an attempt to assimilate previous empirical evidence and regional models for plasmaspheric density into a continuous, smooth model of thermal plasma density in the inner magnetosphere. In that spirit, the International Reference Ionosphere is currently used to complete the low altitude description of density and composition in the model. The models and measurements on which the GCPM is currently based and its relationship to IRI will be discussed.

Performance Estimation for Two-Dimensional Brownian Rotary Ratchet Systems

NASA Astrophysics Data System (ADS)

Tutu, Hiroki; Horita, Takehiko; Ouchi, Katsuya

2015-04-01

Within the context of the Brownian ratchet model, a molecular rotary system that can perform unidirectional rotations induced by linearly polarized ac fields and produce positive work under loads was studied. The model is based on the Langevin equation for a particle in a two-dimensional (2D) three-tooth ratchet potential of threefold symmetry. The performance of the system is characterized by the coercive torque, i.e., the strength of the load competing with the torque induced by the ac driving field, and the energy efficiency in force conversion from the driving field to the torque. We propose a master equation for coarse-grained states, which takes into account the boundary motion between states, and develop a kinetic description to estimate the mean angular momentum (MAM) and powers relevant to the energy balance equation. The framework of analysis incorporates several 2D characteristics and is applicable to a wide class of models of smooth 2D ratchet potential. We confirm that the obtained expressions for MAM, power, and efficiency of the model can enable us to predict qualitative behaviors. We also discuss the usefulness of the torque/power relationship for experimental analyses, and propose a characteristic for 2D ratchet systems.

Neurocognitive mechanisms of statistical-sequential learning: what do event-related potentials tell us?

PubMed Central

Daltrozzo, Jerome; Conway, Christopher M.

2014-01-01

Statistical-sequential learning (SL) is the ability to process patterns of environmental stimuli, such as spoken language, music, or one’s motor actions, that unfold in time. The underlying neurocognitive mechanisms of SL and the associated cognitive representations are still not well understood as reflected by the heterogeneity of the reviewed cognitive models. The purpose of this review is: (1) to provide a general overview of the primary models and theories of SL, (2) to describe the empirical research – with a focus on the event-related potential (ERP) literature – in support of these models while also highlighting the current limitations of this research, and (3) to present a set of new lines of ERP research to overcome these limitations. The review is articulated around three descriptive dimensions in relation to SL: the level of abstractness of the representations learned through SL, the effect of the level of attention and consciousness on SL, and the developmental trajectory of SL across the life-span. We conclude with a new tentative model that takes into account these three dimensions and also point to several promising new lines of SL research. PMID:24994975

Modelling the long-term fate of mercury in a lowland tidal river. I. Description of two finite segment models.

PubMed

Braga, M Cristina B; Birkett, Jason W; Lester, John N; Shaw, George

2010-02-01

Crucial determinants of the potential effects of mercury in aquatic ecosystems are the speciation, partitioning, and cycling of its various species. These processes are affected by site-specific factors, such as water chemistry, sediment transport, and hydrodynamics. This study presents two different approaches to the development of one-dimensional/dynamic-deterministic models for the evaluation and prediction of mercury contamination in a lowland tidal river, the River Yare (Norfolk, UK). The models described here were developed to encompass the entire river system and address the mass balance of mercury in a multicompartment system, including tidal reversal and saline limit. The models were focused on river systems, with the River Yare being used as a case study because previous modelling studies have been centred on lakes and wetlands whilst there is a paucity of information for rivers. Initial comparisons with actual measured water parameters (salinity and suspended solids) indicate that both models exhibit good agreement with the actual values.

The relationship between symbolic interactionism and interpretive description.

PubMed

Oliver, Carolyn

2012-03-01

In this article I explore the relationship between symbolic interactionist theory and interpretive description methodology. The two are highly compatible, making symbolic interactionism an excellent theoretical framework for interpretive description studies. The pragmatism underlying interpretive description supports locating the methodology within this cross-disciplinary theory to make it more attractive to nonnursing researchers and expand its potential to address practice problems across the applied disciplines. The theory and method are so compatible that symbolic interactionism appears to be part of interpretive description's epistemological foundations. Interpretive description's theoretical roots have, to date, been identified only very generally in interpretivism and the philosophy of nursing. A more detailed examination of its symbolic interactionist heritage furthers the contextualization or forestructuring of the methodology to meet one of its own requirements for credibility.

Nationwide lithological interpretation of cone penetration tests using neural networks

NASA Astrophysics Data System (ADS)

van Maanen, Peter-Paul; Schokker, Jeroen; Harting, Ronald; de Bruijn, Renée

2017-04-01

The Geological Survey of the Netherlands (GSN) systematically produces 3D stochastic geological models of the Dutch subsurface. These voxel models are regarded essential in answering subsurface-related questions on, for example, aggregate resource potential, groundwater flow, land subsidence hazard and the planning and realization of large-scale infrastructural works. GeoTOP is the most recent and detailed generation of 3D voxel models. This model describes 3D stratigraphical and lithological variability up to a depth of 50 m using voxels of 100 × 100 × 0.5 m. Currently, visually described borehole samples are the primary input of these large-scale 3D geological models, both when modeling architecture and composition. Although tens of thousands of cone penetration tests (CPTs) are performed each year, mainly in the reconnaissance phase of construction activities, these data are hardly used as geological model input. There are many reasons why it is of interest to utilize CPT data for geological and lithological modeling of the Dutch subsurface, such as: 1) CPTs are more abundant than borehole descriptions, 2) CPTs are cheaper and easier to gather, and 3) CPT data are more quantitative and uniform than visual sample descriptions. This study uses CPTs and the lithological descriptions of associated nearby undisturbed drilling cores collected by the GSN to establish a nationwide reference dataset for physical and chemical properties of the shallow subsurface. The 167 CPT-core pairs were collected at 160 locations situated in the North, West and South of the Netherlands. These locations were chosen to cover the full extent of geological units and lithological composition in the upper 30 to 40 m of the subsurface in these areas. The distance between the CPT location and associated borehole is small, varying between 0 and 30 m, with an average of 6 m. For each 2 cm CPT interval the data was automatically annotated with the lithoclass from the associated core using a lithological classification script that is also used in GeoTOP to classify the visual sample descriptions. Based on this data a three-layer feedforward neural network was trained containing 5 different inputs: cone resistance, friction ratio, coordinates x and y, and interval depth z. Previous training attempts showed an increased performance when using additional inputs such as pore water pressure, but since these variables are not measured in the majority of CPTs, these were left out in the training procedure. The Newton conjugate-gradient algorithm was applied to train the network. 20-Fold cross-validation yielded 20 different trained nets and independent performance outcomes. Significant performance increase was found as compared to performances of conventional lithological classification charts. A similar neural network was then applied to new CPT data from a pilot area in the city of Rotterdam. This area has a limited number of visual sample descriptions and therefore, additional lithological information of the subsurface is desirable. The results of an evaluation of the neural network's outcomes in this area by geological experts are positive, which paves the way for future nationwide application of this method.

Impact of traffic intensity and pavement aggregate size on road dust particles loading

NASA Astrophysics Data System (ADS)

Amato, F.; Pandolfi, M.; Alastuey, A.; Lozano, A.; Contreras González, J.; Querol, X.

2013-10-01

Road dust emissions severely hamper PM10 urban air quality and their burden is expected to increase relatively to primary motor exhaust emissions. Beside the large influence of climate and meteorology, the emission potential varies widely also from one road to another due to numerous factors such as traffic conditions, pavement type and external sources. Nevertheless none of these factors is sufficiently known for a reliable description in emission modelling and for decision making in air quality management. In this study we carried out intensive road dust measurement campaigns in South Spain, with the aim of investigating the relationship between emission potential (i.e. road dust load) and traffic intensity, pavement aggregate size and distance from braking zones. Results indicate that, while no impact from braking activity can be drawn on the bulk road dust mass, an increase in traffic intensity or mean pavement aggregate size clearly reduce the single vehicle emission potential.

Importance of the ion-pair interactions in the OPEP coarse-grained force field: parametrization and validation.

PubMed

Sterpone, Fabio; Nguyen, Phuong H; Kalimeri, Maria; Derreumaux, Philippe

2013-10-08

We have derived new effective interactions that improve the description of ion-pairs in the OPEP coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all atom simulations by targeting the radial distribution function of the distance between the center of mass of the side-chains. The new potentials have been tested on several systems that differ in structural properties, thermodynamic stabilities and number of ion-pairs. Our modeling, by refining the packing of the charged amino-acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions.

Scattering of charged particles on two spatially separated time-periodic optical fields

NASA Astrophysics Data System (ADS)

Szabó, Lóránt Zs.; Benedict, Mihály G.; Földi, Péter

2017-12-01

We consider a monoenergetic beam of moving charged particles interacting with two separated oscillating electric fields. Time-periodic linear potential is assumed to model the light-particle interaction using a nonrelativistic, quantum mechanical description based on Gordon-Volkov states. Applying Floquet theory, we calculate transmission probabilities as a function of the laser field parameters. The transmission resonances in this Ramsey-like setup are interpreted as if they originated from a corresponding static double-potential barrier with heights equal to the ponderomotive potential resulting from the oscillating field. Due to the opening of new "Floquet channels," the resonances are repeated at input energies when the corresponding frequency is shifted by an integer multiple of the exciting frequency. These narrow resonances can be used as precise energy filters. The fine structure of the transmission spectra is determined by the phase difference between the two oscillating light fields, allowing for the optical control of the transmission.

Limits of the potential flow approach to the single-mode Rayleigh-Taylor problem

NASA Astrophysics Data System (ADS)

Ramaprabhu, P.; Dimonte, Guy; Young, Yuan-Nan; Calder, A. C.; Fryxell, B.

2006-12-01

We report on the behavior of a single-wavelength Rayleigh-Taylor flow at late times. The calculations were performed in a long square duct (λ×λ×8λ) , using four different numerical simulations. In contradiction with potential flow theories that predict a constant terminal velocity, the single-wavelength Rayleigh-Taylor problem exhibits late-time acceleration. The onset of acceleration occurs as the bubble penetration depth exceeds the diameter of bubbles, and is observed for low and moderate density differences. Based on our simulations, we provide a phenomenological description of the observed acceleration, and ascribe this behavior to the formation of Kelvin-Helmholtz vortices on the bubble-spike interface that diminish the friction drag, while the associated induced flow propels the bubbles forward. For large density ratios, the formation of secondary instabilities is suppressed, and the bubbles remain terminal consistent with potential flow models.

Reproducible computational biology experiments with SED-ML - The Simulation Experiment Description Markup Language

PubMed Central

2011-01-01

Background The increasing use of computational simulation experiments to inform modern biological research creates new challenges to annotate, archive, share and reproduce such experiments. The recently published Minimum Information About a Simulation Experiment (MIASE) proposes a minimal set of information that should be provided to allow the reproduction of simulation experiments among users and software tools. Results In this article, we present the Simulation Experiment Description Markup Language (SED-ML). SED-ML encodes in a computer-readable exchange format the information required by MIASE to enable reproduction of simulation experiments. It has been developed as a community project and it is defined in a detailed technical specification and additionally provides an XML schema. The version of SED-ML described in this publication is Level 1 Version 1. It covers the description of the most frequent type of simulation experiments in the area, namely time course simulations. SED-ML documents specify which models to use in an experiment, modifications to apply on the models before using them, which simulation procedures to run on each model, what analysis results to output, and how the results should be presented. These descriptions are independent of the underlying model implementation. SED-ML is a software-independent format for encoding the description of simulation experiments; it is not specific to particular simulation tools. Here, we demonstrate that with the growing software support for SED-ML we can effectively exchange executable simulation descriptions. Conclusions With SED-ML, software can exchange simulation experiment descriptions, enabling the validation and reuse of simulation experiments in different tools. Authors of papers reporting simulation experiments can make their simulation protocols available for other scientists to reproduce the results. Because SED-ML is agnostic about exact modeling language(s) used, experiments covering models from different fields of research can be accurately described and combined. PMID:22172142

A 2D-3D strategy for resolving tsunami-generated debris flow in urban environments

NASA Astrophysics Data System (ADS)

Birjukovs Canelas, Ricardo; Conde, Daniel; Garcia-Feal, Orlando; João Telhado, Maria; Ferreira, Rui M. L.

2017-04-01

The incorporation of solids, either sediment from the natural environment or remains from buildings or infrastructures is a relevant feature of tsunami run-up in urban environments, greatly increasing the destructive potential of tsunami propagation. Two-dimensional (2D) models have been used to assess the propagation of the bore, even in dense urban fronts. Computational advances are introduced in this work, namely a fully lagrangian, 3D description of the fluid-solid flow, coupled with a high performance meshless implementation capable of dealing with large domains and fine discretizations. A Smoothed Particle Hydrodynamics (SPH) Navier-Stokes discretization and a Distributed Contact Discrete Element Method (DCDEM) description of solid-solid interactions provide a state-of the-art fluid-solid flow description. Together with support for arbitrary geometries, centimetre scale resolution simulations of a city section in Lisbon downtown are presented. 2D results are used as boundary conditions for the 3D model, characterizing the incoming wave as it approaches the coast. It is shown that the incoming bore is able to mobilize and incorporate standing vehicles and other urban hardware. Such fully featured simulation provides explicit description of the interactions among fluid, floating debris (vehicles and urban furniture), the buildings and the pavement. The proposed model presents both an innovative research tool for the study of these flows and a powerful and robust approach to study, design and test mitigation solutions at the local scale. At the same time, due to the high time and space resolution of these methodologies, new questions are raised: scenario-building and initial configurations play a crucial role but they do not univocally determine the final configuration of the simulation, as the solution of the Navier-Stokes equations for high Reynolds numbers possesses a high number of degrees of freedom. This calls for conducting the simulations in a statistical framework, involving both initial conditions generation and interpretation of results, which is only attainable under very high standards of computational efficiency. This research as partially supported by Portuguese and European funds, within programs COMPETE2020 and PORL-FEDER, through project PTDC/ECM-HID/6387/2014 granted by the National Foundation for Science and Technology (FCT).

Double-well dynamics of noise-driven control activation in human intermittent control: the case of stick balancing.

PubMed

Zgonnikov, Arkady; Lubashevsky, Ihor

2015-11-01

When facing a task of balancing a dynamic system near an unstable equilibrium, humans often adopt intermittent control strategy: Instead of continuously controlling the system, they repeatedly switch the control on and off. Paradigmatic example of such a task is stick balancing. Despite the simplicity of the task itself, the complexity of human intermittent control dynamics in stick balancing still puzzles researchers in motor control. Here we attempt to model one of the key mechanisms of human intermittent control, control activation, using as an example the task of overdamped stick balancing. In doing so, we focus on the concept of noise-driven activation, a more general alternative to the conventional threshold-driven activation. We describe control activation as a random walk in an energy potential, which changes in response to the state of the controlled system. By way of numerical simulations, we show that the developed model captures the core properties of human control activation observed previously in the experiments on overdamped stick balancing. Our results demonstrate that the double-well potential model provides tractable mathematical description of human control activation at least in the considered task and suggest that the adopted approach can potentially aid in understanding human intermittent control in more complex processes.

Pulsed electrodeposition of two-dimensional Ag nanostructures on Au(111).

PubMed

Borissov, D; Tsekov, R; Freyland, W

2006-08-17

One-step pulsed potential electrodeposition of Ag on Au(111) in the underpotential deposition (UPD) region has been studied in 0.5 mM Ag2SO4 + 0.1 M H2SO4 aqueous electrolyte at various pulse durations from 0.2 to 500 ms. Evolution of the deposited Ag nanostructures was followed by in situ scanning tunneling microscopy (STM) and by measurement of the respective current transients. At short pulse durations a relatively high number density (4 x 10(11) cm(-2)) of two-dimensional Ag clusters with a narrow size and distance distribution is observed. They exhibit a remarkably high stability characterized by a dissolution potential which lies about 200 mV more anodically than the typical potential of Ag-(1 x 1) monolayer dissolution. To elucidate the underlying nucleation and growth mechanism, two models have been considered: two-dimensional lattice incorporation and a newly developed coupled diffusion-adsorption model. The first one yields a qualitative description of the current transients, whereas the second one is in nearly quantitative agreement with the experimental data. In this model the transformation of a Ag-(3 x 3) into a Ag-(1 x 1) structure indicated in the cyclic voltammogram (peaks at 520 vs 20 mV) is taken into account.

A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks

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

Annapureddy, Harsha Vardhan Reddy; Nune, Satish K.; Motkuri, Radha K.

2015-01-08

Computational studies on nanofluids composed of metal organic frameworks (MOFs) were performed using molecular modeling techniques. Grand Canonical Monte Carlo (GCMC) simulations were used to study adsorption behavior of 1,1,1,3,3-pentafluoropropane (R-245fa) in a MIL-101 MOF at various temperatures. To understand the stability of the nanofluid composed of MIL-101 particles, we performed molecular dynamics simulations to compute potentials of mean force between hypothetical MIL-101 fragments terminated with two different kinds of modulators in R-245fa and water. Our computed potentials of mean force results indicate that the MOF particles tend to disperse better in water than in R-245fa. The reasons for thismore » observation were analyzed and discussed. Our results agree with experimental results indicating that the employed potential models and modeling approaches provide good description of molecular interactions and the reliabilities. Work performed by LXD was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Work performed by HVRA, SKN, RKM, and PBM was supported by the Office of Energy Efficiency and Renewable Energy, Geothermal Technologies Program. Pacific Northwest National Laboratory is a multiprogram national laboratory operated for DOE by Battelle.« less

Disentangling the f(R)-duality

NASA Astrophysics Data System (ADS)

Broy, Benedict J.; Pedro, Francisco G.; Westphal, Alexander

2015-03-01

Motivated by UV realisations of Starobinsky-like inflation models, we study generic exponential plateau-like potentials to understand whether an exact f(R)-formulation may still be obtained when the asymptotic shift-symmetry of the potential is broken for larger field values. Potentials which break the shift symmetry with rising exponentials at large field values only allow for corresponding f(R)-descriptions with a leading order term Rn with 1

Memories and NASA Spacecraft: A Description of Memories, Radiation Failure Modes, and System Design Considerations

NASA Technical Reports Server (NTRS)

LaBel, Kenneth A.; Ladbury, Ray; Oldhamm, Timothy

2010-01-01

As NASA has evolved it's usage of spaceflight computing, memory applications have followed as well. In this slide presentation, the history of NASA's memories from magnetic core and tape recorders to current semiconductor approaches is discussed. There is a brief description of current functional memory usage in NASA space systems followed by a description of potential radiation-induced failure modes along with considerations for reliable system design.